Siesta Version: siesta-3.2-pl-5 Architecture : intel11-bullxmpi Compiler flags: mpif90 -w -O1 -mp PARALLEL version * Running on 12 nodes in parallel >> Start of run: 7-MAY-2017 23:35:50 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input ************************** Dump of input data file **************************** # Created by GDIS version 0.90.0 # SystemLabel pos-1-1 NumberOfAtoms 135 NumberOfSpecies 4 %block ChemicalSpeciesLabel 1 13 Al 2 8 O 3 30 Zn 4 1 H %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 0.484242390 0.421414550 0.378914400 2 0.484242110 0.912518750 0.376199490 2 0.984392660 0.169719690 0.376194590 2 0.984367300 0.669611040 0.375150920 2 0.649132560 0.164149380 0.376084870 2 0.649798270 0.660617710 0.378688630 2 0.810153960 0.422228270 0.379867860 2 0.816923340 0.918977080 0.374907820 2 0.157908810 0.421940030 0.379409210 2 0.151806590 0.918833040 0.375148940 2 0.319562750 0.163967140 0.376105700 2 0.318853550 0.660387420 0.378665260 2 0.651218000 0.329168290 0.365729380 3 0.651785590 0.829322450 0.367631020 3 0.984029070 0.338998710 0.369903410 3 0.984428580 0.836957270 0.365736220 3 0.317807690 0.328922260 0.365616580 3 0.316867530 0.829298040 0.367662630 3 0.484307750 0.078554140 0.365892940 3 0.484331430 0.587647840 0.361793720 3 0.150575990 0.086687320 0.365716980 3 0.148863620 0.587065950 0.363737210 3 0.818231160 0.086672040 0.365685570 3 0.819677030 0.586727330 0.363865550 3 0.650668470 0.330130100 0.323253190 2 0.651146030 0.827633240 0.323672060 2 0.984254400 0.335660650 0.325420810 2 0.984386430 0.829497860 0.322468780 2 0.318159940 0.329964230 0.323141470 2 0.317557620 0.827814040 0.323708570 2 0.484379130 0.079986820 0.322379780 2 0.484369110 0.580848960 0.320771160 2 0.149666350 0.082377540 0.322173870 2 0.152344210 0.580557590 0.321694520 2 0.819130030 0.082520870 0.322153610 2 0.816350410 0.580610730 0.321815650 2 0.818200870 0.412041210 0.309401310 3 0.816867030 0.913119570 0.309638530 3 0.150509160 0.411962880 0.309384630 3 0.151836310 0.913114020 0.309606020 3 0.484415720 0.411606490 0.309065050 3 0.484393220 0.911723920 0.309716690 3 0.650932460 0.162934540 0.308798320 3 0.651817190 0.664576670 0.307599290 3 0.317778950 0.162805740 0.308766580 3 0.316977960 0.664713300 0.307634910 3 0.984428000 0.171000960 0.309304570 3 0.984321460 0.663140700 0.308634480 3 0.817704490 0.419798980 0.267388110 2 0.817700470 0.919819950 0.267392690 2 0.151032620 0.419814110 0.267384340 2 0.151019200 0.919798040 0.267385460 2 0.484346810 0.419778650 0.267395050 2 0.484354290 0.919784560 0.267395620 2 0.651061060 0.171190900 0.265980390 2 0.651038450 0.671164670 0.265960330 2 0.984400000 0.171272690 0.266201720 2 0.984390240 0.671284660 0.266164870 2 0.317705920 0.171188890 0.266001450 2 0.317700290 0.671201330 0.266035910 2 0.817856040 0.085850280 0.253184650 3 0.817826260 0.585845360 0.253175970 3 0.484361290 0.085729780 0.253171190 3 0.484338140 0.585735500 0.253171180 3 0.150896310 0.085876630 0.253185980 3 0.150934560 0.585870680 0.253182500 3 0.317702910 0.339052480 0.252875770 3 0.317700800 0.839047060 0.252880410 3 0.984346790 0.338998440 0.252886980 3 0.984343940 0.838983090 0.252889240 3 0.651021270 0.339071820 0.252874490 3 0.651025200 0.839030620 0.252876860 3 0.817736220 0.082919340 0.211979440 2 0.817746190 0.582912810 0.211967330 2 0.484355190 0.082897260 0.211953590 2 0.484330330 0.582905170 0.211951400 2 0.150993150 0.082922070 0.211981310 2 0.151001620 0.582935200 0.211982280 2 0.317685530 0.342555400 0.211081090 2 0.317694600 0.842560000 0.211086500 2 0.984368700 0.342526980 0.211101210 2 0.984365410 0.842535340 0.211097540 2 0.651025840 0.342572510 0.211077180 2 0.651029160 0.842594290 0.211071910 2 0.984368050 0.171605260 0.200473720 3 0.984369240 0.671609230 0.200471000 3 0.317702460 0.171598400 0.200480440 3 0.317702660 0.671607720 0.200478320 3 0.651045760 0.171603040 0.200486090 3 0.651043720 0.671603070 0.200487180 3 0.151025670 0.420949070 0.194802460 3 0.151031920 0.920950830 0.194808590 3 0.817709080 0.420943060 0.194806010 3 0.817709820 0.920957510 0.194805390 3 0.484373660 0.420946670 0.194803580 3 0.484368780 0.920946690 0.194799810 3 0.317691870 0.172583730 0.159722930 2 0.317681350 0.672585460 0.159722260 2 0.984380370 0.172577570 0.159718860 2 0.984376190 0.672582870 0.159717480 2 0.651049470 0.172587790 0.159726140 2 0.651043470 0.672588260 0.159726890 2 0.817700710 0.425537840 0.152232460 2 0.817702910 0.925541680 0.152233210 2 0.484379790 0.425539580 0.152229710 2 0.484376060 0.925541260 0.152229450 2 0.151035180 0.425526430 0.152234130 2 0.151036200 0.925527380 0.152233220 2 0.484376730 0.097741370 0.144925590 3 0.484373220 0.597735110 0.144926460 3 0.151045420 0.097725340 0.144921350 3 0.151040600 0.597722040 0.144920150 3 0.817705750 0.097730970 0.144923680 3 0.817700720 0.597732570 0.144923380 3 0.984370460 0.327804350 0.138931430 3 0.984376800 0.827808360 0.138930040 3 0.651043120 0.327806360 0.138932940 3 0.651045490 0.827809120 0.138934280 3 0.317709750 0.327812420 0.138932900 3 0.317710140 0.827810050 0.138932180 3 0.484377270 0.238240990 0.116194950 2 0.484376580 0.738243180 0.116197030 2 0.817703940 0.238237320 0.116191640 2 0.817698150 0.738239890 0.116190920 2 0.151040930 0.238238060 0.116191850 2 0.151038980 0.738235220 0.116191080 2 0.484379790 0.226575530 0.096195470 4 0.484369990 0.726583530 0.096198500 4 0.817693900 0.226600750 0.096193520 4 0.817686930 0.726605000 0.096192650 4 0.151038190 0.226592390 0.096187990 4 0.151036580 0.726586920 0.096186970 4 0.317653250 0.506937540 0.411451880 1 0.648156650 0.508212350 0.411800950 1 0.985582165 0.509100560 0.411800950 1 %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-1-1 reinit: ----------------------------------------------------------------------- initatom: Reading input for the pseudopotentials and atomic orbitals ---------- Species number: 1 Label: Al Atomic number: 13 Species number: 2 Label: O Atomic number: 8 Species number: 3 Label: Zn Atomic number: 30 Species number: 4 Label: H Atomic number: 1 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 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 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. 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. =============================================================================== 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: _________________________________________________________________________ =============================================================================== 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: _________________________________________________________________________ prinput: Basis input ---------------------------------------------------------- PAO.BasisType split %block ChemicalSpeciesLabel 1 13 Al # Species index, atomic number, species label 2 8 O # Species index, atomic number, species label 3 30 Zn # Species index, atomic number, species label 4 1 H # Species index, atomic number, species label %endblock ChemicalSpeciesLabel %block PAO.Basis # Define Basis set 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 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 %endblock PAO.Basis prinput: ---------------------------------------------------------------------- coor: Atomic-coordinates input format = Fractional siesta: Atomic coordinates (Bohr) and species siesta: 8.92236 8.96588 34.57860 2 1 siesta: 8.92236 19.41446 34.33085 2 2 siesta: 18.13783 3.61090 34.33040 2 3 siesta: 18.13737 14.24643 34.23516 2 4 siesta: 11.96053 3.49239 34.32039 2 5 siesta: 11.97280 14.05509 34.55800 2 6 siesta: 14.92741 8.98319 34.66561 2 7 siesta: 15.05214 19.55186 34.21297 2 8 siesta: 2.90953 8.97706 34.62376 2 9 siesta: 2.79710 19.54880 34.23498 2 10 siesta: 5.88807 3.48851 34.32229 2 11 siesta: 5.87501 14.05019 34.55587 2 12 siesta: 11.99895 7.00328 33.37538 3 13 siesta: 12.00941 17.64440 33.54891 3 14 siesta: 18.13113 7.21243 33.75629 3 15 siesta: 18.13849 17.80683 33.37600 3 16 siesta: 5.85574 6.99804 33.36508 3 17 siesta: 5.83841 17.64388 33.55180 3 18 siesta: 8.92357 1.67129 33.39030 3 19 siesta: 8.92400 12.50261 33.01622 3 20 siesta: 2.77442 1.84433 33.37424 3 21 siesta: 2.74287 12.49023 33.19358 3 22 siesta: 15.07624 1.84401 33.37138 3 23 siesta: 15.10288 12.48302 33.20529 3 24 siesta: 11.98883 7.02374 29.49913 2 25 siesta: 11.99763 17.60846 29.53735 2 26 siesta: 18.13528 7.14141 29.69694 2 27 siesta: 18.13772 17.64813 29.42754 2 28 siesta: 5.86223 7.02021 29.48893 2 29 siesta: 5.85113 17.61231 29.54068 2 30 siesta: 8.92488 1.70177 29.41942 2 31 siesta: 8.92470 12.35796 29.27262 2 32 siesta: 2.75766 1.75264 29.40063 2 33 siesta: 2.80700 12.35176 29.35689 2 34 siesta: 15.09280 1.75569 29.39878 2 35 siesta: 15.04159 12.35289 29.36794 2 36 siesta: 15.07568 8.76646 28.23504 3 37 siesta: 15.05111 19.42724 28.25669 3 38 siesta: 2.77319 8.76479 28.23352 3 39 siesta: 2.79765 19.42712 28.25373 3 40 siesta: 8.92556 8.75721 28.20436 3 41 siesta: 8.92514 19.39755 28.26382 3 42 siesta: 11.99369 3.46654 28.18002 3 43 siesta: 12.01000 14.13932 28.07060 3 44 siesta: 5.85521 3.46380 28.17712 3 45 siesta: 5.84045 14.14223 28.07385 3 46 siesta: 18.13848 3.63816 28.22622 3 47 siesta: 18.13652 14.10877 28.16507 3 48 siesta: 15.06654 8.93151 24.40104 2 49 siesta: 15.06646 19.56979 24.40146 2 50 siesta: 2.78284 8.93183 24.40070 2 51 siesta: 2.78259 19.56933 24.40080 2 52 siesta: 8.92429 8.93108 24.40168 2 53 siesta: 8.92442 19.56904 24.40173 2 54 siesta: 11.99606 3.64220 24.27258 2 55 siesta: 11.99565 14.27948 24.27075 2 56 siesta: 18.13797 3.64394 24.29278 2 57 siesta: 18.13779 14.28204 24.28941 2 58 siesta: 5.85386 3.64216 24.27450 2 59 siesta: 5.85376 14.28026 24.27765 2 60 siesta: 15.06933 1.82652 23.10488 3 61 siesta: 15.06878 12.46426 23.10409 3 62 siesta: 8.92455 1.82396 23.10365 3 63 siesta: 8.92413 12.46192 23.10365 3 64 siesta: 2.78033 1.82708 23.10500 3 65 siesta: 2.78103 12.46480 23.10468 3 66 siesta: 5.85380 7.21357 23.07669 3 67 siesta: 5.85377 17.85130 23.07711 3 68 siesta: 18.13699 7.21242 23.07771 3 69 siesta: 18.13693 17.84993 23.07792 3 70 siesta: 11.99533 7.21398 23.07657 3 71 siesta: 11.99540 17.85095 23.07679 3 72 siesta: 15.06712 1.76417 19.34461 2 73 siesta: 15.06730 12.40187 19.34351 2 74 siesta: 8.92444 1.76370 19.34225 2 75 siesta: 8.92398 12.40170 19.34205 2 76 siesta: 2.78211 1.76422 19.34478 2 77 siesta: 2.78227 12.40234 19.34487 2 78 siesta: 5.85348 7.28810 19.26263 2 79 siesta: 5.85365 17.92604 19.26313 2 80 siesta: 18.13739 7.28749 19.26447 2 81 siesta: 18.13733 17.92551 19.26413 2 82 siesta: 11.99541 7.28846 19.26228 2 83 siesta: 11.99548 17.92677 19.26180 2 84 siesta: 18.13738 3.65102 18.29464 3 85 siesta: 18.13740 14.28894 18.29439 3 86 siesta: 5.85380 3.65087 18.29525 3 87 siesta: 5.85380 14.28891 18.29506 3 88 siesta: 11.99578 3.65097 18.29576 3 89 siesta: 11.99574 14.28881 18.29586 3 90 siesta: 2.78271 8.95598 17.77709 3 91 siesta: 2.78282 19.59385 17.77765 3 92 siesta: 15.06662 8.95585 17.77742 3 93 siesta: 15.06663 19.59400 17.77736 3 94 siesta: 8.92478 8.95593 17.77720 3 95 siesta: 8.92469 19.59377 17.77685 3 96 siesta: 5.85360 3.67184 14.57584 2 97 siesta: 5.85341 14.30971 14.57578 2 98 siesta: 18.13761 3.67170 14.57547 2 99 siesta: 18.13753 14.30966 14.57534 2 100 siesta: 11.99585 3.67192 14.57613 2 101 siesta: 11.99574 14.30977 14.57620 2 102 siesta: 15.06647 9.05361 13.89228 2 103 siesta: 15.06651 19.69153 13.89235 2 104 siesta: 8.92489 9.05364 13.89203 2 105 siesta: 8.92482 19.69152 13.89201 2 106 siesta: 2.78288 9.05336 13.89243 2 107 siesta: 2.78290 19.69122 13.89235 2 108 siesta: 8.92484 2.07951 13.22548 3 109 siesta: 8.92477 12.71722 13.22556 3 110 siesta: 2.78307 2.07917 13.22509 3 111 siesta: 2.78298 12.71694 13.22498 3 112 siesta: 15.06656 2.07929 13.22530 3 113 siesta: 15.06647 12.71717 13.22528 3 114 siesta: 18.13742 6.97426 12.67847 3 115 siesta: 18.13754 17.61218 12.67834 3 116 siesta: 11.99573 6.97430 12.67861 3 117 siesta: 11.99578 17.61220 12.67873 3 118 siesta: 5.85393 6.97443 12.67860 3 119 siesta: 5.85394 17.61222 12.67854 3 120 siesta: 8.92485 5.06874 10.60361 2 121 siesta: 8.92483 15.70662 10.60380 2 122 siesta: 15.06653 5.06866 10.60330 2 123 siesta: 15.06642 15.70655 10.60324 2 124 siesta: 2.78299 5.06868 10.60332 2 125 siesta: 2.78295 15.70646 10.60325 2 126 siesta: 8.92489 4.82055 8.77851 4 127 siesta: 8.92471 15.45856 8.77879 4 128 siesta: 15.06634 4.82108 8.77833 4 129 siesta: 15.06621 15.45901 8.77826 4 130 siesta: 2.78294 4.82091 8.77783 4 131 siesta: 2.78291 15.45863 8.77774 4 132 siesta: 5.85289 10.78544 37.54788 1 133 siesta: 11.94255 10.81256 37.57973 1 134 siesta: 18.15975 10.83146 37.57973 1 135 siesta: System type = slab initatomlists: Number of atoms, orbitals, and projectors: 135 1827 2118 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: 1131.000000 Total ionic charge: 1131.000000 * ProcessorY, Blocksize: 3 24 Kpoints in: 6 . Kpoints trimmed: 5 siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 -0.113669 0.000000 0.000000 0.222222 siesta: 2 0.000000 0.000000 0.000000 0.111111 siesta: 3 -0.113669 0.098441 0.000000 0.222222 siesta: 4 0.000000 0.098441 0.000000 0.222222 siesta: 5 0.113669 0.098441 0.000000 0.222222 siesta: k-grid: Number of k-points = 5 siesta: k-grid: Cutoff (effective) = 14.625 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 3 0 0 0.000 siesta: k-grid: 0 3 0 0.000 siesta: k-grid: 0 0 1 0.000 Naive supercell factors: 3 2 1 superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 * Maximum dynamic memory allocated = 4 MB siesta: ============================== Begin CG move = 0 ============================== outcoor: Atomic coordinates (fractional): 0.48424239 0.42141455 0.37891440 2 1 O 0.48424211 0.91251875 0.37619949 2 2 O 0.98439266 0.16971969 0.37619459 2 3 O 0.98436730 0.66961104 0.37515092 2 4 O 0.64913256 0.16414938 0.37608487 2 5 O 0.64979827 0.66061771 0.37868863 2 6 O 0.81015396 0.42222827 0.37986786 2 7 O 0.81692334 0.91897708 0.37490782 2 8 O 0.15790881 0.42194003 0.37940921 2 9 O 0.15180659 0.91883304 0.37514894 2 10 O 0.31956275 0.16396714 0.37610570 2 11 O 0.31885355 0.66038742 0.37866526 2 12 O 0.65121800 0.32916829 0.36572938 3 13 Zn 0.65178559 0.82932245 0.36763102 3 14 Zn 0.98402907 0.33899871 0.36990341 3 15 Zn 0.98442858 0.83695727 0.36573622 3 16 Zn 0.31780769 0.32892226 0.36561658 3 17 Zn 0.31686753 0.82929804 0.36766263 3 18 Zn 0.48430775 0.07855414 0.36589294 3 19 Zn 0.48433143 0.58764784 0.36179372 3 20 Zn 0.15057599 0.08668732 0.36571698 3 21 Zn 0.14886362 0.58706595 0.36373721 3 22 Zn 0.81823116 0.08667204 0.36568557 3 23 Zn 0.81967703 0.58672733 0.36386555 3 24 Zn 0.65066847 0.33013010 0.32325319 2 25 O 0.65114603 0.82763324 0.32367206 2 26 O 0.98425440 0.33566065 0.32542081 2 27 O 0.98438643 0.82949786 0.32246878 2 28 O 0.31815994 0.32996423 0.32314147 2 29 O 0.31755762 0.82781404 0.32370857 2 30 O 0.48437913 0.07998682 0.32237978 2 31 O 0.48436911 0.58084896 0.32077116 2 32 O 0.14966635 0.08237754 0.32217387 2 33 O 0.15234421 0.58055759 0.32169452 2 34 O 0.81913003 0.08252087 0.32215361 2 35 O 0.81635041 0.58061073 0.32181565 2 36 O 0.81820087 0.41204121 0.30940131 3 37 Zn 0.81686703 0.91311957 0.30963853 3 38 Zn 0.15050916 0.41196288 0.30938463 3 39 Zn 0.15183631 0.91311402 0.30960602 3 40 Zn 0.48441572 0.41160649 0.30906505 3 41 Zn 0.48439322 0.91172392 0.30971669 3 42 Zn 0.65093246 0.16293454 0.30879832 3 43 Zn 0.65181719 0.66457667 0.30759929 3 44 Zn 0.31777895 0.16280574 0.30876658 3 45 Zn 0.31697796 0.66471330 0.30763491 3 46 Zn 0.98442800 0.17100096 0.30930457 3 47 Zn 0.98432146 0.66314070 0.30863448 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31765325 0.50693754 0.41145188 1 133 Al 0.64815665 0.50821235 0.41180095 1 134 Al 0.98558216 0.50910056 0.41180095 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -0.0002 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e * Maximum dynamic memory allocated = 182 MB stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -12435.434958 siesta: Eions = 140351.221046 siesta: Ena = 12284.444789 siesta: Ekin = 113571.715063 siesta: Enl = -83691.418606 siesta: DEna = -0.003026 siesta: DUscf = 0.000000 siesta: DUext = 0.000000 siesta: Exc = -19954.201652 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -118283.304612 siesta: Etot = -118140.684478 siesta: FreeEng = -118140.684478 siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118283.3046 -118140.6845 -118140.6845 1.8869 -5.7146 timer: Routine,Calls,Time,% = IterSCF 1 736.313 93.87 elaps: Routine,Calls,Wall,% = IterSCF 1 61.710 93.99 Dipole moment in unit cell = 0.0000 0.0000 28.8654 D Electric field for dipole correction = 0.000000 0.000000 -0.007978 Ry/Bohr/e siesta: 2 -119135.0862 -117989.6076 -117989.6269 16.6670 3.8674 Dipole moment in unit cell = 0.0000 0.0000 0.4393 D Electric field for dipole correction = 0.000000 0.000000 -0.000121 Ry/Bohr/e siesta: 3 -118237.0688 -118150.5777 -118150.7288 1.6941 -5.5333 Dipole moment in unit cell = 0.0000 0.0000 1.5168 D Electric field for dipole correction = 0.000000 0.000000 -0.000419 Ry/Bohr/e siesta: 4 -118214.5646 -118148.3062 -118148.3408 1.0818 -2.3407 Dipole moment in unit cell = 0.0000 0.0000 1.0736 D Electric field for dipole correction = 0.000000 0.000000 -0.000297 Ry/Bohr/e siesta: 5 -118219.3477 -118145.8563 -118145.9227 1.0855 -2.1440 Dipole moment in unit cell = 0.0000 0.0000 -1.9565 D Electric field for dipole correction = 0.000000 0.000000 0.000541 Ry/Bohr/e siesta: 6 -118207.5657 -118144.5263 -118144.6129 0.8323 -2.7559 Dipole moment in unit cell = 0.0000 0.0000 -3.6598 D Electric field for dipole correction = 0.000000 0.000000 0.001012 Ry/Bohr/e siesta: 7 -118206.9686 -118142.7257 -118142.8255 0.7475 -3.0759 Dipole moment in unit cell = 0.0000 0.0000 -10.2257 D Electric field for dipole correction = 0.000000 0.000000 0.002826 Ry/Bohr/e siesta: 8 -118210.7878 -118139.2437 -118139.3733 0.5421 -3.4907 Dipole moment in unit cell = 0.0000 0.0000 -12.4515 D Electric field for dipole correction = 0.000000 0.000000 0.003442 Ry/Bohr/e siesta: 9 -118220.1069 -118135.5201 -118135.5463 0.7150 -3.1551 Dipole moment in unit cell = 0.0000 0.0000 -11.6687 D Electric field for dipole correction = 0.000000 0.000000 0.003225 Ry/Bohr/e siesta: 10 -118217.7469 -118137.2121 -118137.2212 0.8251 -3.3291 Dipole moment in unit cell = 0.0000 0.0000 -6.0898 D Electric field for dipole correction = 0.000000 0.000000 0.001683 Ry/Bohr/e siesta: 11 -118212.5210 -118138.4145 -118138.4308 0.6928 -4.2601 Dipole moment in unit cell = 0.0000 0.0000 3.7234 D Electric field for dipole correction = 0.000000 0.000000 -0.001029 Ry/Bohr/e siesta: 12 -118207.4417 -118142.3196 -118142.3423 0.4787 -3.9968 Dipole moment in unit cell = 0.0000 0.0000 3.5090 D Electric field for dipole correction = 0.000000 0.000000 -0.000970 Ry/Bohr/e siesta: 13 -118206.7590 -118142.4873 -118142.5561 0.4782 -4.0339 Dipole moment in unit cell = 0.0000 0.0000 2.6556 D Electric field for dipole correction = 0.000000 0.000000 -0.000734 Ry/Bohr/e siesta: 14 -118204.3948 -118142.4384 -118142.4995 0.5007 -4.1023 Dipole moment in unit cell = 0.0000 0.0000 -0.4086 D Electric field for dipole correction = 0.000000 0.000000 0.000113 Ry/Bohr/e siesta: 15 -118197.7362 -118143.3700 -118143.4256 0.5363 -4.3917 Dipole moment in unit cell = 0.0000 0.0000 -0.7714 D Electric field for dipole correction = 0.000000 0.000000 0.000213 Ry/Bohr/e siesta: 16 -118197.6107 -118144.0850 -118144.1297 0.5138 -4.5532 Dipole moment in unit cell = 0.0000 0.0000 -4.9637 D Electric field for dipole correction = 0.000000 0.000000 0.001372 Ry/Bohr/e siesta: 17 -118199.1608 -118145.0900 -118145.1372 0.4321 -5.0027 Dipole moment in unit cell = 0.0000 0.0000 -6.0599 D Electric field for dipole correction = 0.000000 0.000000 0.001675 Ry/Bohr/e siesta: 18 -118192.9657 -118148.2101 -118148.2326 0.4175 -5.1159 Dipole moment in unit cell = 0.0000 0.0000 -8.1434 D Electric field for dipole correction = 0.000000 0.000000 0.002251 Ry/Bohr/e siesta: 19 -118190.2167 -118150.4079 -118150.4315 0.4055 -4.9090 Dipole moment in unit cell = 0.0000 0.0000 -9.3812 D Electric field for dipole correction = 0.000000 0.000000 0.002593 Ry/Bohr/e siesta: 20 -118189.8810 -118151.1346 -118151.1583 0.3953 -4.7357 Dipole moment in unit cell = 0.0000 0.0000 -10.3251 D Electric field for dipole correction = 0.000000 0.000000 0.002854 Ry/Bohr/e siesta: 21 -118189.7298 -118152.2898 -118152.3113 0.3779 -4.5827 Dipole moment in unit cell = 0.0000 0.0000 -13.2466 D Electric field for dipole correction = 0.000000 0.000000 0.003661 Ry/Bohr/e siesta: 22 -118189.0690 -118159.1631 -118159.1828 0.2774 -4.0445 Dipole moment in unit cell = 0.0000 0.0000 -10.7204 D Electric field for dipole correction = 0.000000 0.000000 0.002963 Ry/Bohr/e siesta: 23 -118187.5926 -118162.1640 -118162.1867 0.2220 -4.1978 Dipole moment in unit cell = 0.0000 0.0000 -10.9558 D Electric field for dipole correction = 0.000000 0.000000 0.003028 Ry/Bohr/e siesta: 24 -118187.6867 -118162.2632 -118162.3076 0.2315 -4.1726 Dipole moment in unit cell = 0.0000 0.0000 -11.3532 D Electric field for dipole correction = 0.000000 0.000000 0.003138 Ry/Bohr/e siesta: 25 -118188.1608 -118160.2791 -118160.3157 0.2701 -4.2320 Dipole moment in unit cell = 0.0000 0.0000 -11.2628 D Electric field for dipole correction = 0.000000 0.000000 0.003113 Ry/Bohr/e siesta: 26 -118187.9228 -118160.1399 -118160.1559 0.2684 -4.1877 Dipole moment in unit cell = 0.0000 0.0000 -10.9533 D Electric field for dipole correction = 0.000000 0.000000 0.003028 Ry/Bohr/e siesta: 27 -118188.1075 -118161.4993 -118161.5222 0.2607 -4.2696 Dipole moment in unit cell = 0.0000 0.0000 -10.1635 D Electric field for dipole correction = 0.000000 0.000000 0.002809 Ry/Bohr/e siesta: 28 -118188.3709 -118162.1617 -118162.1800 0.2719 -4.4939 Dipole moment in unit cell = 0.0000 0.0000 -8.5307 D Electric field for dipole correction = 0.000000 0.000000 0.002358 Ry/Bohr/e siesta: 29 -118187.2539 -118166.4729 -118166.4928 0.2617 -4.4576 Dipole moment in unit cell = 0.0000 0.0000 -8.8778 D Electric field for dipole correction = 0.000000 0.000000 0.002454 Ry/Bohr/e siesta: 30 -118187.4874 -118165.8254 -118165.8676 0.2644 -4.4413 Dipole moment in unit cell = 0.0000 0.0000 -9.3119 D Electric field for dipole correction = 0.000000 0.000000 0.002574 Ry/Bohr/e siesta: 31 -118187.5464 -118165.8885 -118165.9201 0.2618 -4.3742 Dipole moment in unit cell = 0.0000 0.0000 -8.5749 D Electric field for dipole correction = 0.000000 0.000000 0.002370 Ry/Bohr/e siesta: 32 -118187.5388 -118166.4659 -118166.4969 0.2708 -4.4477 Dipole moment in unit cell = 0.0000 0.0000 -8.2586 D Electric field for dipole correction = 0.000000 0.000000 0.002283 Ry/Bohr/e siesta: 33 -118187.5927 -118166.6371 -118166.6685 0.2765 -4.4948 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: 34 -118186.9580 -118169.2369 -118169.2663 0.2652 -4.6515 Dipole moment in unit cell = 0.0000 0.0000 -6.9158 D Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e siesta: 35 -118186.9836 -118168.6115 -118168.6648 0.2662 -4.6791 Dipole moment in unit cell = 0.0000 0.0000 -6.3228 D Electric field for dipole correction = 0.000000 0.000000 0.001748 Ry/Bohr/e siesta: 36 -118186.7821 -118168.0857 -118168.1354 0.2593 -4.7132 Dipole moment in unit cell = 0.0000 0.0000 -6.3022 D Electric field for dipole correction = 0.000000 0.000000 0.001742 Ry/Bohr/e siesta: 37 -118186.7874 -118167.7522 -118167.7963 0.2634 -4.7247 Dipole moment in unit cell = 0.0000 0.0000 -6.4171 D Electric field for dipole correction = 0.000000 0.000000 0.001774 Ry/Bohr/e siesta: 38 -118186.9615 -118168.4426 -118168.4887 0.2588 -4.7552 Dipole moment in unit cell = 0.0000 0.0000 -6.3485 D Electric field for dipole correction = 0.000000 0.000000 0.001755 Ry/Bohr/e siesta: 39 -118186.8372 -118167.8748 -118167.9241 0.2618 -4.7286 Dipole moment in unit cell = 0.0000 0.0000 -6.3484 D Electric field for dipole correction = 0.000000 0.000000 0.001755 Ry/Bohr/e siesta: 40 -118186.6789 -118169.1167 -118169.1625 0.2492 -4.6738 Dipole moment in unit cell = 0.0000 0.0000 -8.0977 D Electric field for dipole correction = 0.000000 0.000000 0.002238 Ry/Bohr/e siesta: 41 -118186.8939 -118177.4263 -118177.4705 0.1712 -4.5373 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: 42 -118186.6526 -118180.5897 -118180.6306 0.1385 -4.6392 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: 43 -118186.4816 -118182.5503 -118182.5990 0.1354 -4.7738 Dipole moment in unit cell = 0.0000 0.0000 -6.0233 D Electric field for dipole correction = 0.000000 0.000000 0.001665 Ry/Bohr/e siesta: 44 -118186.4390 -118183.1548 -118183.2143 0.1267 -4.7847 Dipole moment in unit cell = 0.0000 0.0000 -6.1021 D Electric field for dipole correction = 0.000000 0.000000 0.001687 Ry/Bohr/e siesta: 45 -118186.4441 -118183.0559 -118183.1130 0.1297 -4.7779 Dipole moment in unit cell = 0.0000 0.0000 -6.0941 D Electric field for dipole correction = 0.000000 0.000000 0.001684 Ry/Bohr/e siesta: 46 -118186.4413 -118183.1538 -118183.2122 0.1305 -4.7776 Dipole moment in unit cell = 0.0000 0.0000 -5.6573 D Electric field for dipole correction = 0.000000 0.000000 0.001564 Ry/Bohr/e siesta: 47 -118186.3615 -118185.3156 -118185.3728 0.1089 -4.7970 Dipole moment in unit cell = 0.0000 0.0000 -5.4805 D Electric field for dipole correction = 0.000000 0.000000 0.001515 Ry/Bohr/e siesta: 48 -118186.3573 -118184.9527 -118185.0076 0.1081 -4.8405 Dipole moment in unit cell = 0.0000 0.0000 -5.3401 D Electric field for dipole correction = 0.000000 0.000000 0.001476 Ry/Bohr/e siesta: 49 -118186.3525 -118185.3078 -118185.3632 0.0993 -4.8463 Dipole moment in unit cell = 0.0000 0.0000 -5.2911 D Electric field for dipole correction = 0.000000 0.000000 0.001462 Ry/Bohr/e siesta: 50 -118186.3250 -118185.0095 -118185.0632 0.1026 -4.8287 Dipole moment in unit cell = 0.0000 0.0000 -4.8234 D Electric field for dipole correction = 0.000000 0.000000 0.001333 Ry/Bohr/e siesta: 51 -118186.1578 -118184.0831 -118184.1371 0.1121 -4.7797 Dipole moment in unit cell = 0.0000 0.0000 -4.8286 D Electric field for dipole correction = 0.000000 0.000000 0.001335 Ry/Bohr/e siesta: 52 -118186.1018 -118184.8967 -118184.9528 0.0925 -4.7299 Dipole moment in unit cell = 0.0000 0.0000 -5.0249 D Electric field for dipole correction = 0.000000 0.000000 0.001389 Ry/Bohr/e siesta: 53 -118186.1000 -118184.0761 -118184.1412 0.0874 -4.7030 Dipole moment in unit cell = 0.0000 0.0000 -4.5776 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e siesta: 54 -118186.0777 -118185.0119 -118185.0772 0.0815 -4.7493 Dipole moment in unit cell = 0.0000 0.0000 -4.6424 D Electric field for dipole correction = 0.000000 0.000000 0.001283 Ry/Bohr/e siesta: 55 -118186.0679 -118184.9953 -118185.0700 0.0784 -4.7347 Dipole moment in unit cell = 0.0000 0.0000 -4.5507 D Electric field for dipole correction = 0.000000 0.000000 0.001258 Ry/Bohr/e siesta: 56 -118186.0573 -118184.9212 -118185.0004 0.0780 -4.7431 Dipole moment in unit cell = 0.0000 0.0000 -4.4315 D Electric field for dipole correction = 0.000000 0.000000 0.001225 Ry/Bohr/e siesta: 57 -118186.0340 -118185.2671 -118185.3496 0.1515 -4.7346 Dipole moment in unit cell = 0.0000 0.0000 -4.4313 D Electric field for dipole correction = 0.000000 0.000000 0.001225 Ry/Bohr/e siesta: 58 -118186.0842 -118185.7169 -118185.8142 0.1019 -4.7593 Dipole moment in unit cell = 0.0000 0.0000 -4.2747 D Electric field for dipole correction = 0.000000 0.000000 0.001182 Ry/Bohr/e siesta: 59 -118186.0541 -118186.2643 -118186.3402 0.0921 -4.7592 Dipole moment in unit cell = 0.0000 0.0000 -4.3479 D Electric field for dipole correction = 0.000000 0.000000 0.001202 Ry/Bohr/e siesta: 60 -118186.0469 -118185.9742 -118186.0660 0.0982 -4.7490 Dipole moment in unit cell = 0.0000 0.0000 -4.3317 D Electric field for dipole correction = 0.000000 0.000000 0.001197 Ry/Bohr/e siesta: 61 -118186.0492 -118186.1581 -118186.2506 0.0981 -4.7565 Dipole moment in unit cell = 0.0000 0.0000 -4.7470 D Electric field for dipole correction = 0.000000 0.000000 0.001312 Ry/Bohr/e siesta: 62 -118186.1143 -118185.2391 -118185.3319 0.0780 -4.7690 Dipole moment in unit cell = 0.0000 0.0000 -4.8059 D Electric field for dipole correction = 0.000000 0.000000 0.001328 Ry/Bohr/e siesta: 63 -118186.1089 -118185.6369 -118185.7044 0.0717 -4.7594 Dipole moment in unit cell = 0.0000 0.0000 -4.8636 D Electric field for dipole correction = 0.000000 0.000000 0.001344 Ry/Bohr/e siesta: 64 -118186.1195 -118185.0643 -118185.1312 0.0792 -4.7581 Dipole moment in unit cell = 0.0000 0.0000 -4.6613 D Electric field for dipole correction = 0.000000 0.000000 0.001288 Ry/Bohr/e siesta: 65 -118186.0657 -118185.5705 -118185.6351 0.0858 -4.7467 Dipole moment in unit cell = 0.0000 0.0000 -4.5822 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 66 -118186.0880 -118185.8168 -118185.9089 0.0578 -4.7738 Dipole moment in unit cell = 0.0000 0.0000 -4.5380 D Electric field for dipole correction = 0.000000 0.000000 0.001254 Ry/Bohr/e siesta: 67 -118186.0796 -118185.7916 -118185.8682 0.0567 -4.7744 Dipole moment in unit cell = 0.0000 0.0000 -4.5410 D Electric field for dipole correction = 0.000000 0.000000 0.001255 Ry/Bohr/e siesta: 68 -118186.0732 -118185.8715 -118185.9526 0.0492 -4.7692 Dipole moment in unit cell = 0.0000 0.0000 -4.5414 D Electric field for dipole correction = 0.000000 0.000000 0.001255 Ry/Bohr/e siesta: 69 -118186.0692 -118185.8630 -118185.9478 0.0502 -4.7664 Dipole moment in unit cell = 0.0000 0.0000 -4.5977 D Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e siesta: 70 -118186.0878 -118185.8301 -118185.9152 0.0649 -4.7687 Dipole moment in unit cell = 0.0000 0.0000 -4.5490 D Electric field for dipole correction = 0.000000 0.000000 0.001257 Ry/Bohr/e siesta: 71 -118186.0717 -118185.9277 -118186.0050 0.0494 -4.7660 Dipole moment in unit cell = 0.0000 0.0000 -4.6379 D Electric field for dipole correction = 0.000000 0.000000 0.001282 Ry/Bohr/e siesta: 72 -118186.0794 -118186.0304 -118186.1159 0.0466 -4.7597 Dipole moment in unit cell = 0.0000 0.0000 -4.5367 D Electric field for dipole correction = 0.000000 0.000000 0.001254 Ry/Bohr/e siesta: 73 -118186.0733 -118186.0676 -118186.1490 0.0503 -4.7681 Dipole moment in unit cell = 0.0000 0.0000 -4.5822 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 74 -118186.0772 -118186.0489 -118186.1345 0.0497 -4.7653 Dipole moment in unit cell = 0.0000 0.0000 -4.5557 D Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e siesta: 75 -118186.0712 -118186.0762 -118186.1598 0.0495 -4.7641 Dipole moment in unit cell = 0.0000 0.0000 -4.6149 D Electric field for dipole correction = 0.000000 0.000000 0.001276 Ry/Bohr/e siesta: 76 -118186.0692 -118185.7374 -118185.8226 0.0555 -4.7558 Dipole moment in unit cell = 0.0000 0.0000 -4.6087 D Electric field for dipole correction = 0.000000 0.000000 0.001274 Ry/Bohr/e siesta: 77 -118186.0777 -118185.8025 -118185.8872 0.0502 -4.7606 Dipole moment in unit cell = 0.0000 0.0000 -4.6292 D Electric field for dipole correction = 0.000000 0.000000 0.001280 Ry/Bohr/e siesta: 78 -118186.0759 -118186.0872 -118186.1702 0.0470 -4.7569 Dipole moment in unit cell = 0.0000 0.0000 -4.5384 D Electric field for dipole correction = 0.000000 0.000000 0.001254 Ry/Bohr/e siesta: 79 -118186.0703 -118186.0714 -118186.1536 0.0517 -4.7649 Dipole moment in unit cell = 0.0000 0.0000 -4.5195 D Electric field for dipole correction = 0.000000 0.000000 0.001249 Ry/Bohr/e siesta: 80 -118186.0728 -118186.0597 -118186.1448 0.0534 -4.7703 Dipole moment in unit cell = 0.0000 0.0000 -4.5672 D Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e siesta: 81 -118186.0719 -118186.0918 -118186.1762 0.0557 -4.7624 Dipole moment in unit cell = 0.0000 0.0000 -4.4540 D Electric field for dipole correction = 0.000000 0.000000 0.001231 Ry/Bohr/e siesta: 82 -118186.0642 -118185.8585 -118185.9451 0.0491 -4.7758 Dipole moment in unit cell = 0.0000 0.0000 -4.4666 D Electric field for dipole correction = 0.000000 0.000000 0.001235 Ry/Bohr/e siesta: 83 -118186.0621 -118185.0754 -118185.1634 0.0461 -4.7762 Dipole moment in unit cell = 0.0000 0.0000 -4.3844 D Electric field for dipole correction = 0.000000 0.000000 0.001212 Ry/Bohr/e siesta: 84 -118186.0590 -118185.3152 -118185.4007 0.0494 -4.7848 Dipole moment in unit cell = 0.0000 0.0000 -4.4041 D Electric field for dipole correction = 0.000000 0.000000 0.001217 Ry/Bohr/e siesta: 85 -118186.0570 -118184.9974 -118185.0856 0.0478 -4.7799 Dipole moment in unit cell = 0.0000 0.0000 -4.4093 D Electric field for dipole correction = 0.000000 0.000000 0.001219 Ry/Bohr/e siesta: 86 -118186.0588 -118185.0304 -118185.1183 0.0475 -4.7806 Dipole moment in unit cell = 0.0000 0.0000 -4.4460 D Electric field for dipole correction = 0.000000 0.000000 0.001229 Ry/Bohr/e siesta: 87 -118186.0559 -118184.7808 -118184.8687 0.0470 -4.7742 Dipole moment in unit cell = 0.0000 0.0000 -4.3990 D Electric field for dipole correction = 0.000000 0.000000 0.001216 Ry/Bohr/e siesta: 88 -118186.0581 -118185.2267 -118185.3145 0.0486 -4.7814 Dipole moment in unit cell = 0.0000 0.0000 -4.3992 D Electric field for dipole correction = 0.000000 0.000000 0.001216 Ry/Bohr/e siesta: 89 -118186.0580 -118185.2375 -118185.3255 0.0486 -4.7813 Dipole moment in unit cell = 0.0000 0.0000 -4.3917 D Electric field for dipole correction = 0.000000 0.000000 0.001214 Ry/Bohr/e siesta: 90 -118186.0577 -118185.2028 -118185.2908 0.0490 -4.7820 Dipole moment in unit cell = 0.0000 0.0000 -4.5120 D Electric field for dipole correction = 0.000000 0.000000 0.001247 Ry/Bohr/e siesta: 91 -118186.0592 -118185.1053 -118185.1934 0.0504 -4.7674 Dipole moment in unit cell = 0.0000 0.0000 -4.4624 D Electric field for dipole correction = 0.000000 0.000000 0.001233 Ry/Bohr/e siesta: 92 -118186.0571 -118185.1281 -118185.2163 0.0516 -4.7737 Dipole moment in unit cell = 0.0000 0.0000 -4.4249 D Electric field for dipole correction = 0.000000 0.000000 0.001223 Ry/Bohr/e siesta: 93 -118186.0587 -118185.1645 -118185.2528 0.0485 -4.7789 Dipole moment in unit cell = 0.0000 0.0000 -4.2631 D Electric field for dipole correction = 0.000000 0.000000 0.001178 Ry/Bohr/e siesta: 94 -118186.0656 -118183.7062 -118183.7942 0.0517 -4.8059 Dipole moment in unit cell = 0.0000 0.0000 -4.1559 D Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e siesta: 95 -118186.0611 -118184.7244 -118184.8173 0.0603 -4.8112 Dipole moment in unit cell = 0.0000 0.0000 -4.3467 D Electric field for dipole correction = 0.000000 0.000000 0.001201 Ry/Bohr/e siesta: 96 -118186.0634 -118184.0186 -118184.1129 0.0488 -4.7965 Dipole moment in unit cell = 0.0000 0.0000 -4.3740 D Electric field for dipole correction = 0.000000 0.000000 0.001209 Ry/Bohr/e siesta: 97 -118186.0465 -118184.3181 -118184.4088 0.0672 -4.7747 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: 98 -118186.0561 -118184.7106 -118184.8038 0.0603 -4.7914 Dipole moment in unit cell = 0.0000 0.0000 -4.3818 D Electric field for dipole correction = 0.000000 0.000000 0.001211 Ry/Bohr/e siesta: 99 -118186.0469 -118183.1293 -118183.2218 0.0667 -4.7779 Dipole moment in unit cell = 0.0000 0.0000 -4.3685 D Electric field for dipole correction = 0.000000 0.000000 0.001207 Ry/Bohr/e siesta: 100 -118186.0473 -118184.5551 -118184.6471 0.0544 -4.7683 Dipole moment in unit cell = 0.0000 0.0000 -4.3556 D Electric field for dipole correction = 0.000000 0.000000 0.001204 Ry/Bohr/e siesta: 101 -118186.0468 -118184.3896 -118184.4812 0.0507 -4.7706 Dipole moment in unit cell = 0.0000 0.0000 -4.5407 D Electric field for dipole correction = 0.000000 0.000000 0.001255 Ry/Bohr/e siesta: 102 -118186.0514 -118184.1885 -118184.2803 0.0529 -4.7456 Dipole moment in unit cell = 0.0000 0.0000 -4.3614 D Electric field for dipole correction = 0.000000 0.000000 0.001206 Ry/Bohr/e siesta: 103 -118186.0479 -118184.3099 -118184.4033 0.0571 -4.7693 Dipole moment in unit cell = 0.0000 0.0000 -4.2195 D Electric field for dipole correction = 0.000000 0.000000 0.001166 Ry/Bohr/e siesta: 104 -118186.0384 -118184.2353 -118184.3254 0.0662 -4.7788 Dipole moment in unit cell = 0.0000 0.0000 -4.3280 D Electric field for dipole correction = 0.000000 0.000000 0.001196 Ry/Bohr/e siesta: 105 -118186.0400 -118184.9763 -118185.0718 0.0643 -4.7649 Dipole moment in unit cell = 0.0000 0.0000 -4.3347 D Electric field for dipole correction = 0.000000 0.000000 0.001198 Ry/Bohr/e siesta: 106 -118186.0402 -118184.9599 -118185.0518 0.0644 -4.7646 Dipole moment in unit cell = 0.0000 0.0000 -4.2772 D Electric field for dipole correction = 0.000000 0.000000 0.001182 Ry/Bohr/e siesta: 107 -118186.0396 -118185.0542 -118185.1461 0.0567 -4.7749 Dipole moment in unit cell = 0.0000 0.0000 -4.2381 D Electric field for dipole correction = 0.000000 0.000000 0.001171 Ry/Bohr/e siesta: 108 -118186.0383 -118184.5508 -118184.6433 0.0683 -4.7723 Dipole moment in unit cell = 0.0000 0.0000 -4.2147 D Electric field for dipole correction = 0.000000 0.000000 0.001165 Ry/Bohr/e siesta: 109 -118186.0385 -118184.5938 -118184.6866 0.0676 -4.7739 Dipole moment in unit cell = 0.0000 0.0000 -4.2168 D Electric field for dipole correction = 0.000000 0.000000 0.001166 Ry/Bohr/e siesta: 110 -118186.0382 -118184.5045 -118184.5977 0.0686 -4.7737 Dipole moment in unit cell = 0.0000 0.0000 -4.1948 D Electric field for dipole correction = 0.000000 0.000000 0.001159 Ry/Bohr/e siesta: 111 -118186.0379 -118184.7867 -118184.8798 0.0682 -4.7731 Dipole moment in unit cell = 0.0000 0.0000 -4.3210 D Electric field for dipole correction = 0.000000 0.000000 0.001194 Ry/Bohr/e siesta: 112 -118186.0377 -118184.3458 -118184.4390 0.0718 -4.7530 Dipole moment in unit cell = 0.0000 0.0000 -4.2213 D Electric field for dipole correction = 0.000000 0.000000 0.001167 Ry/Bohr/e siesta: 113 -118186.0380 -118184.5975 -118184.6917 0.0701 -4.7706 Dipole moment in unit cell = 0.0000 0.0000 -4.4220 D Electric field for dipole correction = 0.000000 0.000000 0.001222 Ry/Bohr/e siesta: 114 -118186.0364 -118184.2603 -118184.3537 0.0511 -4.7363 Dipole moment in unit cell = 0.0000 0.0000 -4.3831 D Electric field for dipole correction = 0.000000 0.000000 0.001212 Ry/Bohr/e siesta: 115 -118186.0350 -118184.1175 -118184.2132 0.0537 -4.7394 Dipole moment in unit cell = 0.0000 0.0000 -4.4417 D Electric field for dipole correction = 0.000000 0.000000 0.001228 Ry/Bohr/e siesta: 116 -118186.0380 -118183.9210 -118184.0171 0.0538 -4.7378 Dipole moment in unit cell = 0.0000 0.0000 -4.4127 D Electric field for dipole correction = 0.000000 0.000000 0.001220 Ry/Bohr/e siesta: 117 -118186.0380 -118184.1491 -118184.2450 0.0545 -4.7341 Dipole moment in unit cell = 0.0000 0.0000 -4.3922 D Electric field for dipole correction = 0.000000 0.000000 0.001214 Ry/Bohr/e siesta: 118 -118186.0321 -118184.1977 -118184.2946 0.0572 -4.7424 Dipole moment in unit cell = 0.0000 0.0000 -4.4358 D Electric field for dipole correction = 0.000000 0.000000 0.001226 Ry/Bohr/e siesta: 119 -118186.0367 -118184.1674 -118184.2641 0.0547 -4.7401 Dipole moment in unit cell = 0.0000 0.0000 -4.3764 D Electric field for dipole correction = 0.000000 0.000000 0.001210 Ry/Bohr/e siesta: 120 -118186.0307 -118183.2935 -118183.3893 0.0574 -4.7372 Dipole moment in unit cell = 0.0000 0.0000 -4.3402 D Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e siesta: 121 -118186.0305 -118183.3143 -118183.4108 0.0597 -4.7391 Dipole moment in unit cell = 0.0000 0.0000 -4.3698 D Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e siesta: 122 -118186.0299 -118183.1031 -118183.2002 0.0590 -4.7380 Dipole moment in unit cell = 0.0000 0.0000 -4.4027 D Electric field for dipole correction = 0.000000 0.000000 0.001217 Ry/Bohr/e siesta: 123 -118186.0320 -118183.5315 -118183.6283 0.0596 -4.7257 Dipole moment in unit cell = 0.0000 0.0000 -4.4745 D Electric field for dipole correction = 0.000000 0.000000 0.001237 Ry/Bohr/e siesta: 124 -118186.0325 -118183.4806 -118183.5774 0.0585 -4.7128 Dipole moment in unit cell = 0.0000 0.0000 -4.4783 D Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e siesta: 125 -118186.0307 -118183.5719 -118183.6690 0.0567 -4.7127 Dipole moment in unit cell = 0.0000 0.0000 -4.3419 D Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e siesta: 126 -118186.0258 -118183.9981 -118184.0952 0.0562 -4.7357 Dipole moment in unit cell = 0.0000 0.0000 -4.3355 D Electric field for dipole correction = 0.000000 0.000000 0.001198 Ry/Bohr/e siesta: 127 -118186.0248 -118184.1280 -118184.2249 0.0582 -4.7342 Dipole moment in unit cell = 0.0000 0.0000 -4.2964 D Electric field for dipole correction = 0.000000 0.000000 0.001188 Ry/Bohr/e siesta: 128 -118186.0259 -118184.0006 -118184.0974 0.0579 -4.7430 Dipole moment in unit cell = 0.0000 0.0000 -4.3463 D Electric field for dipole correction = 0.000000 0.000000 0.001201 Ry/Bohr/e siesta: 129 -118186.0253 -118184.0352 -118184.1317 0.0566 -4.7333 Dipole moment in unit cell = 0.0000 0.0000 -4.3811 D Electric field for dipole correction = 0.000000 0.000000 0.001211 Ry/Bohr/e siesta: 130 -118186.0256 -118184.0500 -118184.1473 0.0581 -4.7320 Dipole moment in unit cell = 0.0000 0.0000 -4.3300 D Electric field for dipole correction = 0.000000 0.000000 0.001197 Ry/Bohr/e siesta: 131 -118186.0250 -118183.9264 -118184.0237 0.0564 -4.7316 Dipole moment in unit cell = 0.0000 0.0000 -4.3299 D Electric field for dipole correction = 0.000000 0.000000 0.001197 Ry/Bohr/e siesta: 132 -118186.0245 -118183.9628 -118184.0605 0.0551 -4.7233 Dipole moment in unit cell = 0.0000 0.0000 -4.3421 D Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e siesta: 133 -118186.0250 -118185.5266 -118185.6253 0.0449 -4.7123 Dipole moment in unit cell = 0.0000 0.0000 -4.2782 D Electric field for dipole correction = 0.000000 0.000000 0.001182 Ry/Bohr/e siesta: 134 -118186.0249 -118185.6204 -118185.7190 0.0445 -4.7159 Dipole moment in unit cell = 0.0000 0.0000 -4.3496 D Electric field for dipole correction = 0.000000 0.000000 0.001202 Ry/Bohr/e siesta: 135 -118186.0253 -118185.5174 -118185.6168 0.0441 -4.7080 Dipole moment in unit cell = 0.0000 0.0000 -4.2503 D Electric field for dipole correction = 0.000000 0.000000 0.001175 Ry/Bohr/e siesta: 136 -118186.0248 -118185.9825 -118186.0814 0.0412 -4.7230 Dipole moment in unit cell = 0.0000 0.0000 -4.2652 D Electric field for dipole correction = 0.000000 0.000000 0.001179 Ry/Bohr/e siesta: 137 -118186.0260 -118185.6006 -118185.6997 0.0468 -4.7205 Dipole moment in unit cell = 0.0000 0.0000 -4.2730 D Electric field for dipole correction = 0.000000 0.000000 0.001181 Ry/Bohr/e siesta: 138 -118186.0275 -118185.8314 -118185.9305 0.0455 -4.7130 Dipole moment in unit cell = 0.0000 0.0000 -4.2803 D Electric field for dipole correction = 0.000000 0.000000 0.001183 Ry/Bohr/e siesta: 139 -118186.0273 -118185.7672 -118185.8664 0.0455 -4.7144 Dipole moment in unit cell = 0.0000 0.0000 -4.2266 D Electric field for dipole correction = 0.000000 0.000000 0.001168 Ry/Bohr/e siesta: 140 -118186.0240 -118185.6855 -118185.7847 0.0475 -4.7188 Dipole moment in unit cell = 0.0000 0.0000 -4.2337 D Electric field for dipole correction = 0.000000 0.000000 0.001170 Ry/Bohr/e siesta: 141 -118186.0230 -118185.6638 -118185.7638 0.0473 -4.7155 Dipole moment in unit cell = 0.0000 0.0000 -4.3081 D Electric field for dipole correction = 0.000000 0.000000 0.001191 Ry/Bohr/e siesta: 142 -118186.0167 -118185.5803 -118185.6807 0.0367 -4.7047 Dipole moment in unit cell = 0.0000 0.0000 -4.4237 D Electric field for dipole correction = 0.000000 0.000000 0.001223 Ry/Bohr/e siesta: 143 -118186.0160 -118185.8250 -118185.9245 0.0278 -4.6980 Dipole moment in unit cell = 0.0000 0.0000 -4.3668 D Electric field for dipole correction = 0.000000 0.000000 0.001207 Ry/Bohr/e siesta: 144 -118186.0151 -118185.8384 -118185.9368 0.0264 -4.7070 Dipole moment in unit cell = 0.0000 0.0000 -4.3854 D Electric field for dipole correction = 0.000000 0.000000 0.001212 Ry/Bohr/e siesta: 145 -118186.0144 -118186.1227 -118186.2210 0.0248 -4.7074 Dipole moment in unit cell = 0.0000 0.0000 -4.4116 D Electric field for dipole correction = 0.000000 0.000000 0.001219 Ry/Bohr/e siesta: 146 -118186.0144 -118185.9820 -118186.0811 0.0251 -4.7029 Dipole moment in unit cell = 0.0000 0.0000 -4.3811 D Electric field for dipole correction = 0.000000 0.000000 0.001211 Ry/Bohr/e siesta: 147 -118186.0142 -118186.2142 -118186.3135 0.0316 -4.7069 Dipole moment in unit cell = 0.0000 0.0000 -4.4353 D Electric field for dipole correction = 0.000000 0.000000 0.001226 Ry/Bohr/e siesta: 148 -118186.0143 -118186.1935 -118186.2931 0.0347 -4.6998 Dipole moment in unit cell = 0.0000 0.0000 -4.4760 D Electric field for dipole correction = 0.000000 0.000000 0.001237 Ry/Bohr/e siesta: 149 -118186.0138 -118186.3992 -118186.4988 0.0237 -4.6917 Dipole moment in unit cell = 0.0000 0.0000 -4.4589 D Electric field for dipole correction = 0.000000 0.000000 0.001232 Ry/Bohr/e siesta: 150 -118186.0139 -118186.3672 -118186.4671 0.0214 -4.6945 Dipole moment in unit cell = 0.0000 0.0000 -4.4506 D Electric field for dipole correction = 0.000000 0.000000 0.001230 Ry/Bohr/e siesta: 151 -118186.0138 -118186.3457 -118186.4450 0.0124 -4.6965 Dipole moment in unit cell = 0.0000 0.0000 -4.4219 D Electric field for dipole correction = 0.000000 0.000000 0.001222 Ry/Bohr/e siesta: 152 -118186.0131 -118186.4677 -118186.5669 0.0194 -4.7004 Dipole moment in unit cell = 0.0000 0.0000 -4.3877 D Electric field for dipole correction = 0.000000 0.000000 0.001213 Ry/Bohr/e siesta: 153 -118186.0115 -118186.8399 -118186.9396 0.0115 -4.7041 Dipole moment in unit cell = 0.0000 0.0000 -4.3767 D Electric field for dipole correction = 0.000000 0.000000 0.001210 Ry/Bohr/e siesta: 154 -118186.0117 -118186.8076 -118186.9081 0.0103 -4.7062 Dipole moment in unit cell = 0.0000 0.0000 -4.3740 D Electric field for dipole correction = 0.000000 0.000000 0.001209 Ry/Bohr/e siesta: 155 -118186.0123 -118186.7579 -118186.8581 0.0105 -4.7076 Dipole moment in unit cell = 0.0000 0.0000 -4.3711 D Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e siesta: 156 -118186.0128 -118186.6738 -118186.7733 0.0089 -4.7083 Dipole moment in unit cell = 0.0000 0.0000 -4.3770 D Electric field for dipole correction = 0.000000 0.000000 0.001210 Ry/Bohr/e siesta: 157 -118186.0122 -118186.5543 -118186.6537 0.0077 -4.7057 Dipole moment in unit cell = 0.0000 0.0000 -4.3645 D Electric field for dipole correction = 0.000000 0.000000 0.001206 Ry/Bohr/e siesta: 158 -118186.0120 -118186.2158 -118186.3156 0.0066 -4.7054 Dipole moment in unit cell = 0.0000 0.0000 -4.3445 D Electric field for dipole correction = 0.000000 0.000000 0.001201 Ry/Bohr/e siesta: 159 -118186.0122 -118186.1425 -118186.2423 0.0058 -4.7083 Dipole moment in unit cell = 0.0000 0.0000 -4.2847 D Electric field for dipole correction = 0.000000 0.000000 0.001184 Ry/Bohr/e siesta: 160 -118186.0125 -118186.0617 -118186.1614 0.0038 -4.7177 Dipole moment in unit cell = 0.0000 0.0000 -4.2951 D Electric field for dipole correction = 0.000000 0.000000 0.001187 Ry/Bohr/e siesta: 161 -118186.0118 -118186.1192 -118186.2189 0.0048 -4.7146 Dipole moment in unit cell = 0.0000 0.0000 -4.2968 D Electric field for dipole correction = 0.000000 0.000000 0.001188 Ry/Bohr/e siesta: 162 -118186.0117 -118186.1272 -118186.2272 0.0053 -4.7140 Dipole moment in unit cell = 0.0000 0.0000 -4.3060 D Electric field for dipole correction = 0.000000 0.000000 0.001190 Ry/Bohr/e siesta: 163 -118186.0116 -118186.1244 -118186.2243 0.0044 -4.7127 Dipole moment in unit cell = 0.0000 0.0000 -4.3071 D Electric field for dipole correction = 0.000000 0.000000 0.001190 Ry/Bohr/e siesta: 164 -118186.0117 -118186.1063 -118186.2063 0.0038 -4.7129 Dipole moment in unit cell = 0.0000 0.0000 -4.3155 D Electric field for dipole correction = 0.000000 0.000000 0.001193 Ry/Bohr/e siesta: 165 -118186.0118 -118186.0531 -118186.1530 0.0019 -4.7122 Dipole moment in unit cell = 0.0000 0.0000 -4.3205 D Electric field for dipole correction = 0.000000 0.000000 0.001194 Ry/Bohr/e siesta: 166 -118186.0118 -118186.0378 -118186.1374 0.0016 -4.7114 Dipole moment in unit cell = 0.0000 0.0000 -4.3232 D Electric field for dipole correction = 0.000000 0.000000 0.001195 Ry/Bohr/e siesta: 167 -118186.0118 -118186.0338 -118186.1335 0.0017 -4.7111 Dipole moment in unit cell = 0.0000 0.0000 -4.3280 D Electric field for dipole correction = 0.000000 0.000000 0.001196 Ry/Bohr/e siesta: 168 -118186.0118 -118185.9785 -118186.0781 0.0014 -4.7106 Dipole moment in unit cell = 0.0000 0.0000 -4.3302 D Electric field for dipole correction = 0.000000 0.000000 0.001197 Ry/Bohr/e siesta: 169 -118186.0117 -118185.9739 -118186.0736 0.0016 -4.7103 Dipole moment in unit cell = 0.0000 0.0000 -4.3319 D Electric field for dipole correction = 0.000000 0.000000 0.001197 Ry/Bohr/e siesta: 170 -118186.0116 -118185.9843 -118186.0840 0.0014 -4.7101 Dipole moment in unit cell = 0.0000 0.0000 -4.3343 D Electric field for dipole correction = 0.000000 0.000000 0.001198 Ry/Bohr/e siesta: 171 -118186.0116 -118186.0219 -118186.1216 0.0012 -4.7101 Dipole moment in unit cell = 0.0000 0.0000 -4.3343 D Electric field for dipole correction = 0.000000 0.000000 0.001198 Ry/Bohr/e siesta: 172 -118186.0115 -118186.0266 -118186.1262 0.0010 -4.7102 Dipole moment in unit cell = 0.0000 0.0000 -4.3354 D Electric field for dipole correction = 0.000000 0.000000 0.001198 Ry/Bohr/e siesta: 173 -118186.0115 -118186.0241 -118186.1238 0.0008 -4.7103 Dipole moment in unit cell = 0.0000 0.0000 -4.3386 D Electric field for dipole correction = 0.000000 0.000000 0.001199 Ry/Bohr/e siesta: 174 -118186.0115 -118186.0245 -118186.1242 0.0006 -4.7097 Dipole moment in unit cell = 0.0000 0.0000 -4.3407 D Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e siesta: 175 -118186.0115 -118186.0151 -118186.1148 0.0005 -4.7094 Dipole moment in unit cell = 0.0000 0.0000 -4.3413 D Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e siesta: 176 -118186.0115 -118186.0132 -118186.1129 0.0005 -4.7093 Dipole moment in unit cell = 0.0000 0.0000 -4.3430 D Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e siesta: 177 -118186.0115 -118186.0078 -118186.1075 0.0006 -4.7090 Dipole moment in unit cell = 0.0000 0.0000 -4.3428 D Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e siesta: 178 -118186.0115 -118186.0098 -118186.1095 0.0006 -4.7090 Dipole moment in unit cell = 0.0000 0.0000 -4.3408 D Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e siesta: 179 -118186.0115 -118186.0133 -118186.1130 0.0005 -4.7094 Dipole moment in unit cell = 0.0000 0.0000 -4.3405 D Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e siesta: E_KS(eV) = -118186.0118 siesta: E_KS - E_eggbox = -118186.0118 siesta: Atomic forces (eV/Ang): 1 -0.016894 1.005665 1.337498 2 0.019600 -0.115748 0.052136 3 -0.007108 0.384051 0.146167 4 -0.005084 -1.520399 1.543587 5 0.018100 0.337935 0.118904 6 0.042295 -1.632919 1.253491 7 0.062916 0.890807 1.471175 8 0.001701 -0.162093 0.059287 9 0.027850 0.909264 1.506757 10 -0.010739 -0.131152 0.060812 11 -0.012006 0.377811 0.123658 12 -0.076878 -1.634277 1.248411 13 -0.348242 -1.006512 -0.611007 14 -0.001506 0.505903 -0.146080 15 -0.018634 -1.588109 -1.200603 16 0.002757 0.872277 -0.197670 17 0.320746 -0.986741 -0.589036 18 -0.009954 0.503896 -0.153515 19 0.018193 -0.101683 -0.056327 20 0.018381 0.248248 -0.581738 21 -0.018964 -0.156778 -0.069795 22 0.557685 0.586534 -1.271457 23 -0.004767 -0.102791 -0.061699 24 -0.550906 0.604463 -1.258930 25 0.043595 0.173585 0.267720 26 -0.010533 -0.113701 0.115719 27 0.008271 0.149528 0.330653 28 0.003224 -0.165434 0.138380 29 -0.051456 0.181334 0.281696 30 0.007000 -0.126812 0.114559 31 0.001381 0.006995 -0.037326 32 0.001888 0.001713 0.212154 33 0.000433 0.015337 -0.033485 34 -0.020385 -0.017008 0.348953 35 -0.006473 0.009008 -0.038152 36 0.022509 -0.026928 0.319418 37 -0.020307 -0.045756 -0.201939 38 0.021989 0.083455 -0.009662 39 0.014141 -0.044313 -0.188839 40 -0.019759 0.080443 -0.003759 41 0.002378 -0.027385 -0.144348 42 -0.002227 0.085935 0.006164 43 0.005707 -0.120151 -0.020360 44 -0.018651 0.074077 -0.115404 45 0.000259 -0.103684 0.014455 46 0.019703 0.079999 -0.119462 47 -0.005979 -0.145062 -0.005686 48 0.002693 0.104145 -0.151539 49 0.012086 -0.018082 0.319328 50 -0.051612 -0.057139 0.266531 51 -0.016842 -0.024076 0.311323 52 0.050552 -0.051350 0.263381 53 0.004743 -0.000559 0.150899 54 0.001949 -0.086210 0.345182 55 -0.017469 0.050989 0.427756 56 -0.006447 0.007487 0.133198 57 -0.002573 0.147891 0.476079 58 -0.006667 -0.051472 0.311700 59 0.013646 0.046790 0.410908 60 0.009535 0.008620 0.101949 61 0.004103 0.022680 0.139672 62 0.047845 0.013091 0.030608 63 0.005814 0.041512 0.094351 64 -0.002367 -0.014029 0.011506 65 -0.001244 0.020676 0.136318 66 -0.038388 0.015464 0.037304 67 -0.004176 -0.080436 -0.082651 68 -0.022681 0.047756 -0.094978 69 0.005186 -0.079012 -0.129539 70 0.000337 0.005891 -0.016611 71 0.002730 -0.082178 -0.084837 72 0.025071 0.060692 -0.096931 73 0.001887 0.000346 -0.056758 74 -0.009032 0.012487 -0.024470 75 0.001821 -0.003504 -0.049255 76 0.004673 0.017436 -0.008609 77 0.000827 -0.000316 -0.057146 78 0.009305 0.010368 -0.030482 79 0.001090 0.015342 -0.004271 80 0.004753 -0.012468 0.007989 81 -0.000097 0.016962 -0.015077 82 0.000001 -0.006125 -0.003518 83 0.001688 0.014536 -0.001677 84 -0.003222 -0.015254 0.014454 85 0.000345 0.035427 0.104910 86 0.001718 0.036541 0.095974 87 -0.003597 0.039076 0.109628 88 -0.007706 0.034240 0.088050 89 0.001126 0.032042 0.110054 90 0.002996 0.034407 0.088505 91 -0.001442 -0.025705 -0.092737 92 -0.003951 -0.008275 -0.101910 93 0.002902 -0.027347 -0.098638 94 0.004728 -0.009077 -0.101511 95 -0.002389 -0.031106 -0.102589 96 -0.001309 -0.002818 -0.102626 97 0.000734 0.022614 0.150664 98 0.001867 0.021008 0.157050 99 -0.000209 0.023263 0.150215 100 0.000088 0.021248 0.155923 101 0.000031 0.022247 0.151266 102 -0.000300 0.021047 0.157776 103 0.001533 -0.014151 0.011930 104 0.001328 -0.020177 0.013592 105 -0.001036 -0.013760 0.011649 106 -0.000715 -0.019734 0.012319 107 -0.000093 -0.013034 0.011109 108 0.000546 -0.018962 0.014887 109 -0.000176 -0.170240 -0.167254 110 0.000017 -0.170101 -0.170855 111 -0.000433 -0.169434 -0.167255 112 -0.000597 -0.169962 -0.169637 113 -0.000453 -0.168815 -0.168002 114 -0.000335 -0.170612 -0.170141 115 -0.000239 0.068076 -0.201589 116 -0.001035 0.071492 -0.202981 117 0.000059 0.067781 -0.201019 118 -0.000426 0.069945 -0.204727 119 -0.000112 0.065619 -0.202754 120 -0.000402 0.071210 -0.203309 121 -0.000081 0.067721 -0.342658 122 -0.000169 0.066285 -0.339449 123 -0.000110 0.068563 -0.337267 124 0.000154 0.067222 -0.336207 125 0.000108 0.067006 -0.350771 126 0.000272 0.065035 -0.350874 127 -0.000021 -0.029851 -0.205047 128 0.000023 -0.030541 -0.207216 129 0.000021 -0.030733 -0.210009 130 -0.000057 -0.031019 -0.209423 131 0.000015 -0.028777 -0.196771 132 -0.000031 -0.028951 -0.195611 133 0.132081 0.601632 -1.581036 134 -0.094029 0.573936 -1.612700 135 -0.025677 0.643195 -0.617603 ---------------------------------------- Tot 0.040329 -0.233517 -1.289108 ---------------------------------------- Max 1.634277 Res 0.339349 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.634277 constrained Stress-tensor-Voigt (kbar): -19.08 -19.02 -8.08 0.01 -1.34 -0.02 (Free)E + p*V (eV/cell) -118135.1943 Target enthalpy (eV/cell) -118186.1115 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.673 1.539 0.003 0.190 0.349 0.245 0.024 0.030 0.037 0.046 0.049 0.045 0.066 0.050 134 2.671 1.550 0.003 0.189 0.349 0.243 0.024 0.028 0.035 0.046 0.049 0.044 0.064 0.048 135 2.732 1.650 0.003 0.183 0.313 0.253 0.022 0.027 0.034 0.042 0.049 0.044 0.065 0.046 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.713 1.866 -0.039 1.735 1.738 1.647 -0.094 -0.086 -0.081 0.006 0.005 0.004 0.005 0.007 2 6.756 1.846 -0.027 1.689 1.885 1.630 -0.081 -0.140 -0.075 0.006 0.006 0.004 0.006 0.006 3 6.758 1.843 -0.027 1.668 1.908 1.633 -0.076 -0.140 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.757 1.854 -0.036 1.676 1.793 1.709 -0.084 -0.102 -0.083 0.008 0.007 0.004 0.005 0.007 5 6.760 1.848 -0.029 1.677 1.902 1.628 -0.077 -0.141 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.739 1.849 -0.031 1.694 1.742 1.721 -0.087 -0.091 -0.087 0.008 0.006 0.004 0.005 0.006 7 6.724 1.867 -0.043 1.733 1.761 1.643 -0.094 -0.090 -0.083 0.007 0.005 0.005 0.006 0.008 8 6.751 1.845 -0.027 1.689 1.876 1.634 -0.081 -0.138 -0.075 0.006 0.006 0.003 0.006 0.007 9 6.726 1.866 -0.043 1.733 1.761 1.645 -0.095 -0.090 -0.084 0.007 0.005 0.005 0.006 0.008 10 6.750 1.846 -0.027 1.689 1.875 1.633 -0.081 -0.138 -0.075 0.006 0.006 0.003 0.006 0.007 11 6.760 1.848 -0.029 1.677 1.903 1.629 -0.077 -0.141 -0.078 0.006 0.006 0.004 0.006 0.007 12 6.739 1.848 -0.031 1.693 1.743 1.721 -0.086 -0.091 -0.087 0.008 0.006 0.004 0.005 0.006 25 6.814 1.856 -0.042 1.770 1.750 1.757 -0.105 -0.105 -0.101 0.007 0.007 0.005 0.007 0.007 26 6.792 1.858 -0.039 1.751 1.743 1.749 -0.099 -0.106 -0.099 0.006 0.007 0.006 0.008 0.006 27 6.794 1.857 -0.039 1.762 1.736 1.748 -0.101 -0.103 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.805 1.858 -0.041 1.756 1.756 1.752 -0.101 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 29 6.814 1.856 -0.042 1.770 1.751 1.757 -0.105 -0.105 -0.101 0.007 0.007 0.005 0.007 0.007 30 6.792 1.858 -0.039 1.751 1.742 1.749 -0.099 -0.106 -0.099 0.006 0.007 0.006 0.008 0.006 31 6.800 1.859 -0.041 1.757 1.751 1.747 -0.101 -0.108 -0.099 0.006 0.008 0.005 0.008 0.006 32 6.830 1.857 -0.044 1.770 1.756 1.775 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.798 1.859 -0.041 1.753 1.751 1.749 -0.100 -0.108 -0.099 0.006 0.008 0.005 0.008 0.006 34 6.824 1.856 -0.043 1.766 1.762 1.765 -0.105 -0.106 -0.105 0.007 0.008 0.005 0.007 0.007 35 6.798 1.859 -0.041 1.753 1.751 1.749 -0.100 -0.108 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.823 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.106 -0.104 0.007 0.008 0.005 0.007 0.007 49 6.822 1.854 -0.042 1.766 1.759 1.765 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.822 1.854 -0.042 1.766 1.759 1.765 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 52 6.818 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 53 6.827 1.854 -0.042 1.768 1.762 1.767 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.768 1.750 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.816 1.856 -0.041 1.759 1.760 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.828 1.855 -0.043 1.765 1.764 1.769 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.820 1.855 -0.041 1.760 1.764 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.817 1.856 -0.041 1.759 1.760 1.761 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.827 1.855 -0.043 1.765 1.763 1.769 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.770 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 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 1.765 1.750 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.166 0.318 0.260 1.972 1.974 1.968 1.980 1.968 0.008 0.008 0.008 0.006 0.007 0.238 0.243 0.207 14 11.153 0.343 0.232 1.956 1.980 1.964 1.977 1.968 0.009 0.007 0.009 0.007 0.009 0.216 0.236 0.240 15 11.187 0.329 0.264 1.973 1.974 1.961 1.980 1.962 0.009 0.007 0.009 0.007 0.009 0.241 0.250 0.210 16 11.142 0.322 0.244 1.958 1.979 1.962 1.974 1.965 0.009 0.007 0.010 0.008 0.010 0.219 0.238 0.238 17 11.165 0.317 0.261 1.973 1.974 1.968 1.980 1.968 0.008 0.008 0.008 0.006 0.007 0.238 0.244 0.207 18 11.153 0.343 0.233 1.956 1.980 1.964 1.977 1.968 0.009 0.007 0.009 0.007 0.009 0.216 0.236 0.240 19 11.138 0.321 0.245 1.948 1.975 1.960 1.975 1.966 0.010 0.008 0.010 0.008 0.011 0.235 0.236 0.228 20 11.156 0.290 0.283 1.973 1.978 1.968 1.974 1.977 0.005 0.006 0.007 0.007 0.006 0.220 0.229 0.233 21 11.144 0.324 0.244 1.950 1.976 1.961 1.974 1.966 0.010 0.008 0.010 0.009 0.010 0.235 0.238 0.229 22 11.153 0.267 0.300 1.970 1.978 1.966 1.974 1.975 0.006 0.006 0.007 0.006 0.007 0.219 0.234 0.236 23 11.144 0.324 0.245 1.950 1.976 1.961 1.974 1.965 0.010 0.008 0.010 0.009 0.010 0.235 0.238 0.229 24 11.154 0.270 0.298 1.970 1.978 1.967 1.974 1.975 0.006 0.006 0.007 0.007 0.007 0.219 0.234 0.236 37 11.181 0.349 0.229 1.977 1.979 1.974 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.234 38 11.177 0.361 0.222 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.348 0.229 1.977 1.979 1.974 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.234 40 11.177 0.361 0.222 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.229 41 11.167 0.334 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 0.233 42 11.186 0.368 0.220 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 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 0.228 0.224 0.236 44 11.170 0.332 0.238 1.976 1.978 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.228 0.230 45 11.181 0.360 0.223 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.228 0.224 0.236 46 11.169 0.331 0.239 1.975 1.978 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.230 47 11.191 0.376 0.216 1.974 1.978 1.973 1.979 1.976 0.006 0.006 0.008 0.005 0.006 0.229 0.224 0.236 48 11.170 0.341 0.232 1.975 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.225 0.230 61 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 62 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 63 11.168 0.327 0.239 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 65 11.168 0.328 0.238 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 66 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 67 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.229 68 11.174 0.342 0.231 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.229 0.231 69 11.179 0.345 0.230 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 71 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 11.174 0.342 0.231 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.981 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.981 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 1.981 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 248 MB siesta: ============================== Begin CG move = 1 ============================== outcoor: Atomic coordinates (fractional): 0.48421608 0.42277086 0.37933495 2 1 O 0.48427263 0.91236264 0.37621588 2 2 O 0.98438159 0.17023765 0.37624055 2 3 O 0.98435938 0.66756053 0.37563627 2 4 O 0.64916075 0.16460514 0.37612226 2 5 O 0.64986414 0.65841544 0.37908276 2 6 O 0.81025194 0.42342967 0.38033044 2 7 O 0.81692599 0.91875847 0.37492646 2 8 O 0.15795218 0.42316632 0.37988298 2 9 O 0.15178987 0.91865616 0.37516806 2 10 O 0.31954405 0.16447668 0.37614458 2 11 O 0.31873383 0.65818332 0.37905780 2 12 O 0.65067568 0.32781084 0.36553726 3 13 Zn 0.65178324 0.83000475 0.36758509 3 14 Zn 0.98400005 0.33685688 0.36952591 3 15 Zn 0.98443287 0.83813368 0.36567407 3 16 Zn 0.31830719 0.32759147 0.36543137 3 17 Zn 0.31685203 0.82997763 0.36761436 3 18 Zn 0.48433608 0.07841700 0.36587523 3 19 Zn 0.48436006 0.58798264 0.36161081 3 20 Zn 0.15054646 0.08647588 0.36569503 3 21 Zn 0.14973210 0.58785699 0.36333743 3 22 Zn 0.81822374 0.08653341 0.36566617 3 23 Zn 0.81881911 0.58754255 0.36346971 3 24 Zn 0.65073636 0.33036421 0.32333737 2 25 O 0.65112963 0.82747990 0.32370845 2 26 O 0.98426728 0.33586231 0.32552478 2 27 O 0.98439145 0.82927475 0.32251229 2 28 O 0.31807981 0.33020879 0.32323004 2 29 O 0.31756852 0.82764301 0.32374459 2 30 O 0.48438128 0.07999625 0.32236804 2 31 O 0.48437205 0.58085127 0.32083787 2 32 O 0.14966702 0.08239822 0.32216334 2 33 O 0.15231246 0.58053465 0.32180424 2 34 O 0.81911995 0.08253302 0.32214161 2 35 O 0.81638546 0.58057441 0.32191608 2 36 O 0.81816925 0.41197950 0.30933781 3 37 Zn 0.81690127 0.91323212 0.30963549 3 38 Zn 0.15053118 0.41190312 0.30932525 3 39 Zn 0.15180554 0.91322251 0.30960484 3 40 Zn 0.48441942 0.41156956 0.30901966 3 41 Zn 0.48438975 0.91183982 0.30971863 3 42 Zn 0.65094135 0.16277250 0.30879192 3 43 Zn 0.65178815 0.66467658 0.30756300 3 44 Zn 0.31777935 0.16266591 0.30877113 3 45 Zn 0.31700864 0.66482119 0.30759735 3 46 Zn 0.98441869 0.17080532 0.30930278 3 47 Zn 0.98432565 0.66328116 0.30858683 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31785894 0.50774894 0.41095476 1 133 Al 0.64801022 0.50898640 0.41129387 1 134 Al 0.98554218 0.50996802 0.41160676 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -6.7796 D Electric field for dipole correction = 0.000000 0.000000 0.001874 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118187.4364 -118186.6016 -118186.7013 0.4555 -4.6022 Dipole moment in unit cell = 0.0000 0.0000 30.7929 D Electric field for dipole correction = 0.000000 0.000000 -0.008511 Ry/Bohr/e siesta: 2 -118420.0670 -118177.4560 -118177.4775 2.6571 -1.0316 Dipole moment in unit cell = 0.0000 0.0000 -6.2173 D Electric field for dipole correction = 0.000000 0.000000 0.001718 Ry/Bohr/e siesta: 3 -118187.0870 -118186.5637 -118186.7115 0.3758 -4.6340 Dipole moment in unit cell = 0.0000 0.0000 -5.0587 D Electric field for dipole correction = 0.000000 0.000000 0.001398 Ry/Bohr/e siesta: 4 -118186.7304 -118186.4611 -118186.4973 0.1492 -4.5811 Dipole moment in unit cell = 0.0000 0.0000 -4.4666 D Electric field for dipole correction = 0.000000 0.000000 0.001235 Ry/Bohr/e siesta: 5 -118186.7070 -118186.4001 -118186.4652 0.1934 -4.5748 Dipole moment in unit cell = 0.0000 0.0000 -4.8718 D Electric field for dipole correction = 0.000000 0.000000 0.001347 Ry/Bohr/e siesta: 6 -118186.7015 -118186.4495 -118186.5529 0.1271 -4.5928 Dipole moment in unit cell = 0.0000 0.0000 -4.5077 D Electric field for dipole correction = 0.000000 0.000000 0.001246 Ry/Bohr/e siesta: 7 -118186.6582 -118186.4285 -118186.4995 0.0601 -4.6246 Dipole moment in unit cell = 0.0000 0.0000 -4.7435 D Electric field for dipole correction = 0.000000 0.000000 0.001311 Ry/Bohr/e siesta: 8 -118186.7066 -118186.4534 -118186.5417 0.1487 -4.6380 Dipole moment in unit cell = 0.0000 0.0000 -4.5503 D Electric field for dipole correction = 0.000000 0.000000 0.001258 Ry/Bohr/e siesta: 9 -118186.7055 -118186.4507 -118186.5135 0.1533 -4.6833 Dipole moment in unit cell = 0.0000 0.0000 -4.3853 D Electric field for dipole correction = 0.000000 0.000000 0.001212 Ry/Bohr/e siesta: 10 -118186.6876 -118186.4382 -118186.4989 0.1384 -4.6910 Dipole moment in unit cell = 0.0000 0.0000 -4.3674 D Electric field for dipole correction = 0.000000 0.000000 0.001207 Ry/Bohr/e siesta: 11 -118186.6613 -118186.4229 -118186.4878 0.0943 -4.6731 Dipole moment in unit cell = 0.0000 0.0000 -4.2710 D Electric field for dipole correction = 0.000000 0.000000 0.001181 Ry/Bohr/e siesta: 12 -118186.6644 -118186.4076 -118186.4835 0.0986 -4.7078 Dipole moment in unit cell = 0.0000 0.0000 -4.2190 D Electric field for dipole correction = 0.000000 0.000000 0.001166 Ry/Bohr/e siesta: 13 -118186.6742 -118186.4027 -118186.4755 0.1089 -4.7306 Dipole moment in unit cell = 0.0000 0.0000 -4.2501 D Electric field for dipole correction = 0.000000 0.000000 0.001175 Ry/Bohr/e siesta: 14 -118186.6659 -118186.3998 -118186.4694 0.0958 -4.7229 Dipole moment in unit cell = 0.0000 0.0000 -4.1353 D Electric field for dipole correction = 0.000000 0.000000 0.001143 Ry/Bohr/e siesta: 15 -118186.6433 -118186.3838 -118186.4568 0.0399 -4.7231 Dipole moment in unit cell = 0.0000 0.0000 -4.3307 D Electric field for dipole correction = 0.000000 0.000000 0.001197 Ry/Bohr/e siesta: 16 -118186.6574 -118186.4060 -118186.4956 0.0792 -4.7075 Dipole moment in unit cell = 0.0000 0.0000 -4.4664 D Electric field for dipole correction = 0.000000 0.000000 0.001235 Ry/Bohr/e siesta: 17 -118186.6493 -118186.4252 -118186.5008 0.0477 -4.6836 Dipole moment in unit cell = 0.0000 0.0000 -4.4909 D Electric field for dipole correction = 0.000000 0.000000 0.001241 Ry/Bohr/e siesta: 18 -118186.6518 -118186.4292 -118186.5101 0.0552 -4.6836 Dipole moment in unit cell = 0.0000 0.0000 -4.4848 D Electric field for dipole correction = 0.000000 0.000000 0.001240 Ry/Bohr/e siesta: 19 -118186.6477 -118186.4583 -118186.5376 0.0424 -4.6817 Dipole moment in unit cell = 0.0000 0.0000 -4.4036 D Electric field for dipole correction = 0.000000 0.000000 0.001217 Ry/Bohr/e siesta: 20 -118186.6393 -118186.4545 -118186.5362 0.0169 -4.6875 Dipole moment in unit cell = 0.0000 0.0000 -4.3799 D Electric field for dipole correction = 0.000000 0.000000 0.001211 Ry/Bohr/e siesta: 21 -118186.6394 -118186.4526 -118186.5414 0.0186 -4.6921 Dipole moment in unit cell = 0.0000 0.0000 -4.3131 D Electric field for dipole correction = 0.000000 0.000000 0.001192 Ry/Bohr/e siesta: 22 -118186.6341 -118186.4785 -118186.5668 0.0244 -4.6952 Dipole moment in unit cell = 0.0000 0.0000 -4.3278 D Electric field for dipole correction = 0.000000 0.000000 0.001196 Ry/Bohr/e siesta: 23 -118186.6383 -118186.4964 -118186.5898 0.0183 -4.6964 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: 24 -118186.6368 -118186.5003 -118186.5887 0.0125 -4.6960 Dipole moment in unit cell = 0.0000 0.0000 -4.3553 D Electric field for dipole correction = 0.000000 0.000000 0.001204 Ry/Bohr/e siesta: 25 -118186.6394 -118186.5219 -118186.6116 0.0203 -4.6888 Dipole moment in unit cell = 0.0000 0.0000 -4.2641 D Electric field for dipole correction = 0.000000 0.000000 0.001179 Ry/Bohr/e siesta: 26 -118186.6360 -118186.5568 -118186.6442 0.0062 -4.6946 Dipole moment in unit cell = 0.0000 0.0000 -4.2758 D Electric field for dipole correction = 0.000000 0.000000 0.001182 Ry/Bohr/e siesta: 27 -118186.6362 -118186.5595 -118186.6501 0.0058 -4.6930 Dipole moment in unit cell = 0.0000 0.0000 -4.2678 D Electric field for dipole correction = 0.000000 0.000000 0.001180 Ry/Bohr/e siesta: 28 -118186.6360 -118186.5612 -118186.6517 0.0056 -4.6941 Dipole moment in unit cell = 0.0000 0.0000 -4.2419 D Electric field for dipole correction = 0.000000 0.000000 0.001172 Ry/Bohr/e siesta: 29 -118186.6352 -118186.5741 -118186.6647 0.0033 -4.6954 Dipole moment in unit cell = 0.0000 0.0000 -4.2256 D Electric field for dipole correction = 0.000000 0.000000 0.001168 Ry/Bohr/e siesta: 30 -118186.6358 -118186.5855 -118186.6770 0.0029 -4.6980 Dipole moment in unit cell = 0.0000 0.0000 -4.2453 D Electric field for dipole correction = 0.000000 0.000000 0.001173 Ry/Bohr/e siesta: 31 -118186.6360 -118186.5942 -118186.6853 0.0023 -4.6961 Dipole moment in unit cell = 0.0000 0.0000 -4.2427 D Electric field for dipole correction = 0.000000 0.000000 0.001173 Ry/Bohr/e siesta: 32 -118186.6360 -118186.5979 -118186.6886 0.0020 -4.6965 Dipole moment in unit cell = 0.0000 0.0000 -4.2540 D Electric field for dipole correction = 0.000000 0.000000 0.001176 Ry/Bohr/e siesta: 33 -118186.6361 -118186.6033 -118186.6940 0.0020 -4.6958 Dipole moment in unit cell = 0.0000 0.0000 -4.2344 D Electric field for dipole correction = 0.000000 0.000000 0.001170 Ry/Bohr/e siesta: 34 -118186.6358 -118186.6178 -118186.7084 0.0012 -4.6991 Dipole moment in unit cell = 0.0000 0.0000 -4.2472 D Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e siesta: 35 -118186.6359 -118186.6161 -118186.7070 0.0015 -4.6975 Dipole moment in unit cell = 0.0000 0.0000 -4.2450 D Electric field for dipole correction = 0.000000 0.000000 0.001173 Ry/Bohr/e siesta: 36 -118186.6359 -118186.6236 -118186.7143 0.0015 -4.6976 Dipole moment in unit cell = 0.0000 0.0000 -4.2461 D Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e siesta: 37 -118186.6359 -118186.6292 -118186.7199 0.0006 -4.6976 Dipole moment in unit cell = 0.0000 0.0000 -4.2446 D Electric field for dipole correction = 0.000000 0.000000 0.001173 Ry/Bohr/e siesta: 38 -118186.6359 -118186.6299 -118186.7206 0.0005 -4.6978 Dipole moment in unit cell = 0.0000 0.0000 -4.2476 D Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e siesta: 39 -118186.6359 -118186.6318 -118186.7225 0.0003 -4.6981 Dipole moment in unit cell = 0.0000 0.0000 -4.2488 D Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e siesta: E_KS(eV) = -118186.6314 siesta: Atomic forces (eV/Ang): 1 -0.013400 0.898546 1.389968 2 0.011962 -0.125573 0.082064 3 -0.003544 0.032852 0.179901 4 0.000167 -1.267885 1.558177 5 0.008649 0.136825 0.158307 6 -0.013081 -1.397330 1.325843 7 0.001775 0.808702 1.422989 8 -0.018805 -0.131437 0.094739 9 0.065625 0.821063 1.507839 10 0.012298 -0.115637 0.099689 11 -0.005879 0.161235 0.158928 12 -0.010641 -1.409677 1.319488 13 -0.194283 -0.494047 -0.426792 14 -0.022061 0.213636 -0.085378 15 0.005491 -0.794754 -0.961886 16 0.005838 0.300489 -0.099822 17 0.177218 -0.492473 -0.418279 18 0.010268 0.223684 -0.089803 19 0.010124 -0.054936 -0.027068 20 0.008618 0.209827 -0.505214 21 0.000043 -0.092829 -0.031143 22 0.354785 0.391859 -1.020260 23 -0.010083 -0.066219 -0.026222 24 -0.346777 0.426225 -1.026265 25 0.026529 0.160043 0.209362 26 -0.004678 -0.118876 0.123247 27 0.005891 0.138057 0.265544 28 0.002392 -0.154725 0.145273 29 -0.032189 0.168441 0.222834 30 0.002649 -0.128785 0.123326 31 0.001594 0.015367 -0.031440 32 0.001112 -0.001039 0.143622 33 -0.001315 0.016463 -0.028230 34 -0.005807 -0.010730 0.183373 35 -0.004079 0.011653 -0.031959 36 0.008131 -0.018124 0.160519 37 -0.005410 -0.019482 -0.171785 38 0.018779 0.058650 -0.013669 39 0.002818 -0.018817 -0.162076 40 -0.015362 0.058979 -0.006383 41 0.001116 -0.023835 -0.145147 42 -0.001285 0.057362 0.000995 43 0.004228 -0.074620 -0.024931 44 -0.008685 0.077997 -0.130356 45 -0.000279 -0.077477 -0.004417 46 0.011288 0.081342 -0.135816 47 -0.001776 -0.105011 -0.016760 48 -0.005545 0.067317 -0.177462 49 0.013036 -0.011568 0.331927 50 -0.050872 -0.063632 0.274383 51 -0.017901 -0.017087 0.325278 52 0.049780 -0.057977 0.271767 53 0.004863 0.005104 0.164784 54 0.002007 -0.092348 0.352812 55 -0.017258 0.061522 0.435232 56 -0.005537 -0.001271 0.143477 57 -0.002819 0.158857 0.483894 58 -0.006521 -0.060511 0.324576 59 0.013642 0.057403 0.420593 60 0.008452 -0.000238 0.112031 61 0.004004 0.022940 0.135228 62 0.046566 0.015402 0.010689 63 0.005231 0.041460 0.090471 64 -0.002274 -0.012722 -0.007028 65 -0.000577 0.021138 0.132329 66 -0.037184 0.017521 0.017112 67 -0.002836 -0.093649 -0.099018 68 -0.022135 0.057544 -0.103030 69 0.005396 -0.092827 -0.146503 70 0.000459 0.016525 -0.026000 71 0.001170 -0.094952 -0.101517 72 0.024408 0.070244 -0.104893 73 0.001876 0.000419 -0.054432 74 -0.008894 0.011713 -0.015376 75 0.001888 -0.003416 -0.047272 76 0.004651 0.016763 -0.000126 77 0.000729 -0.000281 -0.054956 78 0.009130 0.009617 -0.021448 79 0.000928 0.017982 0.002497 80 0.004681 -0.014799 0.011822 81 -0.000119 0.019652 -0.008088 82 -0.000021 -0.008627 0.000672 83 0.001897 0.017086 0.005252 84 -0.003115 -0.017574 0.018305 85 0.000392 0.033348 0.103650 86 0.001729 0.038668 0.091511 87 -0.003592 0.036989 0.108508 88 -0.007577 0.036395 0.083917 89 0.001081 0.029935 0.108803 90 0.002863 0.036554 0.084392 91 -0.001417 -0.026598 -0.097047 92 -0.003876 -0.007305 -0.103139 93 0.002919 -0.028235 -0.102984 94 0.004660 -0.008161 -0.102769 95 -0.002431 -0.031865 -0.106640 96 -0.001315 -0.001833 -0.103750 97 0.000731 0.023191 0.151220 98 0.001874 0.020640 0.158512 99 -0.000228 0.023817 0.150779 100 0.000083 0.020895 0.157441 101 0.000029 0.022822 0.151856 102 -0.000299 0.020691 0.159243 103 0.001543 -0.014068 0.013424 104 0.001339 -0.020596 0.014161 105 -0.001031 -0.013702 0.013119 106 -0.000710 -0.020155 0.012854 107 -0.000096 -0.012965 0.012589 108 0.000518 -0.019382 0.015430 109 -0.000185 -0.170054 -0.167426 110 0.000012 -0.169938 -0.171740 111 -0.000427 -0.169226 -0.167434 112 -0.000591 -0.169818 -0.170553 113 -0.000449 -0.168597 -0.168189 114 -0.000341 -0.170464 -0.171061 115 -0.000240 0.067752 -0.201916 116 -0.001032 0.071870 -0.203154 117 0.000063 0.067462 -0.201348 118 -0.000436 0.070327 -0.204883 119 -0.000127 0.065298 -0.203071 120 -0.000394 0.071585 -0.203460 121 -0.000091 0.067758 -0.342180 122 -0.000176 0.066123 -0.338827 123 -0.000110 0.068601 -0.336779 124 0.000141 0.067069 -0.335588 125 0.000116 0.067035 -0.350289 126 0.000279 0.064887 -0.350264 127 -0.000020 -0.029895 -0.205438 128 0.000023 -0.030613 -0.207604 129 0.000020 -0.030777 -0.210401 130 -0.000057 -0.031088 -0.209809 131 0.000016 -0.028821 -0.197162 132 -0.000032 -0.029020 -0.195999 133 0.106756 0.613338 -1.799402 134 -0.077610 0.583753 -1.828525 135 -0.023253 0.671025 -0.876725 ---------------------------------------- Tot 0.060194 -0.037639 -0.691241 ---------------------------------------- Max 1.828525 Res 0.307309 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.828525 constrained Stress-tensor-Voigt (kbar): -18.49 -18.63 -8.06 0.02 -1.34 -0.02 (Free)E + p*V (eV/cell) -118136.8969 Target enthalpy (eV/cell) -118186.7221 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.650 1.481 0.003 0.195 0.358 0.246 0.028 0.034 0.040 0.049 0.050 0.047 0.067 0.052 134 2.649 1.493 0.003 0.193 0.358 0.244 0.028 0.032 0.038 0.049 0.050 0.046 0.066 0.050 135 2.717 1.613 0.003 0.187 0.327 0.251 0.023 0.028 0.035 0.044 0.050 0.045 0.065 0.047 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.708 1.865 -0.038 1.739 1.732 1.642 -0.095 -0.085 -0.080 0.006 0.005 0.005 0.005 0.007 2 6.761 1.845 -0.028 1.692 1.888 1.632 -0.081 -0.141 -0.075 0.006 0.006 0.004 0.006 0.006 3 6.764 1.843 -0.028 1.667 1.914 1.636 -0.075 -0.141 -0.080 0.006 0.006 0.004 0.006 0.007 4 6.748 1.854 -0.035 1.683 1.775 1.707 -0.086 -0.098 -0.082 0.008 0.007 0.004 0.005 0.006 5 6.764 1.848 -0.029 1.677 1.905 1.631 -0.076 -0.141 -0.079 0.006 0.006 0.004 0.006 0.007 6 6.736 1.847 -0.030 1.702 1.727 1.724 -0.089 -0.087 -0.087 0.008 0.006 0.004 0.005 0.006 7 6.714 1.866 -0.041 1.736 1.751 1.636 -0.094 -0.087 -0.082 0.007 0.005 0.005 0.006 0.008 8 6.756 1.845 -0.027 1.693 1.878 1.635 -0.082 -0.139 -0.075 0.006 0.006 0.003 0.006 0.007 9 6.716 1.865 -0.041 1.737 1.752 1.639 -0.095 -0.087 -0.083 0.007 0.005 0.005 0.006 0.008 10 6.755 1.845 -0.027 1.693 1.877 1.634 -0.082 -0.139 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.764 1.848 -0.029 1.676 1.906 1.631 -0.076 -0.141 -0.079 0.006 0.006 0.004 0.006 0.007 12 6.735 1.847 -0.030 1.701 1.728 1.723 -0.089 -0.088 -0.087 0.008 0.006 0.004 0.005 0.006 25 6.815 1.857 -0.042 1.774 1.747 1.757 -0.106 -0.105 -0.101 0.007 0.008 0.005 0.007 0.006 26 6.793 1.858 -0.039 1.752 1.742 1.751 -0.099 -0.106 -0.100 0.006 0.007 0.006 0.008 0.006 27 6.796 1.857 -0.039 1.767 1.732 1.749 -0.102 -0.103 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.806 1.858 -0.041 1.757 1.756 1.753 -0.101 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.816 1.857 -0.042 1.774 1.749 1.757 -0.106 -0.105 -0.102 0.007 0.008 0.005 0.007 0.007 30 6.793 1.858 -0.039 1.752 1.742 1.751 -0.099 -0.105 -0.100 0.006 0.007 0.006 0.008 0.006 31 6.802 1.859 -0.042 1.758 1.755 1.747 -0.101 -0.109 -0.099 0.006 0.008 0.006 0.008 0.006 32 6.831 1.857 -0.045 1.773 1.753 1.776 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.801 1.859 -0.041 1.754 1.755 1.748 -0.101 -0.108 -0.099 0.006 0.008 0.005 0.008 0.006 34 6.827 1.856 -0.043 1.770 1.759 1.768 -0.106 -0.105 -0.105 0.007 0.008 0.005 0.008 0.007 35 6.801 1.859 -0.041 1.754 1.755 1.748 -0.101 -0.108 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.826 1.856 -0.043 1.770 1.758 1.768 -0.106 -0.105 -0.105 0.007 0.008 0.005 0.008 0.007 49 6.823 1.854 -0.042 1.767 1.757 1.766 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.818 1.855 -0.041 1.769 1.752 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.823 1.854 -0.042 1.768 1.758 1.766 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 52 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 53 6.828 1.854 -0.042 1.769 1.761 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 1.768 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.817 1.856 -0.041 1.759 1.760 1.762 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.828 1.855 -0.043 1.766 1.763 1.769 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.757 1.757 1.762 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.820 1.855 -0.042 1.761 1.763 1.763 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.817 1.856 -0.042 1.760 1.760 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.828 1.855 -0.043 1.766 1.763 1.770 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 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 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.770 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 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 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 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.171 0.323 0.259 1.973 1.974 1.968 1.981 1.968 0.007 0.008 0.008 0.006 0.007 0.239 0.244 0.206 14 11.159 0.349 0.229 1.957 1.981 1.965 1.978 1.970 0.008 0.006 0.009 0.007 0.009 0.214 0.236 0.241 15 11.188 0.332 0.262 1.973 1.974 1.962 1.981 1.963 0.009 0.007 0.008 0.007 0.008 0.240 0.251 0.210 16 11.148 0.329 0.240 1.959 1.980 1.962 1.973 1.966 0.009 0.007 0.009 0.008 0.009 0.218 0.238 0.240 17 11.171 0.322 0.260 1.973 1.974 1.968 1.981 1.968 0.007 0.008 0.008 0.006 0.007 0.238 0.244 0.206 18 11.159 0.349 0.229 1.957 1.981 1.965 1.978 1.970 0.008 0.006 0.009 0.007 0.009 0.214 0.236 0.241 19 11.142 0.323 0.244 1.949 1.976 1.962 1.976 1.968 0.010 0.008 0.010 0.008 0.010 0.235 0.236 0.228 20 11.152 0.288 0.285 1.974 1.978 1.968 1.974 1.977 0.005 0.006 0.007 0.007 0.006 0.219 0.227 0.231 21 11.147 0.326 0.243 1.951 1.977 1.962 1.974 1.967 0.010 0.008 0.010 0.008 0.010 0.235 0.237 0.229 22 11.148 0.265 0.300 1.971 1.978 1.967 1.974 1.976 0.006 0.006 0.007 0.006 0.007 0.219 0.232 0.235 23 11.147 0.325 0.243 1.951 1.977 1.962 1.974 1.967 0.010 0.008 0.010 0.008 0.010 0.235 0.237 0.229 24 11.149 0.269 0.298 1.971 1.978 1.967 1.974 1.976 0.006 0.006 0.007 0.006 0.007 0.219 0.232 0.235 37 11.181 0.350 0.229 1.977 1.979 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.234 38 11.179 0.363 0.221 1.973 1.979 1.972 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.349 0.229 1.977 1.979 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.234 40 11.179 0.363 0.221 1.973 1.979 1.972 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.229 41 11.168 0.335 0.235 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.233 42 11.187 0.369 0.219 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 43 11.183 0.363 0.222 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.228 0.224 0.236 44 11.171 0.332 0.238 1.976 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.230 45 11.182 0.362 0.223 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.228 0.224 0.236 46 11.171 0.331 0.239 1.976 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.230 47 11.192 0.377 0.215 1.974 1.978 1.974 1.979 1.977 0.006 0.005 0.008 0.005 0.006 0.228 0.224 0.236 48 11.171 0.341 0.232 1.976 1.980 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.232 0.226 0.230 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 0.227 0.233 62 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 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 0.228 0.233 64 11.164 0.319 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.228 0.232 65 11.168 0.328 0.238 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 66 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 67 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 68 11.174 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.230 0.229 0.231 69 11.179 0.345 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.229 70 11.172 0.342 0.231 1.976 1.979 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 71 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 11.174 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.230 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 0.321 0.244 1.975 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 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 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 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 254 MB siesta: ============================== Begin CG move = 2 ============================== outcoor: Atomic coordinates (fractional): 0.48417398 0.42494095 0.38000782 2 1 O 0.48432147 0.91211287 0.37624211 2 2 O 0.98436388 0.17106638 0.37631408 2 3 O 0.98434672 0.66427971 0.37641282 2 4 O 0.64920585 0.16533436 0.37618208 2 5 O 0.64996952 0.65489182 0.37971338 2 6 O 0.81040870 0.42535192 0.38107057 2 7 O 0.81693023 0.91840869 0.37495629 2 8 O 0.15802157 0.42512840 0.38064100 2 9 O 0.15176311 0.91837315 0.37519866 2 10 O 0.31951414 0.16529195 0.37620679 2 11 O 0.31854227 0.65465677 0.37968585 2 12 O 0.64980798 0.32563892 0.36522987 3 13 Zn 0.65177949 0.83109642 0.36751160 3 14 Zn 0.98395362 0.33342995 0.36892190 3 15 Zn 0.98443974 0.84001594 0.36557462 3 16 Zn 0.31910638 0.32546222 0.36513503 3 17 Zn 0.31682723 0.83106497 0.36753713 3 18 Zn 0.48438141 0.07819758 0.36584689 3 19 Zn 0.48440586 0.58851833 0.36131814 3 20 Zn 0.15049920 0.08613757 0.36565992 3 21 Zn 0.15112167 0.58912265 0.36269778 3 22 Zn 0.81821186 0.08631160 0.36563513 3 23 Zn 0.81744643 0.58884690 0.36283636 3 24 Zn 0.65084498 0.33073878 0.32347205 2 25 O 0.65110338 0.82723454 0.32376666 2 26 O 0.98428789 0.33618497 0.32569112 2 27 O 0.98439949 0.82891776 0.32258191 2 28 O 0.31795160 0.33060008 0.32337176 2 29 O 0.31758596 0.82736937 0.32380222 2 30 O 0.48438472 0.08001135 0.32234927 2 31 O 0.48437676 0.58085497 0.32094460 2 32 O 0.14966810 0.08243132 0.32214650 2 33 O 0.15226167 0.58049795 0.32197979 2 34 O 0.81910382 0.08255246 0.32212242 2 35 O 0.81644155 0.58051631 0.32207678 2 36 O 0.81811865 0.41188077 0.30923622 3 37 Zn 0.81695606 0.91341221 0.30963063 3 38 Zn 0.15056642 0.41180750 0.30923025 3 39 Zn 0.15175631 0.91339609 0.30960295 3 40 Zn 0.48442535 0.41151046 0.30894704 3 41 Zn 0.48438420 0.91202526 0.30972173 3 42 Zn 0.65095557 0.16251323 0.30878168 3 43 Zn 0.65174167 0.66483642 0.30750495 3 44 Zn 0.31778000 0.16244217 0.30877840 3 45 Zn 0.31705773 0.66499382 0.30753725 3 46 Zn 0.98440379 0.17049229 0.30929992 3 47 Zn 0.98433236 0.66350589 0.30851059 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31818804 0.50904718 0.41015936 1 133 Al 0.64777593 0.51022488 0.41048255 1 134 Al 0.98547820 0.51135594 0.41129605 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -7.9966 D Electric field for dipole correction = 0.000000 0.000000 0.002210 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118188.9308 -118187.4825 -118187.5732 0.5023 -4.4707 Dipole moment in unit cell = 0.0000 0.0000 35.5683 D Electric field for dipole correction = 0.000000 0.000000 -0.009831 Ry/Bohr/e siesta: 2 -118509.7096 -118173.4046 -118173.4272 4.5284 -0.5521 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: 3 -118188.4687 -118187.4567 -118187.6182 0.4341 -4.4856 Dipole moment in unit cell = 0.0000 0.0000 -5.8035 D Electric field for dipole correction = 0.000000 0.000000 0.001604 Ry/Bohr/e siesta: 4 -118187.6529 -118187.3435 -118187.3576 0.1511 -4.5375 Dipole moment in unit cell = 0.0000 0.0000 -5.5966 D Electric field for dipole correction = 0.000000 0.000000 0.001547 Ry/Bohr/e siesta: 5 -118187.6212 -118187.3342 -118187.4015 0.1336 -4.5563 Dipole moment in unit cell = 0.0000 0.0000 -4.8580 D Electric field for dipole correction = 0.000000 0.000000 0.001343 Ry/Bohr/e siesta: 6 -118187.5465 -118187.3053 -118187.3723 0.1076 -4.6321 Dipole moment in unit cell = 0.0000 0.0000 -4.6568 D Electric field for dipole correction = 0.000000 0.000000 0.001287 Ry/Bohr/e siesta: 7 -118187.5359 -118187.2954 -118187.3579 0.1017 -4.6477 Dipole moment in unit cell = 0.0000 0.0000 -4.3410 D Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e siesta: 8 -118187.5212 -118187.2721 -118187.3329 0.0884 -4.6602 Dipole moment in unit cell = 0.0000 0.0000 -4.1797 D Electric field for dipole correction = 0.000000 0.000000 0.001155 Ry/Bohr/e siesta: 9 -118187.5076 -118187.2425 -118187.3020 0.0719 -4.6490 Dipole moment in unit cell = 0.0000 0.0000 -4.0243 D Electric field for dipole correction = 0.000000 0.000000 0.001112 Ry/Bohr/e siesta: 10 -118187.4879 -118187.1972 -118187.2595 0.0577 -4.6467 Dipole moment in unit cell = 0.0000 0.0000 -4.4438 D Electric field for dipole correction = 0.000000 0.000000 0.001228 Ry/Bohr/e siesta: 11 -118187.5079 -118187.2428 -118187.3234 0.0687 -4.6620 Dipole moment in unit cell = 0.0000 0.0000 -4.2479 D Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e siesta: 12 -118187.5058 -118187.1752 -118187.2351 0.0370 -4.7390 Dipole moment in unit cell = 0.0000 0.0000 -4.2240 D Electric field for dipole correction = 0.000000 0.000000 0.001168 Ry/Bohr/e siesta: 13 -118187.5049 -118187.1692 -118187.2308 0.0339 -4.7357 Dipole moment in unit cell = 0.0000 0.0000 -4.2150 D Electric field for dipole correction = 0.000000 0.000000 0.001165 Ry/Bohr/e siesta: 14 -118187.4945 -118187.1698 -118187.2316 0.0183 -4.6949 Dipole moment in unit cell = 0.0000 0.0000 -4.3189 D Electric field for dipole correction = 0.000000 0.000000 0.001194 Ry/Bohr/e siesta: 15 -118187.4978 -118187.2124 -118187.2781 0.0230 -4.7118 Dipole moment in unit cell = 0.0000 0.0000 -4.4906 D Electric field for dipole correction = 0.000000 0.000000 0.001241 Ry/Bohr/e siesta: 16 -118187.4975 -118187.2700 -118187.3317 0.0149 -4.6850 Dipole moment in unit cell = 0.0000 0.0000 -4.5074 D Electric field for dipole correction = 0.000000 0.000000 0.001246 Ry/Bohr/e siesta: 17 -118187.4984 -118187.2966 -118187.3576 0.0185 -4.7016 Dipole moment in unit cell = 0.0000 0.0000 -4.4717 D Electric field for dipole correction = 0.000000 0.000000 0.001236 Ry/Bohr/e siesta: 18 -118187.4975 -118187.3287 -118187.3891 0.0174 -4.7048 Dipole moment in unit cell = 0.0000 0.0000 -4.4311 D Electric field for dipole correction = 0.000000 0.000000 0.001225 Ry/Bohr/e siesta: 19 -118187.4967 -118187.3424 -118187.4026 0.0171 -4.7089 Dipole moment in unit cell = 0.0000 0.0000 -4.3214 D Electric field for dipole correction = 0.000000 0.000000 0.001194 Ry/Bohr/e siesta: 20 -118187.4922 -118187.3820 -118187.4426 0.0103 -4.6931 Dipole moment in unit cell = 0.0000 0.0000 -4.2817 D Electric field for dipole correction = 0.000000 0.000000 0.001183 Ry/Bohr/e siesta: 21 -118187.4923 -118187.3929 -118187.4552 0.0113 -4.6999 Dipole moment in unit cell = 0.0000 0.0000 -4.2787 D Electric field for dipole correction = 0.000000 0.000000 0.001183 Ry/Bohr/e siesta: 22 -118187.4892 -118187.4268 -118187.4893 0.0052 -4.6751 Dipole moment in unit cell = 0.0000 0.0000 -4.2177 D Electric field for dipole correction = 0.000000 0.000000 0.001166 Ry/Bohr/e siesta: 23 -118187.4896 -118187.4481 -118187.5130 0.0049 -4.6832 Dipole moment in unit cell = 0.0000 0.0000 -4.2077 D Electric field for dipole correction = 0.000000 0.000000 0.001163 Ry/Bohr/e siesta: 24 -118187.4889 -118187.4525 -118187.5168 0.0038 -4.6819 Dipole moment in unit cell = 0.0000 0.0000 -4.1807 D Electric field for dipole correction = 0.000000 0.000000 0.001156 Ry/Bohr/e siesta: 25 -118187.4899 -118187.4545 -118187.5194 0.0060 -4.6916 Dipole moment in unit cell = 0.0000 0.0000 -4.1903 D Electric field for dipole correction = 0.000000 0.000000 0.001158 Ry/Bohr/e siesta: 26 -118187.4895 -118187.4726 -118187.5368 0.0037 -4.6876 Dipole moment in unit cell = 0.0000 0.0000 -4.1874 D Electric field for dipole correction = 0.000000 0.000000 0.001157 Ry/Bohr/e siesta: 27 -118187.4893 -118187.4744 -118187.5389 0.0032 -4.6873 Dipole moment in unit cell = 0.0000 0.0000 -4.1626 D Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e siesta: 28 -118187.4884 -118187.4887 -118187.5534 0.0028 -4.6883 Dipole moment in unit cell = 0.0000 0.0000 -4.1755 D Electric field for dipole correction = 0.000000 0.000000 0.001154 Ry/Bohr/e siesta: 29 -118187.4887 -118187.4950 -118187.5606 0.0030 -4.6873 Dipole moment in unit cell = 0.0000 0.0000 -4.1619 D Electric field for dipole correction = 0.000000 0.000000 0.001150 Ry/Bohr/e siesta: 30 -118187.4880 -118187.5085 -118187.5736 0.0029 -4.6857 Dipole moment in unit cell = 0.0000 0.0000 -4.1743 D Electric field for dipole correction = 0.000000 0.000000 0.001154 Ry/Bohr/e siesta: 31 -118187.4883 -118187.5059 -118187.5720 0.0018 -4.6853 Dipole moment in unit cell = 0.0000 0.0000 -4.1538 D Electric field for dipole correction = 0.000000 0.000000 0.001148 Ry/Bohr/e siesta: 32 -118187.4873 -118187.5078 -118187.5734 0.0032 -4.6849 Dipole moment in unit cell = 0.0000 0.0000 -4.1694 D Electric field for dipole correction = 0.000000 0.000000 0.001152 Ry/Bohr/e siesta: 33 -118187.4880 -118187.5016 -118187.5683 0.0016 -4.6855 Dipole moment in unit cell = 0.0000 0.0000 -4.1710 D Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e siesta: 34 -118187.4881 -118187.5000 -118187.5659 0.0015 -4.6856 Dipole moment in unit cell = 0.0000 0.0000 -4.1742 D Electric field for dipole correction = 0.000000 0.000000 0.001154 Ry/Bohr/e siesta: 35 -118187.4881 -118187.4936 -118187.5594 0.0010 -4.6852 Dipole moment in unit cell = 0.0000 0.0000 -4.1711 D Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e siesta: 36 -118187.4878 -118187.4929 -118187.5586 0.0014 -4.6846 Dipole moment in unit cell = 0.0000 0.0000 -4.1712 D Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e siesta: 37 -118187.4878 -118187.4930 -118187.5590 0.0014 -4.6847 Dipole moment in unit cell = 0.0000 0.0000 -4.1735 D Electric field for dipole correction = 0.000000 0.000000 0.001154 Ry/Bohr/e siesta: 38 -118187.4880 -118187.4919 -118187.5579 0.0010 -4.6849 Dipole moment in unit cell = 0.0000 0.0000 -4.1770 D Electric field for dipole correction = 0.000000 0.000000 0.001155 Ry/Bohr/e siesta: 39 -118187.4881 -118187.4935 -118187.5594 0.0015 -4.6845 Dipole moment in unit cell = 0.0000 0.0000 -4.1647 D Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e siesta: 40 -118187.4874 -118187.4984 -118187.5641 0.0018 -4.6836 Dipole moment in unit cell = 0.0000 0.0000 -4.1730 D Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e siesta: 41 -118187.4879 -118187.4930 -118187.5595 0.0006 -4.6845 Dipole moment in unit cell = 0.0000 0.0000 -4.1719 D Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e siesta: 42 -118187.4878 -118187.4927 -118187.5586 0.0006 -4.6844 Dipole moment in unit cell = 0.0000 0.0000 -4.1725 D Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e siesta: 43 -118187.4880 -118187.4900 -118187.5560 0.0009 -4.6852 Dipole moment in unit cell = 0.0000 0.0000 -4.1659 D Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e siesta: 44 -118187.4877 -118187.4939 -118187.5597 0.0008 -4.6844 Dipole moment in unit cell = 0.0000 0.0000 -4.1691 D Electric field for dipole correction = 0.000000 0.000000 0.001152 Ry/Bohr/e siesta: 45 -118187.4879 -118187.4933 -118187.5595 0.0002 -4.6846 Dipole moment in unit cell = 0.0000 0.0000 -4.1692 D Electric field for dipole correction = 0.000000 0.000000 0.001152 Ry/Bohr/e siesta: E_KS(eV) = -118187.4935 siesta: Atomic forces (eV/Ang): 1 -0.010956 0.774010 1.406817 2 -0.000707 -0.131864 0.126013 3 0.002290 -0.609874 0.264219 4 0.008089 -1.075070 1.507682 5 -0.004904 -0.215906 0.232946 6 -0.142099 -1.147037 1.433677 7 -0.093235 0.715755 1.354699 8 -0.051676 -0.076016 0.150742 9 0.122472 0.724162 1.380995 10 0.050875 -0.082802 0.160896 11 0.001968 -0.214868 0.225820 12 0.131028 -1.155879 1.427404 13 0.026437 0.112340 -0.162910 14 -0.030104 -0.089177 -0.000975 15 0.015842 -0.019138 -0.714262 16 0.004413 -0.339096 0.011093 17 -0.023524 0.069073 -0.186647 18 0.031105 -0.074682 -0.000456 19 -0.004651 0.024831 0.026779 20 -0.006734 0.116963 -0.293184 21 0.018538 -0.013041 0.030118 22 -0.004904 0.091868 -0.681166 23 -0.012176 -0.017969 0.030448 24 0.004403 0.104480 -0.645163 25 0.000623 0.144193 0.095583 26 0.003794 -0.125120 0.125240 27 0.001938 0.120583 0.116525 28 0.001699 -0.133052 0.146595 29 -0.002444 0.152998 0.111396 30 -0.005659 -0.128570 0.127666 31 0.001594 0.031937 -0.020423 32 0.000031 -0.006127 0.013126 33 -0.005095 0.022023 -0.018024 34 0.013178 -0.006230 -0.138427 35 0.001186 0.018988 -0.019971 36 -0.010194 -0.012009 -0.145944 37 0.013495 0.001331 -0.126404 38 0.018462 0.015152 -0.013843 39 -0.012685 0.003581 -0.124287 40 -0.009162 0.014090 -0.009234 41 -0.001389 -0.013456 -0.147754 42 -0.001320 0.002396 -0.011281 43 -0.004830 -0.026492 -0.046186 44 0.001875 0.089755 -0.149699 45 0.002685 -0.030506 -0.049527 46 0.000603 0.094023 -0.156876 47 0.001061 -0.053282 -0.035776 48 -0.005401 0.032637 -0.198479 49 0.014381 -0.002092 0.354029 50 -0.049617 -0.072879 0.285651 51 -0.019437 -0.006835 0.349630 52 0.048456 -0.067400 0.283967 53 0.005032 0.013090 0.188810 54 0.002085 -0.101092 0.363304 55 -0.016808 0.079790 0.448109 56 -0.003909 -0.017718 0.160393 57 -0.003204 0.177608 0.497566 58 -0.006272 -0.077365 0.345669 59 0.013520 0.075675 0.436977 60 0.006623 -0.016888 0.128673 61 0.003757 0.020978 0.127650 62 0.044396 0.021232 -0.022648 63 0.004298 0.038862 0.083975 64 -0.002123 -0.008421 -0.037967 65 0.000620 0.019522 0.125524 66 -0.035116 0.022898 -0.016589 67 -0.000691 -0.115887 -0.126719 68 -0.021002 0.074694 -0.115154 69 0.005765 -0.115908 -0.175045 70 0.000640 0.035097 -0.040375 71 -0.001360 -0.116483 -0.129755 72 0.023099 0.087006 -0.116888 73 0.001919 0.001376 -0.050863 74 -0.008579 0.009209 -0.000360 75 0.002006 -0.002373 -0.044307 76 0.004631 0.014372 0.013892 77 0.000541 0.000639 -0.051615 78 0.008863 0.007171 -0.006450 79 0.000621 0.022334 0.014761 80 0.004476 -0.018811 0.016826 81 -0.000183 0.024068 0.004695 82 -0.000042 -0.012823 0.006384 83 0.002218 0.021328 0.017764 84 -0.002863 -0.021506 0.023306 85 0.000465 0.029013 0.101263 86 0.001750 0.043323 0.084153 87 -0.003511 0.032665 0.106417 88 -0.007357 0.041130 0.077161 89 0.000923 0.025560 0.106489 90 0.002619 0.041300 0.077647 91 -0.001329 -0.027283 -0.104566 92 -0.003692 -0.006543 -0.104383 93 0.002909 -0.028907 -0.110571 94 0.004487 -0.007475 -0.104062 95 -0.002508 -0.032325 -0.113733 96 -0.001328 -0.000999 -0.104737 97 0.000725 0.024192 0.151962 98 0.001831 0.019654 0.160497 99 -0.000260 0.024826 0.151564 100 0.000073 0.019886 0.159542 101 0.000084 0.023830 0.152643 102 -0.000224 0.019670 0.161241 103 0.001543 -0.014048 0.015812 104 0.001366 -0.020890 0.014364 105 -0.001001 -0.013713 0.015487 106 -0.000713 -0.020431 0.012936 107 -0.000116 -0.012936 0.014950 108 0.000511 -0.019705 0.015622 109 -0.000205 -0.170051 -0.167181 110 0.000002 -0.169381 -0.172668 111 -0.000403 -0.169170 -0.167212 112 -0.000560 -0.169267 -0.171533 113 -0.000452 -0.168545 -0.167991 114 -0.000365 -0.169907 -0.172045 115 -0.000229 0.066789 -0.202474 116 -0.001028 0.072283 -0.203227 117 0.000056 0.066491 -0.201901 118 -0.000464 0.070725 -0.204913 119 -0.000131 0.064321 -0.203605 120 -0.000374 0.071984 -0.203484 121 -0.000090 0.067966 -0.342176 122 -0.000176 0.065928 -0.338629 123 -0.000119 0.068804 -0.336771 124 0.000159 0.066874 -0.335388 125 0.000125 0.067248 -0.350298 126 0.000253 0.064698 -0.350069 127 -0.000020 -0.029848 -0.205462 128 0.000024 -0.030627 -0.207637 129 0.000019 -0.030726 -0.210422 130 -0.000055 -0.031097 -0.209839 131 0.000016 -0.028771 -0.197183 132 -0.000033 -0.029030 -0.196029 133 0.071059 0.604478 -2.100510 134 -0.044198 0.581906 -2.110031 135 -0.025341 0.714991 -1.285384 ---------------------------------------- Tot 0.057288 -0.668766 -0.323962 ---------------------------------------- Max 2.110031 Res 0.297155 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.110031 constrained Stress-tensor-Voigt (kbar): -17.58 -18.22 -8.27 0.02 -1.29 -0.02 (Free)E + p*V (eV/cell) -118138.9495 Target enthalpy (eV/cell) -118187.5595 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.614 1.392 0.003 0.201 0.371 0.248 0.035 0.038 0.044 0.054 0.051 0.051 0.070 0.056 134 2.615 1.405 0.003 0.200 0.371 0.246 0.034 0.037 0.042 0.054 0.050 0.050 0.068 0.054 135 2.693 1.553 0.003 0.193 0.348 0.250 0.025 0.029 0.036 0.047 0.050 0.046 0.065 0.048 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.701 1.862 -0.036 1.745 1.725 1.636 -0.096 -0.083 -0.079 0.006 0.005 0.005 0.005 0.007 2 6.768 1.845 -0.028 1.694 1.895 1.633 -0.082 -0.142 -0.074 0.006 0.006 0.004 0.006 0.006 3 6.774 1.843 -0.029 1.664 1.922 1.641 -0.072 -0.142 -0.082 0.006 0.006 0.004 0.006 0.007 4 6.736 1.853 -0.033 1.693 1.748 1.706 -0.089 -0.091 -0.081 0.008 0.006 0.004 0.005 0.006 5 6.770 1.848 -0.030 1.674 1.912 1.635 -0.074 -0.142 -0.081 0.006 0.006 0.004 0.006 0.007 6 6.733 1.844 -0.029 1.716 1.709 1.727 -0.093 -0.083 -0.087 0.008 0.007 0.005 0.005 0.006 7 6.700 1.864 -0.037 1.742 1.736 1.625 -0.095 -0.084 -0.079 0.006 0.005 0.004 0.005 0.007 8 6.764 1.844 -0.028 1.697 1.884 1.636 -0.083 -0.140 -0.074 0.006 0.006 0.004 0.006 0.007 9 6.702 1.863 -0.038 1.742 1.738 1.628 -0.095 -0.084 -0.080 0.006 0.005 0.005 0.005 0.007 10 6.763 1.845 -0.028 1.696 1.883 1.636 -0.083 -0.140 -0.074 0.006 0.006 0.004 0.006 0.007 11 6.770 1.848 -0.030 1.674 1.911 1.635 -0.074 -0.142 -0.081 0.006 0.006 0.004 0.006 0.007 12 6.733 1.843 -0.029 1.714 1.709 1.727 -0.092 -0.083 -0.087 0.008 0.007 0.005 0.005 0.006 25 6.817 1.857 -0.043 1.781 1.744 1.758 -0.107 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 26 6.794 1.857 -0.039 1.753 1.743 1.752 -0.099 -0.105 -0.100 0.006 0.007 0.006 0.008 0.006 27 6.799 1.857 -0.040 1.775 1.728 1.752 -0.104 -0.102 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.808 1.858 -0.042 1.758 1.757 1.755 -0.101 -0.109 -0.102 0.006 0.008 0.006 0.008 0.007 29 6.818 1.857 -0.043 1.780 1.745 1.758 -0.107 -0.104 -0.102 0.007 0.008 0.006 0.007 0.007 30 6.794 1.857 -0.039 1.753 1.743 1.752 -0.099 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.806 1.859 -0.042 1.758 1.761 1.746 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 32 6.833 1.857 -0.045 1.778 1.748 1.779 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.804 1.859 -0.042 1.754 1.761 1.747 -0.101 -0.109 -0.099 0.006 0.008 0.005 0.008 0.006 34 6.831 1.856 -0.044 1.777 1.754 1.772 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 35 6.804 1.859 -0.042 1.754 1.762 1.747 -0.101 -0.109 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.830 1.856 -0.044 1.777 1.753 1.772 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 49 6.824 1.854 -0.042 1.770 1.756 1.767 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.041 1.769 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.824 1.854 -0.042 1.770 1.756 1.767 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.041 1.769 1.753 1.762 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.829 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 1.769 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.817 1.855 -0.042 1.759 1.761 1.762 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.829 1.855 -0.043 1.768 1.762 1.770 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.757 1.757 1.762 -0.101 -0.107 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.822 1.855 -0.042 1.763 1.762 1.764 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.818 1.855 -0.042 1.760 1.761 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.829 1.855 -0.043 1.768 1.762 1.770 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.765 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 1.749 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 1.766 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 1.748 1.768 -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 1.749 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 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.179 0.330 0.258 1.975 1.973 1.969 1.981 1.968 0.007 0.008 0.008 0.006 0.006 0.239 0.245 0.206 14 11.166 0.356 0.226 1.958 1.981 1.966 1.978 1.972 0.008 0.006 0.009 0.007 0.009 0.211 0.236 0.243 15 11.189 0.334 0.260 1.974 1.974 1.964 1.982 1.964 0.009 0.008 0.008 0.006 0.007 0.240 0.251 0.210 16 11.157 0.338 0.237 1.960 1.981 1.964 1.973 1.968 0.008 0.006 0.009 0.008 0.009 0.216 0.238 0.241 17 11.178 0.328 0.259 1.975 1.973 1.969 1.981 1.968 0.007 0.008 0.008 0.006 0.006 0.239 0.245 0.206 18 11.167 0.357 0.226 1.958 1.981 1.966 1.978 1.972 0.008 0.006 0.009 0.007 0.009 0.211 0.236 0.243 19 11.146 0.326 0.241 1.951 1.977 1.964 1.976 1.969 0.009 0.008 0.010 0.007 0.010 0.235 0.235 0.228 20 11.146 0.286 0.287 1.974 1.978 1.967 1.974 1.978 0.005 0.006 0.007 0.007 0.005 0.218 0.224 0.229 21 11.151 0.328 0.240 1.952 1.978 1.965 1.975 1.969 0.009 0.007 0.010 0.008 0.010 0.235 0.237 0.229 22 11.142 0.265 0.300 1.972 1.978 1.967 1.974 1.976 0.005 0.006 0.007 0.007 0.006 0.218 0.228 0.233 23 11.151 0.327 0.241 1.952 1.978 1.965 1.975 1.969 0.009 0.007 0.010 0.008 0.010 0.235 0.237 0.229 24 11.143 0.268 0.298 1.972 1.978 1.967 1.974 1.977 0.005 0.006 0.007 0.007 0.006 0.218 0.228 0.233 37 11.181 0.350 0.228 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.234 38 11.181 0.366 0.219 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.233 0.224 0.228 39 11.180 0.349 0.228 1.977 1.979 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.234 40 11.181 0.365 0.219 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.228 41 11.169 0.336 0.234 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.233 42 11.189 0.371 0.217 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.225 0.230 43 11.185 0.365 0.221 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.227 0.225 0.236 44 11.173 0.333 0.238 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.005 0.233 0.230 0.229 45 11.184 0.364 0.222 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.227 0.225 0.236 46 11.172 0.332 0.239 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.005 0.233 0.230 0.229 47 11.194 0.379 0.214 1.974 1.979 1.974 1.979 1.977 0.006 0.005 0.007 0.005 0.006 0.228 0.224 0.237 48 11.172 0.341 0.232 1.976 1.980 1.974 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.232 0.227 0.229 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 0.232 62 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.233 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.164 0.319 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 65 11.168 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.233 67 11.173 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.174 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 69 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.231 0.229 70 11.172 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 0.228 0.231 71 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 72 11.174 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 0.229 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.975 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 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 261 MB siesta: ============================== Begin CG move = 3 ============================== outcoor: Atomic coordinates (fractional): 0.48410663 0.42841310 0.38108442 2 1 O 0.48439961 0.91171324 0.37628408 2 2 O 0.98433555 0.17239234 0.37643174 2 3 O 0.98432645 0.65903040 0.37765532 2 4 O 0.64927800 0.16650111 0.37627779 2 5 O 0.65013814 0.64925402 0.38072236 2 6 O 0.81065953 0.42842750 0.38225477 2 7 O 0.81693701 0.91784905 0.37500401 2 8 O 0.15813260 0.42826771 0.38185385 2 9 O 0.15172030 0.91792034 0.37524761 2 10 O 0.31946627 0.16659637 0.37630633 2 11 O 0.31823579 0.64901428 0.38069075 2 12 O 0.64841965 0.32216385 0.36473805 3 13 Zn 0.65177349 0.83284309 0.36739401 3 14 Zn 0.98387933 0.32794686 0.36795549 3 15 Zn 0.98445073 0.84302755 0.36541551 3 16 Zn 0.32038509 0.32205541 0.36466090 3 17 Zn 0.31678754 0.83280472 0.36741356 3 18 Zn 0.48445394 0.07784652 0.36580155 3 19 Zn 0.48447914 0.58937543 0.36084988 3 20 Zn 0.15042360 0.08559629 0.36560374 3 21 Zn 0.15334498 0.59114771 0.36167433 3 22 Zn 0.81819286 0.08595671 0.36558547 3 23 Zn 0.81525014 0.59093386 0.36182300 3 24 Zn 0.65101878 0.33133810 0.32368755 2 25 O 0.65106139 0.82684198 0.32385981 2 26 O 0.98432087 0.33670123 0.32595728 2 27 O 0.98441234 0.82834659 0.32269330 2 28 O 0.31774646 0.33122616 0.32359851 2 29 O 0.31761387 0.82693154 0.32389444 2 30 O 0.48439023 0.08003550 0.32231922 2 31 O 0.48438429 0.58086088 0.32111537 2 32 O 0.14966983 0.08248427 0.32211954 2 33 O 0.15218040 0.58043923 0.32226068 2 34 O 0.81907801 0.08258356 0.32209171 2 35 O 0.81653129 0.58042333 0.32233389 2 36 O 0.81803769 0.41172279 0.30907367 3 37 Zn 0.81704373 0.91370034 0.30962285 3 38 Zn 0.15062279 0.41165450 0.30907825 3 39 Zn 0.15167753 0.91367383 0.30959992 3 40 Zn 0.48443483 0.41141591 0.30883085 3 41 Zn 0.48437532 0.91232195 0.30972669 3 42 Zn 0.65097832 0.16209840 0.30876529 3 43 Zn 0.65166732 0.66509218 0.30741205 3 44 Zn 0.31778103 0.16208419 0.30879003 3 45 Zn 0.31713628 0.66527002 0.30744109 3 46 Zn 0.98437996 0.16999145 0.30929534 3 47 Zn 0.98434310 0.66386546 0.30838861 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31871460 0.51112437 0.40888673 1 133 Al 0.64740107 0.51220644 0.40918442 1 134 Al 0.98537583 0.51357663 0.41079892 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -9.6774 D Electric field for dipole correction = 0.000000 0.000000 0.002675 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118190.9207 -118188.7566 -118188.8226 0.4747 -3.9128 Dipole moment in unit cell = 0.0000 0.0000 36.3136 D Electric field for dipole correction = 0.000000 0.000000 -0.010037 Ry/Bohr/e siesta: 2 -118509.4080 -118174.6895 -118174.7113 4.3296 -0.4574 Dipole moment in unit cell = 0.0000 0.0000 -9.0408 D Electric field for dipole correction = 0.000000 0.000000 0.002499 Ry/Bohr/e siesta: 3 -118190.4102 -118188.7458 -118188.8927 0.4450 -4.0624 Dipole moment in unit cell = 0.0000 0.0000 -4.6490 D Electric field for dipole correction = 0.000000 0.000000 0.001285 Ry/Bohr/e siesta: 4 -118188.6803 -118188.3773 -118188.3966 0.2204 -4.3871 Dipole moment in unit cell = 0.0000 0.0000 -5.2471 D Electric field for dipole correction = 0.000000 0.000000 0.001450 Ry/Bohr/e siesta: 5 -118188.5589 -118188.4620 -118188.5307 0.1230 -4.4704 Dipole moment in unit cell = 0.0000 0.0000 -5.3323 D Electric field for dipole correction = 0.000000 0.000000 0.001474 Ry/Bohr/e siesta: 6 -118188.5475 -118188.4766 -118188.5428 0.1245 -4.4914 Dipole moment in unit cell = 0.0000 0.0000 -5.3778 D Electric field for dipole correction = 0.000000 0.000000 0.001486 Ry/Bohr/e siesta: 7 -118188.5533 -118188.4817 -118188.5413 0.1453 -4.4915 Dipole moment in unit cell = 0.0000 0.0000 -4.9081 D Electric field for dipole correction = 0.000000 0.000000 0.001357 Ry/Bohr/e siesta: 8 -118188.5060 -118188.4536 -118188.5092 0.1668 -4.5987 Dipole moment in unit cell = 0.0000 0.0000 -4.4173 D Electric field for dipole correction = 0.000000 0.000000 0.001221 Ry/Bohr/e siesta: 9 -118188.4947 -118188.4169 -118188.4620 0.1653 -4.7018 Dipole moment in unit cell = 0.0000 0.0000 -4.4095 D Electric field for dipole correction = 0.000000 0.000000 0.001219 Ry/Bohr/e siesta: 10 -118188.4962 -118188.4132 -118188.4593 0.1654 -4.7067 Dipole moment in unit cell = 0.0000 0.0000 -4.2236 D Electric field for dipole correction = 0.000000 0.000000 0.001167 Ry/Bohr/e siesta: 11 -118188.4744 -118188.2786 -118188.3250 0.0914 -4.7402 Dipole moment in unit cell = 0.0000 0.0000 -4.9500 D Electric field for dipole correction = 0.000000 0.000000 0.001368 Ry/Bohr/e siesta: 12 -118188.4447 -118188.1702 -118188.2281 0.1018 -4.6294 Dipole moment in unit cell = 0.0000 0.0000 -4.9314 D Electric field for dipole correction = 0.000000 0.000000 0.001363 Ry/Bohr/e siesta: 13 -118188.4559 -118188.1212 -118188.1854 0.1341 -4.6221 Dipole moment in unit cell = 0.0000 0.0000 -4.7159 D Electric field for dipole correction = 0.000000 0.000000 0.001303 Ry/Bohr/e siesta: 14 -118188.4612 -118188.0995 -118188.1648 0.0973 -4.6410 Dipole moment in unit cell = 0.0000 0.0000 -5.0551 D Electric field for dipole correction = 0.000000 0.000000 0.001397 Ry/Bohr/e siesta: 15 -118188.4478 -118188.1044 -118188.1672 0.0361 -4.6430 Dipole moment in unit cell = 0.0000 0.0000 -4.8427 D Electric field for dipole correction = 0.000000 0.000000 0.001339 Ry/Bohr/e siesta: 16 -118188.4442 -118188.0685 -118188.1304 0.0394 -4.6942 Dipole moment in unit cell = 0.0000 0.0000 -4.6998 D Electric field for dipole correction = 0.000000 0.000000 0.001299 Ry/Bohr/e siesta: 17 -118188.4378 -118188.0753 -118188.1343 0.0346 -4.7113 Dipole moment in unit cell = 0.0000 0.0000 -4.8229 D Electric field for dipole correction = 0.000000 0.000000 0.001333 Ry/Bohr/e siesta: 18 -118188.4657 -118188.1474 -118188.2079 0.0737 -4.7279 Dipole moment in unit cell = 0.0000 0.0000 -4.6708 D Electric field for dipole correction = 0.000000 0.000000 0.001291 Ry/Bohr/e siesta: 19 -118188.4349 -118188.1899 -118188.2327 0.0426 -4.7246 Dipole moment in unit cell = 0.0000 0.0000 -4.5725 D Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e siesta: 20 -118188.4265 -118188.1799 -118188.2331 0.0179 -4.7306 Dipole moment in unit cell = 0.0000 0.0000 -4.5511 D Electric field for dipole correction = 0.000000 0.000000 0.001258 Ry/Bohr/e siesta: 21 -118188.4261 -118188.1898 -118188.2495 0.0144 -4.7326 Dipole moment in unit cell = 0.0000 0.0000 -4.5138 D Electric field for dipole correction = 0.000000 0.000000 0.001248 Ry/Bohr/e siesta: 22 -118188.4220 -118188.2350 -118188.2948 0.0288 -4.7209 Dipole moment in unit cell = 0.0000 0.0000 -4.5832 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 23 -118188.4254 -118188.2904 -118188.3535 0.0162 -4.7170 Dipole moment in unit cell = 0.0000 0.0000 -4.6205 D Electric field for dipole correction = 0.000000 0.000000 0.001277 Ry/Bohr/e siesta: 24 -118188.4273 -118188.3041 -118188.3624 0.0197 -4.7129 Dipole moment in unit cell = 0.0000 0.0000 -4.5929 D Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e siesta: 25 -118188.4240 -118188.3207 -118188.3775 0.0091 -4.7087 Dipole moment in unit cell = 0.0000 0.0000 -4.5552 D Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e siesta: 26 -118188.4234 -118188.3542 -118188.4137 0.0076 -4.7073 Dipole moment in unit cell = 0.0000 0.0000 -4.4832 D Electric field for dipole correction = 0.000000 0.000000 0.001239 Ry/Bohr/e siesta: 27 -118188.4218 -118188.3706 -118188.4306 0.0069 -4.7172 Dipole moment in unit cell = 0.0000 0.0000 -4.4849 D Electric field for dipole correction = 0.000000 0.000000 0.001240 Ry/Bohr/e siesta: 28 -118188.4221 -118188.3784 -118188.4397 0.0054 -4.7178 Dipole moment in unit cell = 0.0000 0.0000 -4.4803 D Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e siesta: 29 -118188.4222 -118188.3859 -118188.4468 0.0039 -4.7187 Dipole moment in unit cell = 0.0000 0.0000 -4.4835 D Electric field for dipole correction = 0.000000 0.000000 0.001239 Ry/Bohr/e siesta: 30 -118188.4224 -118188.3888 -118188.4496 0.0037 -4.7184 Dipole moment in unit cell = 0.0000 0.0000 -4.4523 D Electric field for dipole correction = 0.000000 0.000000 0.001231 Ry/Bohr/e siesta: 31 -118188.4219 -118188.4245 -118188.4851 0.0042 -4.7215 Dipole moment in unit cell = 0.0000 0.0000 -4.4707 D Electric field for dipole correction = 0.000000 0.000000 0.001236 Ry/Bohr/e siesta: 32 -118188.4221 -118188.4267 -118188.4879 0.0054 -4.7188 Dipole moment in unit cell = 0.0000 0.0000 -4.4696 D Electric field for dipole correction = 0.000000 0.000000 0.001235 Ry/Bohr/e siesta: 33 -118188.4221 -118188.4279 -118188.4888 0.0031 -4.7197 Dipole moment in unit cell = 0.0000 0.0000 -4.4810 D Electric field for dipole correction = 0.000000 0.000000 0.001239 Ry/Bohr/e siesta: 34 -118188.4222 -118188.4405 -118188.5013 0.0028 -4.7174 Dipole moment in unit cell = 0.0000 0.0000 -4.4782 D Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e siesta: 35 -118188.4221 -118188.4411 -118188.5017 0.0027 -4.7186 Dipole moment in unit cell = 0.0000 0.0000 -4.4774 D Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e siesta: 36 -118188.4222 -118188.4396 -118188.5003 0.0020 -4.7191 Dipole moment in unit cell = 0.0000 0.0000 -4.4804 D Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e siesta: 37 -118188.4221 -118188.4352 -118188.4959 0.0015 -4.7193 Dipole moment in unit cell = 0.0000 0.0000 -4.4799 D Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e siesta: 38 -118188.4220 -118188.4337 -118188.4944 0.0016 -4.7195 Dipole moment in unit cell = 0.0000 0.0000 -4.4813 D Electric field for dipole correction = 0.000000 0.000000 0.001239 Ry/Bohr/e siesta: 39 -118188.4221 -118188.4334 -118188.4942 0.0016 -4.7195 Dipole moment in unit cell = 0.0000 0.0000 -4.4818 D Electric field for dipole correction = 0.000000 0.000000 0.001239 Ry/Bohr/e siesta: 40 -118188.4221 -118188.4370 -118188.4977 0.0017 -4.7191 Dipole moment in unit cell = 0.0000 0.0000 -4.4750 D Electric field for dipole correction = 0.000000 0.000000 0.001237 Ry/Bohr/e siesta: 41 -118188.4220 -118188.4444 -118188.5052 0.0018 -4.7197 Dipole moment in unit cell = 0.0000 0.0000 -4.4788 D Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e siesta: 42 -118188.4220 -118188.4447 -118188.5055 0.0019 -4.7192 Dipole moment in unit cell = 0.0000 0.0000 -4.4784 D Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e siesta: 43 -118188.4218 -118188.4474 -118188.5082 0.0011 -4.7179 Dipole moment in unit cell = 0.0000 0.0000 -4.4809 D Electric field for dipole correction = 0.000000 0.000000 0.001239 Ry/Bohr/e siesta: 44 -118188.4218 -118188.4457 -118188.5066 0.0009 -4.7176 Dipole moment in unit cell = 0.0000 0.0000 -4.4799 D Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e siesta: 45 -118188.4218 -118188.4372 -118188.4981 0.0005 -4.7179 Dipole moment in unit cell = 0.0000 0.0000 -4.4798 D Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e siesta: 46 -118188.4219 -118188.4353 -118188.4961 0.0007 -4.7181 Dipole moment in unit cell = 0.0000 0.0000 -4.4800 D Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e siesta: 47 -118188.4219 -118188.4340 -118188.4948 0.0007 -4.7181 Dipole moment in unit cell = 0.0000 0.0000 -4.4794 D Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e siesta: 48 -118188.4219 -118188.4303 -118188.4911 0.0006 -4.7180 Dipole moment in unit cell = 0.0000 0.0000 -4.4793 D Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e siesta: 49 -118188.4218 -118188.4297 -118188.4906 0.0006 -4.7178 Dipole moment in unit cell = 0.0000 0.0000 -4.4781 D Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e siesta: 50 -118188.4219 -118188.4297 -118188.4906 0.0006 -4.7177 Dipole moment in unit cell = 0.0000 0.0000 -4.4780 D Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e siesta: 51 -118188.4218 -118188.4277 -118188.4886 0.0004 -4.7175 Dipole moment in unit cell = 0.0000 0.0000 -4.4771 D Electric field for dipole correction = 0.000000 0.000000 0.001237 Ry/Bohr/e siesta: E_KS(eV) = -118188.4276 siesta: Atomic forces (eV/Ang): 1 -0.004559 0.565263 1.203928 2 -0.023676 -0.107067 0.178265 3 0.010883 -1.976817 0.506134 4 0.013614 -0.860854 1.368205 5 -0.015402 -0.907298 0.381479 6 -0.265870 -0.645097 1.309865 7 -0.153177 0.649404 1.253645 8 -0.111184 0.042930 0.226214 9 0.197945 0.648197 1.313990 10 0.121857 0.003686 0.242851 11 0.006595 -0.948128 0.365690 12 0.284813 -0.658625 1.312022 13 0.175701 0.704154 0.112968 14 -0.044465 -0.251106 0.088937 15 0.041216 1.736894 -0.556059 16 0.002455 -0.671845 0.167559 17 -0.177771 0.685185 0.052070 18 0.060003 -0.230025 0.101537 19 -0.024702 0.138756 0.127545 20 -0.028820 0.013160 0.132097 21 0.060273 0.111468 0.143500 22 -0.552256 -0.074691 0.054865 23 -0.030994 0.058584 0.140212 24 0.526414 -0.112865 0.009168 25 -0.031448 0.125039 -0.157153 26 0.018981 -0.124776 0.099510 27 -0.005093 0.099671 -0.260641 28 0.000427 -0.078730 0.109817 29 0.036181 0.135110 -0.140770 30 -0.018889 -0.120651 0.104791 31 0.002666 0.061100 -0.003374 32 -0.001953 -0.014497 -0.279778 33 -0.012953 0.034810 0.004067 34 0.030540 -0.032349 -0.856389 35 0.010085 0.034654 0.006282 36 -0.027370 -0.032761 -0.821254 37 0.048168 0.026156 -0.042481 38 0.008636 -0.059449 -0.018078 39 -0.035474 0.035548 -0.048057 40 -0.007740 -0.054629 -0.020294 41 -0.007644 -0.006329 -0.116315 42 -0.000130 -0.080457 -0.024871 43 -0.009361 0.069910 -0.045481 44 0.016783 0.105374 -0.157152 45 0.004526 0.052765 -0.084953 46 -0.015061 0.094898 -0.168674 47 0.003724 0.041346 -0.078005 48 -0.003411 -0.018444 -0.237139 49 0.016606 0.011901 0.386334 50 -0.048194 -0.084937 0.303952 51 -0.022167 0.008312 0.385155 52 0.047013 -0.079870 0.303963 53 0.005451 0.024237 0.223435 54 0.002037 -0.113133 0.380553 55 -0.015281 0.108235 0.471381 56 -0.000505 -0.046219 0.185078 57 -0.003902 0.206126 0.521761 58 -0.006061 -0.106986 0.376344 59 0.012621 0.104049 0.465650 60 0.003089 -0.045466 0.152738 61 0.003455 0.015178 0.110345 62 0.040715 0.033179 -0.078405 63 0.002694 0.031724 0.069208 64 -0.001875 0.000614 -0.088970 65 0.002549 0.014345 0.109573 66 -0.031595 0.033920 -0.072630 67 0.003069 -0.151277 -0.173581 68 -0.018999 0.103534 -0.137019 69 0.006524 -0.152759 -0.223073 70 0.000896 0.066278 -0.065125 71 -0.005891 -0.150668 -0.177699 72 0.020839 0.115200 -0.138403 73 0.002034 0.004065 -0.042360 74 -0.008074 0.003725 0.026918 75 0.002195 0.000491 -0.036843 76 0.004662 0.009350 0.039440 77 0.000190 0.003220 -0.043553 78 0.008357 0.001871 0.020693 79 0.000066 0.029546 0.038723 80 0.004050 -0.025534 0.026790 81 -0.000293 0.031300 0.029812 82 -0.000130 -0.019849 0.017689 83 0.002898 0.028301 0.042225 84 -0.002407 -0.028159 0.033264 85 0.000622 0.020442 0.095392 86 0.001800 0.052522 0.070648 87 -0.003312 0.024267 0.101034 88 -0.006919 0.050514 0.064637 89 0.000585 0.017061 0.100692 90 0.002141 0.050706 0.065145 91 -0.001020 -0.027781 -0.119297 92 -0.003294 -0.005947 -0.107594 93 0.002760 -0.029375 -0.125442 94 0.004113 -0.007023 -0.107365 95 -0.002662 -0.032456 -0.127729 96 -0.001351 -0.000301 -0.107453 97 0.000663 0.026276 0.153853 98 0.001737 0.017622 0.164451 99 -0.000290 0.026965 0.153654 100 0.000031 0.017951 0.163655 101 0.000163 0.025927 0.154583 102 -0.000099 0.017650 0.165237 103 0.001592 -0.014457 0.021001 104 0.001454 -0.021414 0.014803 105 -0.000959 -0.014135 0.020555 106 -0.000714 -0.020987 0.013207 107 -0.000202 -0.013340 0.020097 108 0.000403 -0.020244 0.016052 109 -0.000229 -0.170378 -0.166986 110 -0.000009 -0.168230 -0.174625 111 -0.000322 -0.169453 -0.167077 112 -0.000517 -0.168085 -0.173586 113 -0.000514 -0.168822 -0.167886 114 -0.000394 -0.168710 -0.174115 115 -0.000209 0.064960 -0.203740 116 -0.001010 0.073338 -0.203211 117 0.000012 0.064623 -0.203116 118 -0.000522 0.071785 -0.204811 119 -0.000109 0.062445 -0.204781 120 -0.000333 0.073047 -0.203373 121 -0.000069 0.068416 -0.342249 122 -0.000161 0.065422 -0.338416 123 -0.000107 0.069256 -0.336834 124 0.000173 0.066400 -0.335156 125 0.000082 0.067720 -0.350350 126 0.000245 0.064205 -0.349829 127 -0.000019 -0.029755 -0.205422 128 0.000024 -0.030642 -0.207632 129 0.000022 -0.030628 -0.210379 130 -0.000054 -0.031103 -0.209829 131 0.000013 -0.028674 -0.197140 132 -0.000034 -0.029038 -0.196020 133 0.109891 0.435971 -2.301869 134 -0.122990 0.407287 -2.289534 135 0.005481 0.756086 -1.742871 ---------------------------------------- Tot 0.085300 -0.451699 -0.553365 ---------------------------------------- Max 2.301869 Res 0.335047 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.301869 constrained Stress-tensor-Voigt (kbar): -16.67 -18.39 -9.53 0.03 -0.85 -0.02 (Free)E + p*V (eV/cell) -118139.3140 Target enthalpy (eV/cell) -118188.4885 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.554 1.268 0.005 0.208 0.378 0.251 0.044 0.042 0.051 0.062 0.051 0.058 0.073 0.061 134 2.559 1.286 0.005 0.207 0.382 0.248 0.043 0.040 0.049 0.061 0.051 0.057 0.070 0.060 135 2.667 1.495 0.003 0.200 0.379 0.238 0.028 0.028 0.036 0.050 0.050 0.049 0.061 0.050 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.691 1.857 -0.033 1.751 1.718 1.628 -0.098 -0.082 -0.076 0.006 0.005 0.005 0.004 0.006 2 6.777 1.844 -0.029 1.692 1.908 1.634 -0.082 -0.144 -0.074 0.006 0.006 0.004 0.006 0.006 3 6.786 1.842 -0.030 1.658 1.929 1.651 -0.066 -0.143 -0.086 0.006 0.006 0.004 0.006 0.008 4 6.721 1.849 -0.029 1.709 1.717 1.701 -0.091 -0.084 -0.080 0.007 0.006 0.004 0.005 0.006 5 6.778 1.847 -0.031 1.667 1.918 1.643 -0.070 -0.142 -0.084 0.006 0.006 0.004 0.006 0.007 6 6.736 1.837 -0.027 1.740 1.690 1.732 -0.099 -0.079 -0.087 0.008 0.007 0.005 0.004 0.006 7 6.677 1.859 -0.031 1.748 1.703 1.619 -0.095 -0.078 -0.074 0.006 0.005 0.004 0.004 0.006 8 6.773 1.843 -0.029 1.697 1.895 1.637 -0.084 -0.142 -0.073 0.007 0.006 0.004 0.006 0.007 9 6.680 1.858 -0.032 1.749 1.708 1.621 -0.095 -0.079 -0.075 0.006 0.005 0.004 0.005 0.006 10 6.773 1.844 -0.029 1.696 1.895 1.636 -0.084 -0.142 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.777 1.847 -0.030 1.667 1.916 1.643 -0.070 -0.142 -0.084 0.006 0.006 0.004 0.006 0.007 12 6.735 1.837 -0.027 1.739 1.689 1.732 -0.098 -0.079 -0.087 0.008 0.007 0.005 0.004 0.006 25 6.819 1.857 -0.044 1.788 1.739 1.759 -0.109 -0.102 -0.103 0.007 0.008 0.006 0.007 0.006 26 6.796 1.857 -0.040 1.752 1.745 1.754 -0.099 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 27 6.804 1.857 -0.041 1.784 1.725 1.756 -0.106 -0.101 -0.101 0.006 0.007 0.006 0.007 0.006 28 6.811 1.858 -0.042 1.757 1.760 1.756 -0.101 -0.109 -0.103 0.006 0.008 0.006 0.008 0.007 29 6.820 1.857 -0.044 1.787 1.741 1.759 -0.109 -0.102 -0.103 0.007 0.008 0.006 0.008 0.006 30 6.796 1.857 -0.040 1.752 1.745 1.754 -0.099 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.811 1.858 -0.043 1.757 1.770 1.744 -0.102 -0.111 -0.099 0.007 0.008 0.006 0.008 0.007 32 6.835 1.857 -0.046 1.783 1.741 1.781 -0.110 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.809 1.858 -0.042 1.753 1.771 1.746 -0.101 -0.110 -0.099 0.006 0.008 0.005 0.008 0.006 34 6.838 1.856 -0.046 1.786 1.746 1.779 -0.111 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.809 1.858 -0.042 1.753 1.772 1.746 -0.101 -0.111 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.836 1.856 -0.046 1.785 1.745 1.779 -0.110 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 49 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.769 1.755 1.762 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.826 1.854 -0.042 1.772 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.821 1.855 -0.042 1.769 1.755 1.762 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.773 1.757 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 1.769 1.754 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.818 1.855 -0.042 1.759 1.762 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.830 1.855 -0.043 1.771 1.760 1.770 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.814 1.855 -0.041 1.757 1.758 1.763 -0.102 -0.107 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.823 1.855 -0.042 1.766 1.761 1.764 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.818 1.855 -0.042 1.759 1.762 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.771 1.760 1.770 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 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 74 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.772 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 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.767 1.748 1.768 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.767 1.748 1.768 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.042 1.767 1.748 1.768 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.788 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.788 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.788 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 1.788 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.731 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 11.190 0.338 0.261 1.976 1.972 1.969 1.982 1.966 0.007 0.008 0.008 0.006 0.006 0.240 0.244 0.206 14 11.174 0.364 0.225 1.959 1.982 1.968 1.978 1.973 0.007 0.005 0.009 0.007 0.008 0.207 0.236 0.246 15 11.189 0.332 0.264 1.974 1.973 1.967 1.982 1.962 0.008 0.008 0.008 0.006 0.007 0.239 0.250 0.209 16 11.166 0.349 0.234 1.961 1.982 1.966 1.972 1.969 0.008 0.005 0.009 0.008 0.009 0.214 0.237 0.242 17 11.188 0.335 0.262 1.976 1.972 1.969 1.982 1.966 0.007 0.008 0.008 0.006 0.006 0.240 0.244 0.207 18 11.175 0.365 0.224 1.959 1.982 1.969 1.978 1.973 0.007 0.005 0.009 0.007 0.008 0.207 0.236 0.246 19 11.153 0.329 0.239 1.953 1.978 1.968 1.977 1.971 0.009 0.007 0.009 0.007 0.009 0.235 0.234 0.228 20 11.142 0.291 0.289 1.975 1.978 1.965 1.974 1.978 0.004 0.006 0.007 0.007 0.005 0.217 0.219 0.226 21 11.157 0.330 0.238 1.955 1.978 1.969 1.976 1.970 0.009 0.007 0.009 0.007 0.009 0.235 0.235 0.229 22 11.137 0.274 0.297 1.974 1.978 1.965 1.973 1.977 0.005 0.006 0.007 0.007 0.005 0.216 0.221 0.232 23 11.156 0.329 0.239 1.955 1.978 1.969 1.976 1.970 0.009 0.007 0.009 0.007 0.009 0.235 0.235 0.229 24 11.139 0.277 0.295 1.974 1.978 1.965 1.973 1.977 0.005 0.006 0.007 0.007 0.005 0.216 0.222 0.232 37 11.181 0.351 0.228 1.978 1.979 1.974 1.978 1.976 0.005 0.005 0.007 0.005 0.005 0.228 0.229 0.233 38 11.184 0.370 0.217 1.974 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.228 39 11.180 0.350 0.228 1.978 1.979 1.974 1.978 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.228 0.233 40 11.184 0.370 0.217 1.974 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.228 41 11.171 0.338 0.234 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.229 0.232 42 11.191 0.375 0.215 1.974 1.979 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.229 43 11.188 0.367 0.220 1.974 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.225 0.237 44 11.176 0.332 0.239 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.228 45 11.188 0.367 0.220 1.974 1.980 1.975 1.978 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.225 0.237 46 11.175 0.331 0.240 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.232 0.228 47 11.198 0.382 0.213 1.974 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.227 0.225 0.237 48 11.172 0.340 0.233 1.977 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.232 0.228 0.227 61 11.168 0.329 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.228 0.232 62 11.167 0.322 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.230 0.233 63 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.233 64 11.164 0.319 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 65 11.168 0.329 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.228 0.232 66 11.167 0.322 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.230 0.233 67 11.173 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.230 0.227 68 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.231 69 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.228 70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.173 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.230 0.227 72 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 91 11.183 0.372 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 1.975 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 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 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 0.227 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 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 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 268 MB siesta: ============================== Begin CG move = 4 ============================== outcoor: Atomic coordinates (fractional): 0.48400061 0.43387877 0.38277915 2 1 O 0.48452261 0.91108417 0.37635014 2 2 O 0.98429094 0.17447961 0.37661695 2 3 O 0.98429455 0.65076722 0.37961118 2 4 O 0.64939159 0.16833775 0.37642845 2 5 O 0.65040357 0.64037930 0.38231064 2 6 O 0.81105437 0.43326893 0.38411888 2 7 O 0.81694769 0.91696809 0.37507913 2 8 O 0.15830737 0.43320945 0.38376304 2 9 O 0.15165290 0.91720755 0.37532466 2 10 O 0.31939092 0.16864973 0.37646301 2 11 O 0.31775333 0.64013218 0.38227259 2 12 O 0.64623421 0.31669358 0.36396385 3 13 Zn 0.65176403 0.83559262 0.36720892 3 14 Zn 0.98376239 0.31931568 0.36643422 3 15 Zn 0.98446803 0.84776828 0.36516504 3 16 Zn 0.32239797 0.31669259 0.36391454 3 17 Zn 0.31672507 0.83554333 0.36721904 3 18 Zn 0.48456811 0.07729388 0.36573018 3 19 Zn 0.48459449 0.59072462 0.36011277 3 20 Zn 0.15030459 0.08474422 0.36551530 3 21 Zn 0.15684480 0.59433545 0.36006328 3 22 Zn 0.81816294 0.08539805 0.36550729 3 23 Zn 0.81179286 0.59421905 0.36022782 3 24 Zn 0.65129236 0.33228151 0.32402678 2 25 O 0.65099529 0.82622403 0.32400643 2 26 O 0.98437277 0.33751390 0.32637625 2 27 O 0.98443258 0.82744748 0.32286864 2 28 O 0.31742354 0.33221168 0.32395544 2 29 O 0.31765780 0.82624233 0.32403959 2 30 O 0.48439889 0.08007352 0.32227192 2 31 O 0.48439614 0.58087019 0.32138419 2 32 O 0.14967255 0.08256763 0.32207712 2 33 O 0.15205247 0.58034680 0.32270283 2 34 O 0.81903739 0.08263252 0.32204337 2 35 O 0.81667255 0.58027698 0.32273862 2 36 O 0.81791025 0.41147412 0.30881780 3 37 Zn 0.81718172 0.91415391 0.30961061 3 38 Zn 0.15071154 0.41141367 0.30883897 3 39 Zn 0.15155353 0.91411103 0.30959516 3 40 Zn 0.48444975 0.41126708 0.30864795 3 41 Zn 0.48436134 0.91278900 0.30973450 3 42 Zn 0.65101414 0.16144539 0.30873949 3 43 Zn 0.65155028 0.66549478 0.30726583 3 44 Zn 0.31778265 0.16152068 0.30880835 3 45 Zn 0.31725993 0.66570481 0.30728972 3 46 Zn 0.98434244 0.16920306 0.30928814 3 47 Zn 0.98436000 0.66443148 0.30819660 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31954349 0.51439417 0.40688341 1 133 Al 0.64681098 0.51532571 0.40714099 1 134 Al 0.98521470 0.51707232 0.41001636 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 5 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 -11.2699 D Electric field for dipole correction = 0.000000 0.000000 0.003115 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118192.9662 -118189.8564 -118189.9173 0.6692 -3.4661 Dipole moment in unit cell = 0.0000 0.0000 85.4616 D Electric field for dipole correction = 0.000000 0.000000 -0.023622 Ry/Bohr/e siesta: 2 -120001.6727 -118145.3685 -118145.3763 32.7190 3.7845 Dipole moment in unit cell = 0.0000 0.0000 -10.2900 D Electric field for dipole correction = 0.000000 0.000000 0.002844 Ry/Bohr/e siesta: 3 -118192.1612 -118189.8845 -118190.0713 0.5902 -3.4749 Dipole moment in unit cell = 0.0000 0.0000 -6.6850 D Electric field for dipole correction = 0.000000 0.000000 0.001848 Ry/Bohr/e siesta: 4 -118190.3588 -118189.9059 -118189.9140 0.3773 -4.0448 Dipole moment in unit cell = 0.0000 0.0000 -5.5483 D Electric field for dipole correction = 0.000000 0.000000 0.001534 Ry/Bohr/e siesta: 5 -118189.9390 -118189.8816 -118189.9010 0.3449 -4.2983 Dipole moment in unit cell = 0.0000 0.0000 -2.5428 D Electric field for dipole correction = 0.000000 0.000000 0.000703 Ry/Bohr/e siesta: 6 -118189.3540 -118189.6971 -118189.7165 0.1642 -4.6040 Dipole moment in unit cell = 0.0000 0.0000 -2.8855 D Electric field for dipole correction = 0.000000 0.000000 0.000798 Ry/Bohr/e siesta: 7 -118189.2398 -118189.6988 -118189.7309 0.1814 -4.6321 Dipole moment in unit cell = 0.0000 0.0000 -3.2785 D Electric field for dipole correction = 0.000000 0.000000 0.000906 Ry/Bohr/e siesta: 8 -118189.0834 -118189.6559 -118189.6932 0.1867 -4.6531 Dipole moment in unit cell = 0.0000 0.0000 -5.1780 D Electric field for dipole correction = 0.000000 0.000000 0.001431 Ry/Bohr/e siesta: 9 -118189.0573 -118189.4309 -118189.4600 0.1308 -4.2610 Dipole moment in unit cell = 0.0000 0.0000 -5.4877 D Electric field for dipole correction = 0.000000 0.000000 0.001517 Ry/Bohr/e siesta: 10 -118188.9619 -118189.5018 -118189.5464 0.1216 -4.3236 Dipole moment in unit cell = 0.0000 0.0000 -5.5562 D Electric field for dipole correction = 0.000000 0.000000 0.001536 Ry/Bohr/e siesta: 11 -118188.9632 -118189.4995 -118189.5350 0.1229 -4.3151 Dipole moment in unit cell = 0.0000 0.0000 -6.6333 D Electric field for dipole correction = 0.000000 0.000000 0.001833 Ry/Bohr/e siesta: 12 -118189.0008 -118189.3753 -118189.4097 0.1216 -4.1796 Dipole moment in unit cell = 0.0000 0.0000 -6.8802 D Electric field for dipole correction = 0.000000 0.000000 0.001902 Ry/Bohr/e siesta: 13 -118189.0215 -118188.9777 -118188.9987 0.1347 -4.2685 Dipole moment in unit cell = 0.0000 0.0000 -5.7070 D Electric field for dipole correction = 0.000000 0.000000 0.001577 Ry/Bohr/e siesta: 14 -118188.9816 -118188.8563 -118188.8728 0.1252 -4.4954 Dipole moment in unit cell = 0.0000 0.0000 -5.4822 D Electric field for dipole correction = 0.000000 0.000000 0.001515 Ry/Bohr/e siesta: 15 -118188.9611 -118188.8419 -118188.8633 0.1111 -4.5193 Dipole moment in unit cell = 0.0000 0.0000 -5.3250 D Electric field for dipole correction = 0.000000 0.000000 0.001472 Ry/Bohr/e siesta: 16 -118188.9088 -118188.7787 -118188.7987 0.0602 -4.5022 Dipole moment in unit cell = 0.0000 0.0000 -5.4058 D Electric field for dipole correction = 0.000000 0.000000 0.001494 Ry/Bohr/e siesta: 17 -118188.9037 -118188.7503 -118188.7687 0.0381 -4.4803 Dipole moment in unit cell = 0.0000 0.0000 -5.3532 D Electric field for dipole correction = 0.000000 0.000000 0.001480 Ry/Bohr/e siesta: 18 -118188.9034 -118188.8094 -118188.8291 0.0590 -4.5139 Dipole moment in unit cell = 0.0000 0.0000 -5.2409 D Electric field for dipole correction = 0.000000 0.000000 0.001449 Ry/Bohr/e siesta: 19 -118188.8976 -118188.8296 -118188.8477 0.0611 -4.5292 Dipole moment in unit cell = 0.0000 0.0000 -5.0853 D Electric field for dipole correction = 0.000000 0.000000 0.001406 Ry/Bohr/e siesta: 20 -118188.8777 -118188.8173 -118188.8369 0.0308 -4.5042 Dipole moment in unit cell = 0.0000 0.0000 -5.0654 D Electric field for dipole correction = 0.000000 0.000000 0.001400 Ry/Bohr/e siesta: 21 -118188.8766 -118188.8195 -118188.8474 0.0292 -4.5054 Dipole moment in unit cell = 0.0000 0.0000 -4.8833 D Electric field for dipole correction = 0.000000 0.000000 0.001350 Ry/Bohr/e siesta: 22 -118188.8726 -118188.8786 -118188.9071 0.0145 -4.5210 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: 23 -118188.8727 -118188.8759 -118188.9045 0.0120 -4.5176 Dipole moment in unit cell = 0.0000 0.0000 -4.8925 D Electric field for dipole correction = 0.000000 0.000000 0.001352 Ry/Bohr/e siesta: 24 -118188.8746 -118188.8747 -118188.9035 0.0213 -4.5245 Dipole moment in unit cell = 0.0000 0.0000 -4.8902 D Electric field for dipole correction = 0.000000 0.000000 0.001352 Ry/Bohr/e siesta: 25 -118188.8749 -118188.8752 -118188.9021 0.0251 -4.5271 Dipole moment in unit cell = 0.0000 0.0000 -4.7265 D Electric field for dipole correction = 0.000000 0.000000 0.001306 Ry/Bohr/e siesta: 26 -118188.8656 -118188.9376 -118188.9641 0.0183 -4.5352 Dipole moment in unit cell = 0.0000 0.0000 -4.7342 D Electric field for dipole correction = 0.000000 0.000000 0.001309 Ry/Bohr/e siesta: 27 -118188.8670 -118188.9384 -118188.9721 0.0097 -4.5349 Dipole moment in unit cell = 0.0000 0.0000 -4.5104 D Electric field for dipole correction = 0.000000 0.000000 0.001247 Ry/Bohr/e siesta: 28 -118188.8623 -118188.9618 -118188.9941 0.0224 -4.5695 Dipole moment in unit cell = 0.0000 0.0000 -4.4367 D Electric field for dipole correction = 0.000000 0.000000 0.001226 Ry/Bohr/e siesta: 29 -118188.8618 -118188.9738 -118189.0091 0.0214 -4.5773 Dipole moment in unit cell = 0.0000 0.0000 -4.5285 D Electric field for dipole correction = 0.000000 0.000000 0.001252 Ry/Bohr/e siesta: 30 -118188.8686 -118188.9720 -118189.0081 0.0230 -4.5799 Dipole moment in unit cell = 0.0000 0.0000 -4.3946 D Electric field for dipole correction = 0.000000 0.000000 0.001215 Ry/Bohr/e siesta: 31 -118188.8622 -118188.9906 -118189.0197 0.0144 -4.5848 Dipole moment in unit cell = 0.0000 0.0000 -4.4269 D Electric field for dipole correction = 0.000000 0.000000 0.001224 Ry/Bohr/e siesta: 32 -118188.8666 -118188.9993 -118189.0347 0.0210 -4.5912 Dipole moment in unit cell = 0.0000 0.0000 -4.3177 D Electric field for dipole correction = 0.000000 0.000000 0.001193 Ry/Bohr/e siesta: 33 -118188.8625 -118188.9942 -118189.0244 0.0044 -4.6030 Dipole moment in unit cell = 0.0000 0.0000 -4.3768 D Electric field for dipole correction = 0.000000 0.000000 0.001210 Ry/Bohr/e siesta: 34 -118188.8632 -118188.9821 -118189.0162 0.0061 -4.5958 Dipole moment in unit cell = 0.0000 0.0000 -4.3192 D Electric field for dipole correction = 0.000000 0.000000 0.001194 Ry/Bohr/e siesta: 35 -118188.8626 -118188.9790 -118189.0122 0.0034 -4.6044 Dipole moment in unit cell = 0.0000 0.0000 -4.2781 D Electric field for dipole correction = 0.000000 0.000000 0.001182 Ry/Bohr/e siesta: 36 -118188.8640 -118188.9385 -118188.9724 0.0053 -4.6175 Dipole moment in unit cell = 0.0000 0.0000 -4.2812 D Electric field for dipole correction = 0.000000 0.000000 0.001183 Ry/Bohr/e siesta: 37 -118188.8625 -118188.9370 -118188.9698 0.0026 -4.6146 Dipole moment in unit cell = 0.0000 0.0000 -4.2802 D Electric field for dipole correction = 0.000000 0.000000 0.001183 Ry/Bohr/e siesta: 38 -118188.8621 -118188.9394 -118188.9735 0.0046 -4.6138 Dipole moment in unit cell = 0.0000 0.0000 -4.2416 D Electric field for dipole correction = 0.000000 0.000000 0.001172 Ry/Bohr/e siesta: 39 -118188.8629 -118188.9038 -118188.9383 0.0023 -4.6201 Dipole moment in unit cell = 0.0000 0.0000 -4.2536 D Electric field for dipole correction = 0.000000 0.000000 0.001176 Ry/Bohr/e siesta: 40 -118188.8624 -118188.9059 -118188.9397 0.0014 -4.6169 Dipole moment in unit cell = 0.0000 0.0000 -4.1864 D Electric field for dipole correction = 0.000000 0.000000 0.001157 Ry/Bohr/e siesta: 41 -118188.8614 -118188.8919 -118188.9261 0.0038 -4.6254 Dipole moment in unit cell = 0.0000 0.0000 -4.2398 D Electric field for dipole correction = 0.000000 0.000000 0.001172 Ry/Bohr/e siesta: 42 -118188.8620 -118188.8821 -118188.9177 0.0013 -4.6176 Dipole moment in unit cell = 0.0000 0.0000 -4.2497 D Electric field for dipole correction = 0.000000 0.000000 0.001175 Ry/Bohr/e siesta: 43 -118188.8621 -118188.8817 -118188.9164 0.0012 -4.6163 Dipole moment in unit cell = 0.0000 0.0000 -4.2122 D Electric field for dipole correction = 0.000000 0.000000 0.001164 Ry/Bohr/e siesta: 44 -118188.8618 -118188.8759 -118188.9104 0.0008 -4.6223 Dipole moment in unit cell = 0.0000 0.0000 -4.2376 D Electric field for dipole correction = 0.000000 0.000000 0.001171 Ry/Bohr/e siesta: 45 -118188.8622 -118188.8673 -118188.9023 0.0009 -4.6185 Dipole moment in unit cell = 0.0000 0.0000 -4.2420 D Electric field for dipole correction = 0.000000 0.000000 0.001173 Ry/Bohr/e siesta: 46 -118188.8622 -118188.8665 -118188.9011 0.0008 -4.6178 Dipole moment in unit cell = 0.0000 0.0000 -4.2362 D Electric field for dipole correction = 0.000000 0.000000 0.001171 Ry/Bohr/e siesta: 47 -118188.8621 -118188.8634 -118188.8979 0.0007 -4.6187 Dipole moment in unit cell = 0.0000 0.0000 -4.2414 D Electric field for dipole correction = 0.000000 0.000000 0.001172 Ry/Bohr/e siesta: 48 -118188.8621 -118188.8626 -118188.8973 0.0005 -4.6180 Dipole moment in unit cell = 0.0000 0.0000 -4.2559 D Electric field for dipole correction = 0.000000 0.000000 0.001176 Ry/Bohr/e siesta: E_KS(eV) = -118188.8624 siesta: Atomic forces (eV/Ang): 1 0.013883 0.268763 1.142442 2 -0.064278 -0.132691 0.270856 3 0.030229 -4.780099 1.378652 4 0.024600 -0.891931 1.094083 5 0.002900 -2.190597 0.807335 6 -0.395980 0.423536 0.632740 7 -0.190296 0.573474 1.220027 8 -0.199486 0.158702 0.348620 9 0.220764 0.529351 1.264590 10 0.228803 0.069810 0.375369 11 -0.019001 -2.304057 0.792385 12 0.449696 0.426660 0.627027 13 0.144933 2.407727 0.125552 14 -0.075894 -0.055761 0.138276 15 0.044727 4.656173 -0.508646 16 0.002594 -1.087755 0.260720 17 -0.171399 2.431130 0.077903 18 0.121888 -0.012429 0.167772 19 -0.061024 0.295788 0.293520 20 -0.060335 0.041424 0.718317 21 0.150757 0.212561 0.340325 22 -0.793769 0.180681 2.131206 23 -0.071505 0.113474 0.324250 24 0.758298 0.156411 2.057528 25 -0.074178 0.206407 -0.635590 26 0.043171 -0.179455 -0.013100 27 -0.012185 0.206153 -1.041809 28 -0.001324 -0.063486 0.000230 29 0.087323 0.221310 -0.621514 30 -0.040150 -0.161487 -0.002433 31 0.005220 0.149798 -0.002115 32 -0.004941 -0.075983 -0.786179 33 -0.030581 0.100853 0.017904 34 -0.003081 -0.177313 -2.418393 35 0.029289 0.105927 0.027557 36 0.001015 -0.161375 -2.284103 37 0.095098 0.035409 0.029324 38 -0.005449 -0.191980 -0.009514 39 -0.077285 0.048555 0.021814 40 0.005913 -0.180326 -0.019086 41 -0.015500 -0.017466 -0.116859 42 0.001085 -0.229973 -0.028268 43 -0.028640 0.155280 -0.099529 44 0.016484 0.232824 -0.200984 45 0.014972 0.127519 -0.148144 46 -0.009578 0.220295 -0.206613 47 0.014167 0.092479 -0.173443 48 -0.007462 0.019497 -0.374994 49 0.021893 0.039331 0.466567 50 -0.045342 -0.107224 0.324199 51 -0.028301 0.037745 0.471324 52 0.043956 -0.103346 0.325893 53 0.006161 0.048112 0.306797 54 0.002296 -0.137217 0.398219 55 -0.011126 0.175372 0.515082 56 0.004548 -0.118119 0.242293 57 -0.005392 0.273750 0.570326 58 -0.005571 -0.181521 0.441138 59 0.009741 0.171215 0.517247 60 -0.002384 -0.117871 0.209223 61 0.001472 -0.007363 0.071787 62 0.034883 0.064468 -0.190955 63 -0.000279 0.008196 0.036542 64 -0.001428 0.025969 -0.194424 65 0.007563 -0.007281 0.073682 66 -0.026126 0.063752 -0.185938 67 0.010538 -0.228702 -0.270897 68 -0.016101 0.172373 -0.176271 69 0.007663 -0.230746 -0.324097 70 0.001690 0.138953 -0.109636 71 -0.014536 -0.225748 -0.276857 72 0.017121 0.182703 -0.177213 73 0.002418 0.013538 -0.020768 74 -0.007123 -0.009529 0.089597 75 0.002693 0.010139 -0.017028 76 0.004676 -0.003072 0.099220 77 -0.000689 0.012549 -0.022799 78 0.007368 -0.011188 0.083259 79 -0.001118 0.048561 0.095731 80 0.003336 -0.042904 0.050443 81 -0.000516 0.050158 0.089798 82 -0.000310 -0.037916 0.043658 83 0.004290 0.046873 0.100188 84 -0.001499 -0.045378 0.057060 85 0.000916 -0.003502 0.076994 86 0.001912 0.076243 0.037548 87 -0.002972 0.001013 0.083990 88 -0.005949 0.074600 0.032861 89 -0.000071 -0.006385 0.082878 90 0.001065 0.074744 0.033437 91 -0.000057 -0.029164 -0.156970 92 -0.002471 -0.003673 -0.118305 93 0.002121 -0.030687 -0.163348 94 0.003388 -0.005014 -0.118314 95 -0.002999 -0.033247 -0.163961 96 -0.001451 0.001959 -0.117490 97 0.000575 0.032609 0.160857 98 0.001526 0.011421 0.177394 99 -0.000338 0.033444 0.161016 100 0.000011 0.011855 0.177231 101 0.000301 0.032330 0.161751 102 0.000113 0.011503 0.178294 103 0.001710 -0.014923 0.037308 104 0.001620 -0.024040 0.017841 105 -0.000922 -0.014757 0.036535 106 -0.000684 -0.023583 0.015821 107 -0.000385 -0.013827 0.036308 108 0.000217 -0.022892 0.018997 109 -0.000289 -0.171337 -0.167063 110 -0.000068 -0.164083 -0.181126 111 -0.000185 -0.170306 -0.167211 112 -0.000281 -0.163931 -0.180279 113 -0.000593 -0.169649 -0.168092 114 -0.000580 -0.164530 -0.180823 115 -0.000171 0.058267 -0.207875 116 -0.000963 0.078772 -0.203593 117 -0.000102 0.057939 -0.207108 118 -0.000686 0.077106 -0.204994 119 -0.000036 0.055728 -0.208697 120 -0.000210 0.078348 -0.203514 121 -0.000048 0.070092 -0.343760 122 -0.000144 0.062685 -0.338997 123 -0.000104 0.070966 -0.338279 124 0.000205 0.063652 -0.335690 125 0.000053 0.069396 -0.351811 126 0.000148 0.061453 -0.350379 127 -0.000017 -0.029227 -0.203765 128 0.000027 -0.030568 -0.205940 129 0.000021 -0.030084 -0.208719 130 -0.000042 -0.031021 -0.208126 131 0.000011 -0.028133 -0.195481 132 -0.000049 -0.028958 -0.194320 133 -0.103154 -0.512033 -2.008162 134 0.107591 -0.529300 -1.989319 135 -0.019623 0.663388 -2.694448 ---------------------------------------- Tot 0.098837 1.323094 -0.851496 ---------------------------------------- Max 4.780099 Res 0.560320 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.780099 constrained Stress-tensor-Voigt (kbar): -16.16 -20.88 -12.61 0.02 0.80 -0.03 (Free)E + p*V (eV/cell) -118134.1413 Target enthalpy (eV/cell) -118188.8969 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.431 1.070 0.011 0.216 0.380 0.244 0.057 0.040 0.067 0.077 0.052 0.072 0.074 0.072 134 2.436 1.084 0.011 0.215 0.383 0.243 0.056 0.039 0.064 0.076 0.052 0.071 0.072 0.071 135 2.584 1.341 0.004 0.212 0.400 0.235 0.040 0.030 0.045 0.058 0.050 0.055 0.059 0.055 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.675 1.847 -0.028 1.765 1.687 1.627 -0.100 -0.078 -0.070 0.006 0.005 0.004 0.004 0.006 2 6.794 1.842 -0.031 1.678 1.932 1.647 -0.083 -0.148 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.803 1.833 -0.026 1.635 1.923 1.689 -0.051 -0.141 -0.092 0.006 0.007 0.005 0.007 0.008 4 6.697 1.838 -0.021 1.738 1.659 1.702 -0.092 -0.072 -0.080 0.006 0.006 0.004 0.004 0.005 5 6.794 1.844 -0.031 1.647 1.919 1.676 -0.062 -0.142 -0.089 0.006 0.007 0.005 0.007 0.008 6 6.767 1.830 -0.030 1.799 1.683 1.741 -0.114 -0.081 -0.091 0.008 0.008 0.006 0.003 0.006 7 6.645 1.849 -0.023 1.760 1.669 1.597 -0.094 -0.073 -0.062 0.005 0.004 0.004 0.004 0.005 8 6.793 1.841 -0.031 1.688 1.922 1.647 -0.085 -0.146 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.649 1.848 -0.023 1.761 1.672 1.600 -0.094 -0.073 -0.063 0.006 0.004 0.004 0.004 0.005 10 6.794 1.841 -0.031 1.686 1.922 1.647 -0.084 -0.146 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.792 1.844 -0.030 1.646 1.918 1.676 -0.062 -0.142 -0.089 0.006 0.007 0.005 0.007 0.008 12 6.766 1.829 -0.029 1.798 1.683 1.741 -0.114 -0.081 -0.091 0.008 0.008 0.006 0.003 0.006 25 6.822 1.858 -0.045 1.797 1.731 1.761 -0.112 -0.099 -0.104 0.007 0.008 0.006 0.008 0.006 26 6.799 1.857 -0.040 1.745 1.749 1.762 -0.099 -0.105 -0.103 0.006 0.007 0.006 0.008 0.006 27 6.812 1.857 -0.043 1.796 1.718 1.762 -0.110 -0.098 -0.104 0.006 0.008 0.006 0.007 0.006 28 6.815 1.858 -0.043 1.751 1.767 1.765 -0.101 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.823 1.858 -0.045 1.796 1.733 1.761 -0.112 -0.100 -0.104 0.007 0.008 0.006 0.008 0.006 30 6.799 1.857 -0.040 1.746 1.749 1.763 -0.099 -0.105 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.818 1.858 -0.044 1.752 1.785 1.746 -0.102 -0.113 -0.099 0.007 0.008 0.006 0.008 0.007 32 6.838 1.858 -0.047 1.791 1.727 1.788 -0.111 -0.093 -0.112 0.007 0.008 0.006 0.008 0.007 33 6.816 1.858 -0.043 1.749 1.785 1.748 -0.102 -0.112 -0.100 0.006 0.008 0.005 0.008 0.006 34 6.848 1.857 -0.048 1.798 1.729 1.791 -0.114 -0.089 -0.114 0.007 0.008 0.007 0.009 0.007 35 6.817 1.858 -0.043 1.749 1.785 1.748 -0.102 -0.112 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.846 1.857 -0.048 1.797 1.729 1.791 -0.114 -0.090 -0.113 0.007 0.008 0.007 0.008 0.007 49 6.827 1.854 -0.043 1.777 1.748 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.823 1.854 -0.042 1.768 1.759 1.763 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.827 1.854 -0.043 1.776 1.748 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.823 1.854 -0.042 1.768 1.759 1.763 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.831 1.854 -0.043 1.777 1.753 1.773 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.821 1.854 -0.042 1.767 1.758 1.762 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.820 1.855 -0.042 1.758 1.763 1.766 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.832 1.855 -0.044 1.775 1.758 1.771 -0.107 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.815 1.855 -0.041 1.755 1.758 1.766 -0.102 -0.107 -0.103 0.006 0.007 0.006 0.008 0.007 58 6.825 1.855 -0.042 1.771 1.758 1.765 -0.106 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.819 1.855 -0.042 1.758 1.763 1.765 -0.102 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.775 1.757 1.771 -0.107 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 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 11.206 0.342 0.275 1.978 1.969 1.968 1.982 1.961 0.007 0.009 0.008 0.006 0.005 0.243 0.245 0.208 14 11.189 0.372 0.228 1.962 1.984 1.972 1.978 1.972 0.007 0.004 0.008 0.007 0.007 0.199 0.237 0.251 15 11.190 0.318 0.287 1.976 1.968 1.967 1.982 1.956 0.007 0.009 0.008 0.006 0.005 0.242 0.249 0.210 16 11.182 0.361 0.237 1.965 1.983 1.971 1.973 1.968 0.007 0.004 0.008 0.008 0.007 0.207 0.237 0.246 17 11.204 0.339 0.277 1.978 1.969 1.968 1.982 1.961 0.007 0.009 0.008 0.006 0.005 0.243 0.245 0.208 18 11.190 0.374 0.227 1.962 1.984 1.973 1.979 1.973 0.006 0.004 0.008 0.007 0.007 0.199 0.237 0.251 19 11.165 0.334 0.234 1.963 1.979 1.974 1.980 1.972 0.007 0.006 0.008 0.005 0.007 0.235 0.232 0.228 20 11.142 0.306 0.290 1.978 1.978 1.960 1.974 1.979 0.003 0.007 0.007 0.008 0.005 0.212 0.214 0.220 21 11.168 0.334 0.234 1.964 1.980 1.974 1.979 1.972 0.007 0.006 0.008 0.005 0.007 0.235 0.233 0.229 22 11.136 0.295 0.295 1.977 1.978 1.956 1.973 1.977 0.004 0.007 0.007 0.008 0.005 0.211 0.215 0.228 23 11.167 0.333 0.234 1.964 1.980 1.974 1.979 1.972 0.007 0.005 0.008 0.005 0.007 0.235 0.233 0.230 24 11.138 0.298 0.292 1.977 1.978 1.957 1.973 1.977 0.004 0.007 0.007 0.008 0.005 0.211 0.216 0.228 37 11.181 0.352 0.228 1.978 1.979 1.973 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.225 0.229 0.233 38 11.190 0.377 0.213 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.227 39 11.180 0.351 0.228 1.978 1.979 1.973 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.225 0.229 0.233 40 11.191 0.377 0.213 1.976 1.980 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.227 41 11.174 0.341 0.233 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.225 0.230 0.232 42 11.196 0.381 0.212 1.976 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.229 43 11.194 0.371 0.219 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.223 0.227 0.239 44 11.179 0.331 0.242 1.978 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.235 0.234 0.225 45 11.193 0.371 0.219 1.975 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.223 0.227 0.239 46 11.178 0.330 0.242 1.978 1.979 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.235 0.234 0.225 47 11.203 0.385 0.212 1.974 1.980 1.976 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.224 0.227 0.240 48 11.174 0.337 0.236 1.978 1.979 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.005 0.233 0.230 0.224 61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 62 11.168 0.322 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.232 63 11.169 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.165 0.318 0.244 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.232 65 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 66 11.168 0.322 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.231 0.232 67 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.175 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.230 0.231 69 11.178 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.233 0.226 70 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.229 0.231 71 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 72 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.230 0.231 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 275 MB siesta: ============================== Begin CG move = 5 ============================== outcoor: Atomic coordinates (fractional): 0.48403070 0.43232754 0.38229817 2 1 O 0.48448770 0.91126271 0.37633139 2 2 O 0.98430360 0.17388722 0.37656438 2 3 O 0.98430360 0.65311241 0.37905608 2 4 O 0.64935935 0.16781649 0.37638569 2 5 O 0.65032824 0.64289806 0.38185987 2 6 O 0.81094231 0.43189487 0.38358982 2 7 O 0.81694466 0.91721812 0.37505781 2 8 O 0.15825777 0.43180692 0.38322119 2 9 O 0.15167203 0.91740985 0.37530279 2 10 O 0.31941231 0.16806696 0.37641854 2 11 O 0.31789026 0.64265304 0.38182365 2 12 O 0.64685447 0.31824612 0.36418358 3 13 Zn 0.65176671 0.83481227 0.36726145 3 14 Zn 0.98379558 0.32176532 0.36686598 3 15 Zn 0.98446312 0.84642280 0.36523613 3 16 Zn 0.32182669 0.31821463 0.36412636 3 17 Zn 0.31674280 0.83476608 0.36727425 3 18 Zn 0.48453571 0.07745073 0.36575044 3 19 Zn 0.48456175 0.59034170 0.36032197 3 20 Zn 0.15033836 0.08498605 0.36554040 3 21 Zn 0.15585151 0.59343073 0.36052052 3 22 Zn 0.81817143 0.08555660 0.36552948 3 23 Zn 0.81277408 0.59328667 0.36068055 3 24 Zn 0.65121472 0.33201376 0.32393050 2 25 O 0.65101405 0.82639941 0.32396482 2 26 O 0.98435804 0.33728325 0.32625734 2 27 O 0.98442683 0.82770266 0.32281887 2 28 O 0.31751519 0.33193198 0.32385414 2 29 O 0.31764534 0.82643794 0.32399840 2 30 O 0.48439643 0.08006273 0.32228535 2 31 O 0.48439277 0.58086755 0.32130789 2 32 O 0.14967178 0.08254397 0.32208916 2 33 O 0.15208878 0.58037303 0.32257735 2 34 O 0.81904892 0.08261862 0.32205709 2 35 O 0.81663245 0.58031852 0.32262375 2 36 O 0.81794642 0.41154469 0.30889042 3 37 Zn 0.81714256 0.91402518 0.30961408 3 38 Zn 0.15068635 0.41148202 0.30890688 3 39 Zn 0.15158872 0.91398694 0.30959651 3 40 Zn 0.48444552 0.41130932 0.30869986 3 41 Zn 0.48436531 0.91265645 0.30973228 3 42 Zn 0.65100397 0.16163073 0.30874681 3 43 Zn 0.65158349 0.66538052 0.30730733 3 44 Zn 0.31778219 0.16168062 0.30880315 3 45 Zn 0.31722484 0.66558141 0.30733268 3 46 Zn 0.98435309 0.16942681 0.30929019 3 47 Zn 0.98435520 0.66427083 0.30825110 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31930824 0.51346616 0.40745198 1 133 Al 0.64697846 0.51444042 0.40772094 1 134 Al 0.98526043 0.51608020 0.41023846 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -0.9123 D Electric field for dipole correction = 0.000000 0.000000 0.000252 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118190.9298 -118188.2036 -118188.2382 0.6354 -4.4938 Dipole moment in unit cell = 0.0000 0.0000 -162.1554 D Electric field for dipole correction = 0.000000 0.000000 0.044820 Ry/Bohr/e siesta: 2 -124591.5845 -118094.2469 -118094.2894 45.0784 -3.1787 Dipole moment in unit cell = 0.0000 0.0000 -2.5301 D Electric field for dipole correction = 0.000000 0.000000 0.000699 Ry/Bohr/e siesta: 3 -118189.6991 -118188.2092 -118188.2328 0.6146 -4.5444 Dipole moment in unit cell = 0.0000 0.0000 -2.9857 D Electric field for dipole correction = 0.000000 0.000000 0.000825 Ry/Bohr/e siesta: 4 -118189.4141 -118188.2133 -118188.2987 0.3984 -4.5413 Dipole moment in unit cell = 0.0000 0.0000 -3.2487 D Electric field for dipole correction = 0.000000 0.000000 0.000898 Ry/Bohr/e siesta: 5 -118189.2784 -118188.2270 -118188.3162 0.2662 -4.5650 Dipole moment in unit cell = 0.0000 0.0000 -3.5535 D Electric field for dipole correction = 0.000000 0.000000 0.000982 Ry/Bohr/e siesta: 6 -118189.1159 -118188.2488 -118188.3094 0.2471 -4.6113 Dipole moment in unit cell = 0.0000 0.0000 -4.7916 D Electric field for dipole correction = 0.000000 0.000000 0.001324 Ry/Bohr/e siesta: 7 -118188.9905 -118188.3053 -118188.3650 0.0612 -4.6848 Dipole moment in unit cell = 0.0000 0.0000 -4.4531 D Electric field for dipole correction = 0.000000 0.000000 0.001231 Ry/Bohr/e siesta: 8 -118188.9268 -118188.3009 -118188.3192 0.0377 -4.6718 Dipole moment in unit cell = 0.0000 0.0000 -4.3256 D Electric field for dipole correction = 0.000000 0.000000 0.001196 Ry/Bohr/e siesta: 9 -118188.9210 -118188.2995 -118188.3345 0.1022 -4.6735 Dipole moment in unit cell = 0.0000 0.0000 -4.3594 D Electric field for dipole correction = 0.000000 0.000000 0.001205 Ry/Bohr/e siesta: 10 -118188.9206 -118188.3008 -118188.3415 0.0834 -4.6737 Dipole moment in unit cell = 0.0000 0.0000 -4.4505 D Electric field for dipole correction = 0.000000 0.000000 0.001230 Ry/Bohr/e siesta: 11 -118188.9346 -118188.3461 -118188.3857 0.0636 -4.6806 Dipole moment in unit cell = 0.0000 0.0000 -4.3314 D Electric field for dipole correction = 0.000000 0.000000 0.001197 Ry/Bohr/e siesta: 12 -118188.9164 -118188.3664 -118188.3964 0.0396 -4.6787 Dipole moment in unit cell = 0.0000 0.0000 -4.4769 D Electric field for dipole correction = 0.000000 0.000000 0.001237 Ry/Bohr/e siesta: 13 -118188.9086 -118188.4600 -118188.4987 0.0403 -4.6476 Dipole moment in unit cell = 0.0000 0.0000 -4.5929 D Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e siesta: 14 -118188.9058 -118188.5789 -118188.6171 0.0348 -4.6058 Dipole moment in unit cell = 0.0000 0.0000 -4.5354 D Electric field for dipole correction = 0.000000 0.000000 0.001254 Ry/Bohr/e siesta: 15 -118188.9047 -118188.5935 -118188.6374 0.0352 -4.6150 Dipole moment in unit cell = 0.0000 0.0000 -4.1751 D Electric field for dipole correction = 0.000000 0.000000 0.001154 Ry/Bohr/e siesta: 16 -118188.9014 -118188.7523 -118188.7953 0.0115 -4.6711 Dipole moment in unit cell = 0.0000 0.0000 -4.1950 D Electric field for dipole correction = 0.000000 0.000000 0.001160 Ry/Bohr/e siesta: 17 -118188.9020 -118188.7777 -118188.8222 0.0069 -4.6641 Dipole moment in unit cell = 0.0000 0.0000 -4.1547 D Electric field for dipole correction = 0.000000 0.000000 0.001148 Ry/Bohr/e siesta: 18 -118188.9043 -118188.8265 -118188.8712 0.0466 -4.6751 Dipole moment in unit cell = 0.0000 0.0000 -4.2475 D Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e siesta: 19 -118188.8981 -118188.8525 -118188.8947 0.0121 -4.6460 Dipole moment in unit cell = 0.0000 0.0000 -4.2336 D Electric field for dipole correction = 0.000000 0.000000 0.001170 Ry/Bohr/e siesta: 20 -118188.8987 -118188.8570 -118188.9005 0.0086 -4.6532 Dipole moment in unit cell = 0.0000 0.0000 -4.2265 D Electric field for dipole correction = 0.000000 0.000000 0.001168 Ry/Bohr/e siesta: 21 -118188.8979 -118188.8727 -118188.9154 0.0082 -4.6542 Dipole moment in unit cell = 0.0000 0.0000 -4.2726 D Electric field for dipole correction = 0.000000 0.000000 0.001181 Ry/Bohr/e siesta: 22 -118188.8977 -118188.8830 -118188.9261 0.0058 -4.6476 Dipole moment in unit cell = 0.0000 0.0000 -4.2733 D Electric field for dipole correction = 0.000000 0.000000 0.001181 Ry/Bohr/e siesta: 23 -118188.8980 -118188.8831 -118188.9261 0.0059 -4.6493 Dipole moment in unit cell = 0.0000 0.0000 -4.2335 D Electric field for dipole correction = 0.000000 0.000000 0.001170 Ry/Bohr/e siesta: 24 -118188.8970 -118188.8913 -118188.9338 0.0031 -4.6584 Dipole moment in unit cell = 0.0000 0.0000 -4.2313 D Electric field for dipole correction = 0.000000 0.000000 0.001170 Ry/Bohr/e siesta: 25 -118188.8971 -118188.8914 -118188.9349 0.0023 -4.6593 Dipole moment in unit cell = 0.0000 0.0000 -4.2382 D Electric field for dipole correction = 0.000000 0.000000 0.001171 Ry/Bohr/e siesta: 26 -118188.8970 -118188.8909 -118188.9343 0.0028 -4.6585 Dipole moment in unit cell = 0.0000 0.0000 -4.2541 D Electric field for dipole correction = 0.000000 0.000000 0.001176 Ry/Bohr/e siesta: 27 -118188.8971 -118188.8897 -118188.9331 0.0017 -4.6573 Dipole moment in unit cell = 0.0000 0.0000 -4.2563 D Electric field for dipole correction = 0.000000 0.000000 0.001176 Ry/Bohr/e siesta: 28 -118188.8971 -118188.8911 -118188.9342 0.0013 -4.6567 Dipole moment in unit cell = 0.0000 0.0000 -4.2533 D Electric field for dipole correction = 0.000000 0.000000 0.001176 Ry/Bohr/e siesta: 29 -118188.8968 -118188.8989 -118188.9420 0.0010 -4.6568 Dipole moment in unit cell = 0.0000 0.0000 -4.2512 D Electric field for dipole correction = 0.000000 0.000000 0.001175 Ry/Bohr/e siesta: 30 -118188.8967 -118188.8986 -118188.9421 0.0009 -4.6572 Dipole moment in unit cell = 0.0000 0.0000 -4.2485 D Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e siesta: 31 -118188.8967 -118188.9002 -118188.9437 0.0008 -4.6573 Dipole moment in unit cell = 0.0000 0.0000 -4.2471 D Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e siesta: 32 -118188.8967 -118188.9011 -118188.9446 0.0007 -4.6574 Dipole moment in unit cell = 0.0000 0.0000 -4.2492 D Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e siesta: 33 -118188.8967 -118188.9012 -118188.9447 0.0006 -4.6569 Dipole moment in unit cell = 0.0000 0.0000 -4.2481 D Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e siesta: 34 -118188.8968 -118188.8999 -118188.9434 0.0005 -4.6570 Dipole moment in unit cell = 0.0000 0.0000 -4.2480 D Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e siesta: 35 -118188.8968 -118188.8982 -118188.9417 0.0004 -4.6566 Dipole moment in unit cell = 0.0000 0.0000 -4.2475 D Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e siesta: E_KS(eV) = -118188.8978 siesta: Atomic forces (eV/Ang): 1 0.003196 0.327322 1.169799 2 -0.052010 -0.120591 0.250155 3 0.023887 -3.887669 1.060461 4 0.019845 -0.922699 1.161946 5 -0.005887 -1.789084 0.664176 6 -0.366802 -0.016417 0.992519 7 -0.200127 0.565872 1.243772 8 -0.172882 0.131804 0.320183 9 0.227504 0.539126 1.242192 10 0.196264 0.056549 0.345483 11 -0.008499 -1.881179 0.647384 12 0.407728 -0.009434 0.990290 13 0.175097 1.968627 0.112630 14 -0.069652 -0.095569 0.117947 15 0.046244 3.538262 -0.327237 16 0.002264 -0.877668 0.235421 17 -0.190046 1.981756 0.058691 18 0.110257 -0.064766 0.140225 19 -0.052378 0.258564 0.243836 20 -0.052764 0.000518 0.517187 21 0.129154 0.191407 0.277686 22 -0.796954 0.117545 1.548171 23 -0.057627 0.099282 0.263564 24 0.766131 0.069797 1.541324 25 -0.061814 0.176277 -0.480075 26 0.036342 -0.163989 0.033047 27 -0.010437 0.160811 -0.779203 28 -0.000808 -0.066540 0.045100 29 0.072835 0.189667 -0.466419 30 -0.035192 -0.149953 0.042115 31 0.004386 0.121747 0.002413 32 -0.004126 -0.054334 -0.623345 33 -0.026081 0.079503 0.019925 34 0.016805 -0.121774 -1.884792 35 0.024336 0.083002 0.026810 36 -0.017278 -0.112358 -1.784146 37 0.082344 0.032658 -0.005603 38 -0.000944 -0.155666 -0.018431 39 -0.065588 0.041658 -0.015601 40 0.001352 -0.145629 -0.025783 41 -0.013459 -0.010880 -0.115250 42 0.000274 -0.178990 -0.033558 43 -0.025395 0.128651 -0.087976 44 0.015763 0.191343 -0.189702 45 0.013079 0.109297 -0.131915 46 -0.013765 0.178518 -0.200153 47 0.008862 0.087702 -0.147249 48 -0.004818 0.007069 -0.334616 49 0.020462 0.031269 0.449323 50 -0.046044 -0.101729 0.322801 51 -0.026666 0.029075 0.452309 52 0.044662 -0.097421 0.324007 53 0.005977 0.040873 0.288342 54 0.002321 -0.130971 0.397071 55 -0.012350 0.156594 0.505765 56 0.003296 -0.097456 0.230950 57 -0.004941 0.254928 0.559464 58 -0.005712 -0.159918 0.428429 59 0.010632 0.152431 0.505633 60 -0.000968 -0.097079 0.197944 61 0.002118 -0.000483 0.081385 62 0.036360 0.055496 -0.162253 63 0.000556 0.015103 0.044639 64 -0.001617 0.018768 -0.167507 65 0.006076 -0.000650 0.082501 66 -0.027439 0.055199 -0.156987 67 0.008381 -0.206935 -0.246175 68 -0.016753 0.152588 -0.167788 69 0.007372 -0.208931 -0.298374 70 0.001466 0.118357 -0.100030 71 -0.012077 -0.204642 -0.251627 72 0.018003 0.163377 -0.168927 73 0.002314 0.010586 -0.025948 74 -0.007412 -0.005834 0.073187 75 0.002580 0.007176 -0.021792 76 0.004689 0.000341 0.083564 77 -0.000429 0.009667 -0.027771 78 0.007646 -0.007521 0.066850 79 -0.000764 0.042824 0.080885 80 0.003533 -0.037629 0.044730 81 -0.000465 0.044496 0.074054 82 -0.000248 -0.032440 0.037350 83 0.003908 0.041251 0.085076 84 -0.001775 -0.040140 0.051340 85 0.000837 0.003663 0.082107 86 0.001883 0.069380 0.046538 87 -0.003069 0.007984 0.088734 88 -0.006239 0.067653 0.041575 89 0.000113 0.000633 0.087836 90 0.001377 0.067805 0.042113 91 -0.000362 -0.028603 -0.146782 92 -0.002719 -0.004632 -0.115477 93 0.002336 -0.030159 -0.153103 94 0.003598 -0.005906 -0.115427 95 -0.002906 -0.032834 -0.154173 96 -0.001429 0.001030 -0.114794 97 0.000626 0.030651 0.159048 98 0.001578 0.013534 0.173650 99 -0.000328 0.031420 0.159084 100 0.000042 0.013942 0.173294 101 0.000277 0.030346 0.159880 102 0.000027 0.013547 0.174506 103 0.001692 -0.015071 0.032595 104 0.001568 -0.023090 0.017032 105 -0.000911 -0.014862 0.031925 106 -0.000687 -0.022652 0.015154 107 -0.000334 -0.013970 0.031620 108 0.000273 -0.021939 0.018219 109 -0.000271 -0.170984 -0.167181 110 -0.000046 -0.165350 -0.179188 111 -0.000238 -0.169983 -0.167321 112 -0.000352 -0.165198 -0.178290 113 -0.000556 -0.169334 -0.168181 114 -0.000525 -0.165806 -0.178831 115 -0.000177 0.060525 -0.206664 116 -0.000976 0.076677 -0.203517 117 -0.000058 0.060197 -0.205943 118 -0.000635 0.075042 -0.204974 119 -0.000069 0.057996 -0.207553 120 -0.000256 0.076289 -0.203506 121 -0.000064 0.069563 -0.342497 122 -0.000161 0.063834 -0.338070 123 -0.000112 0.070433 -0.337048 124 0.000201 0.064797 -0.334785 125 0.000058 0.068883 -0.350584 126 0.000199 0.062583 -0.349471 127 -0.000017 -0.029529 -0.205206 128 0.000026 -0.030707 -0.207423 129 0.000020 -0.030390 -0.210161 130 -0.000045 -0.031160 -0.209610 131 0.000012 -0.028437 -0.196922 132 -0.000045 -0.029098 -0.195803 133 0.029493 -0.100297 -2.242991 134 -0.038983 -0.132422 -2.228624 135 -0.004581 0.717668 -2.412666 ---------------------------------------- Tot 0.084393 0.823422 -0.362032 ---------------------------------------- Max 3.887669 Res 0.476479 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.887669 constrained Stress-tensor-Voigt (kbar): -16.19 -19.89 -11.42 0.03 0.17 -0.02 (Free)E + p*V (eV/cell) -118136.5539 Target enthalpy (eV/cell) -118188.9413 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.468 1.124 0.009 0.214 0.379 0.247 0.055 0.041 0.062 0.073 0.052 0.068 0.074 0.069 134 2.474 1.141 0.009 0.213 0.383 0.245 0.053 0.041 0.060 0.072 0.052 0.067 0.072 0.068 135 2.614 1.393 0.004 0.209 0.400 0.232 0.036 0.029 0.041 0.055 0.050 0.053 0.058 0.053 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.679 1.850 -0.029 1.761 1.699 1.624 -0.099 -0.079 -0.071 0.006 0.005 0.005 0.004 0.006 2 6.789 1.842 -0.030 1.683 1.927 1.641 -0.083 -0.147 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.799 1.836 -0.028 1.643 1.928 1.675 -0.056 -0.142 -0.090 0.006 0.007 0.005 0.006 0.008 4 6.703 1.842 -0.023 1.728 1.676 1.701 -0.092 -0.075 -0.080 0.007 0.006 0.004 0.004 0.005 5 6.790 1.845 -0.031 1.653 1.922 1.664 -0.065 -0.143 -0.087 0.006 0.007 0.005 0.007 0.008 6 6.753 1.831 -0.028 1.778 1.681 1.739 -0.108 -0.079 -0.090 0.008 0.008 0.006 0.004 0.006 7 6.653 1.852 -0.025 1.757 1.674 1.606 -0.094 -0.074 -0.066 0.006 0.004 0.004 0.004 0.005 8 6.788 1.841 -0.030 1.691 1.916 1.641 -0.085 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 9 6.657 1.851 -0.025 1.758 1.679 1.608 -0.095 -0.075 -0.067 0.006 0.004 0.004 0.004 0.005 10 6.788 1.842 -0.030 1.690 1.917 1.642 -0.084 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.788 1.845 -0.031 1.653 1.920 1.663 -0.064 -0.142 -0.088 0.006 0.007 0.005 0.007 0.008 12 6.753 1.830 -0.028 1.778 1.680 1.739 -0.108 -0.079 -0.090 0.008 0.008 0.006 0.004 0.006 25 6.821 1.858 -0.045 1.795 1.734 1.761 -0.111 -0.100 -0.104 0.007 0.008 0.006 0.007 0.006 26 6.798 1.857 -0.040 1.748 1.749 1.759 -0.099 -0.105 -0.103 0.006 0.007 0.006 0.008 0.006 27 6.810 1.857 -0.043 1.793 1.720 1.760 -0.109 -0.099 -0.103 0.006 0.008 0.006 0.007 0.006 28 6.814 1.858 -0.043 1.753 1.765 1.762 -0.101 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.822 1.858 -0.045 1.794 1.735 1.761 -0.111 -0.100 -0.104 0.007 0.008 0.006 0.008 0.006 30 6.798 1.857 -0.040 1.748 1.748 1.759 -0.099 -0.105 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.816 1.858 -0.043 1.754 1.783 1.745 -0.102 -0.112 -0.099 0.007 0.008 0.006 0.008 0.007 32 6.837 1.858 -0.047 1.789 1.731 1.786 -0.111 -0.095 -0.111 0.007 0.008 0.006 0.008 0.007 33 6.815 1.858 -0.043 1.750 1.782 1.747 -0.102 -0.112 -0.100 0.006 0.008 0.005 0.008 0.006 34 6.845 1.857 -0.048 1.795 1.734 1.788 -0.113 -0.093 -0.112 0.007 0.008 0.007 0.008 0.007 35 6.815 1.858 -0.043 1.750 1.783 1.746 -0.102 -0.112 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.844 1.857 -0.047 1.794 1.733 1.787 -0.113 -0.093 -0.112 0.007 0.008 0.007 0.008 0.007 49 6.827 1.854 -0.043 1.776 1.749 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.822 1.854 -0.042 1.769 1.758 1.762 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.827 1.854 -0.043 1.775 1.749 1.772 -0.106 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.769 1.758 1.762 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.831 1.854 -0.043 1.776 1.754 1.773 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.821 1.854 -0.042 1.768 1.757 1.762 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.819 1.855 -0.042 1.758 1.763 1.765 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.831 1.855 -0.044 1.774 1.759 1.771 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.815 1.855 -0.041 1.756 1.758 1.765 -0.102 -0.107 -0.103 0.006 0.007 0.006 0.008 0.007 58 6.824 1.855 -0.042 1.770 1.758 1.765 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.819 1.855 -0.042 1.758 1.763 1.764 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.044 1.774 1.758 1.771 -0.107 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.831 1.855 -0.043 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.773 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.831 1.855 -0.043 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 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 11.201 0.341 0.270 1.977 1.970 1.969 1.982 1.963 0.007 0.009 0.008 0.006 0.005 0.242 0.245 0.207 14 11.185 0.370 0.226 1.960 1.984 1.971 1.978 1.973 0.007 0.004 0.008 0.007 0.008 0.201 0.237 0.249 15 11.190 0.323 0.279 1.976 1.970 1.968 1.982 1.958 0.008 0.009 0.008 0.006 0.006 0.241 0.249 0.208 16 11.178 0.358 0.235 1.964 1.983 1.970 1.973 1.968 0.007 0.004 0.008 0.008 0.008 0.209 0.237 0.245 17 11.199 0.338 0.272 1.977 1.970 1.969 1.982 1.963 0.007 0.009 0.008 0.006 0.005 0.242 0.245 0.207 18 11.186 0.372 0.225 1.961 1.984 1.972 1.978 1.973 0.007 0.004 0.008 0.007 0.008 0.201 0.237 0.249 19 11.161 0.333 0.235 1.960 1.979 1.973 1.979 1.972 0.008 0.006 0.008 0.006 0.008 0.235 0.233 0.228 20 11.141 0.301 0.290 1.977 1.978 1.962 1.974 1.978 0.004 0.007 0.007 0.007 0.005 0.214 0.215 0.221 21 11.164 0.333 0.235 1.961 1.979 1.973 1.978 1.971 0.008 0.006 0.008 0.006 0.008 0.235 0.234 0.229 22 11.135 0.288 0.295 1.976 1.978 1.959 1.973 1.977 0.004 0.007 0.007 0.008 0.005 0.213 0.216 0.229 23 11.164 0.332 0.235 1.961 1.979 1.973 1.978 1.971 0.008 0.006 0.008 0.006 0.008 0.235 0.234 0.229 24 11.137 0.291 0.293 1.976 1.978 1.960 1.973 1.977 0.004 0.007 0.007 0.008 0.005 0.213 0.217 0.229 37 11.181 0.351 0.228 1.978 1.979 1.974 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.233 38 11.189 0.375 0.214 1.975 1.980 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.227 39 11.180 0.351 0.228 1.978 1.979 1.974 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.233 40 11.189 0.375 0.214 1.975 1.980 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.227 41 11.173 0.340 0.233 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.225 0.230 0.232 42 11.195 0.379 0.213 1.975 1.979 1.975 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.229 43 11.192 0.370 0.219 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.224 0.227 0.238 44 11.178 0.332 0.241 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.235 0.233 0.226 45 11.192 0.370 0.219 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.224 0.227 0.238 46 11.177 0.330 0.242 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.235 0.234 0.226 47 11.202 0.384 0.212 1.974 1.979 1.976 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.225 0.226 0.239 48 11.173 0.338 0.235 1.977 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.005 0.233 0.230 0.225 61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 62 11.168 0.322 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.231 0.232 63 11.169 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.165 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.232 65 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 66 11.168 0.322 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.231 0.232 67 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.175 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.230 0.231 69 11.178 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.233 0.226 70 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.231 71 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 72 11.175 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.230 0.231 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.243 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 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 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 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 cgvc: Finished line minimization 1. Mean atomic displacement = 0.0487 * Maximum dynamic memory allocated = 280 MB siesta: ============================== Begin CG move = 6 ============================== outcoor: Atomic coordinates (fractional): 0.48397359 0.43612162 0.38375579 2 1 O 0.48446237 0.91068986 0.37646653 2 2 O 0.98432232 0.16874654 0.37708074 2 3 O 0.98432223 0.64667379 0.38066629 2 4 O 0.64941587 0.16597277 0.37672974 2 5 O 0.64979084 0.63758337 0.38318620 2 6 O 0.81079807 0.43570876 0.38517669 2 7 O 0.81662320 0.91690968 0.37522516 2 8 O 0.15879330 0.43563666 0.38483431 2 9 O 0.15200404 0.91707802 0.37548097 2 10 O 0.31935130 0.16620113 0.37675976 2 11 O 0.31837595 0.63734541 0.38314529 2 12 O 0.64588437 0.31821969 0.36376542 3 13 Zn 0.65162901 0.83629355 0.36719632 3 14 Zn 0.98381360 0.32243321 0.36583429 3 15 Zn 0.98447772 0.84780611 0.36517703 3 16 Zn 0.32266563 0.31827378 0.36370414 3 17 Zn 0.31691465 0.83629144 0.36721204 3 18 Zn 0.48450441 0.07754607 0.36580127 3 19 Zn 0.48453043 0.59114643 0.36008079 3 20 Zn 0.15051236 0.08479269 0.36559403 3 21 Zn 0.15642556 0.59552308 0.36015336 3 22 Zn 0.81804434 0.08538679 0.36558380 3 23 Zn 0.81216693 0.59535867 0.36032023 3 24 Zn 0.65126051 0.33286534 0.32394881 2 25 O 0.65104358 0.82576192 0.32406484 2 26 O 0.98436918 0.33803154 0.32620864 2 27 O 0.98443736 0.82705767 0.32294061 2 28 O 0.31746090 0.33283065 0.32388823 2 29 O 0.31760478 0.82578104 0.32410101 2 30 O 0.48440991 0.08028532 0.32225809 2 31 O 0.48439201 0.58078387 0.32122940 2 32 O 0.14962395 0.08272420 0.32207151 2 33 O 0.15204442 0.58011798 0.32211917 2 34 O 0.81907086 0.08278410 0.32203855 2 35 O 0.81668386 0.58004681 0.32218182 2 36 O 0.81802663 0.41145016 0.30873582 3 37 Zn 0.81722298 0.91403979 0.30959973 3 38 Zn 0.15061486 0.41140693 0.30875834 3 39 Zn 0.15151741 0.91400828 0.30958380 3 40 Zn 0.48442888 0.41120278 0.30854676 3 41 Zn 0.48435750 0.91264079 0.30972409 3 42 Zn 0.65097716 0.16145292 0.30869776 3 43 Zn 0.65154365 0.66593462 0.30714757 3 44 Zn 0.31780796 0.16152435 0.30876356 3 45 Zn 0.31727240 0.66613363 0.30716586 3 46 Zn 0.98434754 0.16910109 0.30922952 3 47 Zn 0.98435614 0.66461969 0.30800858 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31985803 0.51524966 0.40539961 1 133 Al 0.64655295 0.51608148 0.40565017 1 134 Al 0.98515573 0.51934155 0.40884848 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -10.2920 D Electric field for dipole correction = 0.000000 0.000000 0.002845 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118192.0448 -118190.8909 -118190.9344 0.4931 -3.4774 Dipole moment in unit cell = 0.0000 0.0000 61.5990 D Electric field for dipole correction = 0.000000 0.000000 -0.017026 Ry/Bohr/e siesta: 2 -119080.4604 -118167.1814 -118167.1992 16.4343 1.4608 Dipole moment in unit cell = 0.0000 0.0000 -9.5518 D Electric field for dipole correction = 0.000000 0.000000 0.002640 Ry/Bohr/e siesta: 3 -118191.6237 -118190.8882 -118191.0047 0.3869 -3.5594 Dipole moment in unit cell = 0.0000 0.0000 -8.4848 D Electric field for dipole correction = 0.000000 0.000000 0.002345 Ry/Bohr/e siesta: 4 -118191.1657 -118190.8778 -118190.9090 0.3197 -3.7577 Dipole moment in unit cell = 0.0000 0.0000 -5.1328 D Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 5 -118190.3310 -118190.7371 -118190.7632 0.2089 -4.4451 Dipole moment in unit cell = 0.0000 0.0000 -3.2035 D Electric field for dipole correction = 0.000000 0.000000 0.000885 Ry/Bohr/e siesta: 6 -118190.1973 -118190.5603 -118190.5797 0.1118 -4.6143 Dipole moment in unit cell = 0.0000 0.0000 -3.4391 D Electric field for dipole correction = 0.000000 0.000000 0.000951 Ry/Bohr/e siesta: 7 -118190.1676 -118190.5599 -118190.5883 0.1162 -4.6244 Dipole moment in unit cell = 0.0000 0.0000 -3.8275 D Electric field for dipole correction = 0.000000 0.000000 0.001058 Ry/Bohr/e siesta: 8 -118190.1237 -118190.4906 -118190.5164 0.0936 -4.5418 Dipole moment in unit cell = 0.0000 0.0000 -4.3588 D Electric field for dipole correction = 0.000000 0.000000 0.001205 Ry/Bohr/e siesta: 9 -118190.1119 -118190.4870 -118190.5129 0.0950 -4.4886 Dipole moment in unit cell = 0.0000 0.0000 -5.0811 D Electric field for dipole correction = 0.000000 0.000000 0.001404 Ry/Bohr/e siesta: 10 -118190.1036 -118190.3435 -118190.3617 0.0606 -4.3207 Dipole moment in unit cell = 0.0000 0.0000 -5.4531 D Electric field for dipole correction = 0.000000 0.000000 0.001507 Ry/Bohr/e siesta: 11 -118190.1190 -118190.1707 -118190.1944 0.0466 -4.2565 Dipole moment in unit cell = 0.0000 0.0000 -4.7190 D Electric field for dipole correction = 0.000000 0.000000 0.001304 Ry/Bohr/e siesta: 12 -118190.1023 -118190.0068 -118190.0312 0.0483 -4.5381 Dipole moment in unit cell = 0.0000 0.0000 -4.6936 D Electric field for dipole correction = 0.000000 0.000000 0.001297 Ry/Bohr/e siesta: 13 -118190.0999 -118189.9996 -118190.0208 0.0470 -4.5475 Dipole moment in unit cell = 0.0000 0.0000 -4.6885 D Electric field for dipole correction = 0.000000 0.000000 0.001296 Ry/Bohr/e siesta: 14 -118190.0769 -118189.8867 -118189.9083 0.0180 -4.5482 Dipole moment in unit cell = 0.0000 0.0000 -4.7246 D Electric field for dipole correction = 0.000000 0.000000 0.001306 Ry/Bohr/e siesta: 15 -118190.0758 -118189.8935 -118189.9103 0.0174 -4.5559 Dipole moment in unit cell = 0.0000 0.0000 -4.7404 D Electric field for dipole correction = 0.000000 0.000000 0.001310 Ry/Bohr/e siesta: 16 -118190.0746 -118189.9026 -118189.9200 0.0161 -4.5623 Dipole moment in unit cell = 0.0000 0.0000 -4.7315 D Electric field for dipole correction = 0.000000 0.000000 0.001308 Ry/Bohr/e siesta: 17 -118190.0704 -118189.9387 -118189.9568 0.0088 -4.5380 Dipole moment in unit cell = 0.0000 0.0000 -4.7397 D Electric field for dipole correction = 0.000000 0.000000 0.001310 Ry/Bohr/e siesta: 18 -118190.0704 -118189.9397 -118189.9580 0.0087 -4.5359 Dipole moment in unit cell = 0.0000 0.0000 -4.7636 D Electric field for dipole correction = 0.000000 0.000000 0.001317 Ry/Bohr/e siesta: 19 -118190.0707 -118189.9599 -118189.9781 0.0077 -4.5227 Dipole moment in unit cell = 0.0000 0.0000 -4.6932 D Electric field for dipole correction = 0.000000 0.000000 0.001297 Ry/Bohr/e siesta: 20 -118190.0700 -118189.9942 -118190.0118 0.0060 -4.5426 Dipole moment in unit cell = 0.0000 0.0000 -4.6557 D Electric field for dipole correction = 0.000000 0.000000 0.001287 Ry/Bohr/e siesta: 21 -118190.0699 -118190.0095 -118190.0278 0.0049 -4.5475 Dipole moment in unit cell = 0.0000 0.0000 -4.6331 D Electric field for dipole correction = 0.000000 0.000000 0.001281 Ry/Bohr/e siesta: 22 -118190.0704 -118190.0442 -118190.0626 0.0025 -4.5458 Dipole moment in unit cell = 0.0000 0.0000 -4.6347 D Electric field for dipole correction = 0.000000 0.000000 0.001281 Ry/Bohr/e siesta: 23 -118190.0702 -118190.0437 -118190.0618 0.0022 -4.5467 Dipole moment in unit cell = 0.0000 0.0000 -4.6303 D Electric field for dipole correction = 0.000000 0.000000 0.001280 Ry/Bohr/e siesta: 24 -118190.0702 -118190.0456 -118190.0637 0.0019 -4.5482 Dipole moment in unit cell = 0.0000 0.0000 -4.6341 D Electric field for dipole correction = 0.000000 0.000000 0.001281 Ry/Bohr/e siesta: 25 -118190.0702 -118190.0647 -118190.0829 0.0009 -4.5500 Dipole moment in unit cell = 0.0000 0.0000 -4.6330 D Electric field for dipole correction = 0.000000 0.000000 0.001281 Ry/Bohr/e siesta: 26 -118190.0701 -118190.0664 -118190.0845 0.0009 -4.5504 Dipole moment in unit cell = 0.0000 0.0000 -4.6360 D Electric field for dipole correction = 0.000000 0.000000 0.001281 Ry/Bohr/e siesta: 27 -118190.0701 -118190.0712 -118190.0894 0.0003 -4.5506 Dipole moment in unit cell = 0.0000 0.0000 -4.6338 D Electric field for dipole correction = 0.000000 0.000000 0.001281 Ry/Bohr/e siesta: E_KS(eV) = -118190.0719 siesta: Atomic forces (eV/Ang): 1 0.014487 0.140870 0.945999 2 -0.041241 -0.142454 0.252969 3 0.020299 -1.089503 0.510628 4 0.024724 -0.736861 0.718204 5 -0.027862 -0.819640 0.393863 6 -0.276624 1.418493 -0.481557 7 -0.160777 0.471146 0.818234 8 -0.094405 -0.045171 0.327450 9 0.141242 0.420542 0.827591 10 0.124116 -0.117381 0.341542 11 0.010109 -0.875268 0.366375 12 0.335028 1.450997 -0.493567 13 0.164645 1.053027 0.617452 14 -0.038408 0.051107 0.153270 15 0.040830 1.132414 0.703869 16 0.001169 -0.787642 0.325408 17 -0.192129 1.032015 0.621296 18 0.069959 0.076844 0.165480 19 -0.047701 0.123956 0.257910 20 -0.043559 0.194183 0.492767 21 0.159303 0.079803 0.271563 22 -0.713433 0.214500 1.436846 23 -0.097892 0.002749 0.255102 24 0.673746 0.186999 1.433054 25 -0.063580 0.186259 -0.568725 26 0.034489 -0.157863 -0.049469 27 -0.008136 0.161946 -1.048594 28 -0.001126 -0.092686 -0.016696 29 0.073482 0.195669 -0.567511 30 -0.032415 -0.140245 -0.039601 31 0.002017 0.133032 -0.035566 32 -0.003961 -0.075757 -0.544503 33 -0.005426 0.112171 -0.044550 34 0.014862 -0.087880 -1.457692 35 0.007408 0.117319 -0.035670 36 -0.014142 -0.074589 -1.381583 37 0.030313 0.032653 -0.035537 38 -0.007489 -0.163159 0.037654 39 -0.012730 0.041224 -0.062592 40 0.007884 -0.154043 0.027571 41 -0.013716 0.018966 -0.178445 42 0.001377 -0.179688 0.010113 43 -0.008844 0.084654 -0.088157 44 -0.001525 0.267586 -0.162893 45 -0.003519 0.067500 -0.099298 46 0.004765 0.269002 -0.162185 47 0.011960 -0.017842 -0.145778 48 -0.007649 0.092489 -0.448109 49 0.024835 0.027247 0.457468 50 -0.044814 -0.114753 0.320313 51 -0.030665 0.024907 0.462534 52 0.043634 -0.110669 0.321839 53 0.005628 0.046288 0.298423 54 0.002124 -0.144226 0.397235 55 -0.012441 0.199235 0.507924 56 -0.002042 -0.127924 0.194899 57 -0.005165 0.297948 0.564271 58 -0.005811 -0.186192 0.370790 59 0.010851 0.195434 0.511216 60 0.004449 -0.127363 0.158223 61 -0.000363 -0.016716 0.069420 62 0.034663 0.074131 -0.205601 63 0.000255 0.000076 0.032864 64 -0.001181 0.039062 -0.214709 65 0.008843 -0.016847 0.070929 66 -0.026129 0.073342 -0.200403 67 0.007041 -0.244203 -0.297253 68 -0.016763 0.185620 -0.185837 69 0.007616 -0.244133 -0.352827 70 0.001597 0.151584 -0.119765 71 -0.011068 -0.241807 -0.302391 72 0.017876 0.195807 -0.186519 73 0.002525 0.016668 -0.016492 74 -0.007448 -0.013564 0.099858 75 0.002597 0.013043 -0.012797 76 0.004645 -0.007540 0.109923 77 -0.000683 0.015751 -0.018340 78 0.007732 -0.015233 0.093634 79 -0.000606 0.052363 0.107025 80 0.003450 -0.045683 0.052439 81 -0.000487 0.053629 0.100067 82 -0.000282 -0.040626 0.044981 83 0.003780 0.050786 0.111394 84 -0.001646 -0.048147 0.059046 85 0.000867 -0.008111 0.073564 86 0.001880 0.081686 0.033237 87 -0.002986 -0.003939 0.080670 88 -0.006098 0.079884 0.028201 89 0.000004 -0.011326 0.079712 90 0.001236 0.080023 0.028830 91 -0.000331 -0.028656 -0.163779 92 -0.002698 -0.004566 -0.119366 93 0.002359 -0.030155 -0.170132 94 0.003606 -0.005862 -0.119347 95 -0.002960 -0.032792 -0.171320 96 -0.001443 0.001149 -0.118791 97 0.000583 0.034215 0.162340 98 0.001571 0.009929 0.179517 99 -0.000333 0.035007 0.162384 100 0.000004 0.010343 0.179226 101 0.000299 0.033917 0.163229 102 0.000056 0.009977 0.180395 103 0.001691 -0.015175 0.040211 104 0.001579 -0.024397 0.017742 105 -0.000919 -0.014977 0.039532 106 -0.000683 -0.023951 0.015747 107 -0.000339 -0.014063 0.039235 108 0.000245 -0.023245 0.018911 109 -0.000288 -0.171840 -0.167237 110 -0.000058 -0.162834 -0.182404 111 -0.000222 -0.170810 -0.167380 112 -0.000311 -0.162722 -0.181505 113 -0.000562 -0.170158 -0.168244 114 -0.000553 -0.163330 -0.182052 115 -0.000174 0.056755 -0.208746 116 -0.000968 0.080114 -0.203479 117 -0.000069 0.056445 -0.208030 118 -0.000683 0.078467 -0.204947 119 -0.000061 0.054229 -0.209627 120 -0.000218 0.079715 -0.203465 121 -0.000062 0.070751 -0.342521 122 -0.000134 0.062247 -0.337671 123 -0.000101 0.071620 -0.337057 124 0.000204 0.063205 -0.334367 125 0.000077 0.070061 -0.350589 126 0.000166 0.061006 -0.349050 127 -0.000017 -0.029354 -0.205238 128 0.000026 -0.030818 -0.207391 129 0.000019 -0.030213 -0.210197 130 -0.000042 -0.031273 -0.209577 131 0.000012 -0.028261 -0.196959 132 -0.000049 -0.029209 -0.195771 133 -0.180179 -1.559433 -0.643257 134 0.198087 -1.581798 -0.652801 135 -0.030080 0.458947 -2.182332 ---------------------------------------- Tot 0.057422 1.116169 -0.814232 ---------------------------------------- Max 2.182332 Res 0.337640 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.182332 constrained Stress-tensor-Voigt (kbar): -16.92 -19.65 -13.06 -0.00 0.71 -0.03 (Free)E + p*V (eV/cell) -118135.3528 Target enthalpy (eV/cell) -118190.0902 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.357 0.970 0.017 0.213 0.375 0.238 0.057 0.038 0.074 0.086 0.053 0.081 0.077 0.078 134 2.363 0.984 0.016 0.213 0.377 0.238 0.056 0.037 0.072 0.085 0.053 0.080 0.075 0.077 135 2.542 1.264 0.007 0.211 0.403 0.235 0.046 0.031 0.049 0.064 0.051 0.063 0.062 0.058 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.681 1.842 -0.028 1.774 1.691 1.631 -0.103 -0.080 -0.070 0.006 0.005 0.004 0.004 0.006 2 6.797 1.841 -0.031 1.674 1.935 1.650 -0.083 -0.148 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.789 1.847 -0.032 1.642 1.918 1.677 -0.066 -0.142 -0.086 0.006 0.006 0.005 0.007 0.008 4 6.712 1.832 -0.022 1.760 1.663 1.704 -0.098 -0.072 -0.082 0.007 0.006 0.005 0.003 0.005 5 6.785 1.848 -0.032 1.642 1.914 1.676 -0.066 -0.142 -0.086 0.006 0.006 0.005 0.007 0.007 6 6.800 1.835 -0.036 1.834 1.701 1.743 -0.127 -0.089 -0.093 0.008 0.008 0.006 0.003 0.006 7 6.649 1.842 -0.022 1.765 1.680 1.594 -0.095 -0.075 -0.062 0.005 0.004 0.004 0.004 0.005 8 6.796 1.841 -0.031 1.681 1.929 1.648 -0.085 -0.147 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.654 1.841 -0.022 1.766 1.682 1.600 -0.096 -0.076 -0.063 0.005 0.005 0.004 0.004 0.005 10 6.796 1.841 -0.031 1.680 1.929 1.649 -0.084 -0.147 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.784 1.849 -0.032 1.642 1.913 1.675 -0.066 -0.142 -0.086 0.006 0.006 0.005 0.007 0.007 12 6.799 1.834 -0.035 1.835 1.701 1.743 -0.127 -0.089 -0.093 0.008 0.008 0.006 0.003 0.006 25 6.821 1.859 -0.046 1.801 1.726 1.761 -0.113 -0.098 -0.104 0.007 0.008 0.006 0.008 0.006 26 6.799 1.858 -0.041 1.742 1.749 1.765 -0.099 -0.105 -0.104 0.006 0.007 0.006 0.008 0.006 27 6.817 1.858 -0.045 1.804 1.713 1.766 -0.112 -0.097 -0.105 0.007 0.008 0.006 0.007 0.006 28 6.816 1.858 -0.044 1.748 1.767 1.768 -0.101 -0.109 -0.106 0.006 0.007 0.006 0.008 0.007 29 6.822 1.859 -0.046 1.801 1.727 1.761 -0.113 -0.098 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.799 1.858 -0.041 1.743 1.748 1.766 -0.099 -0.105 -0.104 0.006 0.007 0.006 0.008 0.006 31 6.817 1.858 -0.044 1.749 1.787 1.745 -0.102 -0.113 -0.099 0.006 0.008 0.006 0.008 0.006 32 6.834 1.859 -0.047 1.791 1.720 1.789 -0.111 -0.093 -0.112 0.007 0.008 0.006 0.008 0.007 33 6.815 1.858 -0.043 1.745 1.788 1.746 -0.101 -0.113 -0.099 0.006 0.008 0.005 0.008 0.006 34 6.843 1.858 -0.048 1.794 1.728 1.790 -0.113 -0.092 -0.113 0.007 0.008 0.007 0.008 0.007 35 6.815 1.858 -0.043 1.745 1.788 1.746 -0.101 -0.113 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.841 1.858 -0.048 1.794 1.728 1.789 -0.112 -0.092 -0.113 0.007 0.008 0.007 0.008 0.007 49 6.828 1.854 -0.043 1.778 1.747 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.823 1.854 -0.042 1.768 1.760 1.763 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.043 1.777 1.748 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.823 1.854 -0.042 1.768 1.760 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 1.778 1.752 1.774 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.821 1.854 -0.042 1.767 1.759 1.762 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.820 1.855 -0.042 1.758 1.762 1.767 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.833 1.855 -0.044 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.041 1.755 1.758 1.767 -0.102 -0.107 -0.103 0.006 0.007 0.006 0.008 0.007 58 6.827 1.855 -0.043 1.772 1.759 1.766 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.820 1.855 -0.042 1.757 1.763 1.766 -0.102 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.833 1.855 -0.044 1.776 1.758 1.772 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.226 0.375 0.262 1.979 1.970 1.968 1.982 1.964 0.006 0.009 0.009 0.006 0.005 0.242 0.244 0.204 14 11.196 0.375 0.231 1.962 1.984 1.973 1.979 1.972 0.006 0.003 0.008 0.007 0.007 0.195 0.238 0.255 15 11.211 0.370 0.257 1.979 1.971 1.967 1.983 1.963 0.007 0.009 0.009 0.006 0.006 0.238 0.244 0.204 16 11.192 0.369 0.236 1.966 1.984 1.973 1.975 1.968 0.006 0.003 0.008 0.008 0.007 0.201 0.237 0.251 17 11.224 0.373 0.263 1.979 1.970 1.968 1.982 1.964 0.006 0.009 0.009 0.006 0.005 0.242 0.244 0.204 18 11.197 0.376 0.230 1.963 1.984 1.973 1.979 1.972 0.006 0.003 0.008 0.007 0.007 0.195 0.237 0.255 19 11.166 0.331 0.236 1.965 1.979 1.975 1.980 1.972 0.007 0.005 0.008 0.005 0.007 0.235 0.232 0.229 20 11.150 0.325 0.286 1.979 1.979 1.960 1.974 1.979 0.003 0.007 0.007 0.008 0.004 0.209 0.213 0.217 21 11.168 0.329 0.237 1.965 1.980 1.975 1.978 1.971 0.007 0.005 0.008 0.005 0.007 0.236 0.234 0.231 22 11.150 0.324 0.282 1.978 1.978 1.958 1.973 1.978 0.004 0.007 0.007 0.008 0.005 0.209 0.213 0.226 23 11.167 0.328 0.238 1.965 1.980 1.975 1.978 1.971 0.007 0.005 0.008 0.005 0.007 0.236 0.234 0.231 24 11.152 0.327 0.280 1.978 1.978 1.959 1.973 1.978 0.004 0.007 0.007 0.008 0.005 0.209 0.214 0.226 37 11.175 0.344 0.232 1.978 1.979 1.973 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.225 0.230 0.232 38 11.193 0.381 0.211 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.227 39 11.175 0.343 0.232 1.978 1.979 1.973 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.225 0.230 0.232 40 11.193 0.381 0.211 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.227 41 11.171 0.336 0.236 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.225 0.231 0.232 42 11.199 0.385 0.210 1.976 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.228 43 11.196 0.373 0.218 1.975 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.222 0.228 0.240 44 11.178 0.327 0.245 1.978 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.236 0.235 0.224 45 11.196 0.373 0.218 1.975 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.222 0.228 0.240 46 11.177 0.325 0.246 1.978 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.235 0.235 0.224 47 11.204 0.386 0.212 1.974 1.980 1.976 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.222 0.228 0.241 48 11.172 0.331 0.239 1.978 1.980 1.974 1.980 1.975 0.006 0.005 0.006 0.005 0.005 0.234 0.232 0.223 61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 62 11.167 0.321 0.243 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.232 63 11.169 0.328 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.165 0.318 0.244 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.232 65 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 66 11.167 0.321 0.243 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.232 67 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.225 68 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 69 11.178 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.233 0.226 70 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.229 0.231 71 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.225 72 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 284 MB siesta: ============================== Begin CG move = 7 ============================== outcoor: Atomic coordinates (fractional): 0.48391648 0.43991570 0.38521342 2 1 O 0.48443703 0.91011700 0.37660166 2 2 O 0.98434104 0.16360586 0.37759710 2 3 O 0.98434085 0.64023517 0.38227649 2 4 O 0.64947238 0.16412904 0.37707380 2 5 O 0.64925345 0.63226867 0.38451253 2 6 O 0.81065383 0.43952265 0.38676356 2 7 O 0.81630173 0.91660123 0.37539250 2 8 O 0.15932884 0.43946640 0.38644744 2 9 O 0.15233604 0.91674618 0.37565916 2 10 O 0.31929029 0.16433529 0.37710097 2 11 O 0.31886164 0.63203779 0.38446693 2 12 O 0.64491426 0.31819327 0.36334726 3 13 Zn 0.65149130 0.83777482 0.36713119 3 14 Zn 0.98383161 0.32310110 0.36480260 3 15 Zn 0.98449232 0.84918942 0.36511793 3 16 Zn 0.32350457 0.31833294 0.36328191 3 17 Zn 0.31708650 0.83781680 0.36714983 3 18 Zn 0.48447311 0.07764141 0.36585210 3 19 Zn 0.48449911 0.59195116 0.35983962 3 20 Zn 0.15068636 0.08459934 0.36564765 3 21 Zn 0.15699961 0.59761544 0.35978620 3 22 Zn 0.81791724 0.08521697 0.36563813 3 23 Zn 0.81155978 0.59743067 0.35995991 3 24 Zn 0.65130630 0.33371693 0.32396713 2 25 O 0.65107311 0.82512443 0.32416485 2 26 O 0.98438031 0.33877982 0.32615994 2 27 O 0.98444788 0.82641269 0.32306235 2 28 O 0.31740661 0.33372931 0.32392233 2 29 O 0.31756422 0.82512415 0.32420362 2 30 O 0.48442339 0.08050790 0.32223084 2 31 O 0.48439125 0.58070019 0.32115092 2 32 O 0.14957611 0.08290442 0.32205385 2 33 O 0.15200006 0.57986293 0.32166100 2 34 O 0.81909280 0.08294957 0.32202001 2 35 O 0.81673526 0.57977509 0.32173988 2 36 O 0.81810684 0.41135562 0.30858122 3 37 Zn 0.81730341 0.91405440 0.30958538 3 38 Zn 0.15054336 0.41133185 0.30860980 3 39 Zn 0.15144609 0.91402962 0.30957109 3 40 Zn 0.48441225 0.41109623 0.30839366 3 41 Zn 0.48434969 0.91262513 0.30971589 3 42 Zn 0.65095035 0.16127512 0.30864870 3 43 Zn 0.65150380 0.66648871 0.30698782 3 44 Zn 0.31783373 0.16136809 0.30872397 3 45 Zn 0.31731997 0.66668584 0.30699904 3 46 Zn 0.98434199 0.16877537 0.30916885 3 47 Zn 0.98435707 0.66496854 0.30776606 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.32040783 0.51703316 0.40334724 1 133 Al 0.64612744 0.51772254 0.40357939 1 134 Al 0.98505104 0.52260290 0.40745850 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -9.7030 D Electric field for dipole correction = 0.000000 0.000000 0.002682 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.1025 -118190.5382 -118190.5565 0.4627 -3.4130 Dipole moment in unit cell = 0.0000 0.0000 54.1389 D Electric field for dipole correction = 0.000000 0.000000 -0.014964 Ry/Bohr/e siesta: 2 -118823.3776 -118170.7664 -118170.7795 13.4771 0.9271 Dipole moment in unit cell = 0.0000 0.0000 -9.0346 D Electric field for dipole correction = 0.000000 0.000000 0.002497 Ry/Bohr/e siesta: 3 -118190.7219 -118190.5259 -118190.6065 0.3827 -3.4680 Dipole moment in unit cell = 0.0000 0.0000 -7.1438 D Electric field for dipole correction = 0.000000 0.000000 0.001975 Ry/Bohr/e siesta: 4 -118190.0479 -118190.4608 -118190.4865 0.2440 -3.7496 Dipole moment in unit cell = 0.0000 0.0000 -6.0162 D Electric field for dipole correction = 0.000000 0.000000 0.001663 Ry/Bohr/e siesta: 5 -118189.7966 -118190.3876 -118190.4112 0.1940 -3.9635 Dipole moment in unit cell = 0.0000 0.0000 -4.0656 D Electric field for dipole correction = 0.000000 0.000000 0.001124 Ry/Bohr/e siesta: 6 -118189.5920 -118190.1802 -118190.1996 0.1278 -4.3632 Dipole moment in unit cell = 0.0000 0.0000 -3.1617 D Electric field for dipole correction = 0.000000 0.000000 0.000874 Ry/Bohr/e siesta: 7 -118189.5914 -118189.9939 -118190.0133 0.1037 -4.5474 Dipole moment in unit cell = 0.0000 0.0000 -3.8980 D Electric field for dipole correction = 0.000000 0.000000 0.001077 Ry/Bohr/e siesta: 8 -118189.5243 -118189.9214 -118189.9468 0.0905 -4.4353 Dipole moment in unit cell = 0.0000 0.0000 -5.4310 D Electric field for dipole correction = 0.000000 0.000000 0.001501 Ry/Bohr/e siesta: 9 -118189.5090 -118189.7337 -118189.7563 0.0628 -4.1584 Dipole moment in unit cell = 0.0000 0.0000 -5.4342 D Electric field for dipole correction = 0.000000 0.000000 0.001502 Ry/Bohr/e siesta: 10 -118189.4921 -118189.7573 -118189.7796 0.0644 -4.1672 Dipole moment in unit cell = 0.0000 0.0000 -5.7917 D Electric field for dipole correction = 0.000000 0.000000 0.001601 Ry/Bohr/e siesta: 11 -118189.4778 -118189.7381 -118189.7616 0.0579 -4.1080 Dipole moment in unit cell = 0.0000 0.0000 -5.5033 D Electric field for dipole correction = 0.000000 0.000000 0.001521 Ry/Bohr/e siesta: 12 -118189.4769 -118189.4123 -118189.4328 0.0168 -4.1352 Dipole moment in unit cell = 0.0000 0.0000 -5.5056 D Electric field for dipole correction = 0.000000 0.000000 0.001522 Ry/Bohr/e siesta: 13 -118189.4763 -118189.3959 -118189.4153 0.0167 -4.1351 Dipole moment in unit cell = 0.0000 0.0000 -5.4629 D Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e siesta: 14 -118189.4503 -118189.3060 -118189.3254 0.0124 -4.1856 Dipole moment in unit cell = 0.0000 0.0000 -5.4632 D Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e siesta: 15 -118189.4492 -118189.3025 -118189.3219 0.0120 -4.1887 Dipole moment in unit cell = 0.0000 0.0000 -5.5572 D Electric field for dipole correction = 0.000000 0.000000 0.001536 Ry/Bohr/e siesta: 16 -118189.4465 -118189.3281 -118189.3474 0.0095 -4.1698 Dipole moment in unit cell = 0.0000 0.0000 -5.5658 D Electric field for dipole correction = 0.000000 0.000000 0.001538 Ry/Bohr/e siesta: 17 -118189.4463 -118189.3281 -118189.3475 0.0093 -4.1689 Dipole moment in unit cell = 0.0000 0.0000 -5.4690 D Electric field for dipole correction = 0.000000 0.000000 0.001512 Ry/Bohr/e siesta: 18 -118189.4461 -118189.3619 -118189.3813 0.0063 -4.1826 Dipole moment in unit cell = 0.0000 0.0000 -5.4748 D Electric field for dipole correction = 0.000000 0.000000 0.001513 Ry/Bohr/e siesta: 19 -118189.4461 -118189.3655 -118189.3849 0.0061 -4.1812 Dipole moment in unit cell = 0.0000 0.0000 -5.4395 D Electric field for dipole correction = 0.000000 0.000000 0.001503 Ry/Bohr/e siesta: 20 -118189.4458 -118189.3838 -118189.4032 0.0048 -4.1900 Dipole moment in unit cell = 0.0000 0.0000 -5.3812 D Electric field for dipole correction = 0.000000 0.000000 0.001487 Ry/Bohr/e siesta: 21 -118189.4459 -118189.4079 -118189.4273 0.0027 -4.2036 Dipole moment in unit cell = 0.0000 0.0000 -5.3896 D Electric field for dipole correction = 0.000000 0.000000 0.001490 Ry/Bohr/e siesta: 22 -118189.4457 -118189.4296 -118189.4490 0.0007 -4.2056 Dipole moment in unit cell = 0.0000 0.0000 -5.3903 D Electric field for dipole correction = 0.000000 0.000000 0.001490 Ry/Bohr/e siesta: 23 -118189.4457 -118189.4323 -118189.4518 0.0007 -4.2059 Dipole moment in unit cell = 0.0000 0.0000 -5.3864 D Electric field for dipole correction = 0.000000 0.000000 0.001489 Ry/Bohr/e siesta: 24 -118189.4457 -118189.4378 -118189.4572 0.0004 -4.2067 Dipole moment in unit cell = 0.0000 0.0000 -5.3855 D Electric field for dipole correction = 0.000000 0.000000 0.001489 Ry/Bohr/e siesta: E_KS(eV) = -118189.4385 siesta: Atomic forces (eV/Ang): 1 0.013879 -0.205477 0.542791 2 -0.030145 -0.227453 0.234088 3 0.018443 0.715586 0.091618 4 0.021076 0.413819 -0.585291 5 -0.073420 0.007818 0.162388 6 -0.150558 5.601326 -3.571310 7 -0.053803 0.242337 0.437461 8 -0.017164 -0.286316 0.295577 9 -0.004528 0.175709 0.444248 10 0.050568 -0.354863 0.293642 11 0.054570 -0.030450 0.127013 12 0.248100 5.704015 -3.570729 13 0.126378 0.221917 1.275213 14 -0.005391 0.038689 0.199391 15 0.038957 -0.470797 2.078562 16 -0.002846 -0.622533 0.473955 17 -0.163696 0.174304 1.310082 18 0.021419 0.052329 0.222999 19 -0.043760 0.073288 0.300543 20 -0.039292 0.418583 0.561863 21 0.205901 0.043963 0.279251 22 -0.685827 0.020043 1.522429 23 -0.147307 -0.018754 0.262977 24 0.646147 0.005401 1.477058 25 -0.055403 0.196399 -0.763446 26 0.031726 -0.128239 -0.160408 27 -0.006540 0.174484 -1.553175 28 -0.001498 -0.094179 -0.109641 29 0.064009 0.202077 -0.778762 30 -0.030502 -0.109159 -0.149200 31 -0.001509 0.118463 -0.108740 32 -0.004044 -0.071449 -0.525687 33 0.017026 0.118918 -0.148337 34 0.012347 -0.031528 -1.063553 35 -0.010694 0.125595 -0.139363 36 -0.011120 -0.017099 -1.008791 37 -0.024183 0.018966 -0.085858 38 -0.021220 -0.154828 0.110472 39 0.034986 0.022153 -0.101155 40 0.016936 -0.148189 0.099899 41 -0.004514 0.033177 -0.178498 42 0.006089 -0.175217 0.074130 43 0.010698 0.070726 -0.047374 44 -0.031078 0.328454 -0.112785 45 -0.021021 0.051722 -0.050354 46 0.036647 0.329672 -0.106349 47 0.007187 -0.084745 -0.097421 48 -0.009494 0.158788 -0.470503 49 0.028877 0.026537 0.421813 50 -0.042688 -0.128977 0.303586 51 -0.034414 0.023950 0.429283 52 0.041790 -0.124895 0.305769 53 0.005212 0.054319 0.263912 54 0.001859 -0.156992 0.382589 55 -0.013096 0.226029 0.482066 56 -0.006224 -0.142921 0.129072 57 -0.005277 0.324153 0.540141 58 -0.005900 -0.195553 0.286457 59 0.011577 0.222540 0.488944 60 0.008808 -0.142086 0.088071 61 -0.002379 -0.021132 0.075717 62 0.031912 0.081608 -0.225242 63 0.000075 -0.003912 0.038570 64 -0.000785 0.048695 -0.237092 65 0.011021 -0.021141 0.077422 66 -0.023748 0.080308 -0.219977 67 0.005657 -0.269540 -0.320284 68 -0.016055 0.206845 -0.191412 69 0.007953 -0.267899 -0.379516 70 0.001548 0.173791 -0.128179 71 -0.010052 -0.267204 -0.325136 72 0.017199 0.216536 -0.191581 73 0.002751 0.018027 -0.018425 74 -0.007299 -0.016045 0.110218 75 0.002590 0.014314 -0.015518 76 0.004626 -0.010290 0.119701 77 -0.000925 0.017082 -0.020238 78 0.007634 -0.017627 0.104076 79 -0.000510 0.058023 0.114243 80 0.003278 -0.049987 0.051915 81 -0.000504 0.058843 0.106996 82 -0.000272 -0.045133 0.044565 83 0.003710 0.056466 0.118695 84 -0.001521 -0.052400 0.058448 85 0.000864 -0.012926 0.073401 86 0.001852 0.087417 0.028390 87 -0.002764 -0.008925 0.080899 88 -0.005877 0.085582 0.023715 89 -0.000220 -0.016358 0.079933 90 0.001037 0.085727 0.024439 91 -0.000308 -0.030272 -0.169263 92 -0.002591 -0.003678 -0.118682 93 0.002375 -0.031731 -0.175657 94 0.003481 -0.004979 -0.118646 95 -0.002992 -0.034191 -0.176944 96 -0.001422 0.002198 -0.117993 97 0.000500 0.035713 0.162688 98 0.001506 0.008541 0.181611 99 -0.000332 0.036441 0.162783 100 0.000006 0.008914 0.181365 101 0.000369 0.035422 0.163569 102 0.000080 0.008567 0.182486 103 0.001691 -0.014774 0.042333 104 0.001623 -0.024689 0.017014 105 -0.000910 -0.014622 0.041586 106 -0.000692 -0.024287 0.014944 107 -0.000360 -0.013690 0.041365 108 0.000216 -0.023530 0.018206 109 -0.000294 -0.172697 -0.167242 110 -0.000059 -0.162548 -0.183964 111 -0.000190 -0.171635 -0.167426 112 -0.000285 -0.162423 -0.183106 113 -0.000590 -0.170989 -0.168299 114 -0.000580 -0.163028 -0.183642 115 -0.000172 0.055657 -0.209713 116 -0.000972 0.081583 -0.203812 117 -0.000099 0.055341 -0.208993 118 -0.000716 0.079938 -0.205260 119 -0.000031 0.053126 -0.210581 120 -0.000180 0.081186 -0.203778 121 -0.000049 0.071244 -0.342491 122 -0.000134 0.061772 -0.337386 123 -0.000101 0.072114 -0.337019 124 0.000205 0.062730 -0.334070 125 0.000044 0.070583 -0.350548 126 0.000159 0.060535 -0.348764 127 -0.000017 -0.029348 -0.205306 128 0.000027 -0.030894 -0.207448 129 0.000021 -0.030205 -0.210265 130 -0.000042 -0.031346 -0.209634 131 0.000010 -0.028252 -0.197028 132 -0.000050 -0.029282 -0.195827 133 -0.265333 -5.542610 2.663657 134 0.279756 -5.532936 2.653915 135 -0.030159 -0.639603 -1.015081 ---------------------------------------- Tot 0.036265 0.645663 -0.364984 ---------------------------------------- Max 5.704015 Res 0.695553 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 5.704015 constrained Stress-tensor-Voigt (kbar): -18.29 -22.27 -15.82 -0.04 2.77 -0.03 (Free)E + p*V (eV/cell) -118127.2769 Target enthalpy (eV/cell) -118189.4580 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.213 0.799 0.028 0.211 0.352 0.230 0.047 0.034 0.087 0.101 0.058 0.093 0.084 0.088 134 2.220 0.813 0.027 0.211 0.353 0.232 0.046 0.034 0.085 0.100 0.057 0.093 0.083 0.086 135 2.451 1.137 0.012 0.209 0.400 0.233 0.049 0.029 0.057 0.074 0.050 0.074 0.065 0.062 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.687 1.834 -0.028 1.785 1.687 1.637 -0.105 -0.081 -0.068 0.006 0.005 0.004 0.004 0.005 2 6.801 1.841 -0.031 1.665 1.928 1.668 -0.083 -0.148 -0.070 0.007 0.006 0.004 0.007 0.006 3 6.779 1.852 -0.033 1.629 1.898 1.694 -0.071 -0.141 -0.082 0.006 0.006 0.005 0.007 0.007 4 6.750 1.830 -0.026 1.808 1.679 1.709 -0.111 -0.081 -0.084 0.007 0.007 0.005 0.003 0.005 5 6.781 1.851 -0.032 1.627 1.897 1.700 -0.067 -0.140 -0.085 0.006 0.006 0.005 0.007 0.007 6 6.873 1.850 -0.048 1.906 1.731 1.752 -0.150 -0.103 -0.097 0.008 0.009 0.006 0.003 0.006 7 6.644 1.832 -0.018 1.770 1.673 1.593 -0.095 -0.075 -0.058 0.005 0.005 0.003 0.003 0.005 8 6.801 1.840 -0.031 1.670 1.927 1.666 -0.084 -0.147 -0.070 0.007 0.006 0.004 0.007 0.006 9 6.651 1.832 -0.019 1.772 1.676 1.600 -0.096 -0.076 -0.060 0.005 0.005 0.003 0.004 0.005 10 6.801 1.841 -0.031 1.669 1.925 1.667 -0.084 -0.147 -0.070 0.007 0.006 0.004 0.007 0.006 11 6.780 1.851 -0.032 1.626 1.896 1.700 -0.067 -0.140 -0.086 0.006 0.006 0.005 0.007 0.007 12 6.872 1.849 -0.048 1.907 1.730 1.751 -0.150 -0.102 -0.097 0.008 0.009 0.006 0.003 0.006 25 6.821 1.860 -0.047 1.807 1.718 1.761 -0.114 -0.096 -0.104 0.007 0.008 0.006 0.008 0.007 26 6.798 1.858 -0.041 1.738 1.746 1.770 -0.098 -0.105 -0.104 0.006 0.007 0.006 0.008 0.006 27 6.824 1.860 -0.047 1.813 1.707 1.770 -0.115 -0.093 -0.106 0.007 0.008 0.007 0.008 0.006 28 6.815 1.859 -0.044 1.744 1.765 1.773 -0.100 -0.109 -0.106 0.006 0.007 0.006 0.008 0.007 29 6.822 1.861 -0.047 1.807 1.720 1.761 -0.114 -0.096 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.041 1.738 1.746 1.771 -0.098 -0.105 -0.104 0.006 0.007 0.006 0.008 0.006 31 6.815 1.859 -0.044 1.745 1.788 1.745 -0.101 -0.113 -0.098 0.006 0.008 0.006 0.008 0.006 32 6.830 1.860 -0.047 1.792 1.710 1.791 -0.111 -0.090 -0.112 0.007 0.008 0.006 0.008 0.007 33 6.813 1.859 -0.043 1.740 1.789 1.745 -0.101 -0.113 -0.098 0.006 0.008 0.005 0.008 0.006 34 6.839 1.860 -0.049 1.794 1.722 1.791 -0.112 -0.092 -0.113 0.007 0.008 0.007 0.008 0.007 35 6.813 1.859 -0.043 1.740 1.790 1.745 -0.101 -0.113 -0.098 0.006 0.008 0.005 0.008 0.006 36 6.838 1.860 -0.048 1.793 1.721 1.791 -0.112 -0.092 -0.112 0.007 0.008 0.007 0.008 0.007 49 6.829 1.854 -0.043 1.779 1.747 1.774 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.823 1.854 -0.042 1.767 1.760 1.763 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.043 1.779 1.747 1.774 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.823 1.854 -0.042 1.768 1.760 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 1.779 1.751 1.775 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.821 1.855 -0.042 1.767 1.759 1.762 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.820 1.855 -0.042 1.757 1.763 1.768 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.834 1.855 -0.044 1.776 1.758 1.772 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.041 1.754 1.758 1.768 -0.102 -0.107 -0.103 0.006 0.007 0.006 0.008 0.007 58 6.829 1.855 -0.043 1.773 1.759 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.820 1.855 -0.042 1.757 1.763 1.767 -0.102 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.834 1.855 -0.044 1.777 1.758 1.772 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.766 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.255 0.412 0.256 1.981 1.970 1.966 1.982 1.964 0.006 0.009 0.009 0.006 0.005 0.244 0.242 0.203 14 11.207 0.378 0.237 1.966 1.985 1.973 1.979 1.970 0.006 0.003 0.008 0.007 0.006 0.191 0.237 0.261 15 11.241 0.421 0.241 1.981 1.971 1.964 1.983 1.967 0.006 0.010 0.009 0.006 0.006 0.238 0.239 0.199 16 11.204 0.378 0.239 1.969 1.985 1.974 1.978 1.967 0.006 0.002 0.007 0.007 0.006 0.194 0.235 0.257 17 11.253 0.410 0.257 1.981 1.970 1.965 1.982 1.964 0.006 0.009 0.009 0.006 0.005 0.244 0.242 0.203 18 11.208 0.379 0.237 1.966 1.985 1.974 1.980 1.970 0.006 0.003 0.008 0.007 0.006 0.191 0.237 0.261 19 11.173 0.331 0.236 1.974 1.979 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.006 0.235 0.231 0.232 20 11.165 0.354 0.282 1.980 1.979 1.957 1.975 1.980 0.003 0.008 0.007 0.008 0.004 0.207 0.210 0.211 21 11.174 0.325 0.240 1.974 1.980 1.975 1.979 1.970 0.006 0.004 0.007 0.005 0.006 0.236 0.233 0.234 22 11.170 0.366 0.268 1.980 1.978 1.957 1.973 1.978 0.003 0.008 0.008 0.009 0.005 0.205 0.211 0.221 23 11.173 0.324 0.240 1.974 1.980 1.975 1.979 1.970 0.006 0.004 0.007 0.005 0.006 0.236 0.233 0.234 24 11.172 0.369 0.265 1.980 1.978 1.957 1.973 1.978 0.003 0.008 0.008 0.009 0.005 0.205 0.212 0.221 37 11.171 0.337 0.236 1.978 1.979 1.973 1.978 1.976 0.005 0.005 0.006 0.006 0.005 0.225 0.230 0.231 38 11.198 0.387 0.208 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.226 39 11.170 0.336 0.237 1.978 1.979 1.973 1.978 1.976 0.005 0.005 0.006 0.006 0.005 0.224 0.230 0.231 40 11.198 0.387 0.208 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.226 41 11.169 0.332 0.239 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.224 0.231 0.232 42 11.204 0.391 0.207 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.228 43 11.200 0.377 0.218 1.975 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.228 0.242 44 11.177 0.322 0.249 1.978 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.236 0.235 0.224 45 11.200 0.377 0.218 1.975 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.228 0.242 46 11.176 0.320 0.250 1.978 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.236 0.235 0.224 47 11.208 0.387 0.213 1.974 1.980 1.976 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.220 0.228 0.243 48 11.171 0.324 0.244 1.978 1.979 1.974 1.980 1.975 0.006 0.005 0.006 0.005 0.005 0.235 0.233 0.223 61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 62 11.167 0.320 0.243 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.232 63 11.169 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 64 11.165 0.317 0.245 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.232 65 11.168 0.330 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 66 11.167 0.320 0.243 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.232 67 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.225 68 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 69 11.179 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.234 0.225 70 11.174 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.229 0.231 71 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.225 72 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 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 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 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 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 287 MB siesta: ============================== Begin CG move = 8 ============================== outcoor: Atomic coordinates (fractional): 0.48396297 0.43682715 0.38402684 2 1 O 0.48445765 0.91058333 0.37649166 2 2 O 0.98432580 0.16779061 0.37717676 2 3 O 0.98432569 0.64547650 0.38096571 2 4 O 0.64942638 0.16562992 0.37679372 2 5 O 0.64969091 0.63659508 0.38343283 2 6 O 0.81077125 0.43641797 0.38547177 2 7 O 0.81656342 0.91685232 0.37525628 2 8 O 0.15889289 0.43634881 0.38513428 2 9 O 0.15206577 0.91701631 0.37551411 2 10 O 0.31933995 0.16585417 0.37682321 2 11 O 0.31846626 0.63635844 0.38339105 2 12 O 0.64570397 0.31821478 0.36368766 3 13 Zn 0.65160340 0.83656900 0.36718421 3 14 Zn 0.98381695 0.32255741 0.36564244 3 15 Zn 0.98448044 0.84806334 0.36516604 3 16 Zn 0.32282163 0.31828479 0.36362562 3 17 Zn 0.31694661 0.83657509 0.36720047 3 18 Zn 0.48449859 0.07756380 0.36581072 3 19 Zn 0.48452460 0.59129608 0.36003595 3 20 Zn 0.15054472 0.08475674 0.36560400 3 21 Zn 0.15653231 0.59591217 0.36008509 3 22 Zn 0.81802070 0.08535521 0.36559391 3 23 Zn 0.81205403 0.59574397 0.36025323 3 24 Zn 0.65126902 0.33302370 0.32395222 2 25 O 0.65104907 0.82564338 0.32408343 2 26 O 0.98437125 0.33817068 0.32619958 2 27 O 0.98443931 0.82693774 0.32296325 2 28 O 0.31745080 0.33299776 0.32389457 2 29 O 0.31759724 0.82565889 0.32412009 2 30 O 0.48441242 0.08032671 0.32225302 2 31 O 0.48439187 0.58076831 0.32121481 2 32 O 0.14961505 0.08275771 0.32206822 2 33 O 0.15203617 0.58007055 0.32203398 2 34 O 0.81907494 0.08281487 0.32203510 2 35 O 0.81669342 0.57999628 0.32209964 2 36 O 0.81804155 0.41143258 0.30870707 3 37 Zn 0.81723794 0.91404251 0.30959707 3 38 Zn 0.15060156 0.41139297 0.30873072 3 39 Zn 0.15150414 0.91401225 0.30958144 3 40 Zn 0.48442579 0.41118296 0.30851829 3 41 Zn 0.48435605 0.91263788 0.30972256 3 42 Zn 0.65097217 0.16141986 0.30868864 3 43 Zn 0.65153624 0.66603765 0.30711787 3 44 Zn 0.31781275 0.16149530 0.30875620 3 45 Zn 0.31728125 0.66623632 0.30713484 3 46 Zn 0.98434651 0.16904052 0.30921823 3 47 Zn 0.98435631 0.66468456 0.30796348 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31996027 0.51558131 0.40501796 1 133 Al 0.64647382 0.51638665 0.40526510 1 134 Al 0.98513627 0.51994801 0.40859001 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 2.3982 D Electric field for dipole correction = 0.000000 0.000000 -0.000663 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118196.0244 -118188.2930 -118188.3125 0.7564 -4.0676 Dipole moment in unit cell = 0.0000 0.0000 -195.1515 D Electric field for dipole correction = 0.000000 0.000000 0.053940 Ry/Bohr/e siesta: 2 -126457.1748 -118051.9906 -118052.0206 68.4650 -4.4185 Dipole moment in unit cell = 0.0000 0.0000 0.4153 D Electric field for dipole correction = 0.000000 0.000000 -0.000115 Ry/Bohr/e siesta: 3 -118193.7822 -118188.3565 -118188.5176 0.7476 -4.3159 Dipole moment in unit cell = 0.0000 0.0000 -3.2623 D Electric field for dipole correction = 0.000000 0.000000 0.000902 Ry/Bohr/e siesta: 4 -118191.4059 -118188.4078 -118188.4542 0.5640 -4.2481 Dipole moment in unit cell = 0.0000 0.0000 -3.1657 D Electric field for dipole correction = 0.000000 0.000000 0.000875 Ry/Bohr/e siesta: 5 -118191.2371 -118188.4275 -118188.5094 0.4274 -4.3005 Dipole moment in unit cell = 0.0000 0.0000 -3.1290 D Electric field for dipole correction = 0.000000 0.000000 0.000865 Ry/Bohr/e siesta: 6 -118190.9924 -118188.4691 -118188.5280 0.3874 -4.3880 Dipole moment in unit cell = 0.0000 0.0000 -3.0722 D Electric field for dipole correction = 0.000000 0.000000 0.000849 Ry/Bohr/e siesta: 7 -118190.3770 -118188.6384 -118188.6859 0.1453 -4.6259 Dipole moment in unit cell = 0.0000 0.0000 -4.0988 D Electric field for dipole correction = 0.000000 0.000000 0.001133 Ry/Bohr/e siesta: 8 -118190.3167 -118188.6856 -118188.7181 0.1087 -4.6400 Dipole moment in unit cell = 0.0000 0.0000 -4.3239 D Electric field for dipole correction = 0.000000 0.000000 0.001195 Ry/Bohr/e siesta: 9 -118190.2916 -118188.6904 -118188.7110 0.1079 -4.6115 Dipole moment in unit cell = 0.0000 0.0000 -5.9854 D Electric field for dipole correction = 0.000000 0.000000 0.001654 Ry/Bohr/e siesta: 10 -118190.1960 -118188.7432 -118188.7630 0.0969 -4.3372 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: 11 -118190.1807 -118188.7935 -118188.8107 0.0907 -4.3269 Dipole moment in unit cell = 0.0000 0.0000 -6.4151 D Electric field for dipole correction = 0.000000 0.000000 0.001773 Ry/Bohr/e siesta: 12 -118190.2322 -118189.0084 -118189.0317 0.0648 -4.2800 Dipole moment in unit cell = 0.0000 0.0000 -5.3470 D Electric field for dipole correction = 0.000000 0.000000 0.001478 Ry/Bohr/e siesta: 13 -118190.1623 -118189.2612 -118189.2806 0.0408 -4.4914 Dipole moment in unit cell = 0.0000 0.0000 -4.8462 D Electric field for dipole correction = 0.000000 0.000000 0.001339 Ry/Bohr/e siesta: 14 -118190.1742 -118189.3412 -118189.3648 0.0532 -4.5363 Dipole moment in unit cell = 0.0000 0.0000 -4.8922 D Electric field for dipole correction = 0.000000 0.000000 0.001352 Ry/Bohr/e siesta: 15 -118190.1712 -118189.3577 -118189.3763 0.0504 -4.5310 Dipole moment in unit cell = 0.0000 0.0000 -4.9747 D Electric field for dipole correction = 0.000000 0.000000 0.001375 Ry/Bohr/e siesta: 16 -118190.1272 -118189.8537 -118189.8726 0.0245 -4.5080 Dipole moment in unit cell = 0.0000 0.0000 -5.0012 D Electric field for dipole correction = 0.000000 0.000000 0.001382 Ry/Bohr/e siesta: 17 -118190.1274 -118189.8878 -118189.9114 0.0202 -4.4905 Dipole moment in unit cell = 0.0000 0.0000 -4.8147 D Electric field for dipole correction = 0.000000 0.000000 0.001331 Ry/Bohr/e siesta: 18 -118190.1208 -118190.0060 -118190.0274 0.0113 -4.5089 Dipole moment in unit cell = 0.0000 0.0000 -4.7724 D Electric field for dipole correction = 0.000000 0.000000 0.001319 Ry/Bohr/e siesta: 19 -118190.1232 -118190.0533 -118190.0745 0.0139 -4.5027 Dipole moment in unit cell = 0.0000 0.0000 -4.7635 D Electric field for dipole correction = 0.000000 0.000000 0.001317 Ry/Bohr/e siesta: 20 -118190.1235 -118190.0651 -118190.0848 0.0118 -4.5027 Dipole moment in unit cell = 0.0000 0.0000 -4.7503 D Electric field for dipole correction = 0.000000 0.000000 0.001313 Ry/Bohr/e siesta: 21 -118190.1231 -118190.0853 -118190.1041 0.0104 -4.5124 Dipole moment in unit cell = 0.0000 0.0000 -4.8091 D Electric field for dipole correction = 0.000000 0.000000 0.001329 Ry/Bohr/e siesta: 22 -118190.1199 -118190.0926 -118190.1116 0.0052 -4.5178 Dipole moment in unit cell = 0.0000 0.0000 -4.8141 D Electric field for dipole correction = 0.000000 0.000000 0.001331 Ry/Bohr/e siesta: 23 -118190.1196 -118190.1094 -118190.1301 0.0039 -4.5199 Dipole moment in unit cell = 0.0000 0.0000 -4.8183 D Electric field for dipole correction = 0.000000 0.000000 0.001332 Ry/Bohr/e siesta: 24 -118190.1194 -118190.1088 -118190.1297 0.0035 -4.5201 Dipole moment in unit cell = 0.0000 0.0000 -4.8477 D Electric field for dipole correction = 0.000000 0.000000 0.001340 Ry/Bohr/e siesta: 25 -118190.1197 -118190.1084 -118190.1295 0.0044 -4.5127 Dipole moment in unit cell = 0.0000 0.0000 -4.8065 D Electric field for dipole correction = 0.000000 0.000000 0.001329 Ry/Bohr/e siesta: 26 -118190.1188 -118190.1128 -118190.1335 0.0008 -4.5226 Dipole moment in unit cell = 0.0000 0.0000 -4.7965 D Electric field for dipole correction = 0.000000 0.000000 0.001326 Ry/Bohr/e siesta: 27 -118190.1188 -118190.1177 -118190.1392 0.0009 -4.5238 Dipole moment in unit cell = 0.0000 0.0000 -4.7945 D Electric field for dipole correction = 0.000000 0.000000 0.001325 Ry/Bohr/e siesta: 28 -118190.1190 -118190.1186 -118190.1402 0.0008 -4.5231 Dipole moment in unit cell = 0.0000 0.0000 -4.7905 D Electric field for dipole correction = 0.000000 0.000000 0.001324 Ry/Bohr/e siesta: 29 -118190.1191 -118190.1182 -118190.1395 0.0010 -4.5236 Dipole moment in unit cell = 0.0000 0.0000 -4.7959 D Electric field for dipole correction = 0.000000 0.000000 0.001326 Ry/Bohr/e siesta: 30 -118190.1190 -118190.1202 -118190.1415 0.0005 -4.5232 Dipole moment in unit cell = 0.0000 0.0000 -4.7981 D Electric field for dipole correction = 0.000000 0.000000 0.001326 Ry/Bohr/e siesta: 31 -118190.1189 -118190.1197 -118190.1411 0.0006 -4.5229 Dipole moment in unit cell = 0.0000 0.0000 -4.7986 D Electric field for dipole correction = 0.000000 0.000000 0.001326 Ry/Bohr/e siesta: 32 -118190.1189 -118190.1196 -118190.1409 0.0006 -4.5230 Dipole moment in unit cell = 0.0000 0.0000 -4.7977 D Electric field for dipole correction = 0.000000 0.000000 0.001326 Ry/Bohr/e siesta: 33 -118190.1189 -118190.1206 -118190.1420 0.0002 -4.5223 Dipole moment in unit cell = 0.0000 0.0000 -4.7979 D Electric field for dipole correction = 0.000000 0.000000 0.001326 Ry/Bohr/e siesta: E_KS(eV) = -118190.1207 siesta: Atomic forces (eV/Ang): 1 0.010806 0.096716 0.871959 2 -0.039136 -0.152647 0.248999 3 0.020508 -0.687593 0.424569 4 0.024436 -0.614441 0.552724 5 -0.033443 -0.658273 0.347358 6 -0.252412 1.910640 -0.880899 7 -0.145244 0.446794 0.777707 8 -0.080810 -0.083428 0.322647 9 0.132032 0.391661 0.748332 10 0.111791 -0.155052 0.334284 11 0.015313 -0.710167 0.318289 12 0.313037 1.951964 -0.895273 13 0.157794 0.897864 0.737209 14 -0.033223 0.059018 0.161183 15 0.038030 0.781429 0.990495 16 -0.000855 -0.767687 0.352533 17 -0.187261 0.871869 0.752155 18 0.058190 0.083345 0.178496 19 -0.047944 0.105695 0.264387 20 -0.045818 0.223477 0.504832 21 0.167540 0.062871 0.274035 22 -0.703986 0.187959 1.447584 23 -0.103010 -0.009721 0.258644 24 0.665948 0.176071 1.427391 25 -0.062654 0.186708 -0.598572 26 0.033569 -0.152944 -0.069818 27 -0.007840 0.160934 -1.126929 28 -0.001214 -0.093708 -0.034924 29 0.072418 0.195352 -0.600313 30 -0.031942 -0.135246 -0.059963 31 0.001482 0.132518 -0.047358 32 -0.003957 -0.075568 -0.538797 33 -0.000924 0.116021 -0.062329 34 0.015034 -0.077589 -1.383572 35 0.003848 0.121680 -0.053564 36 -0.014026 -0.065040 -1.312568 37 0.021647 0.036131 -0.047906 38 -0.008654 -0.164620 0.052638 39 -0.004400 0.043444 -0.065622 40 0.008626 -0.155370 0.042052 41 -0.013469 0.022292 -0.176202 42 0.001056 -0.180529 0.022375 43 -0.004889 0.087152 -0.080465 44 -0.009616 0.280504 -0.154103 45 -0.006741 0.063097 -0.095091 46 0.014666 0.280974 -0.153335 47 0.011434 -0.034689 -0.136609 48 -0.010048 0.105234 -0.459406 49 0.025456 0.026331 0.451359 50 -0.044622 -0.116814 0.316335 51 -0.031268 0.023921 0.456843 52 0.043493 -0.112735 0.317972 53 0.005560 0.047095 0.292740 54 0.002101 -0.146059 0.394040 55 -0.012643 0.204721 0.503642 56 -0.002999 -0.131053 0.182290 57 -0.005151 0.303317 0.560048 58 -0.005847 -0.188362 0.354240 59 0.011050 0.200980 0.507548 60 0.005445 -0.130414 0.144821 61 -0.000690 -0.018392 0.070674 62 0.034329 0.076313 -0.209047 63 0.000210 -0.001353 0.033839 64 -0.001101 0.041600 -0.218745 65 0.009209 -0.018492 0.072211 66 -0.025868 0.075416 -0.203817 67 0.006742 -0.249145 -0.301845 68 -0.016831 0.189915 -0.186202 69 0.007697 -0.248818 -0.357986 70 0.001585 0.155968 -0.120385 71 -0.010850 -0.246759 -0.306941 72 0.017952 0.200001 -0.186769 73 0.002566 0.017209 -0.016905 74 -0.007437 -0.014278 0.101852 75 0.002604 0.013547 -0.013307 76 0.004658 -0.008291 0.111869 77 -0.000710 0.016295 -0.018760 78 0.007733 -0.015910 0.095647 79 -0.000586 0.053433 0.108803 80 0.003434 -0.046501 0.052035 81 -0.000471 0.054622 0.101795 82 -0.000271 -0.041459 0.044541 83 0.003754 0.051848 0.113183 84 -0.001663 -0.048962 0.058634 85 0.000864 -0.009188 0.073371 86 0.001870 0.082940 0.032262 87 -0.002966 -0.005060 0.080526 88 -0.006071 0.081109 0.027239 89 -0.000017 -0.012456 0.079563 90 0.001218 0.081245 0.027888 91 -0.000337 -0.028787 -0.165093 92 -0.002703 -0.004590 -0.119077 93 0.002375 -0.030282 -0.171454 94 0.003607 -0.005889 -0.119053 95 -0.002970 -0.032899 -0.172663 96 -0.001440 0.001139 -0.118526 97 0.000569 0.034567 0.162550 98 0.001571 0.009666 0.179998 99 -0.000334 0.035341 0.162619 100 0.000007 0.010058 0.179703 101 0.000321 0.034263 0.163463 102 0.000048 0.009686 0.180877 103 0.001697 -0.015171 0.040790 104 0.001570 -0.024339 0.017630 105 -0.000924 -0.014973 0.040135 106 -0.000672 -0.023933 0.015618 107 -0.000325 -0.014043 0.039814 108 0.000243 -0.023200 0.018790 109 -0.000288 -0.172092 -0.167372 110 -0.000060 -0.162778 -0.182789 111 -0.000215 -0.171054 -0.167519 112 -0.000315 -0.162667 -0.181894 113 -0.000565 -0.170410 -0.168383 114 -0.000552 -0.163273 -0.182434 115 -0.000175 0.056593 -0.209058 116 -0.000967 0.080281 -0.203622 117 -0.000071 0.056282 -0.208347 118 -0.000684 0.078642 -0.205089 119 -0.000059 0.054068 -0.209945 120 -0.000210 0.079890 -0.203608 121 -0.000053 0.070808 -0.342641 122 -0.000139 0.062197 -0.337777 123 -0.000109 0.071675 -0.337183 124 0.000207 0.063151 -0.334457 125 0.000075 0.070118 -0.350711 126 0.000174 0.060944 -0.349146 127 -0.000017 -0.029340 -0.205049 128 0.000027 -0.030794 -0.207216 129 0.000019 -0.030198 -0.210007 130 -0.000042 -0.031249 -0.209403 131 0.000012 -0.028246 -0.196770 132 -0.000049 -0.029186 -0.195596 133 -0.194657 -2.026054 -0.183270 134 0.213386 -2.045732 -0.194392 135 -0.030854 0.342312 -2.038166 ---------------------------------------- Tot 0.053278 1.102929 -0.639361 ---------------------------------------- Max 2.045732 Res 0.350534 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.045732 constrained Stress-tensor-Voigt (kbar): -17.12 -19.88 -13.49 -0.01 0.93 -0.02 (Free)E + p*V (eV/cell) -118134.4484 Target enthalpy (eV/cell) -118190.1421 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.332 0.939 0.018 0.213 0.372 0.236 0.056 0.037 0.076 0.089 0.054 0.084 0.078 0.080 134 2.338 0.953 0.018 0.212 0.374 0.237 0.055 0.037 0.074 0.088 0.053 0.083 0.077 0.078 135 2.528 1.243 0.007 0.210 0.403 0.234 0.048 0.031 0.050 0.066 0.051 0.065 0.062 0.058 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.682 1.840 -0.028 1.776 1.690 1.632 -0.103 -0.080 -0.070 0.006 0.005 0.004 0.004 0.006 2 6.798 1.841 -0.031 1.672 1.934 1.653 -0.083 -0.148 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.787 1.848 -0.032 1.640 1.915 1.679 -0.067 -0.142 -0.085 0.006 0.006 0.005 0.007 0.007 4 6.717 1.831 -0.022 1.768 1.664 1.705 -0.100 -0.073 -0.082 0.007 0.007 0.005 0.003 0.005 5 6.784 1.849 -0.032 1.640 1.911 1.679 -0.066 -0.141 -0.086 0.006 0.006 0.005 0.007 0.007 6 6.812 1.838 -0.038 1.848 1.707 1.744 -0.132 -0.092 -0.093 0.008 0.008 0.006 0.003 0.006 7 6.649 1.840 -0.021 1.766 1.679 1.594 -0.095 -0.076 -0.061 0.005 0.004 0.004 0.004 0.005 8 6.798 1.840 -0.031 1.679 1.930 1.651 -0.085 -0.147 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.654 1.839 -0.022 1.767 1.682 1.600 -0.096 -0.076 -0.063 0.005 0.005 0.004 0.004 0.005 10 6.797 1.841 -0.031 1.678 1.929 1.652 -0.084 -0.147 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.783 1.849 -0.032 1.640 1.910 1.679 -0.066 -0.141 -0.086 0.006 0.006 0.005 0.007 0.007 12 6.812 1.837 -0.038 1.848 1.706 1.744 -0.132 -0.091 -0.093 0.008 0.008 0.006 0.003 0.006 25 6.821 1.859 -0.046 1.802 1.724 1.761 -0.113 -0.097 -0.104 0.007 0.008 0.006 0.008 0.007 26 6.799 1.858 -0.041 1.742 1.748 1.766 -0.099 -0.105 -0.104 0.006 0.007 0.006 0.008 0.006 27 6.818 1.858 -0.045 1.806 1.712 1.767 -0.112 -0.096 -0.105 0.007 0.008 0.006 0.007 0.006 28 6.816 1.858 -0.044 1.747 1.767 1.769 -0.101 -0.109 -0.106 0.006 0.007 0.006 0.008 0.007 29 6.822 1.859 -0.046 1.802 1.726 1.761 -0.113 -0.098 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.799 1.858 -0.041 1.742 1.748 1.767 -0.099 -0.105 -0.104 0.006 0.007 0.006 0.008 0.006 31 6.817 1.858 -0.044 1.749 1.787 1.745 -0.102 -0.113 -0.098 0.006 0.008 0.006 0.008 0.006 32 6.833 1.859 -0.047 1.791 1.719 1.789 -0.111 -0.092 -0.112 0.007 0.008 0.006 0.008 0.007 33 6.815 1.858 -0.043 1.744 1.788 1.746 -0.101 -0.113 -0.099 0.006 0.008 0.005 0.008 0.006 34 6.842 1.859 -0.048 1.794 1.727 1.790 -0.112 -0.092 -0.113 0.007 0.008 0.007 0.008 0.007 35 6.815 1.858 -0.043 1.744 1.788 1.746 -0.101 -0.113 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.841 1.859 -0.048 1.793 1.727 1.790 -0.112 -0.092 -0.113 0.007 0.008 0.007 0.008 0.007 49 6.829 1.854 -0.043 1.778 1.747 1.774 -0.107 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.823 1.854 -0.042 1.768 1.760 1.763 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.043 1.778 1.747 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.823 1.854 -0.042 1.768 1.760 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 1.778 1.752 1.774 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.821 1.854 -0.042 1.767 1.759 1.762 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.820 1.855 -0.042 1.757 1.763 1.767 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.833 1.855 -0.044 1.776 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.041 1.755 1.758 1.767 -0.102 -0.107 -0.103 0.006 0.007 0.006 0.008 0.007 58 6.827 1.855 -0.043 1.772 1.759 1.766 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.820 1.855 -0.042 1.757 1.763 1.767 -0.102 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.833 1.855 -0.044 1.776 1.758 1.772 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.766 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.231 0.382 0.261 1.980 1.970 1.967 1.982 1.964 0.006 0.009 0.009 0.006 0.005 0.242 0.243 0.204 14 11.198 0.375 0.232 1.963 1.984 1.973 1.979 1.972 0.006 0.003 0.008 0.007 0.007 0.194 0.238 0.256 15 11.216 0.379 0.254 1.980 1.971 1.967 1.983 1.964 0.007 0.009 0.009 0.006 0.006 0.238 0.243 0.203 16 11.194 0.371 0.237 1.967 1.984 1.974 1.975 1.968 0.006 0.003 0.008 0.008 0.006 0.199 0.236 0.252 17 11.229 0.379 0.262 1.980 1.970 1.967 1.982 1.964 0.006 0.009 0.009 0.006 0.005 0.242 0.243 0.204 18 11.199 0.377 0.231 1.963 1.984 1.974 1.979 1.972 0.006 0.003 0.008 0.007 0.007 0.194 0.237 0.256 19 11.167 0.331 0.236 1.966 1.979 1.975 1.980 1.972 0.007 0.005 0.008 0.005 0.007 0.235 0.232 0.229 20 11.153 0.330 0.286 1.979 1.979 1.959 1.974 1.979 0.003 0.007 0.007 0.008 0.004 0.209 0.212 0.216 21 11.169 0.328 0.238 1.966 1.980 1.975 1.978 1.971 0.007 0.005 0.008 0.005 0.007 0.236 0.234 0.231 22 11.154 0.331 0.280 1.979 1.978 1.958 1.973 1.978 0.004 0.007 0.007 0.008 0.005 0.208 0.213 0.225 23 11.168 0.327 0.238 1.966 1.980 1.975 1.978 1.971 0.007 0.005 0.008 0.005 0.007 0.236 0.234 0.231 24 11.156 0.334 0.277 1.979 1.978 1.959 1.973 1.978 0.004 0.007 0.007 0.008 0.005 0.208 0.214 0.225 37 11.175 0.342 0.233 1.978 1.979 1.973 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.225 0.230 0.232 38 11.194 0.382 0.210 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.227 39 11.174 0.342 0.233 1.978 1.979 1.973 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.225 0.230 0.232 40 11.194 0.382 0.210 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.227 41 11.171 0.335 0.236 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.225 0.231 0.232 42 11.200 0.386 0.209 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.228 43 11.197 0.374 0.218 1.975 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.222 0.228 0.241 44 11.178 0.326 0.245 1.978 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.236 0.235 0.224 45 11.197 0.374 0.218 1.975 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.222 0.228 0.241 46 11.176 0.324 0.246 1.978 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.236 0.235 0.224 47 11.205 0.386 0.212 1.974 1.980 1.976 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.222 0.228 0.242 48 11.172 0.330 0.240 1.978 1.980 1.974 1.980 1.975 0.006 0.005 0.006 0.005 0.005 0.234 0.232 0.223 61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 62 11.167 0.321 0.243 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.232 63 11.169 0.328 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.165 0.318 0.244 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.232 65 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 66 11.167 0.321 0.243 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.232 67 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.225 68 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 69 11.178 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.233 0.226 70 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.229 0.231 71 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.225 72 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 cgvc: Finished line minimization 2. Mean atomic displacement = 0.0474 * Maximum dynamic memory allocated = 292 MB siesta: ============================== Begin CG move = 9 ============================== outcoor: Atomic coordinates (fractional): 0.48399712 0.43800729 0.38509922 2 1 O 0.48428381 0.90989081 0.37673714 2 2 O 0.98441808 0.16411799 0.37765713 2 3 O 0.98443484 0.64179599 0.38179375 2 4 O 0.64929471 0.16277892 0.37716979 2 5 O 0.64848887 0.64256546 0.38295423 2 6 O 0.81011522 0.43890673 0.38649020 2 7 O 0.81614630 0.91647483 0.37557270 2 8 O 0.15957663 0.43863558 0.38613286 2 9 O 0.15261846 0.91636691 0.37584298 2 10 O 0.31939265 0.16280505 0.37717342 2 11 O 0.31991795 0.64248432 0.38289895 2 12 O 0.64617322 0.32155437 0.36423768 3 13 Zn 0.65143071 0.83710895 0.36731015 3 14 Zn 0.98398445 0.32561320 0.36627991 3 15 Zn 0.98447991 0.84550196 0.36545950 3 16 Zn 0.32219727 0.32154601 0.36418775 3 17 Zn 0.31723408 0.83721520 0.36734208 3 18 Zn 0.48428556 0.07797820 0.36605136 3 19 Zn 0.48432072 0.59230259 0.36042235 3 20 Zn 0.15130310 0.08494921 0.36585362 3 21 Zn 0.15362765 0.59706457 0.36126319 3 22 Zn 0.81755007 0.08528230 0.36583031 3 23 Zn 0.81478788 0.59684768 0.36141526 3 24 Zn 0.65100937 0.33390334 0.32343623 2 25 O 0.65119987 0.82493579 0.32404440 2 26 O 0.98433993 0.33893198 0.32521016 2 27 O 0.98443637 0.82644923 0.32295922 2 28 O 0.31775063 0.33391978 0.32338048 2 29 O 0.31745105 0.82501305 0.32409017 2 30 O 0.48442170 0.08086854 0.32220600 2 31 O 0.48437468 0.58046868 0.32072983 2 32 O 0.14960074 0.08322893 0.32201027 2 33 O 0.15209127 0.57972636 0.32073315 2 34 O 0.81909624 0.08330398 0.32198457 2 35 O 0.81664418 0.57969524 0.32086400 2 36 O 0.81815201 0.41154677 0.30863205 3 37 Zn 0.81721809 0.91343231 0.30963969 3 38 Zn 0.15056718 0.41153861 0.30864162 3 39 Zn 0.15152584 0.91343798 0.30961522 3 40 Zn 0.48436425 0.41124300 0.30833215 3 41 Zn 0.48435890 0.91196187 0.30974023 3 42 Zn 0.65094535 0.16170615 0.30860814 3 43 Zn 0.65148626 0.66720249 0.30694949 3 44 Zn 0.31778932 0.16169662 0.30866504 3 45 Zn 0.31735462 0.66740250 0.30696560 3 46 Zn 0.98439450 0.16884090 0.30908646 3 47 Zn 0.98431329 0.66515202 0.30751202 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31924161 0.50841792 0.40441531 1 133 Al 0.64729991 0.50911916 0.40464881 1 134 Al 0.98498091 0.52192809 0.40651923 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.9823 D Electric field for dipole correction = 0.000000 0.000000 0.001377 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.3384 -118191.1758 -118191.1972 0.3110 -4.4766 Dipole moment in unit cell = 0.0000 0.0000 1.1540 D Electric field for dipole correction = 0.000000 0.000000 -0.000319 Ry/Bohr/e siesta: 2 -118197.3089 -118189.9168 -118189.9367 0.7906 -4.0113 Dipole moment in unit cell = 0.0000 0.0000 -4.0218 D Electric field for dipole correction = 0.000000 0.000000 0.001112 Ry/Bohr/e siesta: 3 -118191.0732 -118191.1609 -118191.2305 0.0960 -4.5032 Dipole moment in unit cell = 0.0000 0.0000 -3.7581 D Electric field for dipole correction = 0.000000 0.000000 0.001039 Ry/Bohr/e siesta: 4 -118191.0575 -118191.1397 -118191.1615 0.0919 -4.4794 Dipole moment in unit cell = 0.0000 0.0000 -3.7454 D Electric field for dipole correction = 0.000000 0.000000 0.001035 Ry/Bohr/e siesta: 5 -118191.0470 -118191.1270 -118191.1526 0.0869 -4.4796 Dipole moment in unit cell = 0.0000 0.0000 -4.5215 D Electric field for dipole correction = 0.000000 0.000000 0.001250 Ry/Bohr/e siesta: 6 -118191.0196 -118191.0029 -118191.0277 0.0495 -4.5131 Dipole moment in unit cell = 0.0000 0.0000 -4.3914 D Electric field for dipole correction = 0.000000 0.000000 0.001214 Ry/Bohr/e siesta: 7 -118191.0257 -118190.9836 -118191.0072 0.0314 -4.5215 Dipole moment in unit cell = 0.0000 0.0000 -4.5951 D Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e siesta: 8 -118191.0296 -118190.9663 -118190.9892 0.0594 -4.5041 Dipole moment in unit cell = 0.0000 0.0000 -4.2824 D Electric field for dipole correction = 0.000000 0.000000 0.001184 Ry/Bohr/e siesta: 9 -118191.0010 -118190.9133 -118190.9359 0.0198 -4.5221 Dipole moment in unit cell = 0.0000 0.0000 -4.3156 D Electric field for dipole correction = 0.000000 0.000000 0.001193 Ry/Bohr/e siesta: 10 -118190.9990 -118190.9115 -118190.9301 0.0201 -4.5270 Dipole moment in unit cell = 0.0000 0.0000 -4.3722 D Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e siesta: 11 -118190.9813 -118190.9211 -118190.9404 0.0098 -4.5614 Dipole moment in unit cell = 0.0000 0.0000 -4.3035 D Electric field for dipole correction = 0.000000 0.000000 0.001190 Ry/Bohr/e siesta: 12 -118190.9827 -118190.9186 -118190.9426 0.0120 -4.5622 Dipole moment in unit cell = 0.0000 0.0000 -4.3206 D Electric field for dipole correction = 0.000000 0.000000 0.001194 Ry/Bohr/e siesta: 13 -118190.9818 -118190.9212 -118190.9436 0.0089 -4.5624 Dipole moment in unit cell = 0.0000 0.0000 -4.3197 D Electric field for dipole correction = 0.000000 0.000000 0.001194 Ry/Bohr/e siesta: 14 -118190.9827 -118190.9405 -118190.9633 0.0068 -4.5446 Dipole moment in unit cell = 0.0000 0.0000 -4.3190 D Electric field for dipole correction = 0.000000 0.000000 0.001194 Ry/Bohr/e siesta: 15 -118190.9827 -118190.9413 -118190.9620 0.0067 -4.5447 Dipole moment in unit cell = 0.0000 0.0000 -4.3276 D Electric field for dipole correction = 0.000000 0.000000 0.001196 Ry/Bohr/e siesta: 16 -118190.9812 -118190.9636 -118190.9843 0.0044 -4.5495 Dipole moment in unit cell = 0.0000 0.0000 -4.3279 D Electric field for dipole correction = 0.000000 0.000000 0.001196 Ry/Bohr/e siesta: 17 -118190.9811 -118190.9638 -118190.9855 0.0043 -4.5496 Dipole moment in unit cell = 0.0000 0.0000 -4.3328 D Electric field for dipole correction = 0.000000 0.000000 0.001198 Ry/Bohr/e siesta: 18 -118190.9807 -118190.9741 -118190.9958 0.0018 -4.5519 Dipole moment in unit cell = 0.0000 0.0000 -4.3301 D Electric field for dipole correction = 0.000000 0.000000 0.001197 Ry/Bohr/e siesta: 19 -118190.9808 -118190.9742 -118190.9961 0.0020 -4.5513 Dipole moment in unit cell = 0.0000 0.0000 -4.3358 D Electric field for dipole correction = 0.000000 0.000000 0.001198 Ry/Bohr/e siesta: 20 -118190.9803 -118190.9785 -118191.0003 0.0008 -4.5518 Dipole moment in unit cell = 0.0000 0.0000 -4.3369 D Electric field for dipole correction = 0.000000 0.000000 0.001199 Ry/Bohr/e siesta: 21 -118190.9803 -118190.9786 -118191.0008 0.0007 -4.5519 Dipole moment in unit cell = 0.0000 0.0000 -4.3380 D Electric field for dipole correction = 0.000000 0.000000 0.001199 Ry/Bohr/e siesta: 22 -118190.9802 -118190.9789 -118191.0011 0.0006 -4.5520 Dipole moment in unit cell = 0.0000 0.0000 -4.3404 D Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e siesta: 23 -118190.9803 -118190.9800 -118191.0023 0.0005 -4.5519 Dipole moment in unit cell = 0.0000 0.0000 -4.3431 D Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e siesta: E_KS(eV) = -118190.9811 siesta: Atomic forces (eV/Ang): 1 0.007174 -0.131392 0.560485 2 0.028382 0.135221 0.226755 3 0.009427 0.763100 0.148481 4 0.002761 0.373184 0.077740 5 -0.048496 0.686806 0.123631 6 -0.052594 0.117042 0.133701 7 0.010296 0.108945 0.470674 8 0.254961 -0.191978 0.290422 9 -0.055522 0.062082 0.459698 10 -0.261661 -0.192932 0.260033 11 0.046403 0.688031 0.117815 12 0.044039 0.112671 0.133593 13 0.207704 -0.725447 0.128892 14 -0.081247 -0.099044 0.063025 15 0.024479 -0.331662 0.161526 16 0.005071 0.042787 0.189568 17 -0.234600 -0.743430 0.105509 18 0.055769 -0.126785 0.062634 19 0.015212 -0.245999 0.039368 20 -0.007236 0.567688 -0.301351 21 -0.013927 -0.177188 -0.015196 22 -0.175082 0.191932 -0.666497 23 -0.001210 -0.171903 -0.019980 24 0.180424 0.186677 -0.695578 25 -0.041700 0.002442 0.287953 26 0.021467 0.070715 0.051841 27 0.000416 -0.127496 0.226035 28 -0.000857 -0.057452 0.193551 29 0.039230 -0.005945 0.297412 30 -0.020306 0.081660 0.049418 31 -0.002763 0.011621 0.032430 32 0.001622 -0.005125 0.135791 33 0.017435 0.018932 0.046388 34 -0.025343 0.194019 0.636917 35 -0.013299 0.023125 0.044239 36 0.025051 0.188058 0.627054 37 -0.074634 0.055166 -0.226703 38 -0.038568 -0.004463 0.024542 39 0.072494 0.046324 -0.242736 40 0.039614 -0.006631 0.021160 41 0.007044 0.141258 -0.260521 42 -0.000645 0.012736 0.022799 43 0.006800 0.019206 -0.079721 44 -0.049768 0.196138 -0.068237 45 -0.003174 0.020232 -0.093069 46 0.046690 0.213995 -0.058042 47 -0.002312 -0.043315 -0.120838 48 -0.004927 0.029191 -0.359890 49 0.017136 -0.002949 0.331904 50 -0.037290 -0.119661 0.360773 51 -0.022383 -0.007913 0.330353 52 0.035963 -0.114557 0.359692 53 0.005100 0.027868 0.167410 54 0.002279 -0.144526 0.423428 55 -0.014403 0.192463 0.488413 56 -0.012291 -0.090396 0.051792 57 -0.004490 0.277542 0.527187 58 -0.007272 -0.125971 0.134710 59 0.012249 0.188695 0.491863 60 0.016091 -0.089088 0.008949 61 0.000986 -0.010819 0.062878 62 0.023366 0.051118 -0.183816 63 0.001282 0.001060 0.028065 64 -0.001712 0.039041 -0.202093 65 0.006409 -0.011100 0.062774 66 -0.014315 0.051078 -0.176735 67 -0.008628 -0.218723 -0.301405 68 -0.013476 0.166753 -0.204604 69 0.007472 -0.215351 -0.345407 70 0.001212 0.142120 -0.149517 71 0.004740 -0.217031 -0.305022 72 0.014986 0.178023 -0.205458 73 0.001965 0.013673 -0.009986 74 -0.006603 -0.009320 0.093812 75 0.002442 0.010996 -0.005959 76 0.004757 -0.006755 0.103948 77 0.000034 0.012784 -0.011576 78 0.006762 -0.011014 0.087567 79 0.001629 0.046408 0.100405 80 0.002793 -0.039083 0.053785 81 -0.000473 0.047294 0.089694 82 -0.000228 -0.035321 0.048238 83 0.001514 0.045019 0.104578 84 -0.001087 -0.041713 0.060473 85 0.000787 0.000059 0.072089 86 0.001866 0.075858 0.033938 87 -0.003148 0.003113 0.078261 88 -0.006196 0.074746 0.031314 89 0.000240 -0.004246 0.077549 90 0.001350 0.074852 0.031791 91 -0.001420 -0.028754 -0.158242 92 -0.002139 -0.006445 -0.122237 93 0.003380 -0.030285 -0.164583 94 0.003073 -0.007640 -0.122140 95 -0.002890 -0.032515 -0.168103 96 -0.001467 -0.001102 -0.121160 97 0.000613 0.032380 0.163295 98 0.001629 0.011496 0.178629 99 -0.000300 0.032918 0.163031 100 0.000013 0.012008 0.178280 101 0.000246 0.032090 0.164151 102 -0.000022 0.011543 0.179512 103 0.001540 -0.015344 0.038216 104 0.001635 -0.023845 0.019138 105 -0.000941 -0.015211 0.037607 106 -0.000676 -0.023325 0.017154 107 -0.000181 -0.014237 0.037274 108 0.000174 -0.022683 0.020312 109 -0.000276 -0.171282 -0.168204 110 -0.000050 -0.163731 -0.181634 111 -0.000306 -0.170221 -0.168319 112 -0.000323 -0.163634 -0.180710 113 -0.000483 -0.169574 -0.169162 114 -0.000548 -0.164250 -0.181250 115 -0.000184 0.058433 -0.208120 116 -0.000973 0.078614 -0.203902 117 -0.000040 0.058178 -0.207593 118 -0.000673 0.076976 -0.205290 119 -0.000075 0.055969 -0.209205 120 -0.000221 0.078220 -0.203812 121 -0.000064 0.070103 -0.342636 122 -0.000143 0.062805 -0.338046 123 -0.000114 0.070960 -0.337196 124 0.000196 0.063773 -0.334754 125 0.000090 0.069414 -0.350717 126 0.000193 0.061568 -0.349423 127 -0.000017 -0.029393 -0.204835 128 0.000026 -0.030707 -0.207038 129 0.000019 -0.030250 -0.209797 130 -0.000045 -0.031165 -0.209226 131 0.000013 -0.028296 -0.196559 132 -0.000045 -0.029101 -0.195419 133 -0.038098 0.045013 -0.528811 134 0.126936 -0.030205 -0.567224 135 -0.024069 -0.483358 -0.308964 ---------------------------------------- Tot 0.044499 1.243729 -0.588935 ---------------------------------------- Max 0.763100 Res 0.180285 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.763100 constrained Stress-tensor-Voigt (kbar): -19.07 -18.33 -10.78 -0.00 -0.63 -0.03 (Free)E + p*V (eV/cell) -118137.8684 Target enthalpy (eV/cell) -118191.0034 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.374 0.964 0.017 0.217 0.367 0.228 0.065 0.040 0.079 0.089 0.059 0.087 0.079 0.083 134 2.380 0.977 0.016 0.217 0.368 0.229 0.064 0.040 0.077 0.088 0.058 0.086 0.078 0.081 135 2.456 1.139 0.012 0.206 0.391 0.230 0.051 0.035 0.058 0.075 0.051 0.076 0.068 0.063 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.697 1.836 -0.031 1.788 1.711 1.633 -0.106 -0.085 -0.074 0.006 0.005 0.005 0.004 0.006 2 6.798 1.841 -0.031 1.681 1.929 1.650 -0.085 -0.148 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.773 1.852 -0.032 1.625 1.915 1.676 -0.069 -0.141 -0.082 0.006 0.006 0.004 0.006 0.007 4 6.776 1.838 -0.034 1.807 1.701 1.721 -0.116 -0.084 -0.088 0.008 0.008 0.006 0.003 0.006 5 6.775 1.851 -0.032 1.628 1.914 1.677 -0.069 -0.142 -0.083 0.006 0.006 0.004 0.007 0.007 6 6.760 1.831 -0.029 1.793 1.685 1.733 -0.114 -0.081 -0.089 0.008 0.008 0.005 0.003 0.006 7 6.665 1.835 -0.024 1.772 1.700 1.602 -0.099 -0.079 -0.066 0.006 0.005 0.004 0.004 0.005 8 6.795 1.841 -0.030 1.676 1.931 1.650 -0.084 -0.147 -0.070 0.007 0.006 0.004 0.006 0.006 9 6.672 1.835 -0.025 1.774 1.704 1.609 -0.100 -0.080 -0.068 0.006 0.005 0.004 0.004 0.005 10 6.794 1.842 -0.030 1.676 1.929 1.649 -0.084 -0.147 -0.070 0.007 0.006 0.004 0.006 0.006 11 6.775 1.851 -0.032 1.629 1.913 1.677 -0.069 -0.142 -0.083 0.006 0.006 0.004 0.007 0.007 12 6.759 1.831 -0.029 1.792 1.685 1.733 -0.113 -0.080 -0.089 0.008 0.008 0.005 0.003 0.006 25 6.813 1.859 -0.045 1.802 1.714 1.758 -0.112 -0.097 -0.102 0.007 0.007 0.006 0.007 0.007 26 6.801 1.858 -0.041 1.744 1.751 1.765 -0.098 -0.106 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.810 1.858 -0.044 1.805 1.706 1.761 -0.111 -0.097 -0.102 0.007 0.007 0.006 0.007 0.006 28 6.813 1.858 -0.043 1.749 1.760 1.769 -0.101 -0.108 -0.106 0.006 0.007 0.006 0.008 0.007 29 6.814 1.859 -0.045 1.802 1.716 1.758 -0.112 -0.097 -0.102 0.007 0.007 0.006 0.007 0.007 30 6.801 1.858 -0.041 1.744 1.751 1.765 -0.098 -0.106 -0.104 0.006 0.007 0.006 0.008 0.007 31 6.813 1.858 -0.043 1.747 1.786 1.742 -0.101 -0.112 -0.097 0.006 0.008 0.006 0.008 0.006 32 6.825 1.859 -0.045 1.784 1.716 1.789 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.812 1.858 -0.043 1.743 1.787 1.744 -0.101 -0.112 -0.098 0.006 0.008 0.005 0.008 0.006 34 6.824 1.859 -0.045 1.781 1.725 1.782 -0.107 -0.098 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.812 1.858 -0.043 1.743 1.788 1.744 -0.101 -0.112 -0.098 0.006 0.008 0.005 0.008 0.006 36 6.823 1.859 -0.045 1.781 1.724 1.782 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.008 0.007 49 6.830 1.854 -0.043 1.777 1.751 1.773 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.822 1.854 -0.042 1.768 1.759 1.763 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.830 1.854 -0.043 1.777 1.751 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.768 1.759 1.763 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.834 1.853 -0.043 1.779 1.754 1.775 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.821 1.854 -0.042 1.767 1.758 1.762 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.821 1.855 -0.042 1.759 1.762 1.767 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.835 1.855 -0.044 1.776 1.761 1.773 -0.108 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.041 1.756 1.759 1.767 -0.102 -0.107 -0.104 0.006 0.008 0.006 0.008 0.007 58 6.832 1.855 -0.043 1.773 1.762 1.770 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.821 1.855 -0.042 1.758 1.762 1.767 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.776 1.760 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.257 0.428 0.244 1.980 1.972 1.968 1.982 1.966 0.007 0.009 0.009 0.006 0.005 0.240 0.245 0.197 14 11.194 0.368 0.235 1.963 1.984 1.973 1.978 1.971 0.006 0.003 0.008 0.007 0.007 0.196 0.239 0.256 15 11.257 0.445 0.228 1.980 1.972 1.969 1.983 1.966 0.007 0.009 0.009 0.006 0.006 0.236 0.244 0.196 16 11.205 0.382 0.235 1.966 1.984 1.974 1.976 1.969 0.006 0.003 0.008 0.008 0.006 0.192 0.238 0.257 17 11.255 0.425 0.245 1.980 1.972 1.968 1.982 1.966 0.007 0.009 0.009 0.006 0.005 0.240 0.245 0.197 18 11.194 0.367 0.235 1.963 1.984 1.973 1.978 1.971 0.006 0.003 0.008 0.007 0.007 0.196 0.239 0.256 19 11.168 0.331 0.236 1.966 1.979 1.975 1.979 1.971 0.007 0.005 0.008 0.005 0.007 0.236 0.234 0.228 20 11.159 0.341 0.279 1.977 1.978 1.963 1.975 1.980 0.003 0.007 0.007 0.008 0.005 0.202 0.215 0.221 21 11.168 0.327 0.238 1.967 1.980 1.975 1.977 1.970 0.007 0.005 0.008 0.006 0.007 0.236 0.236 0.230 22 11.169 0.355 0.268 1.978 1.979 1.966 1.974 1.977 0.004 0.006 0.008 0.008 0.005 0.202 0.217 0.223 23 11.167 0.327 0.239 1.967 1.980 1.975 1.977 1.970 0.007 0.005 0.008 0.006 0.007 0.236 0.236 0.230 24 11.169 0.357 0.267 1.977 1.979 1.966 1.974 1.977 0.004 0.007 0.008 0.008 0.005 0.202 0.217 0.223 37 11.164 0.327 0.240 1.977 1.980 1.973 1.978 1.975 0.005 0.005 0.006 0.005 0.005 0.227 0.231 0.230 38 11.196 0.385 0.208 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.226 39 11.164 0.326 0.240 1.977 1.980 1.973 1.978 1.975 0.005 0.005 0.006 0.005 0.005 0.227 0.231 0.230 40 11.196 0.385 0.209 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.226 41 11.163 0.323 0.242 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.226 0.232 0.230 42 11.203 0.390 0.207 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.228 43 11.195 0.373 0.218 1.975 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.228 0.241 44 11.171 0.317 0.250 1.977 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.235 0.234 0.226 45 11.195 0.373 0.218 1.975 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.228 0.241 46 11.170 0.315 0.250 1.977 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.226 47 11.201 0.382 0.214 1.974 1.980 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.221 0.228 0.241 48 11.170 0.321 0.245 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.234 0.234 0.226 61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 62 11.165 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.232 63 11.169 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.163 0.317 0.245 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.232 65 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 66 11.165 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.232 67 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.231 69 11.178 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.233 0.226 70 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.230 0.231 71 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 72 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.231 85 11.171 0.321 0.243 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 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 295 MB siesta: ============================== Begin CG move = 10 ============================== outcoor: Atomic coordinates (fractional): 0.48399486 0.43792908 0.38502815 2 1 O 0.48429533 0.90993671 0.37672088 2 2 O 0.98441196 0.16436137 0.37762530 2 3 O 0.98442761 0.64203989 0.38173888 2 4 O 0.64930344 0.16296786 0.37714487 2 5 O 0.64856853 0.64216981 0.38298594 2 6 O 0.81015869 0.43874180 0.38642271 2 7 O 0.81617394 0.91649985 0.37555173 2 8 O 0.15953132 0.43848404 0.38606669 2 9 O 0.15258183 0.91640995 0.37582119 2 10 O 0.31938916 0.16300711 0.37715021 2 11 O 0.31982175 0.64207836 0.38293156 2 12 O 0.64614212 0.32133306 0.36420123 3 13 Zn 0.65144216 0.83707317 0.36730180 3 14 Zn 0.98397335 0.32541070 0.36623766 3 15 Zn 0.98447995 0.84567170 0.36544005 3 16 Zn 0.32223865 0.32132989 0.36415049 3 17 Zn 0.31721503 0.83717278 0.36733269 3 18 Zn 0.48429968 0.07795074 0.36603542 3 19 Zn 0.48433423 0.59223589 0.36039675 3 20 Zn 0.15125284 0.08493646 0.36583708 3 21 Zn 0.15382014 0.59698820 0.36118512 3 22 Zn 0.81758126 0.08528713 0.36581465 3 23 Zn 0.81460671 0.59677454 0.36133826 3 24 Zn 0.65102657 0.33384505 0.32347043 2 25 O 0.65118988 0.82498268 0.32404698 2 26 O 0.98434200 0.33888153 0.32527573 2 27 O 0.98443656 0.82648161 0.32295948 2 28 O 0.31773076 0.33385868 0.32341455 2 29 O 0.31746074 0.82505585 0.32409216 2 30 O 0.48442109 0.08083264 0.32220911 2 31 O 0.48437582 0.58048854 0.32076197 2 32 O 0.14960169 0.08319770 0.32201411 2 33 O 0.15208761 0.57974917 0.32081935 2 34 O 0.81909483 0.08327157 0.32198792 2 35 O 0.81664744 0.57971519 0.32094588 2 36 O 0.81814469 0.41153920 0.30863702 3 37 Zn 0.81721941 0.91347275 0.30963686 3 38 Zn 0.15056946 0.41152896 0.30864753 3 39 Zn 0.15152440 0.91347603 0.30961298 3 40 Zn 0.48436833 0.41123902 0.30834449 3 41 Zn 0.48435871 0.91200667 0.30973906 3 42 Zn 0.65094713 0.16168718 0.30861348 3 43 Zn 0.65148957 0.66712530 0.30696064 3 44 Zn 0.31779087 0.16168328 0.30867108 3 45 Zn 0.31734976 0.66732521 0.30697682 3 46 Zn 0.98439132 0.16885413 0.30909519 3 47 Zn 0.98431614 0.66512104 0.30754194 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31928924 0.50889263 0.40445524 1 133 Al 0.64724517 0.50960077 0.40468965 1 134 Al 0.98499120 0.52179688 0.40665646 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.3131 D Electric field for dipole correction = 0.000000 0.000000 0.001192 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118190.9883 -118190.9525 -118190.9747 0.0234 -4.5492 Dipole moment in unit cell = 0.0000 0.0000 -4.8204 D Electric field for dipole correction = 0.000000 0.000000 0.001332 Ry/Bohr/e siesta: 2 -118191.0245 -118190.9774 -118190.9982 0.1089 -4.5058 Dipole moment in unit cell = 0.0000 0.0000 -4.3717 D Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e siesta: 3 -118190.9851 -118190.9564 -118190.9770 0.0204 -4.5519 Dipole moment in unit cell = 0.0000 0.0000 -4.4087 D Electric field for dipole correction = 0.000000 0.000000 0.001219 Ry/Bohr/e siesta: 4 -118190.9839 -118190.9605 -118190.9829 0.0175 -4.5524 Dipole moment in unit cell = 0.0000 0.0000 -4.3390 D Electric field for dipole correction = 0.000000 0.000000 0.001199 Ry/Bohr/e siesta: 5 -118190.9877 -118190.9729 -118190.9961 0.0085 -4.5442 Dipole moment in unit cell = 0.0000 0.0000 -4.3484 D Electric field for dipole correction = 0.000000 0.000000 0.001202 Ry/Bohr/e siesta: 6 -118190.9872 -118190.9728 -118190.9933 0.0086 -4.5452 Dipole moment in unit cell = 0.0000 0.0000 -4.3608 D Electric field for dipole correction = 0.000000 0.000000 0.001205 Ry/Bohr/e siesta: 7 -118190.9854 -118190.9783 -118190.9990 0.0045 -4.5513 Dipole moment in unit cell = 0.0000 0.0000 -4.3689 D Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e siesta: 8 -118190.9848 -118190.9810 -118191.0029 0.0025 -4.5534 Dipole moment in unit cell = 0.0000 0.0000 -4.3694 D Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e siesta: 9 -118190.9850 -118190.9843 -118191.0067 0.0006 -4.5501 Dipole moment in unit cell = 0.0000 0.0000 -4.3707 D Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e siesta: 10 -118190.9849 -118190.9845 -118191.0066 0.0005 -4.5500 Dipole moment in unit cell = 0.0000 0.0000 -4.3737 D Electric field for dipole correction = 0.000000 0.000000 0.001209 Ry/Bohr/e siesta: 11 -118190.9847 -118190.9846 -118191.0067 0.0002 -4.5507 Dipole moment in unit cell = 0.0000 0.0000 -4.3736 D Electric field for dipole correction = 0.000000 0.000000 0.001209 Ry/Bohr/e siesta: E_KS(eV) = -118190.9847 siesta: Atomic forces (eV/Ang): 1 0.006532 -0.115837 0.579507 2 0.023863 0.117427 0.227644 3 0.010496 0.677415 0.164312 4 0.004288 0.278012 0.132305 5 -0.047266 0.604418 0.134594 6 -0.065952 0.224404 0.087144 7 -0.005816 0.136602 0.495557 8 0.233633 -0.184908 0.294068 9 -0.037567 0.088051 0.486974 10 -0.237668 -0.190451 0.265690 11 0.044324 0.601537 0.126649 12 0.060767 0.214216 0.088082 13 0.203988 -0.645128 0.160293 14 -0.080231 -0.089246 0.068831 15 0.026422 -0.256797 0.196041 16 0.005965 -0.004033 0.203574 17 -0.232228 -0.658535 0.135481 18 0.058414 -0.111729 0.070000 19 0.011197 -0.225044 0.051412 20 -0.010040 0.543970 -0.251153 21 0.001816 -0.164481 0.006212 22 -0.227621 0.184493 -0.528003 23 -0.013571 -0.158407 -0.000531 24 0.230937 0.182424 -0.554267 25 -0.043589 0.013443 0.236598 26 0.022337 0.056244 0.043190 27 -0.000347 -0.110008 0.154531 28 -0.000973 -0.059309 0.179319 29 0.041882 0.006371 0.244635 30 -0.021197 0.067373 0.041825 31 -0.002387 0.018605 0.027224 32 0.001326 -0.010168 0.095471 33 0.016450 0.025112 0.039406 34 -0.021550 0.177466 0.540943 35 -0.012358 0.029158 0.037701 36 0.020938 0.173303 0.534211 37 -0.068323 0.054342 -0.213789 38 -0.036830 -0.014351 0.025878 39 0.066837 0.048026 -0.230991 40 0.038032 -0.014820 0.022378 41 0.006165 0.133097 -0.250425 42 -0.000549 0.001306 0.022535 43 0.008798 0.023590 -0.079088 44 -0.047646 0.201437 -0.073143 45 -0.003648 0.022375 -0.091020 46 0.043499 0.219597 -0.061360 47 -0.001669 -0.041188 -0.120247 48 -0.005484 0.031425 -0.377215 49 0.017639 -0.001221 0.339592 50 -0.037777 -0.119451 0.358139 51 -0.022981 -0.005970 0.338492 52 0.036473 -0.114392 0.357243 53 0.005128 0.029053 0.175679 54 0.002278 -0.144688 0.421901 55 -0.014263 0.193290 0.489512 56 -0.011766 -0.092940 0.060436 57 -0.004546 0.279208 0.529433 58 -0.007169 -0.129919 0.149687 59 0.012126 0.189520 0.493035 60 0.015511 -0.091649 0.017991 61 0.000842 -0.011417 0.063210 62 0.024067 0.052889 -0.185429 63 0.001211 0.000779 0.028279 64 -0.001678 0.039279 -0.203190 65 0.006624 -0.011686 0.063217 66 -0.015056 0.052795 -0.178471 67 -0.007575 -0.220775 -0.301442 68 -0.013687 0.168276 -0.203518 69 0.007488 -0.217567 -0.346194 70 0.001239 0.143118 -0.147793 71 0.003673 -0.219037 -0.305157 72 0.015162 0.179474 -0.204347 73 0.002033 0.014033 -0.010260 74 -0.006589 -0.009757 0.094684 75 0.002452 0.011294 -0.006311 76 0.004733 -0.006956 0.104790 77 -0.000043 0.013134 -0.011864 78 0.006789 -0.011457 0.088456 79 0.001481 0.046930 0.101330 80 0.002817 -0.039647 0.053803 81 -0.000494 0.047839 0.090916 82 -0.000213 -0.035841 0.048160 83 0.001699 0.045535 0.105505 84 -0.001093 -0.042281 0.060491 85 0.000792 -0.000617 0.072045 86 0.001865 0.076378 0.033681 87 -0.003128 0.002508 0.078301 88 -0.006176 0.075214 0.030931 89 0.000213 -0.004852 0.077569 90 0.001326 0.075323 0.031421 91 -0.001337 -0.028748 -0.158888 92 -0.002170 -0.006319 -0.122120 93 0.003301 -0.030276 -0.165234 94 0.003097 -0.007522 -0.122031 95 -0.002894 -0.032525 -0.168589 96 -0.001463 -0.000953 -0.121056 97 0.000610 0.032550 0.163243 98 0.001615 0.011360 0.178684 99 -0.000302 0.033105 0.163001 100 0.000009 0.011872 0.178371 101 0.000261 0.032272 0.164098 102 -0.000027 0.011406 0.179591 103 0.001563 -0.015343 0.038396 104 0.001640 -0.023887 0.019004 105 -0.000938 -0.015199 0.037778 106 -0.000672 -0.023394 0.017021 107 -0.000209 -0.014226 0.037445 108 0.000174 -0.022746 0.020190 109 -0.000278 -0.171334 -0.168159 110 -0.000049 -0.163650 -0.181730 111 -0.000298 -0.170277 -0.168275 112 -0.000320 -0.163552 -0.180812 113 -0.000494 -0.169629 -0.169125 114 -0.000551 -0.164169 -0.181351 115 -0.000183 0.058300 -0.208207 116 -0.000973 0.078735 -0.203888 117 -0.000042 0.058040 -0.207669 118 -0.000676 0.077094 -0.205277 119 -0.000073 0.055831 -0.209280 120 -0.000221 0.078340 -0.203800 121 -0.000064 0.070165 -0.342490 122 -0.000149 0.062787 -0.337890 123 -0.000116 0.071049 -0.337048 124 0.000196 0.063760 -0.334581 125 0.000093 0.069493 -0.350566 126 0.000190 0.061544 -0.349262 127 -0.000017 -0.029415 -0.205026 128 0.000026 -0.030737 -0.207227 129 0.000019 -0.030272 -0.209987 130 -0.000045 -0.031194 -0.209414 131 0.000013 -0.028318 -0.196750 132 -0.000045 -0.029130 -0.195608 133 -0.052397 -0.071650 -0.536901 134 0.138018 -0.142819 -0.570888 135 -0.024488 -0.395631 -0.452896 ---------------------------------------- Tot 0.045153 1.229336 -0.542255 ---------------------------------------- Max 0.677415 Res 0.172289 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.677415 constrained Stress-tensor-Voigt (kbar): -18.92 -18.38 -10.89 -0.00 -0.55 -0.03 (Free)E + p*V (eV/cell) -118137.8636 Target enthalpy (eV/cell) -118191.0069 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.372 0.962 0.017 0.217 0.368 0.229 0.065 0.040 0.079 0.089 0.058 0.087 0.079 0.082 134 2.378 0.975 0.016 0.216 0.369 0.229 0.064 0.040 0.077 0.088 0.058 0.086 0.078 0.081 135 2.462 1.147 0.012 0.207 0.392 0.230 0.051 0.034 0.058 0.074 0.051 0.075 0.068 0.063 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.696 1.837 -0.031 1.787 1.709 1.632 -0.106 -0.085 -0.074 0.006 0.005 0.005 0.004 0.006 2 6.798 1.841 -0.031 1.681 1.930 1.650 -0.085 -0.148 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.774 1.852 -0.032 1.627 1.915 1.676 -0.069 -0.141 -0.082 0.006 0.006 0.004 0.006 0.007 4 6.771 1.837 -0.033 1.804 1.698 1.720 -0.115 -0.083 -0.088 0.008 0.008 0.006 0.003 0.006 5 6.776 1.851 -0.032 1.629 1.914 1.677 -0.069 -0.142 -0.083 0.006 0.006 0.004 0.007 0.007 6 6.763 1.831 -0.030 1.796 1.686 1.734 -0.115 -0.081 -0.089 0.008 0.008 0.005 0.003 0.006 7 6.664 1.836 -0.024 1.772 1.699 1.601 -0.099 -0.079 -0.065 0.006 0.005 0.004 0.004 0.005 8 6.795 1.841 -0.030 1.676 1.931 1.650 -0.084 -0.147 -0.070 0.007 0.006 0.004 0.006 0.006 9 6.671 1.836 -0.025 1.773 1.703 1.608 -0.100 -0.080 -0.068 0.006 0.005 0.004 0.004 0.005 10 6.794 1.842 -0.030 1.676 1.929 1.650 -0.084 -0.147 -0.070 0.007 0.006 0.004 0.006 0.006 11 6.776 1.851 -0.032 1.630 1.913 1.677 -0.069 -0.142 -0.083 0.006 0.006 0.004 0.007 0.007 12 6.762 1.831 -0.029 1.796 1.685 1.733 -0.115 -0.081 -0.089 0.008 0.008 0.005 0.003 0.006 25 6.813 1.859 -0.045 1.802 1.715 1.758 -0.112 -0.097 -0.102 0.007 0.007 0.006 0.007 0.007 26 6.801 1.858 -0.041 1.743 1.751 1.765 -0.098 -0.106 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.810 1.858 -0.044 1.805 1.706 1.761 -0.111 -0.097 -0.102 0.007 0.007 0.006 0.007 0.006 28 6.813 1.858 -0.043 1.749 1.761 1.769 -0.101 -0.108 -0.106 0.006 0.007 0.006 0.008 0.007 29 6.814 1.859 -0.045 1.802 1.716 1.758 -0.112 -0.097 -0.102 0.007 0.007 0.006 0.007 0.007 30 6.801 1.858 -0.041 1.744 1.751 1.765 -0.098 -0.106 -0.104 0.006 0.007 0.006 0.008 0.007 31 6.813 1.858 -0.043 1.747 1.786 1.742 -0.101 -0.112 -0.098 0.006 0.008 0.006 0.008 0.006 32 6.825 1.859 -0.046 1.784 1.716 1.789 -0.109 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.812 1.858 -0.043 1.743 1.787 1.744 -0.101 -0.112 -0.098 0.006 0.008 0.005 0.008 0.006 34 6.825 1.859 -0.045 1.782 1.726 1.783 -0.108 -0.098 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.812 1.858 -0.043 1.743 1.788 1.744 -0.101 -0.112 -0.098 0.006 0.008 0.005 0.008 0.006 36 6.824 1.859 -0.045 1.782 1.725 1.783 -0.107 -0.098 -0.109 0.007 0.008 0.006 0.008 0.007 49 6.830 1.854 -0.043 1.778 1.751 1.773 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.822 1.854 -0.042 1.768 1.759 1.763 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.830 1.854 -0.043 1.777 1.751 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.823 1.854 -0.042 1.768 1.759 1.763 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.834 1.853 -0.043 1.779 1.754 1.775 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.821 1.854 -0.042 1.767 1.758 1.762 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.821 1.855 -0.042 1.758 1.762 1.767 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.835 1.855 -0.044 1.776 1.761 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.041 1.756 1.758 1.767 -0.102 -0.107 -0.104 0.006 0.008 0.006 0.008 0.007 58 6.832 1.855 -0.043 1.773 1.761 1.769 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.821 1.855 -0.042 1.758 1.762 1.767 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.835 1.855 -0.044 1.776 1.760 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.255 0.425 0.245 1.980 1.972 1.968 1.982 1.966 0.007 0.009 0.009 0.006 0.005 0.240 0.245 0.197 14 11.194 0.368 0.234 1.963 1.984 1.973 1.978 1.971 0.006 0.003 0.008 0.007 0.007 0.196 0.239 0.256 15 11.255 0.441 0.230 1.980 1.972 1.969 1.983 1.966 0.007 0.009 0.009 0.006 0.006 0.236 0.244 0.196 16 11.204 0.381 0.235 1.966 1.984 1.974 1.976 1.969 0.006 0.003 0.008 0.008 0.006 0.193 0.238 0.256 17 11.253 0.422 0.246 1.980 1.972 1.968 1.982 1.966 0.007 0.009 0.009 0.006 0.005 0.240 0.244 0.197 18 11.194 0.368 0.235 1.963 1.984 1.973 1.978 1.971 0.006 0.003 0.008 0.007 0.007 0.196 0.239 0.256 19 11.168 0.331 0.236 1.966 1.979 1.975 1.979 1.971 0.007 0.005 0.008 0.005 0.007 0.236 0.234 0.229 20 11.159 0.340 0.279 1.977 1.978 1.962 1.975 1.980 0.003 0.007 0.007 0.008 0.004 0.203 0.214 0.221 21 11.168 0.328 0.238 1.967 1.980 1.975 1.977 1.970 0.007 0.005 0.008 0.006 0.007 0.236 0.235 0.230 22 11.167 0.353 0.269 1.978 1.979 1.966 1.974 1.977 0.004 0.007 0.007 0.008 0.005 0.202 0.217 0.223 23 11.167 0.327 0.239 1.967 1.980 1.975 1.977 1.970 0.007 0.005 0.008 0.006 0.007 0.236 0.235 0.230 24 11.168 0.355 0.267 1.978 1.979 1.966 1.974 1.977 0.004 0.007 0.008 0.008 0.005 0.203 0.217 0.223 37 11.165 0.328 0.239 1.977 1.980 1.973 1.978 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.231 0.230 38 11.195 0.385 0.208 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.226 39 11.164 0.327 0.240 1.977 1.980 1.973 1.978 1.976 0.005 0.005 0.006 0.005 0.005 0.226 0.231 0.230 40 11.196 0.385 0.209 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.226 41 11.163 0.324 0.242 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.226 0.232 0.230 42 11.203 0.390 0.207 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.228 43 11.195 0.373 0.218 1.975 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.228 0.241 44 11.172 0.317 0.249 1.977 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.235 0.234 0.226 45 11.195 0.373 0.218 1.975 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.228 0.241 46 11.171 0.316 0.250 1.977 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.225 47 11.201 0.382 0.213 1.974 1.980 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.221 0.228 0.241 48 11.170 0.321 0.245 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.234 0.233 0.226 61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 62 11.165 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.232 63 11.169 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.163 0.317 0.245 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.232 65 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 66 11.165 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.232 67 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.231 69 11.178 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.233 0.226 70 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.230 0.231 71 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 72 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.231 85 11.171 0.321 0.243 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 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 cgvc: Finished line minimization 3. Mean atomic displacement = 0.0443 * Maximum dynamic memory allocated = 297 MB siesta: ============================== Begin CG move = 11 ============================== outcoor: Atomic coordinates (fractional): 0.48406898 0.43748598 0.38654390 2 1 O 0.48444432 0.91059141 0.37724460 2 2 O 0.98454633 0.16826976 0.37812699 2 3 O 0.98451165 0.64275738 0.38232284 2 4 O 0.64881413 0.16662881 0.37754872 2 5 O 0.64747040 0.64639626 0.38295286 2 6 O 0.80983748 0.44084725 0.38776024 2 7 O 0.81815689 0.91487009 0.37622798 2 8 O 0.15946402 0.44011960 0.38738016 2 9 O 0.15061700 0.91462503 0.37644972 2 10 O 0.31981914 0.16656425 0.37752872 2 11 O 0.32097394 0.64628693 0.38289471 2 12 O 0.64821345 0.31754650 0.36472385 3 13 Zn 0.65063233 0.83658115 0.36748125 3 14 Zn 0.98428518 0.32460769 0.36686248 3 15 Zn 0.98453470 0.84459467 0.36593855 3 16 Zn 0.31984380 0.31740437 0.36463189 3 17 Zn 0.31787063 0.83654218 0.36752071 3 18 Zn 0.48431597 0.07632368 0.36622924 3 19 Zn 0.48415853 0.59698796 0.36008704 3 20 Zn 0.15157894 0.08370222 0.36595047 3 21 Zn 0.15053758 0.59893075 0.36068322 3 22 Zn 0.81726421 0.08399312 0.36591010 3 23 Zn 0.81785016 0.59868071 0.36078094 3 24 Zn 0.65051895 0.33431117 0.32370018 2 25 O 0.65145725 0.82514293 0.32411143 2 26 O 0.98432603 0.33831409 0.32515966 2 27 O 0.98442640 0.82580898 0.32329150 2 28 O 0.31823904 0.33428564 0.32366004 2 29 O 0.31720576 0.82533011 0.32415778 2 30 O 0.48440288 0.08120215 0.32224059 2 31 O 0.48438103 0.58028515 0.32074178 2 32 O 0.14974744 0.08359034 0.32206379 2 33 O 0.15191149 0.58102514 0.32129526 2 34 O 0.81898963 0.08370381 0.32203745 2 35 O 0.81682031 0.58097554 0.32143585 2 36 O 0.81756010 0.41201950 0.30820862 3 37 Zn 0.81687189 0.91310931 0.30970240 3 38 Zn 0.15117139 0.41197167 0.30818138 3 39 Zn 0.15188375 0.91312349 0.30966840 3 40 Zn 0.48440004 0.41232578 0.30780259 3 41 Zn 0.48435482 0.91174133 0.30978820 3 42 Zn 0.65101726 0.16199224 0.30843348 3 43 Zn 0.65103009 0.66920816 0.30675586 3 44 Zn 0.31774769 0.16194398 0.30846453 3 45 Zn 0.31778057 0.66955355 0.30679361 3 46 Zn 0.98439551 0.16844397 0.30881770 3 47 Zn 0.98424805 0.66556254 0.30665589 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31851320 0.50539868 0.40321039 1 133 Al 0.64885408 0.50549635 0.40337599 1 134 Al 0.98470215 0.51944702 0.40496903 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 12 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 -9.2842 D Electric field for dipole correction = 0.000000 0.000000 0.002566 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118192.0799 -118191.4052 -118191.4275 0.3325 -3.4385 Dipole moment in unit cell = 0.0000 0.0000 41.2220 D Electric field for dipole correction = 0.000000 0.000000 -0.011394 Ry/Bohr/e siesta: 2 -118560.6444 -118180.5333 -118180.5618 6.5830 -0.2203 Dipole moment in unit cell = 0.0000 0.0000 -8.7348 D Electric field for dipole correction = 0.000000 0.000000 0.002414 Ry/Bohr/e siesta: 3 -118191.8854 -118191.3980 -118191.5033 0.2644 -3.5096 Dipole moment in unit cell = 0.0000 0.0000 -7.9865 D Electric field for dipole correction = 0.000000 0.000000 0.002207 Ry/Bohr/e siesta: 4 -118191.6642 -118191.3845 -118191.4103 0.2210 -3.6465 Dipole moment in unit cell = 0.0000 0.0000 -4.9237 D Electric field for dipole correction = 0.000000 0.000000 0.001361 Ry/Bohr/e siesta: 5 -118191.2911 -118191.2511 -118191.2766 0.0684 -4.2307 Dipole moment in unit cell = 0.0000 0.0000 -4.0360 D Electric field for dipole correction = 0.000000 0.000000 0.001116 Ry/Bohr/e siesta: 6 -118191.2807 -118191.1821 -118191.2015 0.0456 -4.4097 Dipole moment in unit cell = 0.0000 0.0000 -3.8977 D Electric field for dipole correction = 0.000000 0.000000 0.001077 Ry/Bohr/e siesta: 7 -118191.2664 -118191.1364 -118191.1558 0.0404 -4.4499 Dipole moment in unit cell = 0.0000 0.0000 -5.1174 D Electric field for dipole correction = 0.000000 0.000000 0.001414 Ry/Bohr/e siesta: 8 -118191.2798 -118191.0198 -118191.0399 0.0527 -4.1957 Dipole moment in unit cell = 0.0000 0.0000 -5.0884 D Electric field for dipole correction = 0.000000 0.000000 0.001406 Ry/Bohr/e siesta: 9 -118191.2598 -118191.0359 -118191.0547 0.0443 -4.2224 Dipole moment in unit cell = 0.0000 0.0000 -5.1282 D Electric field for dipole correction = 0.000000 0.000000 0.001417 Ry/Bohr/e siesta: 10 -118191.2256 -118191.0062 -118191.0274 0.0194 -4.2333 Dipole moment in unit cell = 0.0000 0.0000 -5.1308 D Electric field for dipole correction = 0.000000 0.000000 0.001418 Ry/Bohr/e siesta: 11 -118191.2379 -118190.9518 -118190.9716 0.0191 -4.2077 Dipole moment in unit cell = 0.0000 0.0000 -5.1054 D Electric field for dipole correction = 0.000000 0.000000 0.001411 Ry/Bohr/e siesta: 12 -118191.2375 -118190.9457 -118190.9651 0.0185 -4.2138 Dipole moment in unit cell = 0.0000 0.0000 -5.0437 D Electric field for dipole correction = 0.000000 0.000000 0.001394 Ry/Bohr/e siesta: 13 -118191.2230 -118190.9294 -118190.9488 0.0115 -4.2555 Dipole moment in unit cell = 0.0000 0.0000 -5.0617 D Electric field for dipole correction = 0.000000 0.000000 0.001399 Ry/Bohr/e siesta: 14 -118191.2223 -118190.9435 -118190.9629 0.0112 -4.2520 Dipole moment in unit cell = 0.0000 0.0000 -4.9570 D Electric field for dipole correction = 0.000000 0.000000 0.001370 Ry/Bohr/e siesta: 15 -118191.2205 -118191.0426 -118191.0620 0.0084 -4.2664 Dipole moment in unit cell = 0.0000 0.0000 -4.9762 D Electric field for dipole correction = 0.000000 0.000000 0.001375 Ry/Bohr/e siesta: 16 -118191.2197 -118191.0856 -118191.1051 0.0072 -4.2653 Dipole moment in unit cell = 0.0000 0.0000 -4.9540 D Electric field for dipole correction = 0.000000 0.000000 0.001369 Ry/Bohr/e siesta: 17 -118191.2191 -118191.1367 -118191.1562 0.0057 -4.2720 Dipole moment in unit cell = 0.0000 0.0000 -4.9349 D Electric field for dipole correction = 0.000000 0.000000 0.001364 Ry/Bohr/e siesta: 18 -118191.2188 -118191.1689 -118191.1884 0.0045 -4.2779 Dipole moment in unit cell = 0.0000 0.0000 -4.9343 D Electric field for dipole correction = 0.000000 0.000000 0.001364 Ry/Bohr/e siesta: 19 -118191.2187 -118191.1790 -118191.1985 0.0042 -4.2783 Dipole moment in unit cell = 0.0000 0.0000 -4.8355 D Electric field for dipole correction = 0.000000 0.000000 0.001337 Ry/Bohr/e siesta: 20 -118191.2187 -118191.2587 -118191.2782 0.0020 -4.3007 Dipole moment in unit cell = 0.0000 0.0000 -4.8449 D Electric field for dipole correction = 0.000000 0.000000 0.001339 Ry/Bohr/e siesta: 21 -118191.2187 -118191.2517 -118191.2716 0.0023 -4.2985 Dipole moment in unit cell = 0.0000 0.0000 -4.8193 D Electric field for dipole correction = 0.000000 0.000000 0.001332 Ry/Bohr/e siesta: 22 -118191.2186 -118191.2622 -118191.2820 0.0014 -4.3051 Dipole moment in unit cell = 0.0000 0.0000 -4.8502 D Electric field for dipole correction = 0.000000 0.000000 0.001341 Ry/Bohr/e siesta: 23 -118191.2186 -118191.2291 -118191.2492 0.0007 -4.2979 Dipole moment in unit cell = 0.0000 0.0000 -4.8439 D Electric field for dipole correction = 0.000000 0.000000 0.001339 Ry/Bohr/e siesta: 24 -118191.2185 -118191.2339 -118191.2537 0.0005 -4.2992 Dipole moment in unit cell = 0.0000 0.0000 -4.8537 D Electric field for dipole correction = 0.000000 0.000000 0.001342 Ry/Bohr/e siesta: 25 -118191.2186 -118191.2280 -118191.2479 0.0009 -4.2965 Dipole moment in unit cell = 0.0000 0.0000 -4.8521 D Electric field for dipole correction = 0.000000 0.000000 0.001341 Ry/Bohr/e siesta: 26 -118191.2185 -118191.2321 -118191.2519 0.0007 -4.2978 Dipole moment in unit cell = 0.0000 0.0000 -4.8578 D Electric field for dipole correction = 0.000000 0.000000 0.001343 Ry/Bohr/e siesta: 27 -118191.2185 -118191.2267 -118191.2466 0.0010 -4.2963 Dipole moment in unit cell = 0.0000 0.0000 -4.8546 D Electric field for dipole correction = 0.000000 0.000000 0.001342 Ry/Bohr/e siesta: 28 -118191.2185 -118191.2246 -118191.2444 0.0009 -4.2969 Dipole moment in unit cell = 0.0000 0.0000 -4.8462 D Electric field for dipole correction = 0.000000 0.000000 0.001340 Ry/Bohr/e siesta: 29 -118191.2186 -118191.2361 -118191.2559 0.0004 -4.2991 Dipole moment in unit cell = 0.0000 0.0000 -4.8445 D Electric field for dipole correction = 0.000000 0.000000 0.001339 Ry/Bohr/e siesta: E_KS(eV) = -118191.2366 siesta: Atomic forces (eV/Ang): 1 0.008096 0.137715 0.356204 2 -0.038347 -0.035521 0.217437 3 -0.016752 -0.295904 0.164486 4 -0.018683 0.530782 -0.261970 5 0.071372 -0.923612 0.513200 6 0.262852 -0.629291 0.038770 7 0.365423 -0.001130 0.180284 8 -0.364251 -0.043729 0.121121 9 -0.403992 0.010999 0.132002 10 0.358497 -0.016877 0.106392 11 -0.051180 -0.921296 0.512337 12 -0.282879 -0.596657 0.041592 13 0.191369 0.846327 -0.504526 14 0.309813 0.141557 0.224211 15 0.007643 0.085651 -0.285757 16 -0.033087 -0.019038 -0.039527 17 -0.193425 0.842639 -0.511129 18 -0.232898 0.156218 0.219902 19 0.007466 0.302544 0.106183 20 0.046444 0.450179 -0.004202 21 -0.109921 -0.169026 0.160690 22 0.439247 0.142735 0.086441 23 0.095092 -0.126313 0.169781 24 -0.402868 0.178081 0.162713 25 0.012447 0.092960 0.201658 26 -0.062951 0.151239 0.044561 27 0.004947 0.073095 0.235088 28 0.001243 -0.109562 -0.013844 29 -0.015406 0.092388 0.186282 30 0.064759 0.161958 0.051561 31 0.002198 -0.032192 0.005100 32 -0.002551 0.143025 -0.093025 33 0.029569 -0.042375 0.023280 34 -0.010971 0.022002 -0.101633 35 -0.029290 -0.044102 0.023057 36 0.009896 0.019040 -0.155902 37 0.013809 -0.046629 0.137520 38 0.125393 0.066770 0.111185 39 -0.015062 -0.041702 0.146576 40 -0.132656 0.068759 0.109979 41 -0.002634 -0.204848 0.146949 42 0.005755 0.157706 0.071319 43 -0.034373 0.021904 0.070369 44 0.022429 0.090134 0.120965 45 0.022518 0.027450 0.069367 46 -0.022297 0.051012 0.113016 47 -0.002374 -0.011263 0.100229 48 0.009726 0.123262 0.382834 49 0.018793 0.055394 0.163915 50 -0.031191 -0.144049 0.340727 51 -0.023177 0.049529 0.148933 52 0.030231 -0.138720 0.337100 53 0.004048 0.055143 -0.105768 54 0.001894 -0.165198 0.400737 55 -0.011101 0.222145 0.401818 56 0.009369 -0.119210 -0.032854 57 -0.003675 0.294215 0.414219 58 -0.007631 -0.157984 -0.199448 59 0.008260 0.219378 0.400540 60 -0.005098 -0.117530 -0.068713 61 -0.000498 -0.024339 0.072634 62 -0.019344 0.042791 -0.239980 63 0.003128 -0.012908 0.041589 64 -0.003098 0.046255 -0.223381 65 0.006109 -0.025047 0.071591 66 0.029473 0.045672 -0.231450 67 0.001339 -0.259259 -0.326685 68 -0.010404 0.213328 -0.210682 69 0.005328 -0.259670 -0.358622 70 0.000751 0.228764 -0.157229 71 -0.003028 -0.258465 -0.328272 72 0.012418 0.226175 -0.210753 73 0.002870 0.016456 -0.018888 74 -0.000763 -0.009318 0.117130 75 0.002143 0.014572 -0.014247 76 0.004787 -0.009125 0.117334 77 -0.000579 0.015662 -0.019922 78 0.000897 -0.011426 0.111280 79 -0.000537 0.056616 0.109956 80 0.001140 -0.048651 0.048117 81 -0.000166 0.058614 0.102807 82 -0.000109 -0.051263 0.053311 83 0.003384 0.055410 0.113281 84 0.000495 -0.051563 0.055092 85 0.000595 -0.011375 0.073205 86 0.001760 0.086130 0.016997 87 -0.002534 -0.007277 0.079742 88 -0.002570 0.086779 0.024231 89 -0.000177 -0.014446 0.079497 90 -0.002176 0.086746 0.024463 91 -0.000087 -0.034484 -0.168020 92 0.001380 -0.002085 -0.119707 93 0.001773 -0.036039 -0.174019 94 -0.000394 -0.003071 -0.119499 95 -0.002616 -0.035323 -0.175462 96 -0.001520 0.001811 -0.117426 97 0.000323 0.035205 0.162193 98 0.000814 0.008393 0.181935 99 -0.000276 0.035929 0.162456 100 0.000047 0.009262 0.183134 101 0.000487 0.034867 0.162918 102 0.000752 0.008450 0.182790 103 0.001991 -0.013908 0.042587 104 0.002332 -0.025304 0.017891 105 -0.000997 -0.014203 0.040868 106 -0.000670 -0.024573 0.014868 107 -0.000591 -0.012804 0.041719 108 -0.000458 -0.024132 0.019075 109 -0.000242 -0.172196 -0.167001 110 -0.000032 -0.162946 -0.183752 111 -0.000020 -0.170836 -0.167160 112 0.000274 -0.162583 -0.183562 113 -0.000808 -0.170182 -0.167974 114 -0.001155 -0.163225 -0.184086 115 -0.000217 0.055252 -0.209508 116 -0.000984 0.081819 -0.204456 117 -0.000474 0.055029 -0.208605 118 -0.001075 0.079933 -0.205028 119 0.000382 0.052838 -0.210277 120 0.000199 0.081181 -0.203547 121 -0.000080 0.071147 -0.342578 122 -0.000162 0.061717 -0.337307 123 -0.000026 0.072094 -0.337020 124 0.000322 0.062625 -0.333889 125 -0.000021 0.070553 -0.350546 126 0.000003 0.060425 -0.348583 127 -0.000018 -0.029279 -0.205159 128 0.000025 -0.030887 -0.207246 129 0.000024 -0.030104 -0.210106 130 -0.000026 -0.031322 -0.209432 131 0.000009 -0.028149 -0.196869 132 -0.000065 -0.029257 -0.195625 133 0.242151 0.677933 -0.359032 134 -0.179758 0.678629 -0.412409 135 -0.007335 -0.733571 0.378152 ---------------------------------------- Tot 0.083695 1.310651 -0.557826 ---------------------------------------- Max 0.923612 Res 0.191274 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.923612 constrained Stress-tensor-Voigt (kbar): -18.30 -19.07 -12.11 0.02 -0.37 -0.01 (Free)E + p*V (eV/cell) -118136.6816 Target enthalpy (eV/cell) -118191.2565 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.345 0.917 0.019 0.221 0.344 0.220 0.072 0.040 0.087 0.096 0.064 0.091 0.085 0.090 134 2.348 0.923 0.018 0.221 0.344 0.220 0.072 0.040 0.087 0.095 0.064 0.091 0.085 0.089 135 2.414 1.064 0.015 0.209 0.372 0.229 0.056 0.034 0.069 0.083 0.054 0.085 0.073 0.070 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.687 1.824 -0.024 1.788 1.707 1.619 -0.102 -0.082 -0.068 0.006 0.005 0.004 0.004 0.006 2 6.805 1.842 -0.032 1.673 1.920 1.674 -0.083 -0.148 -0.073 0.007 0.006 0.004 0.007 0.006 3 6.776 1.851 -0.032 1.606 1.905 1.706 -0.063 -0.140 -0.088 0.006 0.006 0.004 0.006 0.007 4 6.785 1.840 -0.036 1.813 1.703 1.726 -0.119 -0.085 -0.089 0.008 0.008 0.006 0.003 0.006 5 6.786 1.849 -0.032 1.612 1.905 1.711 -0.061 -0.141 -0.090 0.006 0.006 0.005 0.007 0.008 6 6.737 1.827 -0.023 1.764 1.678 1.729 -0.104 -0.078 -0.087 0.007 0.008 0.005 0.003 0.006 7 6.674 1.826 -0.023 1.778 1.706 1.608 -0.098 -0.080 -0.067 0.006 0.005 0.004 0.004 0.005 8 6.797 1.842 -0.031 1.668 1.922 1.668 -0.084 -0.147 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.678 1.828 -0.024 1.778 1.708 1.612 -0.099 -0.081 -0.068 0.006 0.005 0.004 0.004 0.005 10 6.797 1.842 -0.031 1.669 1.921 1.668 -0.084 -0.147 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.786 1.849 -0.032 1.613 1.905 1.711 -0.061 -0.141 -0.090 0.006 0.006 0.005 0.007 0.008 12 6.738 1.827 -0.023 1.765 1.680 1.729 -0.105 -0.078 -0.087 0.007 0.008 0.005 0.004 0.006 25 6.803 1.859 -0.043 1.797 1.706 1.757 -0.110 -0.096 -0.101 0.007 0.007 0.006 0.007 0.006 26 6.804 1.858 -0.042 1.742 1.752 1.768 -0.098 -0.106 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.795 1.858 -0.042 1.797 1.697 1.757 -0.108 -0.095 -0.100 0.006 0.007 0.006 0.007 0.006 28 6.807 1.858 -0.042 1.747 1.755 1.767 -0.100 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.804 1.859 -0.043 1.798 1.707 1.758 -0.110 -0.096 -0.101 0.007 0.007 0.006 0.007 0.006 30 6.805 1.858 -0.042 1.742 1.752 1.768 -0.098 -0.106 -0.104 0.006 0.007 0.006 0.008 0.007 31 6.810 1.858 -0.042 1.745 1.782 1.743 -0.100 -0.112 -0.097 0.006 0.008 0.005 0.008 0.006 32 6.824 1.859 -0.046 1.783 1.712 1.791 -0.108 -0.093 -0.111 0.007 0.008 0.006 0.008 0.007 33 6.810 1.858 -0.042 1.743 1.782 1.745 -0.101 -0.111 -0.097 0.006 0.008 0.005 0.008 0.006 34 6.822 1.859 -0.045 1.786 1.712 1.787 -0.109 -0.093 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.810 1.858 -0.042 1.743 1.782 1.745 -0.101 -0.111 -0.097 0.006 0.008 0.005 0.008 0.006 36 6.822 1.859 -0.045 1.786 1.711 1.788 -0.109 -0.092 -0.110 0.007 0.007 0.006 0.008 0.007 49 6.834 1.854 -0.044 1.779 1.751 1.776 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.822 1.854 -0.042 1.766 1.760 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.834 1.854 -0.044 1.779 1.751 1.776 -0.108 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.767 1.760 1.762 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.839 1.854 -0.044 1.781 1.754 1.777 -0.109 -0.102 -0.110 0.007 0.008 0.006 0.008 0.007 54 6.820 1.854 -0.042 1.766 1.759 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.822 1.855 -0.042 1.758 1.764 1.768 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.837 1.855 -0.045 1.777 1.761 1.773 -0.109 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.756 1.760 1.769 -0.102 -0.107 -0.104 0.006 0.008 0.006 0.008 0.007 58 6.838 1.856 -0.045 1.779 1.760 1.774 -0.109 -0.105 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.822 1.855 -0.042 1.758 1.764 1.768 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.837 1.855 -0.045 1.777 1.760 1.773 -0.109 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.766 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.761 -0.096 -0.096 -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 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.255 0.409 0.266 1.981 1.968 1.968 1.982 1.961 0.007 0.009 0.009 0.006 0.005 0.238 0.248 0.198 14 11.201 0.369 0.232 1.968 1.984 1.974 1.980 1.972 0.006 0.003 0.007 0.007 0.006 0.198 0.237 0.259 15 11.273 0.444 0.243 1.980 1.970 1.969 1.983 1.962 0.007 0.009 0.009 0.006 0.005 0.238 0.250 0.197 16 11.205 0.368 0.243 1.968 1.984 1.974 1.978 1.969 0.006 0.002 0.008 0.007 0.006 0.192 0.240 0.261 17 11.253 0.406 0.267 1.981 1.968 1.968 1.982 1.961 0.007 0.009 0.009 0.006 0.005 0.238 0.248 0.198 18 11.201 0.369 0.232 1.968 1.984 1.974 1.980 1.972 0.006 0.003 0.007 0.007 0.006 0.198 0.237 0.259 19 11.174 0.340 0.230 1.974 1.979 1.975 1.981 1.971 0.007 0.005 0.007 0.004 0.006 0.236 0.232 0.226 20 11.166 0.352 0.278 1.976 1.978 1.962 1.974 1.979 0.003 0.007 0.008 0.008 0.005 0.196 0.215 0.225 21 11.182 0.347 0.227 1.975 1.980 1.976 1.980 1.971 0.006 0.005 0.007 0.005 0.006 0.237 0.232 0.228 22 11.166 0.359 0.271 1.977 1.979 1.963 1.974 1.978 0.004 0.007 0.007 0.008 0.005 0.196 0.216 0.222 23 11.182 0.347 0.226 1.975 1.980 1.976 1.980 1.971 0.006 0.005 0.007 0.005 0.006 0.237 0.232 0.228 24 11.166 0.360 0.270 1.977 1.979 1.963 1.974 1.978 0.004 0.007 0.008 0.008 0.005 0.196 0.216 0.222 37 11.175 0.342 0.233 1.978 1.979 1.972 1.978 1.976 0.005 0.005 0.006 0.006 0.005 0.226 0.230 0.233 38 11.201 0.393 0.205 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.225 0.227 39 11.175 0.342 0.233 1.978 1.979 1.972 1.978 1.976 0.005 0.005 0.006 0.006 0.005 0.226 0.230 0.233 40 11.201 0.392 0.205 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.227 41 11.164 0.326 0.241 1.977 1.979 1.971 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.226 0.230 0.232 42 11.208 0.394 0.206 1.977 1.980 1.976 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.228 43 11.199 0.377 0.216 1.975 1.980 1.975 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.222 0.227 0.241 44 11.175 0.318 0.251 1.978 1.978 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.236 0.234 0.226 45 11.199 0.377 0.217 1.975 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.223 0.227 0.241 46 11.174 0.316 0.252 1.978 1.978 1.972 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.236 0.234 0.226 47 11.201 0.383 0.212 1.975 1.980 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.222 0.227 0.242 48 11.174 0.321 0.248 1.978 1.979 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.236 0.233 0.226 61 11.167 0.328 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 62 11.165 0.317 0.245 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.232 63 11.168 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 64 11.162 0.315 0.245 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 65 11.168 0.328 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 66 11.164 0.317 0.245 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.232 67 11.172 0.337 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.225 68 11.178 0.343 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.231 0.232 69 11.177 0.341 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.233 0.225 70 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.230 0.232 71 11.172 0.337 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.225 72 11.178 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.231 0.232 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 301 MB siesta: ============================== Begin CG move = 12 ============================== outcoor: Atomic coordinates (fractional): 0.48404881 0.43760656 0.38613142 2 1 O 0.48440378 0.91041325 0.37710208 2 2 O 0.98450976 0.16720619 0.37799047 2 3 O 0.98448878 0.64256213 0.38216393 2 4 O 0.64894729 0.16563257 0.37743882 2 5 O 0.64776923 0.64524613 0.38296186 2 6 O 0.80992489 0.44027431 0.38739626 2 7 O 0.81761728 0.91531359 0.37604396 2 8 O 0.15948233 0.43967452 0.38702273 2 9 O 0.15115168 0.91511075 0.37627868 2 10 O 0.31970213 0.16559626 0.37742572 2 11 O 0.32066040 0.64514167 0.38290474 2 12 O 0.64764979 0.31857692 0.36458163 3 13 Zn 0.65085270 0.83671504 0.36743242 3 14 Zn 0.98420032 0.32482621 0.36669245 3 15 Zn 0.98451980 0.84488775 0.36580290 3 16 Zn 0.32049550 0.31847261 0.36450089 3 17 Zn 0.31769222 0.83671378 0.36746954 3 18 Zn 0.48431154 0.07676644 0.36617650 3 19 Zn 0.48420635 0.59569480 0.36017132 3 20 Zn 0.15149020 0.08403809 0.36591961 3 21 Zn 0.15143085 0.59840213 0.36081980 3 22 Zn 0.81735049 0.08434525 0.36588412 3 23 Zn 0.81696754 0.59816199 0.36093260 3 24 Zn 0.65065709 0.33418432 0.32363766 2 25 O 0.65138449 0.82509932 0.32409389 2 26 O 0.98433037 0.33846851 0.32519125 2 27 O 0.98442916 0.82599202 0.32320115 2 28 O 0.31810073 0.33416945 0.32359324 2 29 O 0.31727515 0.82525547 0.32413992 2 30 O 0.48440783 0.08110160 0.32223202 2 31 O 0.48437961 0.58034050 0.32074727 2 32 O 0.14970778 0.08348349 0.32205027 2 33 O 0.15195942 0.58067792 0.32116575 2 34 O 0.81901825 0.08358618 0.32202397 2 35 O 0.81677327 0.58063257 0.32130252 2 36 O 0.81771918 0.41188880 0.30832520 3 37 Zn 0.81696646 0.91320821 0.30968457 3 38 Zn 0.15100759 0.41185120 0.30830823 3 39 Zn 0.15178596 0.91321943 0.30965332 3 40 Zn 0.48439141 0.41203004 0.30795005 3 41 Zn 0.48435588 0.91181354 0.30977482 3 42 Zn 0.65099818 0.16190923 0.30848246 3 43 Zn 0.65115513 0.66864136 0.30681159 3 44 Zn 0.31775944 0.16187304 0.30852074 3 45 Zn 0.31766333 0.66894716 0.30684346 3 46 Zn 0.98439437 0.16855559 0.30889321 3 47 Zn 0.98426658 0.66544239 0.30689700 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31872438 0.50634947 0.40354915 1 133 Al 0.64841626 0.50661327 0.40373347 1 134 Al 0.98478081 0.52008648 0.40542823 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -2.8913 D Electric field for dipole correction = 0.000000 0.000000 0.000799 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.3952 -118191.0938 -118191.1137 0.1138 -4.5011 Dipole moment in unit cell = 0.0000 0.0000 -17.2397 D Electric field for dipole correction = 0.000000 0.000000 0.004765 Ry/Bohr/e siesta: 2 -118199.4515 -118190.0815 -118190.1114 0.7008 -3.4388 Dipole moment in unit cell = 0.0000 0.0000 -3.8636 D Electric field for dipole correction = 0.000000 0.000000 0.001068 Ry/Bohr/e siesta: 3 -118191.2833 -118191.0992 -118191.1196 0.0617 -4.4934 Dipole moment in unit cell = 0.0000 0.0000 -4.9598 D Electric field for dipole correction = 0.000000 0.000000 0.001371 Ry/Bohr/e siesta: 4 -118191.2605 -118191.0921 -118191.1140 0.0198 -4.3251 Dipole moment in unit cell = 0.0000 0.0000 -4.6737 D Electric field for dipole correction = 0.000000 0.000000 0.001292 Ry/Bohr/e siesta: 5 -118191.2550 -118191.0973 -118191.1168 0.0202 -4.3845 Dipole moment in unit cell = 0.0000 0.0000 -4.6509 D Electric field for dipole correction = 0.000000 0.000000 0.001286 Ry/Bohr/e siesta: 6 -118191.2545 -118191.0980 -118191.1183 0.0202 -4.3893 Dipole moment in unit cell = 0.0000 0.0000 -4.8638 D Electric field for dipole correction = 0.000000 0.000000 0.001344 Ry/Bohr/e siesta: 7 -118191.2519 -118191.1670 -118191.1875 0.0314 -4.3596 Dipole moment in unit cell = 0.0000 0.0000 -4.8801 D Electric field for dipole correction = 0.000000 0.000000 0.001349 Ry/Bohr/e siesta: 8 -118191.2523 -118191.1741 -118191.1980 0.0312 -4.3573 Dipole moment in unit cell = 0.0000 0.0000 -4.7257 D Electric field for dipole correction = 0.000000 0.000000 0.001306 Ry/Bohr/e siesta: 9 -118191.2500 -118191.2233 -118191.2472 0.0118 -4.3863 Dipole moment in unit cell = 0.0000 0.0000 -4.7331 D Electric field for dipole correction = 0.000000 0.000000 0.001308 Ry/Bohr/e siesta: 10 -118191.2499 -118191.2244 -118191.2453 0.0114 -4.3850 Dipole moment in unit cell = 0.0000 0.0000 -4.6900 D Electric field for dipole correction = 0.000000 0.000000 0.001296 Ry/Bohr/e siesta: 11 -118191.2468 -118191.2375 -118191.2585 0.0078 -4.3901 Dipole moment in unit cell = 0.0000 0.0000 -4.6850 D Electric field for dipole correction = 0.000000 0.000000 0.001295 Ry/Bohr/e siesta: 12 -118191.2469 -118191.2391 -118191.2612 0.0083 -4.3902 Dipole moment in unit cell = 0.0000 0.0000 -4.6825 D Electric field for dipole correction = 0.000000 0.000000 0.001294 Ry/Bohr/e siesta: 13 -118191.2462 -118191.2441 -118191.2661 0.0031 -4.3888 Dipole moment in unit cell = 0.0000 0.0000 -4.6874 D Electric field for dipole correction = 0.000000 0.000000 0.001296 Ry/Bohr/e siesta: 14 -118191.2463 -118191.2442 -118191.2665 0.0032 -4.3881 Dipole moment in unit cell = 0.0000 0.0000 -4.6762 D Electric field for dipole correction = 0.000000 0.000000 0.001293 Ry/Bohr/e siesta: 15 -118191.2459 -118191.2450 -118191.2673 0.0016 -4.3919 Dipole moment in unit cell = 0.0000 0.0000 -4.6757 D Electric field for dipole correction = 0.000000 0.000000 0.001292 Ry/Bohr/e siesta: 16 -118191.2459 -118191.2451 -118191.2677 0.0015 -4.3920 Dipole moment in unit cell = 0.0000 0.0000 -4.6707 D Electric field for dipole correction = 0.000000 0.000000 0.001291 Ry/Bohr/e siesta: 17 -118191.2456 -118191.2457 -118191.2683 0.0007 -4.3928 Dipole moment in unit cell = 0.0000 0.0000 -4.6709 D Electric field for dipole correction = 0.000000 0.000000 0.001291 Ry/Bohr/e siesta: 18 -118191.2457 -118191.2457 -118191.2685 0.0006 -4.3927 Dipole moment in unit cell = 0.0000 0.0000 -4.6684 D Electric field for dipole correction = 0.000000 0.000000 0.001290 Ry/Bohr/e siesta: 19 -118191.2456 -118191.2460 -118191.2688 0.0001 -4.3931 Dipole moment in unit cell = 0.0000 0.0000 -4.6678 D Electric field for dipole correction = 0.000000 0.000000 0.001290 Ry/Bohr/e siesta: E_KS(eV) = -118191.2460 siesta: Atomic forces (eV/Ang): 1 0.005209 0.101653 0.456090 2 -0.021764 -0.000428 0.220052 3 -0.010866 0.011485 0.162085 4 -0.010727 0.441042 -0.140165 5 0.051627 -0.447418 0.385942 6 0.173538 -0.433493 0.078430 7 0.240312 0.063494 0.270107 8 -0.202227 -0.092102 0.171649 9 -0.288457 0.051972 0.224772 10 0.193732 -0.074100 0.146638 11 -0.037398 -0.446056 0.381974 12 -0.188647 -0.407823 0.076860 13 0.209110 0.371255 -0.308138 14 0.201758 0.095585 0.184265 15 0.012853 -0.051051 -0.172264 16 -0.023086 0.008537 0.022613 17 -0.225794 0.370672 -0.322752 18 -0.151933 0.101361 0.185376 19 0.007595 0.173541 0.088921 20 0.023979 0.629127 -0.079180 21 -0.076785 -0.158624 0.115434 22 0.251401 0.152222 -0.076329 23 0.061888 -0.114999 0.119135 24 -0.212219 0.161264 -0.032181 25 -0.003625 0.078959 0.220207 26 -0.039241 0.118776 0.040786 27 0.003277 0.031501 0.226163 28 0.000110 -0.098902 0.038414 29 0.000902 0.075863 0.210003 30 0.040826 0.129604 0.045845 31 0.000792 -0.014591 0.006777 32 -0.001537 0.097014 -0.034622 33 0.025884 -0.021080 0.024200 34 -0.014808 0.058036 0.098448 35 -0.024579 -0.021909 0.024186 36 0.013610 0.056005 0.060796 37 -0.006367 -0.019604 0.051691 38 0.083371 0.045319 0.087936 39 0.004909 -0.017696 0.047315 40 -0.088180 0.044130 0.086772 41 -0.000093 -0.112731 0.014074 42 0.003715 0.116594 0.059413 43 -0.023259 0.017725 0.037608 44 -0.003275 0.164612 0.057992 45 0.020909 0.018506 0.037959 46 -0.005554 0.142459 0.064540 47 0.000849 -0.018977 0.035837 48 0.009770 0.114155 0.192888 49 0.018249 0.040229 0.217393 50 -0.032783 -0.137833 0.343610 51 -0.022885 0.034629 0.206684 52 0.031715 -0.132596 0.340682 53 0.004383 0.048300 -0.022697 54 0.002011 -0.160118 0.404212 55 -0.011990 0.216569 0.425285 56 0.003606 -0.113901 -0.005921 57 -0.003908 0.292124 0.445406 58 -0.007545 -0.152314 -0.092263 59 0.009395 0.213493 0.425379 60 0.000542 -0.112344 -0.043689 61 -0.000217 -0.021525 0.070989 62 -0.006983 0.046582 -0.225585 63 0.002580 -0.009964 0.038970 64 -0.002713 0.045359 -0.219327 65 0.006361 -0.022109 0.070247 66 0.016836 0.048620 -0.217487 67 -0.001203 -0.250641 -0.320935 68 -0.011213 0.202913 -0.207879 69 0.005934 -0.250006 -0.356106 70 0.000889 0.206648 -0.153258 71 -0.001096 -0.249590 -0.323107 72 0.013070 0.215303 -0.208134 73 0.002674 0.016073 -0.017124 74 -0.002387 -0.009757 0.111228 75 0.002228 0.013987 -0.012668 76 0.004807 -0.008849 0.114185 77 -0.000448 0.015283 -0.018331 78 0.002501 -0.011755 0.105267 79 0.000009 0.054354 0.107905 80 0.001615 -0.046590 0.049069 81 -0.000266 0.056007 0.099852 82 -0.000152 -0.047421 0.051295 83 0.002936 0.053081 0.111470 84 0.000053 -0.049405 0.055967 85 0.000652 -0.008957 0.073267 86 0.001788 0.084081 0.021688 87 -0.002678 -0.005126 0.079748 88 -0.003556 0.084236 0.026211 89 -0.000091 -0.012346 0.079372 90 -0.001216 0.084244 0.026505 91 -0.000422 -0.032974 -0.165517 92 0.000419 -0.003281 -0.119759 93 0.002184 -0.034524 -0.171615 94 0.000552 -0.004327 -0.119579 95 -0.002691 -0.034615 -0.173595 96 -0.001508 0.001036 -0.117797 97 0.000384 0.034626 0.162238 98 0.001059 0.009019 0.180948 99 -0.000282 0.035298 0.162404 100 0.000041 0.009792 0.181733 101 0.000432 0.034289 0.163032 102 0.000531 0.009055 0.181809 103 0.001892 -0.014274 0.041410 104 0.002147 -0.024942 0.017874 105 -0.000974 -0.014454 0.039984 106 -0.000678 -0.024285 0.015107 107 -0.000512 -0.013157 0.040501 108 -0.000301 -0.023762 0.019059 109 -0.000253 -0.172067 -0.167197 110 -0.000047 -0.163104 -0.183217 111 -0.000091 -0.170795 -0.167347 112 0.000111 -0.162812 -0.182831 113 -0.000730 -0.170141 -0.168168 114 -0.000994 -0.163446 -0.183356 115 -0.000202 0.055988 -0.209100 116 -0.000984 0.081195 -0.204169 117 -0.000362 0.055754 -0.208297 118 -0.000969 0.079371 -0.204963 119 0.000260 0.053554 -0.209948 120 0.000084 0.080623 -0.203483 121 -0.000087 0.070973 -0.342710 122 -0.000168 0.061951 -0.337589 123 -0.000041 0.071897 -0.337165 124 0.000297 0.062889 -0.334182 125 0.000006 0.070353 -0.350686 126 0.000026 0.060677 -0.348874 127 -0.000018 -0.029324 -0.205142 128 0.000025 -0.030864 -0.207259 129 0.000023 -0.030157 -0.210092 130 -0.000031 -0.031305 -0.209447 131 0.000010 -0.028202 -0.196855 132 -0.000060 -0.029240 -0.195639 133 0.142906 0.464007 -0.442716 134 -0.063572 0.443806 -0.497795 135 -0.013656 -0.633102 0.137202 ---------------------------------------- Tot 0.066765 1.556853 -0.480845 ---------------------------------------- Max 0.633102 Res 0.153761 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.633102 constrained Stress-tensor-Voigt (kbar): -18.44 -18.77 -11.70 0.01 -0.44 -0.02 (Free)E + p*V (eV/cell) -118137.3219 Target enthalpy (eV/cell) -118191.2689 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.352 0.928 0.018 0.220 0.351 0.222 0.070 0.040 0.085 0.094 0.062 0.090 0.083 0.088 134 2.356 0.936 0.018 0.220 0.351 0.222 0.070 0.040 0.085 0.093 0.062 0.090 0.083 0.087 135 2.426 1.084 0.015 0.208 0.378 0.229 0.055 0.035 0.066 0.081 0.053 0.082 0.072 0.068 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.689 1.827 -0.026 1.789 1.708 1.622 -0.103 -0.083 -0.069 0.006 0.005 0.004 0.004 0.006 2 6.804 1.842 -0.031 1.675 1.924 1.668 -0.083 -0.148 -0.072 0.007 0.006 0.004 0.007 0.006 3 6.776 1.851 -0.032 1.610 1.908 1.700 -0.065 -0.140 -0.087 0.006 0.006 0.004 0.006 0.007 4 6.782 1.839 -0.035 1.810 1.702 1.724 -0.118 -0.084 -0.089 0.008 0.008 0.006 0.003 0.006 5 6.783 1.850 -0.032 1.615 1.907 1.704 -0.063 -0.141 -0.088 0.006 0.006 0.005 0.007 0.007 6 6.743 1.828 -0.025 1.773 1.680 1.731 -0.107 -0.079 -0.088 0.008 0.008 0.005 0.003 0.006 7 6.671 1.829 -0.023 1.777 1.704 1.605 -0.098 -0.080 -0.066 0.006 0.005 0.004 0.004 0.005 8 6.797 1.841 -0.031 1.670 1.925 1.664 -0.084 -0.147 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.676 1.829 -0.024 1.777 1.707 1.610 -0.099 -0.081 -0.068 0.006 0.005 0.004 0.004 0.005 10 6.796 1.842 -0.031 1.670 1.923 1.664 -0.084 -0.147 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.784 1.850 -0.032 1.616 1.907 1.705 -0.063 -0.141 -0.088 0.006 0.006 0.005 0.007 0.007 12 6.744 1.828 -0.025 1.774 1.680 1.730 -0.107 -0.079 -0.088 0.008 0.008 0.005 0.003 0.006 25 6.806 1.859 -0.043 1.799 1.708 1.758 -0.111 -0.096 -0.101 0.007 0.007 0.006 0.007 0.006 26 6.803 1.858 -0.042 1.742 1.752 1.767 -0.098 -0.106 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.799 1.858 -0.042 1.799 1.699 1.758 -0.109 -0.096 -0.101 0.007 0.007 0.006 0.007 0.006 28 6.809 1.858 -0.043 1.747 1.757 1.768 -0.101 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.807 1.859 -0.043 1.799 1.709 1.758 -0.111 -0.096 -0.101 0.007 0.007 0.006 0.007 0.006 30 6.804 1.858 -0.042 1.742 1.752 1.768 -0.098 -0.106 -0.104 0.006 0.007 0.006 0.008 0.007 31 6.811 1.858 -0.043 1.745 1.783 1.743 -0.101 -0.112 -0.097 0.006 0.008 0.006 0.008 0.006 32 6.824 1.859 -0.046 1.784 1.713 1.791 -0.108 -0.093 -0.111 0.007 0.008 0.006 0.008 0.007 33 6.810 1.858 -0.043 1.742 1.783 1.745 -0.101 -0.112 -0.097 0.006 0.008 0.005 0.008 0.006 34 6.823 1.859 -0.045 1.785 1.715 1.786 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.810 1.858 -0.043 1.743 1.784 1.745 -0.101 -0.112 -0.097 0.006 0.008 0.005 0.008 0.006 36 6.823 1.859 -0.045 1.785 1.714 1.787 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 49 6.833 1.854 -0.043 1.779 1.751 1.775 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.822 1.854 -0.042 1.767 1.760 1.762 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.043 1.779 1.751 1.775 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.767 1.760 1.762 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.837 1.854 -0.044 1.781 1.754 1.777 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.821 1.854 -0.042 1.766 1.759 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.822 1.855 -0.042 1.758 1.763 1.768 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.836 1.855 -0.045 1.777 1.761 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.756 1.760 1.768 -0.102 -0.107 -0.104 0.006 0.008 0.006 0.008 0.007 58 6.836 1.855 -0.044 1.778 1.760 1.773 -0.109 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.822 1.855 -0.042 1.758 1.763 1.768 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.836 1.855 -0.045 1.777 1.760 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.255 0.414 0.260 1.981 1.969 1.968 1.982 1.962 0.007 0.009 0.009 0.006 0.005 0.238 0.247 0.198 14 11.200 0.369 0.232 1.966 1.984 1.974 1.979 1.972 0.006 0.003 0.008 0.007 0.007 0.197 0.237 0.258 15 11.268 0.443 0.239 1.980 1.971 1.969 1.983 1.963 0.007 0.009 0.009 0.006 0.005 0.237 0.248 0.197 16 11.205 0.372 0.241 1.968 1.984 1.974 1.977 1.969 0.006 0.003 0.008 0.007 0.006 0.192 0.240 0.260 17 11.253 0.410 0.261 1.981 1.970 1.968 1.982 1.962 0.007 0.009 0.009 0.006 0.005 0.239 0.247 0.198 18 11.200 0.369 0.233 1.966 1.984 1.974 1.979 1.972 0.006 0.003 0.008 0.007 0.007 0.197 0.237 0.258 19 11.173 0.338 0.231 1.972 1.979 1.975 1.981 1.971 0.007 0.005 0.007 0.004 0.006 0.236 0.232 0.227 20 11.164 0.349 0.278 1.976 1.978 1.962 1.974 1.979 0.003 0.007 0.008 0.008 0.005 0.198 0.215 0.224 21 11.179 0.342 0.230 1.973 1.980 1.975 1.980 1.971 0.006 0.005 0.007 0.005 0.006 0.237 0.233 0.229 22 11.166 0.357 0.270 1.977 1.979 1.964 1.974 1.978 0.004 0.007 0.007 0.008 0.005 0.198 0.216 0.222 23 11.178 0.342 0.229 1.973 1.980 1.975 1.980 1.971 0.006 0.005 0.007 0.005 0.006 0.237 0.233 0.229 24 11.166 0.359 0.269 1.977 1.979 1.964 1.974 1.978 0.004 0.007 0.008 0.008 0.005 0.198 0.216 0.222 37 11.173 0.339 0.234 1.978 1.980 1.972 1.978 1.976 0.005 0.005 0.006 0.006 0.005 0.226 0.230 0.232 38 11.200 0.391 0.206 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.227 39 11.172 0.338 0.235 1.978 1.980 1.972 1.978 1.976 0.005 0.005 0.006 0.006 0.005 0.226 0.230 0.232 40 11.200 0.390 0.206 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.227 41 11.164 0.325 0.241 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.226 0.230 0.231 42 11.207 0.393 0.206 1.977 1.980 1.976 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.228 43 11.198 0.376 0.217 1.975 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.222 0.227 0.241 44 11.174 0.318 0.250 1.978 1.978 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.236 0.234 0.226 45 11.198 0.376 0.217 1.975 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.222 0.227 0.241 46 11.173 0.316 0.251 1.978 1.978 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.236 0.234 0.226 47 11.201 0.383 0.213 1.975 1.980 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.222 0.227 0.242 48 11.173 0.321 0.247 1.978 1.979 1.972 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.235 0.234 0.226 61 11.167 0.328 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 62 11.165 0.318 0.244 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.232 63 11.168 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 64 11.163 0.316 0.245 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 65 11.168 0.328 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 66 11.164 0.317 0.244 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.232 67 11.172 0.338 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.225 68 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 69 11.177 0.341 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.233 0.226 70 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.230 0.232 71 11.172 0.338 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.225 72 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 85 11.171 0.321 0.243 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 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 cgvc: Finished line minimization 4. Mean atomic displacement = 0.0322 * Maximum dynamic memory allocated = 304 MB siesta: ============================== Begin CG move = 13 ============================== outcoor: Atomic coordinates (fractional): 0.48411695 0.43801257 0.38742643 2 1 O 0.48432075 0.91069860 0.37763561 2 2 O 0.98449468 0.16899265 0.37843443 2 3 O 0.98445252 0.64548456 0.38222754 2 4 O 0.64908449 0.16459772 0.37814825 2 5 O 0.64847079 0.64454225 0.38305540 2 6 O 0.81142383 0.44157541 0.38835662 2 7 O 0.81710897 0.91405256 0.37657786 2 8 O 0.15748396 0.44070090 0.38791003 2 9 O 0.15160999 0.91388790 0.37675713 2 10 O 0.31963595 0.16452381 0.37811854 2 11 O 0.31987948 0.64458165 0.38299446 2 12 O 0.64998780 0.31910635 0.36438681 3 13 Zn 0.65187365 0.83706368 0.36776525 3 14 Zn 0.98442516 0.32417137 0.36672980 3 15 Zn 0.98438631 0.84446463 0.36605326 3 16 Zn 0.31790136 0.31893749 0.36426779 3 17 Zn 0.31694352 0.83703563 0.36780768 3 18 Zn 0.48437054 0.07707678 0.36638426 3 19 Zn 0.48429275 0.60150303 0.35992603 3 20 Zn 0.15110951 0.08255778 0.36612854 3 21 Zn 0.15170333 0.60015606 0.36049393 3 22 Zn 0.81763348 0.08309652 0.36609027 3 23 Zn 0.81694529 0.59995337 0.36064320 3 24 Zn 0.65040914 0.33485600 0.32404215 2 25 O 0.65123423 0.82587185 0.32417843 2 26 O 0.98434572 0.33840519 0.32545188 2 27 O 0.98442544 0.82511166 0.32340008 2 28 O 0.31833038 0.33480561 0.32399058 2 29 O 0.31744168 0.82614214 0.32423195 2 30 O 0.48440523 0.08117783 0.32225520 2 31 O 0.48437141 0.58082450 0.32069068 2 32 O 0.14994854 0.08353154 0.32210547 2 33 O 0.15178091 0.58158202 0.32151068 2 34 O 0.81880424 0.08364674 0.32207909 2 35 O 0.81694218 0.58151780 0.32160175 2 36 O 0.81741867 0.41198411 0.30820806 3 37 Zn 0.81738267 0.91331627 0.30983457 3 38 Zn 0.15130577 0.41194126 0.30816846 3 39 Zn 0.15134212 0.91332526 0.30979727 3 40 Zn 0.48440472 0.41184157 0.30773117 3 41 Zn 0.48437952 0.91238603 0.30987831 3 42 Zn 0.65087027 0.16214814 0.30845514 3 43 Zn 0.65093073 0.67053022 0.30680146 3 44 Zn 0.31788317 0.16209706 0.30848223 3 45 Zn 0.31781486 0.67076905 0.30685184 3 46 Zn 0.98440201 0.16826306 0.30882058 3 47 Zn 0.98430332 0.66631128 0.30677321 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31935852 0.50755581 0.40239168 1 133 Al 0.64868982 0.50743177 0.40246984 1 134 Al 0.98456051 0.51531104 0.40487531 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 14 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 -8.2996 D Electric field for dipole correction = 0.000000 0.000000 0.002294 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.8165 -118191.5633 -118191.5861 0.1845 -3.5491 Dipole moment in unit cell = 0.0000 0.0000 18.7091 D Electric field for dipole correction = 0.000000 0.000000 -0.005171 Ry/Bohr/e siesta: 2 -118253.1023 -118188.1397 -118188.1633 1.1013 -2.3007 Dipole moment in unit cell = 0.0000 0.0000 -7.7818 D Electric field for dipole correction = 0.000000 0.000000 0.002151 Ry/Bohr/e siesta: 3 -118191.6782 -118191.5538 -118191.6758 0.1612 -3.6370 Dipole moment in unit cell = 0.0000 0.0000 -5.3784 D Electric field for dipole correction = 0.000000 0.000000 0.001487 Ry/Bohr/e siesta: 4 -118191.4372 -118191.4584 -118191.4840 0.0627 -4.0664 Dipole moment in unit cell = 0.0000 0.0000 -4.6895 D Electric field for dipole correction = 0.000000 0.000000 0.001296 Ry/Bohr/e siesta: 5 -118191.4419 -118191.4127 -118191.4321 0.0399 -4.1988 Dipole moment in unit cell = 0.0000 0.0000 -4.5687 D Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e siesta: 6 -118191.4424 -118191.3995 -118191.4188 0.0302 -4.2237 Dipole moment in unit cell = 0.0000 0.0000 -5.0180 D Electric field for dipole correction = 0.000000 0.000000 0.001387 Ry/Bohr/e siesta: 7 -118191.4277 -118191.3698 -118191.3892 0.0280 -4.1536 Dipole moment in unit cell = 0.0000 0.0000 -5.1594 D Electric field for dipole correction = 0.000000 0.000000 0.001426 Ry/Bohr/e siesta: 8 -118191.4215 -118191.3782 -118191.3976 0.0237 -4.1262 Dipole moment in unit cell = 0.0000 0.0000 -5.3437 D Electric field for dipole correction = 0.000000 0.000000 0.001477 Ry/Bohr/e siesta: 9 -118191.4165 -118191.3387 -118191.3581 0.0132 -4.0923 Dipole moment in unit cell = 0.0000 0.0000 -5.3616 D Electric field for dipole correction = 0.000000 0.000000 0.001482 Ry/Bohr/e siesta: 10 -118191.4151 -118191.3352 -118191.3545 0.0208 -4.0879 Dipole moment in unit cell = 0.0000 0.0000 -5.3521 D Electric field for dipole correction = 0.000000 0.000000 0.001479 Ry/Bohr/e siesta: 11 -118191.4122 -118191.3365 -118191.3558 0.0031 -4.0920 Dipole moment in unit cell = 0.0000 0.0000 -5.3420 D Electric field for dipole correction = 0.000000 0.000000 0.001477 Ry/Bohr/e siesta: 12 -118191.4123 -118191.3369 -118191.3562 0.0030 -4.0941 Dipole moment in unit cell = 0.0000 0.0000 -5.2891 D Electric field for dipole correction = 0.000000 0.000000 0.001462 Ry/Bohr/e siesta: 13 -118191.4121 -118191.3565 -118191.3758 0.0021 -4.1034 Dipole moment in unit cell = 0.0000 0.0000 -5.2884 D Electric field for dipole correction = 0.000000 0.000000 0.001462 Ry/Bohr/e siesta: 14 -118191.4120 -118191.3668 -118191.3862 0.0019 -4.1027 Dipole moment in unit cell = 0.0000 0.0000 -5.2939 D Electric field for dipole correction = 0.000000 0.000000 0.001463 Ry/Bohr/e siesta: 15 -118191.4119 -118191.3907 -118191.4101 0.0008 -4.0997 Dipole moment in unit cell = 0.0000 0.0000 -5.3049 D Electric field for dipole correction = 0.000000 0.000000 0.001466 Ry/Bohr/e siesta: 16 -118191.4117 -118191.4045 -118191.4239 0.0002 -4.0991 Dipole moment in unit cell = 0.0000 0.0000 -5.3016 D Electric field for dipole correction = 0.000000 0.000000 0.001465 Ry/Bohr/e siesta: E_KS(eV) = -118191.4043 siesta: Atomic forces (eV/Ang): 1 0.014825 0.153863 0.112031 2 0.027992 -0.210665 0.104337 3 -0.009478 -0.544176 0.096267 4 0.003576 -0.230209 0.019377 5 0.117791 0.076900 0.051923 6 0.084067 0.030938 -0.215350 7 0.310855 -0.057469 0.041150 8 0.078911 0.076321 0.105252 9 -0.300268 -0.018862 0.054238 10 -0.080607 0.042893 0.102533 11 -0.121277 0.076035 0.047100 12 -0.078812 0.041912 -0.224715 13 0.105277 -0.343569 0.095166 14 -0.253059 0.111020 0.089423 15 0.005386 0.112417 -0.249466 16 0.014899 -0.073051 0.083265 17 -0.053129 -0.328472 0.111237 18 0.202997 0.116627 0.079240 19 -0.001998 0.197543 0.194612 20 0.008137 0.278733 -0.039825 21 -0.023679 -0.150732 0.210777 22 -0.100383 0.151485 0.383367 23 0.039449 -0.110792 0.206429 24 0.079489 0.152515 0.380818 25 0.025552 0.086017 -0.168080 26 -0.025855 0.174140 0.101389 27 0.003991 0.080792 -0.027146 28 -0.001878 0.087372 0.033124 29 -0.027515 0.091722 -0.193940 30 0.027265 0.162238 0.093525 31 0.003352 0.066955 0.002840 32 -0.002855 0.075511 -0.099047 33 -0.000984 -0.006502 0.028382 34 0.056968 -0.067225 -0.462640 35 -0.002822 -0.011894 0.031913 36 -0.058367 -0.056400 -0.444773 37 0.084649 0.035091 0.182965 38 0.063966 0.036149 0.042947 39 -0.082723 0.036418 0.204547 40 -0.061980 0.032346 0.044940 41 -0.001400 -0.035898 0.230576 42 0.000468 0.047600 0.032395 43 -0.006742 -0.013953 0.095978 44 0.070901 -0.089295 0.068518 45 0.003516 -0.010602 0.101254 46 -0.062901 -0.116481 0.061275 47 0.001783 0.003917 0.126410 48 -0.000087 0.039777 0.282458 49 0.012216 0.042140 0.192748 50 -0.025441 -0.141671 0.377824 51 -0.016030 0.038615 0.176039 52 0.023949 -0.136415 0.372674 53 0.003490 0.037728 -0.095921 54 0.002456 -0.159704 0.409373 55 -0.012552 0.243806 0.424353 56 0.010234 -0.123824 -0.017767 57 -0.003519 0.303060 0.422829 58 -0.006082 -0.166461 -0.151279 59 0.009668 0.241596 0.421664 60 -0.007586 -0.123475 -0.045089 61 0.001211 -0.039265 0.074620 62 -0.015593 0.062883 -0.226961 63 0.003312 -0.032304 0.042360 64 -0.002780 0.071909 -0.212339 65 0.004204 -0.040341 0.073648 66 0.025418 0.067342 -0.221660 67 -0.005725 -0.265803 -0.347097 68 -0.009180 0.218136 -0.201792 69 0.003621 -0.265365 -0.364192 70 0.000860 0.227194 -0.153963 71 0.005730 -0.264319 -0.347960 72 0.011096 0.230975 -0.203155 73 0.002124 0.020799 -0.018479 74 -0.001634 -0.014491 0.115249 75 0.002130 0.019675 -0.013652 76 0.004741 -0.015243 0.119189 77 0.000257 0.020091 -0.019512 78 0.001827 -0.016850 0.109579 79 0.000422 0.057380 0.116788 80 0.001161 -0.048208 0.041521 81 0.000080 0.058980 0.107780 82 -0.000181 -0.050527 0.045697 83 0.002164 0.056098 0.119642 84 0.000509 -0.051013 0.048334 85 0.000565 -0.014025 0.072882 86 0.001673 0.089578 0.020525 87 -0.002662 -0.010499 0.078593 88 -0.003627 0.090528 0.026745 89 -0.000020 -0.017529 0.078419 90 -0.001019 0.090485 0.027018 91 -0.000795 -0.031288 -0.169854 92 0.001052 -0.005643 -0.116613 93 0.002336 -0.032832 -0.175578 94 -0.000115 -0.006638 -0.116418 95 -0.002469 -0.032983 -0.178564 96 -0.001471 -0.001644 -0.114212 97 0.000364 0.036189 0.162609 98 0.001072 0.007261 0.180944 99 -0.000277 0.036789 0.162708 100 0.000069 0.008167 0.181686 101 0.000448 0.035810 0.163317 102 0.000474 0.007335 0.181755 103 0.001859 -0.014710 0.042956 104 0.002246 -0.024330 0.016037 105 -0.001016 -0.014896 0.041578 106 -0.000676 -0.023635 0.013176 107 -0.000465 -0.013596 0.042111 108 -0.000393 -0.023137 0.017255 109 -0.000224 -0.173544 -0.167150 110 -0.000025 -0.161984 -0.183785 111 -0.000090 -0.172239 -0.167305 112 0.000112 -0.161695 -0.183369 113 -0.000758 -0.171590 -0.168113 114 -0.001008 -0.162350 -0.183868 115 -0.000228 0.055215 -0.209781 116 -0.001002 0.082355 -0.203761 117 -0.000346 0.054957 -0.208977 118 -0.000991 0.080543 -0.204447 119 0.000273 0.052763 -0.210680 120 0.000125 0.081802 -0.202971 121 -0.000075 0.071482 -0.342354 122 -0.000157 0.061591 -0.337306 123 -0.000023 0.072410 -0.336828 124 0.000285 0.062526 -0.333918 125 0.000012 0.070863 -0.350340 126 0.000050 0.060313 -0.348605 127 -0.000019 -0.029388 -0.205512 128 0.000024 -0.030957 -0.207637 129 0.000026 -0.030223 -0.210463 130 -0.000036 -0.031399 -0.209823 131 0.000007 -0.028267 -0.197225 132 -0.000055 -0.029333 -0.196016 133 0.115236 0.080416 0.198215 134 -0.151519 0.117516 0.184075 135 0.021661 0.096349 -0.055377 ---------------------------------------- Tot 0.082245 0.315016 -1.224155 ---------------------------------------- Max 0.544176 Res 0.137067 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.544176 constrained Stress-tensor-Voigt (kbar): -18.50 -18.31 -12.63 -0.00 -0.72 -0.02 (Free)E + p*V (eV/cell) -118136.8956 Target enthalpy (eV/cell) -118191.4237 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.312 0.876 0.021 0.217 0.334 0.217 0.072 0.040 0.092 0.100 0.066 0.095 0.090 0.092 134 2.310 0.874 0.021 0.218 0.331 0.216 0.072 0.040 0.092 0.100 0.066 0.095 0.091 0.092 135 2.436 1.072 0.015 0.212 0.369 0.229 0.060 0.033 0.070 0.084 0.057 0.086 0.075 0.074 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.681 1.818 -0.021 1.785 1.704 1.615 -0.099 -0.081 -0.065 0.006 0.005 0.004 0.004 0.005 2 6.797 1.843 -0.031 1.670 1.915 1.671 -0.083 -0.147 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.772 1.852 -0.031 1.606 1.899 1.707 -0.062 -0.139 -0.088 0.005 0.006 0.005 0.006 0.007 4 6.755 1.834 -0.029 1.788 1.689 1.719 -0.110 -0.079 -0.086 0.008 0.008 0.005 0.003 0.006 5 6.773 1.854 -0.032 1.611 1.895 1.704 -0.064 -0.139 -0.087 0.005 0.006 0.005 0.007 0.007 6 6.760 1.830 -0.028 1.789 1.688 1.733 -0.113 -0.081 -0.089 0.008 0.008 0.005 0.003 0.006 7 6.673 1.823 -0.022 1.779 1.704 1.609 -0.098 -0.080 -0.066 0.006 0.005 0.003 0.004 0.005 8 6.799 1.842 -0.031 1.673 1.918 1.667 -0.084 -0.146 -0.070 0.007 0.006 0.004 0.007 0.006 9 6.674 1.825 -0.023 1.778 1.706 1.609 -0.098 -0.080 -0.066 0.006 0.005 0.003 0.004 0.005 10 6.798 1.842 -0.031 1.673 1.917 1.668 -0.084 -0.146 -0.070 0.007 0.006 0.004 0.007 0.006 11 6.773 1.854 -0.032 1.612 1.895 1.704 -0.064 -0.139 -0.087 0.005 0.006 0.005 0.007 0.007 12 6.761 1.830 -0.028 1.789 1.689 1.733 -0.113 -0.081 -0.089 0.008 0.008 0.005 0.003 0.006 25 6.806 1.860 -0.044 1.802 1.702 1.760 -0.111 -0.094 -0.102 0.007 0.007 0.006 0.007 0.006 26 6.803 1.859 -0.042 1.741 1.752 1.767 -0.097 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.795 1.859 -0.042 1.798 1.695 1.756 -0.108 -0.095 -0.101 0.006 0.007 0.006 0.007 0.006 28 6.809 1.858 -0.043 1.747 1.757 1.768 -0.100 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.807 1.860 -0.044 1.802 1.703 1.761 -0.112 -0.094 -0.102 0.007 0.007 0.006 0.007 0.006 30 6.803 1.859 -0.042 1.741 1.752 1.767 -0.097 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 31 6.809 1.859 -0.043 1.742 1.783 1.743 -0.100 -0.112 -0.097 0.006 0.008 0.006 0.008 0.006 32 6.820 1.860 -0.046 1.781 1.709 1.791 -0.108 -0.092 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.808 1.859 -0.042 1.741 1.782 1.745 -0.100 -0.111 -0.097 0.006 0.008 0.005 0.008 0.006 34 6.823 1.859 -0.046 1.786 1.711 1.789 -0.109 -0.091 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.808 1.859 -0.042 1.741 1.782 1.745 -0.100 -0.111 -0.097 0.006 0.008 0.005 0.008 0.006 36 6.822 1.859 -0.045 1.785 1.710 1.789 -0.109 -0.091 -0.110 0.007 0.007 0.006 0.008 0.007 49 6.833 1.854 -0.044 1.780 1.750 1.775 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.821 1.854 -0.042 1.766 1.760 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.044 1.780 1.750 1.776 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.821 1.854 -0.042 1.766 1.760 1.761 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.839 1.854 -0.044 1.783 1.753 1.778 -0.109 -0.101 -0.110 0.007 0.008 0.006 0.008 0.007 54 6.820 1.854 -0.042 1.765 1.759 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.822 1.856 -0.042 1.758 1.763 1.769 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.836 1.856 -0.045 1.777 1.761 1.772 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.756 1.760 1.769 -0.102 -0.107 -0.104 0.006 0.008 0.006 0.008 0.007 58 6.837 1.855 -0.045 1.778 1.760 1.773 -0.109 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.822 1.855 -0.042 1.758 1.763 1.769 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.836 1.855 -0.045 1.777 1.760 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.766 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.749 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 11.269 0.435 0.257 1.981 1.969 1.966 1.982 1.964 0.007 0.009 0.009 0.007 0.005 0.241 0.244 0.194 14 11.204 0.369 0.236 1.967 1.984 1.974 1.979 1.972 0.005 0.003 0.008 0.007 0.006 0.196 0.237 0.261 15 11.275 0.439 0.250 1.981 1.969 1.968 1.983 1.962 0.007 0.009 0.009 0.006 0.005 0.240 0.248 0.198 16 11.206 0.369 0.241 1.969 1.984 1.974 1.978 1.969 0.005 0.002 0.007 0.007 0.006 0.195 0.238 0.260 17 11.267 0.432 0.258 1.981 1.969 1.966 1.982 1.964 0.006 0.009 0.009 0.007 0.005 0.241 0.244 0.195 18 11.204 0.368 0.236 1.967 1.984 1.974 1.979 1.972 0.005 0.003 0.008 0.007 0.006 0.196 0.237 0.261 19 11.180 0.343 0.230 1.974 1.979 1.975 1.980 1.972 0.006 0.005 0.007 0.004 0.006 0.237 0.231 0.229 20 11.173 0.362 0.277 1.977 1.978 1.962 1.974 1.979 0.004 0.007 0.008 0.008 0.005 0.193 0.216 0.224 21 11.188 0.352 0.226 1.975 1.980 1.976 1.980 1.972 0.006 0.005 0.007 0.005 0.006 0.237 0.232 0.230 22 11.168 0.360 0.273 1.977 1.978 1.962 1.974 1.978 0.004 0.007 0.007 0.008 0.005 0.195 0.215 0.223 23 11.188 0.352 0.225 1.975 1.980 1.976 1.980 1.972 0.006 0.005 0.007 0.005 0.006 0.237 0.232 0.230 24 11.169 0.362 0.272 1.977 1.978 1.962 1.974 1.978 0.004 0.007 0.008 0.008 0.005 0.195 0.215 0.223 37 11.178 0.348 0.230 1.978 1.979 1.972 1.978 1.977 0.005 0.005 0.006 0.006 0.005 0.226 0.230 0.232 38 11.203 0.395 0.204 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.227 39 11.177 0.348 0.230 1.978 1.979 1.972 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.226 0.230 0.232 40 11.203 0.394 0.205 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.227 41 11.165 0.330 0.239 1.978 1.979 1.971 1.978 1.976 0.005 0.005 0.006 0.005 0.005 0.226 0.229 0.231 42 11.207 0.392 0.207 1.977 1.980 1.976 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.228 43 11.202 0.381 0.215 1.975 1.980 1.975 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.222 0.227 0.242 44 11.178 0.320 0.251 1.978 1.978 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.237 0.234 0.227 45 11.201 0.381 0.215 1.975 1.980 1.975 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.222 0.227 0.242 46 11.177 0.319 0.251 1.978 1.978 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.237 0.234 0.227 47 11.205 0.388 0.210 1.975 1.980 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.223 0.227 0.242 48 11.172 0.317 0.249 1.978 1.979 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.235 0.233 0.227 61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 62 11.165 0.318 0.244 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.232 63 11.168 0.328 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 64 11.162 0.315 0.245 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.232 65 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 66 11.164 0.317 0.244 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.232 67 11.172 0.337 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.231 0.232 69 11.177 0.341 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.233 0.225 70 11.175 0.342 0.230 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.230 0.232 71 11.173 0.337 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.231 0.232 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 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 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 306 MB siesta: ============================== Begin CG move = 14 ============================== outcoor: Atomic coordinates (fractional): 0.48411348 0.43799185 0.38736034 2 1 O 0.48432499 0.91068404 0.37760839 2 2 O 0.98449545 0.16890148 0.37841177 2 3 O 0.98445437 0.64533541 0.38222430 2 4 O 0.64907749 0.16465053 0.37811204 2 5 O 0.64843499 0.64457817 0.38305063 2 6 O 0.81134734 0.44150901 0.38830761 2 7 O 0.81713491 0.91411692 0.37655061 2 8 O 0.15758595 0.44064852 0.38786474 2 9 O 0.15158660 0.91395030 0.37673271 2 10 O 0.31963933 0.16457854 0.37808318 2 11 O 0.31991934 0.64461023 0.38298988 2 12 O 0.64986848 0.31907933 0.36439675 3 13 Zn 0.65182155 0.83704588 0.36774827 3 14 Zn 0.98441369 0.32420479 0.36672789 3 15 Zn 0.98439312 0.84448622 0.36604048 3 16 Zn 0.31803375 0.31891377 0.36427969 3 17 Zn 0.31698173 0.83701921 0.36779042 3 18 Zn 0.48436752 0.07706094 0.36637366 3 19 Zn 0.48428834 0.60120661 0.35993855 3 20 Zn 0.15112894 0.08263332 0.36611788 3 21 Zn 0.15168942 0.60006655 0.36051056 3 22 Zn 0.81761903 0.08316025 0.36607975 3 23 Zn 0.81694642 0.59986195 0.36065797 3 24 Zn 0.65042180 0.33482172 0.32402151 2 25 O 0.65124190 0.82583243 0.32417412 2 26 O 0.98434493 0.33840842 0.32543858 2 27 O 0.98442563 0.82515659 0.32338993 2 28 O 0.31831866 0.33477314 0.32397030 2 29 O 0.31743318 0.82609689 0.32422725 2 30 O 0.48440536 0.08117394 0.32225402 2 31 O 0.48437183 0.58079980 0.32069357 2 32 O 0.14993625 0.08352909 0.32210265 2 33 O 0.15179002 0.58153588 0.32149308 2 34 O 0.81881516 0.08364365 0.32207627 2 35 O 0.81693356 0.58147262 0.32158648 2 36 O 0.81743401 0.41197924 0.30821404 3 37 Zn 0.81736143 0.91331075 0.30982691 3 38 Zn 0.15129055 0.41193667 0.30817559 3 39 Zn 0.15136477 0.91331986 0.30978992 3 40 Zn 0.48440404 0.41185119 0.30774234 3 41 Zn 0.48437832 0.91235682 0.30987302 3 42 Zn 0.65087679 0.16213594 0.30845654 3 43 Zn 0.65094219 0.67043382 0.30680197 3 44 Zn 0.31787686 0.16208563 0.30848420 3 45 Zn 0.31780712 0.67067607 0.30685142 3 46 Zn 0.98440162 0.16827799 0.30882428 3 47 Zn 0.98430144 0.66626693 0.30677952 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31932615 0.50749424 0.40245075 1 133 Al 0.64867586 0.50739000 0.40253433 1 134 Al 0.98457175 0.51555475 0.40490353 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.0684 D Electric field for dipole correction = 0.000000 0.000000 0.001401 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.4153 -118191.3883 -118191.4077 0.0078 -4.1545 Dipole moment in unit cell = 0.0000 0.0000 -6.0946 D Electric field for dipole correction = 0.000000 0.000000 0.001685 Ry/Bohr/e siesta: 2 -118191.4250 -118191.4011 -118191.4204 0.0189 -3.9648 Dipole moment in unit cell = 0.0000 0.0000 -5.2876 D Electric field for dipole correction = 0.000000 0.000000 0.001462 Ry/Bohr/e siesta: 3 -118191.4126 -118191.3924 -118191.4118 0.0021 -4.1139 Dipole moment in unit cell = 0.0000 0.0000 -5.2959 D Electric field for dipole correction = 0.000000 0.000000 0.001464 Ry/Bohr/e siesta: 4 -118191.4125 -118191.3930 -118191.4124 0.0018 -4.1122 Dipole moment in unit cell = 0.0000 0.0000 -5.2653 D Electric field for dipole correction = 0.000000 0.000000 0.001455 Ry/Bohr/e siesta: 5 -118191.4128 -118191.4022 -118191.4216 0.0012 -4.1161 Dipole moment in unit cell = 0.0000 0.0000 -5.2573 D Electric field for dipole correction = 0.000000 0.000000 0.001453 Ry/Bohr/e siesta: 6 -118191.4127 -118191.4103 -118191.4297 0.0006 -4.1179 Dipole moment in unit cell = 0.0000 0.0000 -5.2592 D Electric field for dipole correction = 0.000000 0.000000 0.001454 Ry/Bohr/e siesta: 7 -118191.4127 -118191.4107 -118191.4301 0.0008 -4.1176 Dipole moment in unit cell = 0.0000 0.0000 -5.2587 D Electric field for dipole correction = 0.000000 0.000000 0.001454 Ry/Bohr/e siesta: 8 -118191.4126 -118191.4125 -118191.4318 0.0001 -4.1176 Dipole moment in unit cell = 0.0000 0.0000 -5.2586 D Electric field for dipole correction = 0.000000 0.000000 0.001453 Ry/Bohr/e siesta: E_KS(eV) = -118191.4125 siesta: Atomic forces (eV/Ang): 1 0.013772 0.153625 0.122723 2 0.025758 -0.200648 0.111206 3 -0.009102 -0.512982 0.098289 4 0.002615 -0.198247 0.015568 5 0.112995 0.055491 0.070119 6 0.086704 0.000135 -0.198435 7 0.308159 -0.051581 0.055869 8 0.064802 0.066192 0.106398 9 -0.297942 -0.015653 0.063463 10 -0.066484 0.035444 0.102664 11 -0.115609 0.054225 0.065445 12 -0.083800 0.013619 -0.206955 13 0.117378 -0.313462 0.074109 14 -0.228108 0.113964 0.094324 15 0.006035 0.102269 -0.245947 16 0.013425 -0.066720 0.078836 17 -0.067167 -0.299996 0.088361 18 0.185230 0.117919 0.084491 19 -0.001656 0.195205 0.187221 20 0.009147 0.245572 -0.041353 21 -0.026323 -0.149355 0.203734 22 -0.081554 0.141558 0.360552 23 0.040830 -0.115542 0.201480 24 0.065471 0.148530 0.361568 25 0.023983 0.086348 -0.145591 26 -0.026517 0.170819 0.098207 27 0.004008 0.078366 -0.013563 28 -0.001962 0.078296 0.033298 29 -0.025989 0.091283 -0.170989 30 0.028288 0.160227 0.091052 31 0.003250 0.063329 0.003015 32 -0.002554 0.075576 -0.094358 33 0.000272 -0.006604 0.028328 34 0.054222 -0.061077 -0.430910 35 -0.003809 -0.011864 0.031529 36 -0.055378 -0.050739 -0.416397 37 0.080209 0.031713 0.175776 38 0.065030 0.036803 0.043926 39 -0.077626 0.035326 0.189638 40 -0.062295 0.032720 0.045896 41 -0.001191 -0.040021 0.218139 42 0.000671 0.050015 0.032591 43 -0.007233 -0.013428 0.091949 44 0.068276 -0.069044 0.069205 45 0.004400 -0.010063 0.097946 46 -0.057677 -0.097677 0.059575 47 0.002081 0.002153 0.122613 48 0.000022 0.045551 0.281057 49 0.012483 0.041976 0.195217 50 -0.025717 -0.141446 0.376800 51 -0.016335 0.038346 0.178815 52 0.024230 -0.136174 0.371714 53 0.003535 0.038228 -0.090778 54 0.002439 -0.159759 0.409817 55 -0.012495 0.242841 0.425339 56 0.009892 -0.123610 -0.016261 57 -0.003543 0.302852 0.424989 58 -0.006160 -0.166006 -0.147452 59 0.009633 0.240585 0.422796 60 -0.007166 -0.123257 -0.044137 61 0.001138 -0.038586 0.073596 62 -0.015162 0.062219 -0.227874 63 0.003268 -0.031416 0.041367 64 -0.002771 0.070749 -0.213765 65 0.004318 -0.039638 0.072645 66 0.024990 0.066543 -0.222438 67 -0.005505 -0.265277 -0.346879 68 -0.009267 0.217673 -0.202871 69 0.003743 -0.264800 -0.364855 70 0.000862 0.226403 -0.154646 71 0.005396 -0.263810 -0.347814 72 0.011177 0.230485 -0.204190 73 0.002154 0.020646 -0.017687 74 -0.001651 -0.014292 0.115932 75 0.002125 0.019496 -0.012913 76 0.004737 -0.014988 0.119794 77 0.000206 0.019913 -0.018743 78 0.001838 -0.016639 0.110269 79 0.000399 0.057299 0.117209 80 0.001151 -0.048217 0.042519 81 0.000059 0.058911 0.108234 82 -0.000158 -0.050445 0.046710 83 0.002222 0.056005 0.120092 84 0.000494 -0.051047 0.049359 85 0.000570 -0.013897 0.072108 86 0.001673 0.089341 0.019738 87 -0.002669 -0.010363 0.077845 88 -0.003625 0.090260 0.025891 89 -0.000016 -0.017403 0.077662 90 -0.001030 0.090218 0.026165 91 -0.000786 -0.031314 -0.170406 92 0.001026 -0.005454 -0.117418 93 0.002334 -0.032858 -0.176149 94 -0.000088 -0.006450 -0.117228 95 -0.002482 -0.033003 -0.179083 96 -0.001474 -0.001449 -0.115028 97 0.000350 0.036206 0.163082 98 0.001063 0.007380 0.181444 99 -0.000277 0.036777 0.163179 100 0.000070 0.008294 0.182189 101 0.000457 0.035835 0.163794 102 0.000483 0.007476 0.182239 103 0.001855 -0.014742 0.043382 104 0.002247 -0.024446 0.016577 105 -0.001019 -0.014907 0.042010 106 -0.000682 -0.023752 0.013735 107 -0.000470 -0.013638 0.042534 108 -0.000382 -0.023241 0.017787 109 -0.000227 -0.173403 -0.167285 110 -0.000025 -0.161978 -0.183900 111 -0.000095 -0.172093 -0.167434 112 0.000112 -0.161689 -0.183480 113 -0.000757 -0.171449 -0.168238 114 -0.001006 -0.162342 -0.183982 115 -0.000225 0.055141 -0.209897 116 -0.000998 0.082256 -0.203907 117 -0.000348 0.054889 -0.209097 118 -0.000988 0.080450 -0.204604 119 0.000268 0.052694 -0.210799 120 0.000120 0.081702 -0.203130 121 -0.000077 0.071384 -0.342555 122 -0.000152 0.061519 -0.337509 123 -0.000018 0.072293 -0.337013 124 0.000286 0.062458 -0.334106 125 0.000011 0.070760 -0.350534 126 0.000044 0.060245 -0.348800 127 -0.000018 -0.029308 -0.205163 128 0.000024 -0.030894 -0.207285 129 0.000026 -0.030143 -0.210115 130 -0.000036 -0.031336 -0.209471 131 0.000008 -0.028188 -0.196876 132 -0.000055 -0.029270 -0.195664 133 0.118317 0.104106 0.163694 134 -0.149036 0.137650 0.149458 135 0.019713 0.059964 -0.052620 ---------------------------------------- Tot 0.095614 0.319613 -1.188693 ---------------------------------------- Max 0.512982 Res 0.134129 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.512982 constrained Stress-tensor-Voigt (kbar): -18.50 -18.32 -12.57 -0.00 -0.71 -0.02 (Free)E + p*V (eV/cell) -118136.9689 Target enthalpy (eV/cell) -118191.4319 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.314 0.879 0.021 0.217 0.335 0.217 0.072 0.040 0.091 0.100 0.066 0.094 0.090 0.092 134 2.312 0.878 0.021 0.218 0.332 0.216 0.072 0.040 0.092 0.100 0.066 0.094 0.090 0.092 135 2.435 1.072 0.015 0.212 0.370 0.229 0.060 0.033 0.070 0.084 0.057 0.085 0.075 0.073 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.681 1.819 -0.022 1.786 1.704 1.615 -0.099 -0.081 -0.065 0.006 0.005 0.004 0.004 0.005 2 6.797 1.843 -0.031 1.670 1.916 1.671 -0.083 -0.147 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.773 1.852 -0.031 1.606 1.899 1.706 -0.062 -0.139 -0.088 0.005 0.006 0.005 0.006 0.007 4 6.756 1.834 -0.029 1.789 1.689 1.719 -0.111 -0.079 -0.086 0.008 0.008 0.005 0.003 0.006 5 6.773 1.854 -0.032 1.611 1.896 1.705 -0.064 -0.139 -0.087 0.005 0.006 0.005 0.007 0.007 6 6.759 1.830 -0.028 1.788 1.688 1.733 -0.112 -0.081 -0.089 0.008 0.008 0.005 0.003 0.006 7 6.673 1.823 -0.022 1.779 1.704 1.609 -0.098 -0.080 -0.066 0.006 0.005 0.003 0.004 0.005 8 6.799 1.842 -0.031 1.672 1.919 1.667 -0.084 -0.146 -0.070 0.007 0.006 0.004 0.007 0.006 9 6.674 1.825 -0.023 1.778 1.706 1.609 -0.098 -0.080 -0.067 0.006 0.005 0.003 0.004 0.005 10 6.798 1.842 -0.031 1.672 1.917 1.668 -0.084 -0.146 -0.070 0.007 0.006 0.004 0.007 0.006 11 6.773 1.854 -0.032 1.612 1.896 1.705 -0.064 -0.139 -0.087 0.005 0.006 0.005 0.007 0.007 12 6.760 1.830 -0.028 1.789 1.689 1.733 -0.113 -0.081 -0.089 0.008 0.008 0.005 0.003 0.006 25 6.806 1.860 -0.044 1.802 1.702 1.760 -0.111 -0.094 -0.102 0.007 0.007 0.006 0.007 0.006 26 6.803 1.859 -0.042 1.741 1.752 1.767 -0.097 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.795 1.859 -0.042 1.798 1.696 1.756 -0.108 -0.095 -0.101 0.006 0.007 0.006 0.007 0.006 28 6.809 1.858 -0.043 1.747 1.757 1.768 -0.100 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.807 1.860 -0.044 1.802 1.703 1.760 -0.111 -0.094 -0.102 0.007 0.007 0.006 0.007 0.006 30 6.803 1.859 -0.042 1.741 1.752 1.767 -0.097 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 31 6.809 1.859 -0.043 1.743 1.783 1.743 -0.100 -0.112 -0.097 0.006 0.008 0.006 0.008 0.006 32 6.820 1.860 -0.046 1.781 1.709 1.791 -0.108 -0.092 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.808 1.859 -0.042 1.741 1.782 1.745 -0.100 -0.111 -0.097 0.006 0.008 0.005 0.008 0.006 34 6.823 1.859 -0.046 1.786 1.711 1.789 -0.109 -0.091 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.808 1.859 -0.042 1.741 1.782 1.745 -0.100 -0.111 -0.097 0.006 0.008 0.005 0.008 0.006 36 6.822 1.859 -0.045 1.785 1.710 1.789 -0.109 -0.091 -0.110 0.007 0.007 0.006 0.008 0.007 49 6.833 1.854 -0.044 1.780 1.750 1.775 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.821 1.854 -0.042 1.766 1.760 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.044 1.780 1.750 1.776 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.821 1.854 -0.042 1.766 1.760 1.761 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.839 1.854 -0.044 1.783 1.753 1.778 -0.109 -0.101 -0.110 0.007 0.008 0.006 0.008 0.007 54 6.820 1.854 -0.042 1.765 1.759 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.822 1.856 -0.042 1.758 1.763 1.769 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.836 1.856 -0.045 1.777 1.761 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.756 1.760 1.769 -0.102 -0.107 -0.104 0.006 0.008 0.006 0.008 0.007 58 6.837 1.855 -0.045 1.778 1.760 1.773 -0.109 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.822 1.855 -0.042 1.758 1.763 1.769 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.836 1.855 -0.045 1.777 1.760 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.766 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.749 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 11.268 0.434 0.257 1.981 1.969 1.966 1.982 1.964 0.007 0.009 0.009 0.007 0.005 0.240 0.244 0.194 14 11.204 0.369 0.235 1.967 1.984 1.974 1.979 1.972 0.005 0.003 0.008 0.007 0.006 0.196 0.237 0.261 15 11.274 0.439 0.250 1.981 1.969 1.968 1.983 1.962 0.007 0.009 0.009 0.006 0.005 0.240 0.249 0.198 16 11.206 0.369 0.241 1.969 1.984 1.974 1.978 1.969 0.005 0.002 0.007 0.007 0.006 0.195 0.238 0.260 17 11.266 0.431 0.258 1.981 1.969 1.966 1.982 1.964 0.006 0.009 0.009 0.007 0.005 0.240 0.244 0.195 18 11.204 0.368 0.236 1.967 1.984 1.974 1.979 1.972 0.005 0.003 0.008 0.007 0.006 0.196 0.237 0.261 19 11.179 0.343 0.230 1.974 1.979 1.975 1.981 1.972 0.006 0.005 0.007 0.004 0.006 0.237 0.231 0.229 20 11.172 0.361 0.277 1.977 1.978 1.962 1.974 1.979 0.004 0.007 0.008 0.008 0.005 0.193 0.216 0.224 21 11.188 0.351 0.226 1.975 1.980 1.976 1.980 1.972 0.006 0.005 0.007 0.005 0.006 0.237 0.232 0.230 22 11.168 0.360 0.273 1.977 1.978 1.962 1.974 1.978 0.004 0.007 0.007 0.008 0.005 0.196 0.215 0.223 23 11.187 0.352 0.226 1.975 1.980 1.976 1.980 1.972 0.006 0.005 0.007 0.005 0.006 0.237 0.232 0.230 24 11.168 0.362 0.272 1.977 1.978 1.962 1.974 1.978 0.004 0.007 0.008 0.008 0.005 0.195 0.215 0.223 37 11.178 0.348 0.230 1.978 1.979 1.972 1.978 1.977 0.005 0.005 0.006 0.006 0.005 0.226 0.230 0.232 38 11.203 0.394 0.204 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.227 39 11.177 0.347 0.231 1.978 1.979 1.972 1.978 1.977 0.005 0.005 0.006 0.006 0.005 0.226 0.230 0.232 40 11.203 0.394 0.205 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.227 41 11.164 0.330 0.239 1.978 1.979 1.971 1.978 1.976 0.005 0.005 0.006 0.005 0.005 0.226 0.229 0.231 42 11.207 0.392 0.207 1.977 1.980 1.976 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.228 43 11.201 0.381 0.215 1.975 1.980 1.975 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.222 0.227 0.242 44 11.177 0.320 0.251 1.978 1.978 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.237 0.234 0.227 45 11.201 0.381 0.215 1.975 1.980 1.975 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.222 0.227 0.242 46 11.177 0.319 0.251 1.978 1.978 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.237 0.234 0.227 47 11.205 0.388 0.210 1.975 1.980 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.223 0.227 0.242 48 11.172 0.317 0.249 1.978 1.979 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.235 0.233 0.227 61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 62 11.165 0.318 0.244 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.232 63 11.168 0.328 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 64 11.162 0.315 0.245 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.232 65 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 66 11.164 0.317 0.244 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.232 67 11.172 0.337 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.231 0.232 69 11.177 0.341 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.233 0.225 70 11.175 0.342 0.230 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.230 0.232 71 11.173 0.337 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.231 0.232 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 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 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 cgvc: Finished line minimization 5. Mean atomic displacement = 0.0306 * Maximum dynamic memory allocated = 307 MB siesta: ============================== Begin CG move = 15 ============================== outcoor: Atomic coordinates (fractional): 0.48427793 0.43942326 0.38838717 2 1 O 0.48450134 0.90932301 0.37813987 2 2 O 0.98440543 0.16608078 0.37886432 2 3 O 0.98445492 0.64563689 0.38229180 2 4 O 0.65016375 0.16443095 0.37867972 2 5 O 0.64964026 0.64414037 0.38275411 2 6 O 0.81501101 0.44192457 0.38900625 2 7 O 0.81739190 0.91383840 0.37707373 2 8 O 0.15370139 0.44116837 0.38853142 2 9 O 0.15128352 0.91345975 0.37721458 2 10 O 0.31857420 0.16432581 0.37863215 2 11 O 0.31869031 0.64436554 0.38267575 2 12 O 0.65236566 0.31700521 0.36440780 3 13 Zn 0.65043788 0.83813733 0.36812444 3 14 Zn 0.98460732 0.32458090 0.36631139 3 15 Zn 0.98442880 0.84371070 0.36633754 3 16 Zn 0.31582157 0.31690268 0.36429237 3 17 Zn 0.31815540 0.83812428 0.36815231 3 18 Zn 0.48438964 0.07875160 0.36683797 3 19 Zn 0.48442322 0.60671128 0.35971167 3 20 Zn 0.15065848 0.08056489 0.36661245 3 21 Zn 0.15113703 0.60224578 0.36095211 3 22 Zn 0.81815706 0.08149553 0.36656854 3 23 Zn 0.81751238 0.60211800 0.36112407 3 24 Zn 0.65047961 0.33590275 0.32401335 2 25 O 0.65091337 0.82762422 0.32440243 2 26 O 0.98438999 0.33897000 0.32557681 2 27 O 0.98440594 0.82520824 0.32357349 2 28 O 0.31823167 0.33586988 0.32391227 2 29 O 0.31778753 0.82787860 0.32444745 2 30 O 0.48443252 0.08170720 0.32227386 2 31 O 0.48434410 0.58168121 0.32048957 2 32 O 0.15008876 0.08350839 0.32218771 2 33 O 0.15215893 0.58163110 0.32093760 2 34 O 0.81864800 0.08359042 0.32216701 2 35 O 0.81654842 0.58163537 0.32102846 2 36 O 0.81795701 0.41228190 0.30845532 3 37 Zn 0.81819685 0.91366039 0.30999897 3 38 Zn 0.15078898 0.41226376 0.30842755 3 39 Zn 0.15053635 0.91363679 0.30996173 3 40 Zn 0.48440179 0.41142673 0.30799593 3 41 Zn 0.48439900 0.91309735 0.30999582 3 42 Zn 0.65073299 0.16218190 0.30860392 3 43 Zn 0.65140696 0.67108188 0.30691941 3 44 Zn 0.31799296 0.16214811 0.30863533 3 45 Zn 0.31739079 0.67106278 0.30696317 3 46 Zn 0.98442481 0.16811213 0.30899825 3 47 Zn 0.98432455 0.66715802 0.30720491 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.32076935 0.50904481 0.40202182 1 133 Al 0.64752652 0.50895604 0.40201377 1 134 Al 0.98460898 0.51303739 0.40446472 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.5057 D Electric field for dipole correction = 0.000000 0.000000 0.001522 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.5957 -118191.5691 -118191.5885 0.1483 -3.9497 Dipole moment in unit cell = 0.0000 0.0000 -2.2265 D Electric field for dipole correction = 0.000000 0.000000 0.000615 Ry/Bohr/e siesta: 2 -118192.5635 -118191.2483 -118191.2677 0.5151 -4.3226 Dipole moment in unit cell = 0.0000 0.0000 -4.6979 D Electric field for dipole correction = 0.000000 0.000000 0.001299 Ry/Bohr/e siesta: 3 -118191.5222 -118191.5540 -118191.5873 0.0328 -4.0967 Dipole moment in unit cell = 0.0000 0.0000 -4.6456 D Electric field for dipole correction = 0.000000 0.000000 0.001284 Ry/Bohr/e siesta: 4 -118191.5245 -118191.5500 -118191.5694 0.0325 -4.1064 Dipole moment in unit cell = 0.0000 0.0000 -5.0755 D Electric field for dipole correction = 0.000000 0.000000 0.001403 Ry/Bohr/e siesta: 5 -118191.5157 -118191.5050 -118191.5244 0.0156 -4.0401 Dipole moment in unit cell = 0.0000 0.0000 -5.1465 D Electric field for dipole correction = 0.000000 0.000000 0.001422 Ry/Bohr/e siesta: 6 -118191.5180 -118191.4974 -118191.5168 0.0195 -4.0285 Dipole moment in unit cell = 0.0000 0.0000 -5.0266 D Electric field for dipole correction = 0.000000 0.000000 0.001389 Ry/Bohr/e siesta: 7 -118191.5081 -118191.4876 -118191.5070 0.0046 -4.0465 Dipole moment in unit cell = 0.0000 0.0000 -5.0111 D Electric field for dipole correction = 0.000000 0.000000 0.001385 Ry/Bohr/e siesta: 8 -118191.5083 -118191.4848 -118191.5042 0.0048 -4.0498 Dipole moment in unit cell = 0.0000 0.0000 -5.0176 D Electric field for dipole correction = 0.000000 0.000000 0.001387 Ry/Bohr/e siesta: 9 -118191.5066 -118191.4901 -118191.5095 0.0024 -4.0522 Dipole moment in unit cell = 0.0000 0.0000 -5.0179 D Electric field for dipole correction = 0.000000 0.000000 0.001387 Ry/Bohr/e siesta: 10 -118191.5066 -118191.4905 -118191.5099 0.0023 -4.0522 Dipole moment in unit cell = 0.0000 0.0000 -5.0461 D Electric field for dipole correction = 0.000000 0.000000 0.001395 Ry/Bohr/e siesta: 11 -118191.5062 -118191.4967 -118191.5160 0.0011 -4.0459 Dipole moment in unit cell = 0.0000 0.0000 -5.0329 D Electric field for dipole correction = 0.000000 0.000000 0.001391 Ry/Bohr/e siesta: 12 -118191.5063 -118191.4996 -118191.5190 0.0008 -4.0477 Dipole moment in unit cell = 0.0000 0.0000 -5.0165 D Electric field for dipole correction = 0.000000 0.000000 0.001387 Ry/Bohr/e siesta: 13 -118191.5065 -118191.5012 -118191.5206 0.0004 -4.0502 Dipole moment in unit cell = 0.0000 0.0000 -5.0260 D Electric field for dipole correction = 0.000000 0.000000 0.001389 Ry/Bohr/e siesta: E_KS(eV) = -118191.5040 siesta: Atomic forces (eV/Ang): 1 -0.001382 0.035770 -0.065249 2 -0.045845 0.343338 0.183815 3 0.024726 0.302747 -0.158639 4 0.006552 -0.135511 0.149135 5 0.048475 -0.092078 0.054747 6 -0.078242 0.375438 -0.235701 7 0.120908 -0.003676 -0.035768 8 -0.029567 -0.170927 0.115775 9 -0.092712 0.049512 0.002465 10 0.036014 -0.177152 0.153704 11 -0.065728 -0.083687 0.041276 12 0.102112 0.318439 -0.226415 13 -0.108228 0.053660 -0.048428 14 0.329849 -0.037770 -0.135210 15 -0.009561 -0.611791 0.051887 16 -0.032652 -0.080111 0.081107 17 0.115420 0.034002 -0.047101 18 -0.249142 -0.034875 -0.126023 19 -0.000410 -0.263925 0.315604 20 -0.022589 0.140283 -0.192838 21 0.010597 -0.070952 0.218352 22 -0.112697 0.202766 -0.403533 23 -0.025593 -0.162665 0.203375 24 0.121400 0.203007 -0.471696 25 0.069102 -0.065646 0.044181 26 0.032029 -0.012144 0.107393 27 -0.002149 -0.044272 -0.113928 28 0.000936 0.189524 0.177876 29 -0.064833 -0.067253 0.063898 30 -0.031792 -0.043715 0.095091 31 -0.003233 0.092127 0.217687 32 0.008444 0.048794 0.061301 33 -0.000541 0.038029 0.131596 34 -0.001291 0.050868 0.348928 35 0.000829 0.044547 0.126987 36 -0.002799 0.052598 0.376576 37 -0.015920 0.013375 0.009536 38 -0.094331 -0.012302 -0.064972 39 0.001650 0.012473 0.012770 40 0.093774 -0.010378 -0.073610 41 0.005415 0.195449 0.018149 42 -0.003234 -0.049252 -0.092287 43 0.071078 0.020517 -0.026356 44 -0.003162 -0.006482 -0.034872 45 -0.064858 0.016487 -0.021442 46 0.001610 0.033159 -0.029058 47 -0.004483 -0.005626 0.010490 48 -0.004980 0.008964 -0.159403 49 0.014941 0.003926 0.295981 50 -0.019366 -0.134235 0.463545 51 -0.019435 0.000974 0.282156 52 0.017423 -0.128820 0.458895 53 0.004393 0.018800 0.055732 54 0.003025 -0.144618 0.471738 55 -0.015652 0.230043 0.501461 56 -0.001019 -0.089087 0.039102 57 -0.003797 0.290524 0.512085 58 -0.006066 -0.133942 0.016042 59 0.013054 0.226877 0.498917 60 0.003511 -0.088975 0.009267 61 -0.000285 -0.037166 0.067628 62 0.006844 0.068167 -0.190054 63 0.002710 -0.030782 0.030387 64 -0.002176 0.071614 -0.191302 65 0.006249 -0.038171 0.066695 66 0.002524 0.071301 -0.185426 67 -0.014342 -0.241426 -0.334933 68 -0.010121 0.198703 -0.201502 69 0.004866 -0.238327 -0.358018 70 0.001009 0.183388 -0.160586 71 0.013135 -0.239872 -0.336961 72 0.011902 0.211609 -0.204417 73 0.001485 0.020767 -0.010587 74 -0.005167 -0.015241 0.105156 75 0.002200 0.019470 -0.007086 76 0.004763 -0.014881 0.115766 77 0.000786 0.019995 -0.011809 78 0.005310 -0.017357 0.099197 79 0.001803 0.051764 0.114535 80 0.001949 -0.042467 0.044112 81 -0.000121 0.052056 0.103104 82 -0.000208 -0.041669 0.041676 83 0.000991 0.050490 0.117748 84 -0.000245 -0.045197 0.050837 85 0.000633 -0.008136 0.069819 86 0.001778 0.085392 0.028411 87 -0.002732 -0.005474 0.075388 88 -0.006150 0.085391 0.029114 89 -0.000022 -0.012601 0.075062 90 0.001386 0.085451 0.029429 91 -0.001696 -0.027658 -0.166276 92 -0.001093 -0.009342 -0.118743 93 0.003361 -0.029250 -0.172221 94 0.001996 -0.010421 -0.118532 95 -0.002600 -0.031405 -0.176778 96 -0.001442 -0.004098 -0.116844 97 0.000466 0.034918 0.164211 98 0.001596 0.008643 0.179906 99 -0.000260 0.035313 0.164088 100 0.000041 0.009321 0.179619 101 0.000356 0.034576 0.164959 102 -0.000027 0.008698 0.180746 103 0.001598 -0.015677 0.041623 104 0.001849 -0.023367 0.017097 105 -0.000981 -0.015555 0.041019 106 -0.000685 -0.022859 0.014788 107 -0.000189 -0.014582 0.040711 108 0.000002 -0.022179 0.018302 109 -0.000236 -0.173235 -0.167992 110 -0.000036 -0.161999 -0.182937 111 -0.000234 -0.172103 -0.168202 112 -0.000296 -0.161898 -0.181998 113 -0.000598 -0.171459 -0.169017 114 -0.000587 -0.162533 -0.182519 115 -0.000210 0.056697 -0.209357 116 -0.000996 0.080662 -0.203423 117 -0.000060 0.056370 -0.208771 118 -0.000757 0.079064 -0.204635 119 -0.000035 0.054176 -0.210446 120 -0.000116 0.080314 -0.203167 121 -0.000067 0.070799 -0.343025 122 -0.000159 0.061902 -0.338446 123 -0.000103 0.071655 -0.337565 124 0.000208 0.062875 -0.335110 125 0.000048 0.070107 -0.351088 126 0.000188 0.060666 -0.349793 127 -0.000018 -0.029259 -0.204283 128 0.000025 -0.030694 -0.206472 129 0.000027 -0.030116 -0.209244 130 -0.000051 -0.031147 -0.208657 131 0.000006 -0.028161 -0.196006 132 -0.000039 -0.029082 -0.194850 133 -0.123154 -0.250244 0.454215 134 0.078923 -0.273157 0.482401 135 0.031124 0.164089 0.049542 ---------------------------------------- Tot 0.035825 0.101308 -0.955693 ---------------------------------------- Max 0.611791 Res 0.143926 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.611791 constrained Stress-tensor-Voigt (kbar): -19.64 -18.49 -11.30 0.01 -0.52 -0.01 (Free)E + p*V (eV/cell) -118137.0153 Target enthalpy (eV/cell) -118191.5233 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.305 0.873 0.022 0.214 0.327 0.214 0.071 0.040 0.096 0.102 0.066 0.094 0.094 0.093 134 2.297 0.864 0.022 0.214 0.323 0.213 0.072 0.040 0.097 0.102 0.066 0.095 0.095 0.094 135 2.407 1.021 0.016 0.213 0.360 0.228 0.063 0.035 0.076 0.087 0.059 0.089 0.080 0.080 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.679 1.814 -0.019 1.782 1.703 1.614 -0.096 -0.078 -0.063 0.006 0.005 0.003 0.003 0.005 2 6.798 1.842 -0.031 1.674 1.917 1.665 -0.085 -0.146 -0.068 0.007 0.006 0.004 0.007 0.006 3 6.765 1.854 -0.031 1.608 1.895 1.700 -0.065 -0.139 -0.085 0.005 0.006 0.004 0.006 0.007 4 6.760 1.836 -0.031 1.793 1.690 1.719 -0.112 -0.080 -0.087 0.008 0.008 0.005 0.003 0.006 5 6.772 1.856 -0.033 1.610 1.892 1.705 -0.063 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.777 1.834 -0.032 1.803 1.700 1.733 -0.118 -0.084 -0.090 0.008 0.008 0.005 0.004 0.006 7 6.667 1.819 -0.020 1.777 1.701 1.605 -0.096 -0.078 -0.063 0.006 0.005 0.003 0.003 0.005 8 6.798 1.842 -0.031 1.672 1.918 1.668 -0.084 -0.146 -0.070 0.007 0.006 0.004 0.006 0.006 9 6.668 1.821 -0.021 1.776 1.703 1.604 -0.097 -0.079 -0.063 0.006 0.005 0.003 0.003 0.005 10 6.799 1.842 -0.031 1.673 1.917 1.669 -0.084 -0.146 -0.071 0.007 0.006 0.004 0.007 0.006 11 6.772 1.856 -0.033 1.610 1.891 1.705 -0.064 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 12 6.776 1.834 -0.032 1.801 1.700 1.732 -0.117 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 25 6.806 1.860 -0.044 1.805 1.700 1.759 -0.112 -0.094 -0.101 0.007 0.007 0.006 0.007 0.006 26 6.800 1.859 -0.041 1.742 1.750 1.765 -0.098 -0.106 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.801 1.859 -0.043 1.803 1.696 1.759 -0.110 -0.094 -0.102 0.007 0.007 0.006 0.007 0.006 28 6.812 1.858 -0.043 1.747 1.759 1.771 -0.100 -0.108 -0.106 0.006 0.007 0.006 0.008 0.007 29 6.807 1.860 -0.044 1.805 1.701 1.759 -0.112 -0.094 -0.102 0.007 0.007 0.006 0.007 0.006 30 6.800 1.858 -0.041 1.742 1.750 1.765 -0.098 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.810 1.858 -0.043 1.744 1.784 1.742 -0.100 -0.112 -0.096 0.006 0.008 0.006 0.007 0.006 32 6.819 1.862 -0.046 1.779 1.708 1.791 -0.108 -0.091 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.807 1.858 -0.042 1.739 1.784 1.743 -0.100 -0.112 -0.096 0.006 0.008 0.005 0.007 0.006 34 6.819 1.860 -0.045 1.779 1.716 1.785 -0.107 -0.095 -0.109 0.007 0.007 0.006 0.007 0.007 35 6.807 1.858 -0.042 1.739 1.784 1.743 -0.100 -0.112 -0.097 0.006 0.008 0.005 0.007 0.006 36 6.817 1.860 -0.045 1.779 1.715 1.784 -0.107 -0.095 -0.108 0.007 0.007 0.006 0.007 0.007 49 6.831 1.854 -0.043 1.779 1.750 1.774 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.819 1.854 -0.041 1.765 1.759 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 51 6.832 1.854 -0.043 1.779 1.750 1.774 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.041 1.766 1.759 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.837 1.854 -0.044 1.782 1.752 1.777 -0.109 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.819 1.854 -0.042 1.765 1.758 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 55 6.821 1.855 -0.042 1.758 1.761 1.768 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.836 1.855 -0.044 1.776 1.760 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.756 1.758 1.768 -0.102 -0.107 -0.104 0.006 0.008 0.006 0.008 0.007 58 6.834 1.855 -0.044 1.775 1.761 1.771 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.820 1.855 -0.042 1.758 1.761 1.768 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.776 1.760 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.282 0.450 0.256 1.982 1.967 1.966 1.982 1.963 0.006 0.009 0.009 0.007 0.005 0.241 0.244 0.193 14 11.206 0.366 0.240 1.967 1.984 1.974 1.979 1.971 0.005 0.002 0.007 0.007 0.006 0.195 0.239 0.262 15 11.286 0.456 0.245 1.981 1.970 1.967 1.982 1.964 0.007 0.009 0.009 0.007 0.005 0.243 0.245 0.197 16 11.207 0.366 0.242 1.969 1.984 1.975 1.978 1.970 0.005 0.003 0.007 0.007 0.006 0.195 0.239 0.261 17 11.280 0.448 0.256 1.982 1.967 1.966 1.982 1.963 0.006 0.009 0.009 0.007 0.005 0.241 0.244 0.193 18 11.205 0.365 0.240 1.967 1.984 1.974 1.979 1.971 0.005 0.002 0.007 0.007 0.006 0.196 0.239 0.261 19 11.187 0.354 0.226 1.975 1.980 1.976 1.980 1.972 0.006 0.005 0.007 0.004 0.007 0.236 0.230 0.230 20 11.177 0.367 0.278 1.978 1.978 1.962 1.974 1.977 0.003 0.007 0.008 0.009 0.005 0.190 0.218 0.224 21 11.189 0.351 0.227 1.975 1.980 1.976 1.980 1.971 0.006 0.005 0.007 0.004 0.006 0.238 0.232 0.230 22 11.176 0.370 0.270 1.977 1.978 1.965 1.974 1.977 0.004 0.007 0.008 0.008 0.005 0.194 0.216 0.224 23 11.189 0.350 0.228 1.975 1.980 1.976 1.980 1.971 0.006 0.005 0.007 0.004 0.006 0.238 0.232 0.231 24 11.176 0.371 0.269 1.977 1.979 1.965 1.974 1.977 0.004 0.007 0.008 0.008 0.005 0.193 0.216 0.224 37 11.173 0.343 0.232 1.978 1.980 1.972 1.978 1.976 0.005 0.005 0.006 0.006 0.005 0.227 0.230 0.230 38 11.203 0.394 0.204 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.226 39 11.172 0.341 0.233 1.978 1.980 1.972 1.978 1.976 0.005 0.005 0.006 0.006 0.005 0.227 0.230 0.230 40 11.203 0.394 0.205 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.226 41 11.161 0.330 0.238 1.977 1.979 1.971 1.978 1.976 0.005 0.005 0.006 0.006 0.006 0.225 0.229 0.229 42 11.204 0.390 0.208 1.977 1.980 1.976 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.236 0.227 0.228 43 11.203 0.383 0.215 1.975 1.980 1.975 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.229 0.242 44 11.178 0.321 0.249 1.978 1.978 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.236 0.235 0.227 45 11.203 0.382 0.215 1.975 1.980 1.975 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.229 0.242 46 11.178 0.320 0.250 1.977 1.978 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.236 0.235 0.227 47 11.208 0.393 0.209 1.975 1.980 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.221 0.228 0.242 48 11.170 0.314 0.251 1.977 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.235 0.234 0.227 61 11.168 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 62 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.232 63 11.169 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 64 11.161 0.316 0.245 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.168 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 66 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.232 67 11.173 0.338 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.231 0.232 69 11.177 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.233 0.226 70 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.230 0.232 71 11.173 0.338 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.231 0.232 85 11.171 0.321 0.243 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 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 309 MB siesta: ============================== Begin CG move = 16 ============================== outcoor: Atomic coordinates (fractional): 0.48424327 0.43912161 0.38817078 2 1 O 0.48446418 0.90960982 0.37802787 2 2 O 0.98442440 0.16667520 0.37876895 2 3 O 0.98445481 0.64557336 0.38227757 2 4 O 0.64993484 0.16447723 0.37856009 2 5 O 0.64938627 0.64423263 0.38281660 2 6 O 0.81423894 0.44183700 0.38885902 2 7 O 0.81733774 0.91389709 0.37696349 2 8 O 0.15452001 0.44105882 0.38839092 2 9 O 0.15134739 0.91356313 0.37711303 2 10 O 0.31879866 0.16437906 0.37851646 2 11 O 0.31894931 0.64441711 0.38274194 2 12 O 0.65183942 0.31744230 0.36440547 3 13 Zn 0.65072947 0.83790733 0.36804517 3 14 Zn 0.98456651 0.32450164 0.36639916 3 15 Zn 0.98442128 0.84387413 0.36627494 3 16 Zn 0.31628775 0.31732649 0.36428970 3 17 Zn 0.31790806 0.83789140 0.36807605 3 18 Zn 0.48438498 0.07839532 0.36674013 3 19 Zn 0.48439480 0.60555125 0.35975948 3 20 Zn 0.15075762 0.08100078 0.36650822 3 21 Zn 0.15125344 0.60178654 0.36085906 3 22 Zn 0.81804368 0.08184635 0.36646554 3 23 Zn 0.81739311 0.60164257 0.36102585 3 24 Zn 0.65046743 0.33567494 0.32401507 2 25 O 0.65098261 0.82724662 0.32435432 2 26 O 0.98438050 0.33885166 0.32554768 2 27 O 0.98441009 0.82519736 0.32353481 2 28 O 0.31825000 0.33563876 0.32392450 2 29 O 0.31771285 0.82750313 0.32440104 2 30 O 0.48442680 0.08159482 0.32226968 2 31 O 0.48434995 0.58149546 0.32053256 2 32 O 0.15005662 0.08351275 0.32216979 2 33 O 0.15208118 0.58161104 0.32105466 2 34 O 0.81868322 0.08360163 0.32214789 2 35 O 0.81662958 0.58160107 0.32114605 2 36 O 0.81784680 0.41221812 0.30840447 3 37 Zn 0.81802080 0.91358671 0.30996271 3 38 Zn 0.15089467 0.41219483 0.30837445 3 39 Zn 0.15071093 0.91357000 0.30992553 3 40 Zn 0.48440226 0.41151618 0.30794249 3 41 Zn 0.48439464 0.91294129 0.30996994 3 42 Zn 0.65076329 0.16217222 0.30857286 3 43 Zn 0.65130902 0.67094531 0.30689466 3 44 Zn 0.31796849 0.16213494 0.30860348 3 45 Zn 0.31747853 0.67098128 0.30693962 3 46 Zn 0.98441993 0.16814708 0.30896159 3 47 Zn 0.98431968 0.66697023 0.30711527 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.32046522 0.50871805 0.40211221 1 133 Al 0.64776872 0.50862602 0.40212347 1 134 Al 0.98460113 0.51356789 0.40455719 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.8541 D Electric field for dipole correction = 0.000000 0.000000 0.001342 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.5184 -118191.4776 -118191.4970 0.0380 -4.1075 Dipole moment in unit cell = 0.0000 0.0000 -6.1146 D Electric field for dipole correction = 0.000000 0.000000 0.001690 Ry/Bohr/e siesta: 2 -118191.5648 -118191.4880 -118191.5073 0.1156 -3.8731 Dipole moment in unit cell = 0.0000 0.0000 -5.2131 D Electric field for dipole correction = 0.000000 0.000000 0.001441 Ry/Bohr/e siesta: 3 -118191.5120 -118191.4852 -118191.5045 0.0266 -4.0409 Dipole moment in unit cell = 0.0000 0.0000 -5.2133 D Electric field for dipole correction = 0.000000 0.000000 0.001441 Ry/Bohr/e siesta: 4 -118191.5119 -118191.4865 -118191.5059 0.0250 -4.0405 Dipole moment in unit cell = 0.0000 0.0000 -5.0878 D Electric field for dipole correction = 0.000000 0.000000 0.001406 Ry/Bohr/e siesta: 5 -118191.5129 -118191.5044 -118191.5237 0.0066 -4.0591 Dipole moment in unit cell = 0.0000 0.0000 -5.0723 D Electric field for dipole correction = 0.000000 0.000000 0.001402 Ry/Bohr/e siesta: 6 -118191.5122 -118191.5092 -118191.5285 0.0018 -4.0631 Dipole moment in unit cell = 0.0000 0.0000 -5.0606 D Electric field for dipole correction = 0.000000 0.000000 0.001399 Ry/Bohr/e siesta: 7 -118191.5121 -118191.5100 -118191.5294 0.0018 -4.0660 Dipole moment in unit cell = 0.0000 0.0000 -5.0805 D Electric field for dipole correction = 0.000000 0.000000 0.001404 Ry/Bohr/e siesta: 8 -118191.5119 -118191.5108 -118191.5301 0.0007 -4.0620 Dipole moment in unit cell = 0.0000 0.0000 -5.0823 D Electric field for dipole correction = 0.000000 0.000000 0.001405 Ry/Bohr/e siesta: 9 -118191.5119 -118191.5108 -118191.5301 0.0005 -4.0617 Dipole moment in unit cell = 0.0000 0.0000 -5.0736 D Electric field for dipole correction = 0.000000 0.000000 0.001402 Ry/Bohr/e siesta: 10 -118191.5120 -118191.5113 -118191.5307 0.0003 -4.0633 Dipole moment in unit cell = 0.0000 0.0000 -5.0738 D Electric field for dipole correction = 0.000000 0.000000 0.001402 Ry/Bohr/e siesta: E_KS(eV) = -118191.5114 siesta: Atomic forces (eV/Ang): 1 0.001359 0.065066 -0.015979 2 -0.029109 0.234493 0.169390 3 0.016459 0.154600 -0.114673 4 0.004344 -0.148599 0.118467 5 0.062283 -0.060404 0.052343 6 -0.041251 0.296391 -0.228123 7 0.170387 -0.014669 -0.022022 8 -0.009381 -0.120718 0.109713 9 -0.143730 0.038719 0.022828 10 0.013943 -0.131667 0.141230 11 -0.076133 -0.053850 0.041813 12 0.060913 0.257001 -0.223221 13 -0.067307 0.006931 -0.020980 14 0.204764 0.002969 -0.092462 15 -0.008090 -0.479714 -0.026296 16 -0.022881 -0.071578 0.076382 17 0.091563 -0.007881 -0.019984 18 -0.151902 0.001063 -0.089815 19 0.001430 -0.166850 0.301728 20 -0.016320 0.300417 -0.167459 21 0.002983 -0.111178 0.208232 22 -0.105517 0.176503 -0.236844 23 -0.014216 -0.166556 0.191865 24 0.108604 0.181629 -0.310658 25 0.059130 -0.031283 0.003928 26 0.019560 0.027216 0.105220 27 -0.000893 -0.018695 -0.089410 28 0.000339 0.165633 0.148231 29 -0.055733 -0.030987 0.014337 30 -0.018561 -0.000717 0.091597 31 -0.001529 0.084895 0.172721 32 0.006213 0.052294 0.027537 33 -0.000228 0.028405 0.110492 34 0.012364 0.027527 0.206485 35 -0.000510 0.032374 0.107602 36 -0.016025 0.030940 0.232979 37 0.005615 0.015813 0.065721 38 -0.061266 -0.000557 -0.043749 39 -0.012577 0.014833 0.052509 40 0.063767 0.007420 -0.051938 41 0.000577 0.145979 0.047387 42 -0.002837 -0.033729 -0.068345 43 0.049892 0.009967 -0.011048 44 0.013837 -0.019264 -0.017072 45 -0.045265 0.007695 -0.006605 46 -0.012236 0.006266 -0.008862 47 -0.004543 -0.003362 0.031539 48 0.004945 0.016892 -0.055983 49 0.014276 0.012084 0.276509 50 -0.020804 -0.135666 0.445644 51 -0.018623 0.009017 0.262218 52 0.018973 -0.130325 0.440914 53 0.004255 0.023086 0.026824 54 0.002912 -0.147605 0.459062 55 -0.015071 0.232746 0.486062 56 0.001348 -0.096820 0.028121 57 -0.003750 0.293245 0.494248 58 -0.006120 -0.141108 -0.015659 59 0.012442 0.229776 0.483505 60 0.001211 -0.096617 -0.001295 61 0.000042 -0.037541 0.068723 62 0.002383 0.067134 -0.198166 63 0.002822 -0.031006 0.032424 64 -0.002296 0.071659 -0.196397 65 0.005818 -0.038558 0.067778 66 0.007091 0.070520 -0.193367 67 -0.012548 -0.246613 -0.337893 68 -0.009950 0.202803 -0.201913 69 0.004622 -0.244128 -0.359802 70 0.000976 0.192502 -0.159472 71 0.011589 -0.245073 -0.339664 72 0.011764 0.215692 -0.204498 73 0.001622 0.020787 -0.011936 74 -0.004427 -0.015110 0.107524 75 0.002195 0.019470 -0.008219 76 0.004760 -0.014937 0.116748 77 0.000709 0.020010 -0.013132 78 0.004598 -0.017262 0.101608 79 0.001541 0.052969 0.115232 80 0.001806 -0.043689 0.043914 81 -0.000084 0.053524 0.104295 82 -0.000189 -0.043535 0.042801 83 0.001230 0.051703 0.118392 84 -0.000097 -0.046442 0.050665 85 0.000619 -0.009375 0.070213 86 0.001761 0.086239 0.026540 87 -0.002714 -0.006536 0.075831 88 -0.005632 0.086422 0.028360 89 -0.000021 -0.013646 0.075530 90 0.000896 0.086461 0.028668 91 -0.001505 -0.028403 -0.167243 92 -0.000660 -0.008528 -0.118559 93 0.003147 -0.029979 -0.173146 94 0.001567 -0.009592 -0.118391 95 -0.002576 -0.031733 -0.177364 96 -0.001448 -0.003535 -0.116597 97 0.000458 0.035219 0.164019 98 0.001461 0.008389 0.180283 99 -0.000255 0.035643 0.163932 100 0.000038 0.009117 0.180217 101 0.000377 0.034864 0.164761 102 0.000080 0.008440 0.181114 103 0.001632 -0.015522 0.042021 104 0.001927 -0.023613 0.017002 105 -0.000993 -0.015462 0.041272 106 -0.000682 -0.023063 0.014595 107 -0.000230 -0.014414 0.041128 108 -0.000071 -0.022438 0.018220 109 -0.000235 -0.173252 -0.167921 110 -0.000035 -0.161960 -0.183223 111 -0.000205 -0.172079 -0.168120 112 -0.000212 -0.161823 -0.182390 113 -0.000629 -0.171440 -0.168935 114 -0.000676 -0.162463 -0.182909 115 -0.000212 0.056351 -0.209538 116 -0.000996 0.080989 -0.203589 117 -0.000113 0.056041 -0.208906 118 -0.000806 0.079347 -0.204695 119 0.000025 0.053843 -0.210579 120 -0.000068 0.080600 -0.203226 121 -0.000070 0.071015 -0.342421 122 -0.000160 0.061886 -0.337732 123 -0.000085 0.071875 -0.336948 124 0.000232 0.062867 -0.334386 125 0.000042 0.070336 -0.350462 126 0.000154 0.060650 -0.349084 127 -0.000018 -0.029352 -0.205078 128 0.000025 -0.030818 -0.207255 129 0.000027 -0.030206 -0.210038 130 -0.000049 -0.031269 -0.209441 131 0.000006 -0.028251 -0.196800 132 -0.000041 -0.029204 -0.195633 133 -0.070915 -0.175598 0.391627 134 0.026993 -0.185389 0.411737 135 0.029963 0.135797 0.024861 ---------------------------------------- Tot 0.063374 0.317812 -1.036135 ---------------------------------------- Max 0.494248 Res 0.131289 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.479714 constrained Stress-tensor-Voigt (kbar): -19.38 -18.45 -11.56 0.01 -0.56 -0.01 (Free)E + p*V (eV/cell) -118137.0609 Target enthalpy (eV/cell) -118191.5307 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.307 0.874 0.022 0.215 0.329 0.215 0.071 0.040 0.095 0.101 0.066 0.094 0.093 0.092 134 2.300 0.867 0.022 0.215 0.325 0.214 0.072 0.040 0.096 0.102 0.066 0.095 0.094 0.093 135 2.413 1.033 0.016 0.213 0.362 0.228 0.062 0.034 0.075 0.087 0.059 0.088 0.079 0.078 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.679 1.815 -0.020 1.782 1.703 1.614 -0.097 -0.079 -0.063 0.006 0.005 0.003 0.003 0.005 2 6.798 1.842 -0.031 1.673 1.916 1.666 -0.085 -0.146 -0.069 0.007 0.006 0.004 0.007 0.006 3 6.766 1.853 -0.031 1.607 1.896 1.701 -0.065 -0.139 -0.086 0.005 0.006 0.004 0.006 0.007 4 6.759 1.836 -0.031 1.792 1.690 1.719 -0.112 -0.080 -0.087 0.008 0.008 0.005 0.003 0.006 5 6.772 1.855 -0.033 1.610 1.893 1.705 -0.064 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.773 1.833 -0.031 1.800 1.697 1.733 -0.117 -0.083 -0.090 0.008 0.008 0.005 0.003 0.006 7 6.668 1.820 -0.020 1.777 1.701 1.605 -0.097 -0.079 -0.064 0.006 0.005 0.003 0.004 0.005 8 6.798 1.842 -0.031 1.672 1.918 1.668 -0.084 -0.146 -0.070 0.007 0.006 0.004 0.007 0.006 9 6.669 1.822 -0.021 1.777 1.704 1.605 -0.097 -0.079 -0.064 0.006 0.005 0.003 0.004 0.005 10 6.799 1.842 -0.031 1.673 1.917 1.668 -0.084 -0.146 -0.070 0.007 0.006 0.004 0.007 0.006 11 6.772 1.855 -0.033 1.611 1.892 1.705 -0.064 -0.138 -0.087 0.005 0.006 0.005 0.007 0.007 12 6.772 1.833 -0.031 1.799 1.697 1.733 -0.116 -0.083 -0.090 0.008 0.008 0.005 0.003 0.006 25 6.806 1.860 -0.044 1.804 1.700 1.759 -0.112 -0.094 -0.102 0.007 0.007 0.006 0.007 0.006 26 6.801 1.859 -0.042 1.742 1.751 1.765 -0.098 -0.106 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.799 1.859 -0.043 1.802 1.696 1.758 -0.110 -0.094 -0.101 0.006 0.007 0.006 0.007 0.006 28 6.812 1.858 -0.043 1.747 1.759 1.770 -0.100 -0.108 -0.106 0.006 0.007 0.006 0.008 0.007 29 6.807 1.860 -0.044 1.804 1.702 1.760 -0.112 -0.094 -0.102 0.007 0.007 0.006 0.007 0.006 30 6.801 1.858 -0.042 1.742 1.750 1.765 -0.098 -0.106 -0.104 0.006 0.007 0.006 0.008 0.007 31 6.810 1.858 -0.043 1.743 1.783 1.742 -0.100 -0.112 -0.096 0.006 0.008 0.006 0.008 0.006 32 6.819 1.861 -0.046 1.779 1.708 1.791 -0.108 -0.092 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.807 1.858 -0.042 1.739 1.783 1.743 -0.100 -0.112 -0.097 0.006 0.008 0.005 0.007 0.006 34 6.820 1.860 -0.045 1.781 1.715 1.786 -0.108 -0.094 -0.109 0.007 0.007 0.006 0.008 0.007 35 6.807 1.859 -0.042 1.739 1.784 1.743 -0.100 -0.112 -0.097 0.006 0.008 0.005 0.007 0.006 36 6.818 1.860 -0.045 1.780 1.714 1.785 -0.108 -0.094 -0.109 0.007 0.007 0.006 0.007 0.007 49 6.832 1.854 -0.043 1.779 1.750 1.774 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.820 1.854 -0.041 1.766 1.759 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 51 6.832 1.854 -0.043 1.779 1.750 1.774 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.766 1.759 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.837 1.854 -0.044 1.782 1.752 1.777 -0.109 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.819 1.854 -0.042 1.765 1.759 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.821 1.855 -0.042 1.758 1.762 1.768 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.836 1.855 -0.044 1.776 1.760 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.756 1.758 1.768 -0.102 -0.107 -0.104 0.006 0.008 0.006 0.008 0.007 58 6.835 1.855 -0.044 1.776 1.760 1.772 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.821 1.855 -0.042 1.758 1.762 1.768 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.776 1.760 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 11.279 0.447 0.256 1.982 1.968 1.966 1.982 1.963 0.006 0.009 0.009 0.007 0.005 0.241 0.244 0.193 14 11.205 0.366 0.239 1.967 1.984 1.974 1.979 1.971 0.005 0.002 0.007 0.007 0.006 0.196 0.239 0.262 15 11.283 0.452 0.246 1.981 1.970 1.967 1.982 1.963 0.007 0.009 0.009 0.007 0.005 0.242 0.245 0.197 16 11.207 0.367 0.242 1.969 1.984 1.975 1.978 1.970 0.005 0.003 0.007 0.007 0.006 0.195 0.238 0.261 17 11.277 0.445 0.257 1.982 1.968 1.966 1.982 1.963 0.006 0.009 0.009 0.007 0.005 0.241 0.244 0.193 18 11.205 0.366 0.239 1.967 1.984 1.974 1.979 1.971 0.005 0.002 0.007 0.007 0.006 0.196 0.239 0.261 19 11.185 0.352 0.227 1.975 1.979 1.976 1.980 1.972 0.006 0.005 0.007 0.004 0.007 0.236 0.230 0.229 20 11.176 0.366 0.277 1.977 1.978 1.962 1.974 1.978 0.003 0.007 0.008 0.009 0.005 0.191 0.217 0.224 21 11.189 0.351 0.227 1.975 1.980 1.976 1.980 1.971 0.006 0.005 0.007 0.004 0.006 0.238 0.232 0.230 22 11.174 0.368 0.270 1.977 1.978 1.965 1.974 1.977 0.004 0.007 0.008 0.008 0.005 0.194 0.216 0.224 23 11.189 0.351 0.227 1.975 1.980 1.976 1.980 1.971 0.006 0.005 0.007 0.005 0.006 0.238 0.232 0.230 24 11.175 0.369 0.270 1.977 1.979 1.965 1.974 1.977 0.004 0.007 0.008 0.008 0.005 0.194 0.216 0.224 37 11.174 0.344 0.231 1.978 1.980 1.972 1.978 1.976 0.005 0.005 0.006 0.006 0.005 0.227 0.230 0.230 38 11.203 0.394 0.204 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.226 39 11.173 0.343 0.232 1.978 1.980 1.972 1.978 1.976 0.005 0.005 0.006 0.006 0.005 0.226 0.230 0.230 40 11.203 0.394 0.205 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.227 41 11.162 0.330 0.238 1.977 1.979 1.971 1.978 1.976 0.005 0.005 0.006 0.006 0.005 0.225 0.229 0.229 42 11.205 0.390 0.207 1.977 1.980 1.976 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.228 43 11.203 0.382 0.215 1.975 1.980 1.975 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.228 0.242 44 11.178 0.321 0.250 1.978 1.978 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.236 0.235 0.227 45 11.202 0.382 0.215 1.975 1.980 1.975 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.228 0.242 46 11.178 0.320 0.250 1.978 1.978 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.236 0.235 0.227 47 11.207 0.392 0.209 1.975 1.980 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.221 0.228 0.242 48 11.170 0.314 0.250 1.978 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.235 0.234 0.227 61 11.168 0.329 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 62 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.232 63 11.169 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 64 11.162 0.316 0.245 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.168 0.329 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 66 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.232 67 11.173 0.338 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.231 0.232 69 11.177 0.341 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.233 0.226 70 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.230 0.232 71 11.173 0.338 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.231 0.232 85 11.171 0.321 0.243 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 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 cgvc: Finished line minimization 6. Mean atomic displacement = 0.0241 * Maximum dynamic memory allocated = 311 MB siesta: ============================== Begin CG move = 17 ============================== outcoor: Atomic coordinates (fractional): 0.48435006 0.44034215 0.38876098 2 1 O 0.48437886 0.91012726 0.37856787 2 2 O 0.98447842 0.16587133 0.37888699 2 3 O 0.98448354 0.64491148 0.38247414 2 4 O 0.65098870 0.16400451 0.37896714 2 5 O 0.64983410 0.64565013 0.38233895 2 6 O 0.81753394 0.44200133 0.38924586 2 7 O 0.81742940 0.91304779 0.37741973 2 8 O 0.15126779 0.44158752 0.38881794 2 9 O 0.15125813 0.91252561 0.37758632 2 10 O 0.31766683 0.16392372 0.37889847 2 11 O 0.31861588 0.64572656 0.38226028 2 12 O 0.65288599 0.31624678 0.36438436 3 13 Zn 0.65124445 0.83857389 0.36814706 3 14 Zn 0.98462889 0.32200945 0.36611650 3 15 Zn 0.98429293 0.84300718 0.36655261 3 16 Zn 0.31556942 0.31608464 0.36427086 3 17 Zn 0.31761367 0.83855529 0.36817293 3 18 Zn 0.48440750 0.07845711 0.36741482 3 19 Zn 0.48436840 0.61052921 0.35940337 3 20 Zn 0.15049705 0.07913992 0.36707752 3 21 Zn 0.15023475 0.60408321 0.36080928 3 22 Zn 0.81827104 0.07991229 0.36700979 3 23 Zn 0.81844006 0.60401400 0.36089325 3 24 Zn 0.65088843 0.33614137 0.32401540 2 25 O 0.65091491 0.82846740 0.32462913 2 26 O 0.98440148 0.33908012 0.32551195 2 27 O 0.98440058 0.82616591 0.32383975 2 28 O 0.31783385 0.33611622 0.32390888 2 29 O 0.31780245 0.82855975 0.32465304 2 30 O 0.48443298 0.08239294 0.32250948 2 31 O 0.48437406 0.58231626 0.32044746 2 32 O 0.15014593 0.08366126 0.32236628 2 33 O 0.15238164 0.58182358 0.32099654 2 34 O 0.81858037 0.08375324 0.32234394 2 35 O 0.81629553 0.58187314 0.32112139 2 36 O 0.81819486 0.41248784 0.30863486 3 37 Zn 0.81811760 0.91379171 0.31000740 3 38 Zn 0.15051385 0.41247354 0.30859376 3 39 Zn 0.15063464 0.91380069 0.30995925 3 40 Zn 0.48440469 0.41209002 0.30815601 3 41 Zn 0.48438841 0.91319117 0.30995283 3 42 Zn 0.65100386 0.16225602 0.30864602 3 43 Zn 0.65167617 0.67122205 0.30694203 3 44 Zn 0.31774168 0.16221571 0.30868473 3 45 Zn 0.31715068 0.67124698 0.30699445 3 46 Zn 0.98440403 0.16802930 0.30910678 3 47 Zn 0.98436576 0.66759635 0.30729461 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.32086076 0.50864691 0.40237382 1 133 Al 0.64726097 0.50850866 0.40235707 1 134 Al 0.98481919 0.51283813 0.40432878 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.8170 D Electric field for dipole correction = 0.000000 0.000000 0.001331 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.6539 -118191.3891 -118191.4085 0.1799 -4.0534 Dipole moment in unit cell = 0.0000 0.0000 -5.9552 D Electric field for dipole correction = 0.000000 0.000000 0.001646 Ry/Bohr/e siesta: 2 -118192.3783 -118191.4142 -118191.4336 0.5610 -3.7257 Dipole moment in unit cell = 0.0000 0.0000 -5.1129 D Electric field for dipole correction = 0.000000 0.000000 0.001413 Ry/Bohr/e siesta: 3 -118191.6152 -118191.4402 -118191.4632 0.0324 -4.0095 Dipole moment in unit cell = 0.0000 0.0000 -5.1004 D Electric field for dipole correction = 0.000000 0.000000 0.001410 Ry/Bohr/e siesta: 4 -118191.6128 -118191.4396 -118191.4590 0.0310 -4.0121 Dipole moment in unit cell = 0.0000 0.0000 -5.3508 D Electric field for dipole correction = 0.000000 0.000000 0.001479 Ry/Bohr/e siesta: 5 -118191.6163 -118191.5542 -118191.5735 0.0651 -3.9751 Dipole moment in unit cell = 0.0000 0.0000 -5.2966 D Electric field for dipole correction = 0.000000 0.000000 0.001464 Ry/Bohr/e siesta: 6 -118191.6101 -118191.5677 -118191.5871 0.0080 -3.9861 Dipole moment in unit cell = 0.0000 0.0000 -5.1087 D Electric field for dipole correction = 0.000000 0.000000 0.001412 Ry/Bohr/e siesta: 7 -118191.6051 -118191.5823 -118191.6016 0.0030 -4.0154 Dipole moment in unit cell = 0.0000 0.0000 -5.0299 D Electric field for dipole correction = 0.000000 0.000000 0.001390 Ry/Bohr/e siesta: 8 -118191.6054 -118191.5906 -118191.6100 0.0024 -4.0277 Dipole moment in unit cell = 0.0000 0.0000 -5.1106 D Electric field for dipole correction = 0.000000 0.000000 0.001413 Ry/Bohr/e siesta: 9 -118191.6042 -118191.5961 -118191.6155 0.0032 -4.0136 Dipole moment in unit cell = 0.0000 0.0000 -5.1187 D Electric field for dipole correction = 0.000000 0.000000 0.001415 Ry/Bohr/e siesta: 10 -118191.6041 -118191.5965 -118191.6159 0.0026 -4.0122 Dipole moment in unit cell = 0.0000 0.0000 -5.0894 D Electric field for dipole correction = 0.000000 0.000000 0.001407 Ry/Bohr/e siesta: 11 -118191.6043 -118191.5992 -118191.6185 0.0006 -4.0174 Dipole moment in unit cell = 0.0000 0.0000 -5.0896 D Electric field for dipole correction = 0.000000 0.000000 0.001407 Ry/Bohr/e siesta: 12 -118191.6042 -118191.5994 -118191.6187 0.0006 -4.0174 Dipole moment in unit cell = 0.0000 0.0000 -5.0917 D Electric field for dipole correction = 0.000000 0.000000 0.001407 Ry/Bohr/e siesta: 13 -118191.6042 -118191.6015 -118191.6209 0.0003 -4.0171 Dipole moment in unit cell = 0.0000 0.0000 -5.0908 D Electric field for dipole correction = 0.000000 0.000000 0.001407 Ry/Bohr/e siesta: E_KS(eV) = -118191.6026 siesta: Atomic forces (eV/Ang): 1 -0.020174 -0.056356 -0.154321 2 0.015196 0.118593 0.075684 3 0.003619 -0.020269 -0.043079 4 -0.011467 0.111322 0.080414 5 0.001406 -0.025350 0.052619 6 -0.019843 -0.088116 0.014916 7 -0.072577 0.052436 -0.019261 8 0.107063 -0.151507 0.206945 9 0.074826 0.061213 -0.015280 10 -0.109405 -0.146194 0.208721 11 -0.001706 -0.028939 0.046912 12 0.043316 -0.104864 0.027236 13 -0.137875 0.027666 -0.024695 14 -0.088534 -0.102114 -0.057999 15 -0.012279 -0.442483 0.031284 16 0.013427 -0.125132 0.189484 17 0.136871 0.017987 -0.045584 18 0.057830 -0.108482 -0.062908 19 -0.001980 -0.140636 0.213413 20 -0.005227 0.027236 0.148854 21 0.025166 0.101420 0.260808 22 0.086479 0.260421 -0.225466 23 -0.030092 -0.013788 0.249482 24 -0.088673 0.260231 -0.184588 25 0.008237 -0.070231 0.080309 26 0.026484 -0.145701 0.001460 27 -0.004606 -0.075227 -0.104784 28 0.001835 0.057483 0.100531 29 -0.005306 -0.071349 0.107467 30 -0.027436 -0.143354 0.001472 31 -0.001463 0.035266 0.184910 32 0.008729 0.042455 -0.066816 33 -0.015134 0.013056 0.140878 34 -0.066774 0.078334 0.255325 35 0.014660 0.017487 0.136912 36 0.067214 0.071384 0.218280 37 -0.055860 0.001669 -0.075367 38 -0.090215 0.036719 -0.068253 39 0.052425 0.002441 -0.089235 40 0.086327 0.028178 -0.067612 41 0.005211 0.083497 0.001533 42 -0.008048 0.048033 -0.040068 43 -0.003784 -0.011508 0.001723 44 -0.049827 0.074323 -0.031605 45 -0.001067 -0.012408 -0.018638 46 0.033736 0.085889 -0.043286 47 0.000168 -0.035531 -0.029128 48 -0.007466 0.106447 -0.225493 49 0.014791 0.013916 0.363727 50 -0.018722 -0.142880 0.486102 51 -0.019777 0.009182 0.342769 52 0.016531 -0.137278 0.478802 53 0.005111 0.021962 0.128479 54 0.003331 -0.149406 0.483059 55 -0.012860 0.217974 0.511711 56 0.003948 -0.071349 0.067295 57 -0.004288 0.275826 0.537261 58 -0.007516 -0.116851 0.083281 59 0.010686 0.214402 0.510099 60 -0.000053 -0.071717 0.036697 61 0.002719 -0.020258 0.067448 62 0.007532 0.048507 -0.189457 63 0.002212 -0.012074 0.033722 64 -0.003869 0.055935 -0.186862 65 0.003770 -0.020461 0.066894 66 0.003681 0.052008 -0.182969 67 -0.015817 -0.234656 -0.318215 68 -0.011767 0.192447 -0.212308 69 0.005306 -0.233659 -0.341789 70 0.000693 0.181143 -0.172279 71 0.014074 -0.232870 -0.320705 72 0.013820 0.207331 -0.215633 73 0.000941 0.016314 -0.011214 74 -0.005121 -0.010546 0.105549 75 0.002345 0.015267 -0.006300 76 0.005064 -0.010320 0.116516 77 0.001227 0.015483 -0.012432 78 0.004983 -0.012722 0.099062 79 0.002283 0.051319 0.109180 80 0.002414 -0.041764 0.049628 81 -0.000232 0.051682 0.096704 82 -0.000213 -0.041414 0.046990 83 0.000642 0.049997 0.112680 84 -0.000678 -0.044762 0.056638 85 0.000674 -0.005160 0.071790 86 0.001958 0.082614 0.026885 87 -0.003237 -0.002615 0.076677 88 -0.006478 0.082643 0.027945 89 0.000448 -0.009832 0.076193 90 0.001538 0.082673 0.027835 91 -0.002057 -0.030402 -0.163696 92 -0.001169 -0.006495 -0.121097 93 0.003829 -0.032132 -0.169777 94 0.002194 -0.007533 -0.120873 95 -0.002699 -0.034222 -0.174663 96 -0.001567 -0.001651 -0.119641 97 0.000593 0.034090 0.163739 98 0.001677 0.009510 0.180718 99 -0.000282 0.034433 0.163414 100 -0.000003 0.010235 0.180316 101 0.000259 0.033731 0.164525 102 -0.000040 0.009584 0.181608 103 0.001473 -0.014960 0.040716 104 0.001748 -0.024182 0.018116 105 -0.000966 -0.014832 0.040205 106 -0.000671 -0.023600 0.015927 107 -0.000083 -0.013871 0.039754 108 0.000036 -0.023004 0.019285 109 -0.000257 -0.172216 -0.168078 110 -0.000060 -0.162907 -0.183241 111 -0.000316 -0.171119 -0.168180 112 -0.000358 -0.162845 -0.182242 113 -0.000502 -0.170462 -0.169003 114 -0.000509 -0.163461 -0.182803 115 -0.000187 0.056909 -0.208967 116 -0.000974 0.080383 -0.203925 117 -0.000010 0.056610 -0.208493 118 -0.000703 0.078808 -0.205204 119 -0.000108 0.054418 -0.210146 120 -0.000193 0.080048 -0.203701 121 -0.000078 0.070764 -0.342423 122 -0.000147 0.062178 -0.337616 123 -0.000120 0.071638 -0.336986 124 0.000187 0.063155 -0.334306 125 0.000093 0.070082 -0.350520 126 0.000200 0.060946 -0.348990 127 -0.000018 -0.029359 -0.205149 128 0.000026 -0.030820 -0.207303 129 0.000023 -0.030220 -0.210111 130 -0.000056 -0.031277 -0.209493 131 0.000009 -0.028267 -0.196873 132 -0.000035 -0.029213 -0.195684 133 -0.220193 0.139173 0.110659 134 0.235238 0.142591 0.113163 135 0.005692 0.023718 0.024877 ---------------------------------------- Tot -0.025579 -0.148370 -0.510602 ---------------------------------------- Max 0.537261 Res 0.128230 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.442483 constrained Stress-tensor-Voigt (kbar): -19.46 -18.11 -10.89 0.00 -0.62 -0.02 (Free)E + p*V (eV/cell) -118138.1782 Target enthalpy (eV/cell) -118191.6220 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.325 0.902 0.020 0.215 0.329 0.213 0.071 0.038 0.095 0.099 0.065 0.092 0.093 0.091 134 2.318 0.894 0.020 0.215 0.325 0.212 0.071 0.039 0.097 0.100 0.065 0.092 0.094 0.092 135 2.369 0.975 0.018 0.213 0.355 0.225 0.064 0.035 0.080 0.089 0.060 0.089 0.083 0.083 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.678 1.812 -0.018 1.781 1.704 1.613 -0.095 -0.078 -0.062 0.006 0.005 0.003 0.003 0.005 2 6.795 1.844 -0.031 1.673 1.913 1.667 -0.084 -0.146 -0.070 0.007 0.006 0.004 0.007 0.006 3 6.770 1.852 -0.031 1.610 1.896 1.703 -0.064 -0.139 -0.086 0.005 0.006 0.004 0.006 0.007 4 6.767 1.836 -0.032 1.802 1.691 1.724 -0.115 -0.081 -0.088 0.008 0.008 0.005 0.003 0.006 5 6.771 1.856 -0.033 1.609 1.892 1.704 -0.063 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.765 1.832 -0.030 1.790 1.697 1.730 -0.113 -0.082 -0.089 0.008 0.008 0.005 0.004 0.006 7 6.663 1.817 -0.018 1.775 1.699 1.601 -0.095 -0.078 -0.061 0.006 0.005 0.003 0.003 0.005 8 6.801 1.842 -0.031 1.674 1.917 1.670 -0.084 -0.146 -0.071 0.007 0.006 0.004 0.007 0.006 9 6.665 1.818 -0.019 1.775 1.701 1.603 -0.096 -0.079 -0.062 0.006 0.005 0.003 0.003 0.005 10 6.801 1.842 -0.032 1.675 1.916 1.670 -0.083 -0.146 -0.071 0.007 0.006 0.004 0.007 0.006 11 6.771 1.856 -0.033 1.609 1.892 1.704 -0.063 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 12 6.766 1.832 -0.030 1.789 1.697 1.730 -0.113 -0.082 -0.089 0.008 0.008 0.005 0.004 0.006 25 6.806 1.861 -0.044 1.805 1.699 1.759 -0.112 -0.094 -0.101 0.007 0.007 0.006 0.007 0.006 26 6.800 1.859 -0.041 1.744 1.748 1.764 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 27 6.804 1.860 -0.044 1.804 1.700 1.759 -0.111 -0.095 -0.102 0.007 0.007 0.006 0.007 0.006 28 6.810 1.858 -0.043 1.748 1.756 1.771 -0.100 -0.107 -0.106 0.006 0.007 0.006 0.008 0.007 29 6.807 1.861 -0.045 1.805 1.701 1.759 -0.112 -0.094 -0.101 0.007 0.007 0.006 0.007 0.006 30 6.799 1.859 -0.041 1.744 1.748 1.764 -0.098 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.805 1.859 -0.042 1.742 1.781 1.738 -0.100 -0.111 -0.095 0.006 0.007 0.006 0.007 0.006 32 6.822 1.862 -0.047 1.777 1.714 1.791 -0.108 -0.092 -0.111 0.007 0.007 0.006 0.008 0.007 33 6.804 1.858 -0.042 1.737 1.783 1.741 -0.099 -0.111 -0.096 0.006 0.008 0.005 0.007 0.006 34 6.821 1.860 -0.046 1.779 1.719 1.785 -0.108 -0.095 -0.109 0.007 0.007 0.006 0.008 0.007 35 6.805 1.858 -0.042 1.737 1.783 1.741 -0.099 -0.111 -0.096 0.006 0.008 0.005 0.007 0.006 36 6.820 1.860 -0.046 1.779 1.717 1.785 -0.108 -0.095 -0.109 0.007 0.007 0.006 0.008 0.007 49 6.830 1.854 -0.043 1.778 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.819 1.854 -0.041 1.766 1.758 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 51 6.830 1.854 -0.043 1.778 1.750 1.773 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.819 1.854 -0.042 1.766 1.758 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.835 1.854 -0.044 1.781 1.752 1.776 -0.108 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.819 1.854 -0.042 1.766 1.757 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.820 1.856 -0.042 1.758 1.761 1.768 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.835 1.855 -0.044 1.776 1.760 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.756 1.758 1.767 -0.102 -0.107 -0.104 0.006 0.008 0.006 0.008 0.007 58 6.833 1.855 -0.044 1.775 1.759 1.772 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.820 1.856 -0.042 1.758 1.761 1.768 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.835 1.855 -0.044 1.776 1.759 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.286 0.458 0.255 1.982 1.967 1.966 1.982 1.963 0.006 0.009 0.010 0.007 0.005 0.241 0.243 0.192 14 11.205 0.362 0.241 1.967 1.984 1.974 1.979 1.972 0.005 0.002 0.007 0.007 0.006 0.197 0.239 0.262 15 11.282 0.449 0.249 1.981 1.970 1.967 1.983 1.963 0.007 0.009 0.009 0.006 0.005 0.243 0.243 0.197 16 11.207 0.363 0.244 1.969 1.984 1.975 1.977 1.970 0.005 0.003 0.007 0.007 0.006 0.196 0.239 0.262 17 11.285 0.457 0.255 1.982 1.967 1.966 1.983 1.963 0.006 0.009 0.010 0.007 0.005 0.241 0.243 0.192 18 11.205 0.361 0.242 1.967 1.984 1.974 1.979 1.972 0.005 0.002 0.007 0.007 0.006 0.197 0.239 0.262 19 11.189 0.356 0.225 1.975 1.980 1.976 1.981 1.972 0.006 0.005 0.007 0.004 0.007 0.236 0.230 0.229 20 11.176 0.364 0.278 1.978 1.977 1.962 1.974 1.977 0.004 0.007 0.008 0.009 0.005 0.188 0.218 0.227 21 11.188 0.350 0.228 1.975 1.980 1.976 1.981 1.971 0.006 0.005 0.007 0.004 0.006 0.237 0.232 0.230 22 11.176 0.368 0.271 1.977 1.978 1.965 1.974 1.977 0.004 0.007 0.008 0.008 0.005 0.193 0.216 0.225 23 11.188 0.349 0.229 1.975 1.980 1.976 1.981 1.971 0.006 0.005 0.007 0.004 0.006 0.237 0.232 0.230 24 11.177 0.370 0.270 1.977 1.978 1.965 1.974 1.977 0.004 0.007 0.008 0.008 0.005 0.193 0.216 0.225 37 11.171 0.342 0.232 1.978 1.980 1.973 1.978 1.976 0.005 0.005 0.006 0.006 0.005 0.226 0.230 0.230 38 11.205 0.396 0.204 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.227 0.226 39 11.170 0.340 0.233 1.978 1.980 1.972 1.978 1.976 0.005 0.005 0.006 0.006 0.005 0.226 0.230 0.230 40 11.205 0.396 0.204 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.227 0.226 41 11.162 0.333 0.236 1.977 1.980 1.972 1.978 1.976 0.005 0.005 0.006 0.006 0.006 0.224 0.229 0.229 42 11.208 0.395 0.205 1.977 1.980 1.976 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.228 43 11.205 0.385 0.214 1.975 1.980 1.975 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.220 0.229 0.242 44 11.179 0.322 0.249 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.227 45 11.204 0.385 0.214 1.975 1.980 1.975 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.220 0.229 0.242 46 11.179 0.321 0.249 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.227 47 11.209 0.394 0.208 1.975 1.980 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.221 0.228 0.242 48 11.175 0.319 0.248 1.977 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.227 61 11.168 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 62 11.165 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.232 63 11.169 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 64 11.161 0.316 0.245 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.168 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 66 11.164 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.232 67 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.225 68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 69 11.178 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.233 0.226 70 11.177 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 71 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.225 72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.321 0.243 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 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 313 MB siesta: ============================== Begin CG move = 18 ============================== outcoor: Atomic coordinates (fractional): 0.48452091 0.44229502 0.38970530 2 1 O 0.48424235 0.91095515 0.37943187 2 2 O 0.98456484 0.16458513 0.37907585 2 3 O 0.98452950 0.64385247 0.38278864 2 4 O 0.65267488 0.16324815 0.37961840 2 5 O 0.65055063 0.64791814 0.38157472 2 6 O 0.82280593 0.44226427 0.38986481 2 7 O 0.81757605 0.91168891 0.37814972 2 8 O 0.14606425 0.44243344 0.38950116 2 9 O 0.15111530 0.91086558 0.37834359 2 10 O 0.31585590 0.16319516 0.37950968 2 11 O 0.31808240 0.64782168 0.38148962 2 12 O 0.65456051 0.31433396 0.36435058 3 13 Zn 0.65206841 0.83964040 0.36831008 3 14 Zn 0.98472870 0.31802195 0.36566424 3 15 Zn 0.98408756 0.84162005 0.36699688 3 16 Zn 0.31442009 0.31409767 0.36424073 3 17 Zn 0.31714264 0.83961751 0.36832795 3 18 Zn 0.48444353 0.07855597 0.36849434 3 19 Zn 0.48432616 0.61849393 0.35883359 3 20 Zn 0.15008013 0.07616256 0.36798839 3 21 Zn 0.14860485 0.60775789 0.36072964 3 22 Zn 0.81863480 0.07681779 0.36788060 3 23 Zn 0.82011519 0.60780829 0.36068110 3 24 Zn 0.65156203 0.33688767 0.32401592 2 25 O 0.65080660 0.83042065 0.32506883 2 26 O 0.98443506 0.33944566 0.32545479 2 27 O 0.98438537 0.82771559 0.32432767 2 28 O 0.31716800 0.33688016 0.32388389 2 29 O 0.31794582 0.83025035 0.32505623 2 30 O 0.48444286 0.08366994 0.32289317 2 31 O 0.48441264 0.58362954 0.32031130 2 32 O 0.15028881 0.08389888 0.32268067 2 33 O 0.15286236 0.58216364 0.32090354 2 34 O 0.81841581 0.08399580 0.32265763 2 35 O 0.81576105 0.58230844 0.32108193 2 36 O 0.81875176 0.41291937 0.30900349 3 37 Zn 0.81827248 0.91411970 0.31007889 3 38 Zn 0.14990454 0.41291947 0.30894465 3 39 Zn 0.15051260 0.91416979 0.31001321 3 40 Zn 0.48440858 0.41300815 0.30849765 3 41 Zn 0.48437844 0.91359098 0.30992544 3 42 Zn 0.65138878 0.16239009 0.30876307 3 43 Zn 0.65226362 0.67166482 0.30701783 3 44 Zn 0.31737878 0.16234493 0.30881474 3 45 Zn 0.31662613 0.67167208 0.30708218 3 46 Zn 0.98437860 0.16784086 0.30933910 3 47 Zn 0.98443950 0.66859814 0.30758155 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.32149362 0.50853308 0.40279240 1 133 Al 0.64644856 0.50832088 0.40273083 1 134 Al 0.98516808 0.51167051 0.40396332 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.3653 D Electric field for dipole correction = 0.000000 0.000000 0.001207 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.6337 -118191.2001 -118191.2194 0.2622 -4.0682 Dipole moment in unit cell = 0.0000 0.0000 -8.0905 D Electric field for dipole correction = 0.000000 0.000000 0.002236 Ry/Bohr/e siesta: 2 -118193.3446 -118191.0362 -118191.0555 0.7185 -3.2675 Dipole moment in unit cell = 0.0000 0.0000 -5.1417 D Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e siesta: 3 -118191.5162 -118191.2612 -118191.2814 0.0318 -3.9341 Dipole moment in unit cell = 0.0000 0.0000 -5.1812 D Electric field for dipole correction = 0.000000 0.000000 0.001432 Ry/Bohr/e siesta: 4 -118191.5170 -118191.2653 -118191.2846 0.0237 -3.9270 Dipole moment in unit cell = 0.0000 0.0000 -5.1068 D Electric field for dipole correction = 0.000000 0.000000 0.001412 Ry/Bohr/e siesta: 5 -118191.5121 -118191.3866 -118191.4059 0.0396 -3.9426 Dipole moment in unit cell = 0.0000 0.0000 -5.2577 D Electric field for dipole correction = 0.000000 0.000000 0.001453 Ry/Bohr/e siesta: 6 -118191.5164 -118191.4206 -118191.4400 0.0110 -3.9172 Dipole moment in unit cell = 0.0000 0.0000 -5.0387 D Electric field for dipole correction = 0.000000 0.000000 0.001393 Ry/Bohr/e siesta: 7 -118191.5079 -118191.4683 -118191.4877 0.0189 -3.9532 Dipole moment in unit cell = 0.0000 0.0000 -5.0544 D Electric field for dipole correction = 0.000000 0.000000 0.001397 Ry/Bohr/e siesta: 8 -118191.5058 -118191.4765 -118191.4958 0.0034 -3.9498 Dipole moment in unit cell = 0.0000 0.0000 -5.0696 D Electric field for dipole correction = 0.000000 0.000000 0.001401 Ry/Bohr/e siesta: 9 -118191.5044 -118191.4878 -118191.5071 0.0019 -3.9473 Dipole moment in unit cell = 0.0000 0.0000 -5.0717 D Electric field for dipole correction = 0.000000 0.000000 0.001402 Ry/Bohr/e siesta: 10 -118191.5045 -118191.4888 -118191.5082 0.0016 -3.9469 Dipole moment in unit cell = 0.0000 0.0000 -5.1093 D Electric field for dipole correction = 0.000000 0.000000 0.001412 Ry/Bohr/e siesta: 11 -118191.5041 -118191.4945 -118191.5139 0.0009 -3.9409 Dipole moment in unit cell = 0.0000 0.0000 -5.1018 D Electric field for dipole correction = 0.000000 0.000000 0.001410 Ry/Bohr/e siesta: 12 -118191.5041 -118191.4964 -118191.5157 0.0008 -3.9422 Dipole moment in unit cell = 0.0000 0.0000 -5.0810 D Electric field for dipole correction = 0.000000 0.000000 0.001404 Ry/Bohr/e siesta: 13 -118191.5043 -118191.4986 -118191.5180 0.0006 -3.9458 Dipole moment in unit cell = 0.0000 0.0000 -5.0859 D Electric field for dipole correction = 0.000000 0.000000 0.001406 Ry/Bohr/e siesta: 14 -118191.5043 -118191.5015 -118191.5208 0.0003 -3.9450 Dipole moment in unit cell = 0.0000 0.0000 -5.0895 D Electric field for dipole correction = 0.000000 0.000000 0.001407 Ry/Bohr/e siesta: E_KS(eV) = -118191.5019 siesta: Atomic forces (eV/Ang): 1 -0.067195 -0.253724 -0.268258 2 0.079198 -0.070006 0.028906 3 -0.017588 -0.308215 0.092020 4 -0.042440 0.566904 0.028757 5 -0.095497 0.039490 0.087641 6 0.003255 -0.491227 0.324394 7 -0.529749 0.003771 -0.007698 8 0.298140 -0.218677 0.295710 9 0.555498 -0.067063 -0.077225 10 -0.306795 -0.193193 0.242655 11 0.118778 0.016206 0.099546 12 0.022253 -0.488602 0.340705 13 -0.149748 -0.134301 -0.032084 14 -0.550732 -0.218396 0.017812 15 -0.027034 0.305911 0.262050 16 0.076421 -0.229013 0.356171 17 0.154411 -0.127531 -0.088198 18 0.387425 -0.237198 -0.000424 19 -0.011901 -0.069178 -0.032443 20 0.022669 -0.199463 0.538885 21 0.049423 0.521826 -0.110973 22 0.338086 -0.231150 -0.220497 23 -0.055781 0.556154 -0.075987 24 -0.325383 -0.234621 -0.041447 25 -0.074771 -0.141202 0.204098 26 0.036180 -0.405936 -0.141963 27 -0.011451 -0.168872 -0.123703 28 0.003797 -0.126486 0.019943 29 0.077768 -0.145493 0.256539 30 -0.039502 -0.360633 -0.127328 31 -0.001202 -0.020813 0.214117 32 0.012896 0.035916 -0.190891 33 -0.039139 -0.009641 0.191141 34 -0.198161 0.163031 0.337459 35 0.040505 -0.005270 0.186879 36 0.204574 0.134335 0.206084 37 -0.124445 -0.028596 -0.354100 38 -0.128440 0.100031 -0.103177 39 0.131542 -0.034821 -0.348709 40 0.126040 0.086194 -0.095832 41 0.006190 -0.027936 -0.060309 42 -0.005826 0.174736 -0.008176 43 -0.097710 -0.047860 -0.044714 44 -0.136472 0.193729 -0.085286 45 0.089895 -0.048294 -0.075450 46 0.118028 0.170009 -0.115853 47 0.006356 -0.098821 -0.166750 48 -0.014036 0.215649 -0.467417 49 0.016310 0.018815 0.490272 50 -0.015582 -0.153726 0.551544 51 -0.022224 0.011491 0.459061 52 0.012839 -0.147768 0.540443 53 0.006489 0.021744 0.278371 54 0.004059 -0.151731 0.522286 55 -0.009525 0.193853 0.552577 56 0.009049 -0.030748 0.127103 57 -0.005088 0.247587 0.603187 58 -0.009661 -0.077417 0.230726 59 0.008034 0.189596 0.552116 60 -0.003022 -0.031806 0.094676 61 0.007099 0.007582 0.065126 62 0.015410 0.019519 -0.175516 63 0.001280 0.018120 0.034693 64 -0.006317 0.031061 -0.170236 65 0.000353 0.008687 0.065114 66 -0.001475 0.023086 -0.166300 67 -0.019402 -0.215273 -0.288046 68 -0.014549 0.174779 -0.229020 69 0.006482 -0.216510 -0.315230 70 0.000222 0.162280 -0.192904 71 0.016368 -0.213095 -0.291789 72 0.016992 0.192771 -0.233454 73 -0.000097 0.009099 -0.009594 74 -0.006156 -0.003291 0.102419 75 0.002523 0.008456 -0.002782 76 0.005559 -0.002901 0.115968 77 0.002031 0.008165 -0.010929 78 0.005535 -0.005482 0.095040 79 0.003524 0.048511 0.099511 80 0.003282 -0.038351 0.059075 81 -0.000518 0.048582 0.084679 82 -0.000242 -0.037807 0.054145 83 -0.000275 0.047160 0.103547 84 -0.001564 -0.041793 0.066553 85 0.000755 0.001764 0.074080 86 0.002267 0.076559 0.027372 87 -0.004041 0.003858 0.077819 88 -0.007800 0.076344 0.027317 89 0.001165 -0.003519 0.077044 90 0.002542 0.076367 0.026561 91 -0.002907 -0.033480 -0.158014 92 -0.001947 -0.003332 -0.125332 93 0.004882 -0.035435 -0.164397 94 0.003158 -0.004338 -0.125166 95 -0.002901 -0.038062 -0.170293 96 -0.001745 0.001289 -0.124716 97 0.000813 0.032179 0.163357 98 0.001998 0.011422 0.181328 99 -0.000314 0.032421 0.162639 100 -0.000067 0.012065 0.180410 101 0.000055 0.031882 0.164194 102 -0.000262 0.011474 0.182347 103 0.001226 -0.014054 0.038574 104 0.001555 -0.025011 0.019927 105 -0.000906 -0.013848 0.038443 106 -0.000622 -0.024404 0.018119 107 0.000104 -0.013041 0.037479 108 0.000214 -0.023846 0.021041 109 -0.000288 -0.170609 -0.168297 110 -0.000100 -0.164480 -0.183168 111 -0.000479 -0.169629 -0.168255 112 -0.000579 -0.164550 -0.181908 113 -0.000308 -0.168952 -0.169088 114 -0.000247 -0.165132 -0.182531 115 -0.000147 0.057923 -0.207999 116 -0.000946 0.079406 -0.204443 117 0.000159 0.057652 -0.207762 118 -0.000542 0.077937 -0.205977 119 -0.000321 0.055460 -0.209371 120 -0.000380 0.079164 -0.204430 121 -0.000042 0.070278 -0.342769 122 -0.000121 0.062565 -0.337767 123 -0.000169 0.071122 -0.337387 124 0.000104 0.063530 -0.334505 125 0.000146 0.069558 -0.350915 126 0.000274 0.061327 -0.349194 127 -0.000018 -0.029318 -0.204809 128 0.000027 -0.030763 -0.206934 129 0.000019 -0.030191 -0.209777 130 -0.000069 -0.031229 -0.209131 131 0.000014 -0.028241 -0.196542 132 -0.000023 -0.029168 -0.195321 133 -0.459689 0.512795 -0.228752 134 0.553974 0.532739 -0.236892 135 -0.060699 -0.050799 0.104352 ---------------------------------------- Tot -0.037154 -1.281446 -0.550384 ---------------------------------------- Max 0.603187 Res 0.180221 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.566904 constrained Stress-tensor-Voigt (kbar): -19.85 -17.95 -10.07 -0.02 -0.68 -0.01 (Free)E + p*V (eV/cell) -118138.7320 Target enthalpy (eV/cell) -118191.5212 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.350 0.946 0.018 0.215 0.329 0.211 0.069 0.036 0.097 0.096 0.064 0.087 0.093 0.089 134 2.343 0.936 0.019 0.216 0.325 0.210 0.070 0.037 0.097 0.097 0.064 0.088 0.094 0.091 135 2.294 0.881 0.022 0.213 0.340 0.218 0.067 0.036 0.088 0.094 0.063 0.090 0.090 0.091 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.679 1.808 -0.016 1.778 1.704 1.615 -0.091 -0.076 -0.063 0.005 0.005 0.003 0.003 0.004 2 6.791 1.845 -0.031 1.671 1.907 1.668 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.775 1.851 -0.031 1.613 1.897 1.705 -0.063 -0.139 -0.087 0.005 0.006 0.004 0.006 0.007 4 6.780 1.836 -0.035 1.818 1.692 1.730 -0.120 -0.083 -0.089 0.008 0.008 0.006 0.004 0.006 5 6.768 1.857 -0.033 1.607 1.890 1.703 -0.063 -0.137 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.755 1.831 -0.028 1.775 1.698 1.724 -0.107 -0.081 -0.088 0.008 0.008 0.005 0.004 0.006 7 6.659 1.812 -0.014 1.772 1.694 1.602 -0.092 -0.076 -0.059 0.005 0.005 0.003 0.003 0.005 8 6.806 1.842 -0.032 1.677 1.915 1.673 -0.083 -0.146 -0.071 0.007 0.007 0.004 0.007 0.006 9 6.665 1.814 -0.016 1.774 1.698 1.607 -0.094 -0.077 -0.061 0.005 0.005 0.003 0.003 0.005 10 6.804 1.843 -0.032 1.677 1.913 1.672 -0.083 -0.146 -0.071 0.007 0.006 0.004 0.007 0.006 11 6.769 1.856 -0.033 1.606 1.892 1.704 -0.063 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 12 6.756 1.831 -0.028 1.777 1.699 1.724 -0.108 -0.081 -0.088 0.008 0.008 0.005 0.004 0.006 25 6.806 1.862 -0.045 1.807 1.698 1.758 -0.112 -0.094 -0.101 0.007 0.007 0.006 0.007 0.007 26 6.798 1.859 -0.041 1.748 1.744 1.763 -0.100 -0.105 -0.103 0.006 0.007 0.006 0.008 0.006 27 6.812 1.861 -0.046 1.807 1.705 1.761 -0.112 -0.096 -0.102 0.007 0.007 0.006 0.007 0.006 28 6.807 1.858 -0.043 1.748 1.751 1.771 -0.101 -0.106 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.807 1.862 -0.045 1.807 1.699 1.758 -0.112 -0.094 -0.101 0.007 0.007 0.006 0.007 0.007 30 6.798 1.859 -0.041 1.747 1.745 1.763 -0.100 -0.105 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.797 1.859 -0.041 1.740 1.776 1.732 -0.099 -0.110 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.826 1.863 -0.048 1.774 1.722 1.792 -0.109 -0.093 -0.111 0.007 0.007 0.006 0.008 0.007 33 6.800 1.859 -0.041 1.734 1.782 1.738 -0.098 -0.111 -0.094 0.006 0.007 0.005 0.007 0.006 34 6.822 1.861 -0.046 1.776 1.724 1.784 -0.107 -0.096 -0.109 0.007 0.007 0.006 0.008 0.007 35 6.801 1.859 -0.041 1.735 1.782 1.738 -0.099 -0.111 -0.095 0.006 0.007 0.005 0.007 0.006 36 6.822 1.861 -0.046 1.777 1.722 1.785 -0.108 -0.095 -0.109 0.007 0.007 0.006 0.008 0.007 49 6.827 1.854 -0.042 1.776 1.750 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.818 1.854 -0.041 1.766 1.756 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 51 6.828 1.854 -0.042 1.776 1.750 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.818 1.854 -0.042 1.767 1.756 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.833 1.854 -0.043 1.779 1.751 1.775 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.767 1.755 1.762 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 55 6.819 1.856 -0.042 1.758 1.760 1.767 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.834 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.815 1.855 -0.041 1.755 1.757 1.766 -0.102 -0.107 -0.103 0.006 0.007 0.006 0.008 0.007 58 6.831 1.855 -0.043 1.774 1.758 1.771 -0.107 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.819 1.856 -0.042 1.758 1.760 1.767 -0.102 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.834 1.855 -0.044 1.775 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.298 0.475 0.252 1.983 1.965 1.966 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.241 0.242 0.190 14 11.205 0.354 0.245 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.007 0.007 0.006 0.200 0.240 0.263 15 11.279 0.445 0.253 1.982 1.969 1.967 1.983 1.962 0.006 0.009 0.009 0.006 0.005 0.244 0.240 0.198 16 11.209 0.357 0.248 1.969 1.984 1.975 1.977 1.971 0.005 0.003 0.007 0.007 0.006 0.197 0.240 0.263 17 11.297 0.474 0.252 1.983 1.965 1.966 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.240 0.242 0.190 18 11.205 0.353 0.246 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.007 0.007 0.006 0.200 0.240 0.263 19 11.194 0.364 0.223 1.975 1.980 1.975 1.981 1.971 0.007 0.004 0.007 0.004 0.007 0.237 0.230 0.228 20 11.176 0.357 0.281 1.979 1.977 1.963 1.973 1.975 0.004 0.007 0.008 0.009 0.005 0.186 0.219 0.233 21 11.186 0.349 0.230 1.974 1.979 1.975 1.981 1.971 0.006 0.005 0.007 0.004 0.006 0.236 0.232 0.229 22 11.179 0.367 0.273 1.978 1.978 1.966 1.973 1.976 0.004 0.007 0.008 0.008 0.005 0.192 0.217 0.228 23 11.185 0.347 0.231 1.975 1.979 1.975 1.981 1.971 0.006 0.005 0.007 0.004 0.006 0.236 0.232 0.229 24 11.179 0.368 0.273 1.978 1.978 1.965 1.973 1.976 0.004 0.007 0.008 0.008 0.005 0.192 0.217 0.228 37 11.167 0.338 0.234 1.977 1.980 1.973 1.978 1.976 0.005 0.005 0.007 0.005 0.006 0.225 0.230 0.229 38 11.207 0.398 0.203 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.226 39 11.165 0.335 0.235 1.977 1.980 1.973 1.978 1.976 0.005 0.005 0.006 0.005 0.006 0.225 0.230 0.228 40 11.207 0.399 0.203 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.228 0.226 41 11.162 0.339 0.232 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.006 0.006 0.223 0.229 0.227 42 11.212 0.403 0.201 1.978 1.980 1.976 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.238 0.228 0.228 43 11.208 0.389 0.212 1.975 1.980 1.975 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.220 0.229 0.243 44 11.181 0.325 0.248 1.977 1.979 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 45 11.208 0.389 0.212 1.975 1.980 1.975 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.220 0.229 0.243 46 11.180 0.323 0.249 1.977 1.979 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 47 11.212 0.397 0.207 1.975 1.980 1.976 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.221 0.229 0.242 48 11.183 0.327 0.245 1.977 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.234 0.237 0.228 61 11.169 0.331 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 62 11.165 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.231 63 11.170 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 64 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.169 0.331 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 66 11.164 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.231 67 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 69 11.178 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.233 0.226 70 11.178 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 71 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 72 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 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 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 315 MB siesta: ============================== Begin CG move = 19 ============================== outcoor: Atomic coordinates (fractional): 0.48438366 0.44072620 0.38894669 2 1 O 0.48435201 0.91029007 0.37873778 2 2 O 0.98449542 0.16561839 0.37892413 2 3 O 0.98449258 0.64470322 0.38253598 2 4 O 0.65132030 0.16385576 0.37909521 2 5 O 0.64997501 0.64609616 0.38218866 2 6 O 0.81857072 0.44205304 0.38936758 2 7 O 0.81745824 0.91278056 0.37756329 2 8 O 0.15024447 0.44175388 0.38895230 2 9 O 0.15123004 0.91219915 0.37773525 2 10 O 0.31731070 0.16378044 0.37901867 2 11 O 0.31851097 0.64613858 0.38210872 2 12 O 0.65321530 0.31587061 0.36437772 3 13 Zn 0.65140649 0.83878363 0.36817912 3 14 Zn 0.98464852 0.32122528 0.36602756 3 15 Zn 0.98425254 0.84273439 0.36663998 3 16 Zn 0.31534340 0.31569389 0.36426494 3 17 Zn 0.31752104 0.83876419 0.36820342 3 18 Zn 0.48441459 0.07847655 0.36762712 3 19 Zn 0.48436009 0.61209554 0.35929132 3 20 Zn 0.15041506 0.07855440 0.36725665 3 21 Zn 0.14991422 0.60480587 0.36079362 3 22 Zn 0.81834257 0.07930373 0.36718104 3 23 Zn 0.81876949 0.60476018 0.36085153 3 24 Zn 0.65102090 0.33628814 0.32401550 2 25 O 0.65089361 0.82885152 0.32471560 2 26 O 0.98440809 0.33915201 0.32550071 2 27 O 0.98439759 0.82647067 0.32393571 2 28 O 0.31770290 0.33626646 0.32390397 2 29 O 0.31783065 0.82889222 0.32473233 2 30 O 0.48443492 0.08264407 0.32258494 2 31 O 0.48438165 0.58257453 0.32042068 2 32 O 0.15017403 0.08370799 0.32242811 2 33 O 0.15247617 0.58189045 0.32097825 2 34 O 0.81854801 0.08380094 0.32240563 2 35 O 0.81619042 0.58195874 0.32111363 2 36 O 0.81830438 0.41257270 0.30870735 3 37 Zn 0.81814806 0.91385621 0.31002146 3 38 Zn 0.15039403 0.41256123 0.30866277 3 39 Zn 0.15061064 0.91387328 0.30996986 3 40 Zn 0.48440546 0.41227058 0.30822320 3 41 Zn 0.48438645 0.91326980 0.30994744 3 42 Zn 0.65107956 0.16228238 0.30866903 3 43 Zn 0.65179170 0.67130912 0.30695694 3 44 Zn 0.31767032 0.16224112 0.30871030 3 45 Zn 0.31704752 0.67133058 0.30701170 3 46 Zn 0.98439903 0.16799224 0.30915247 3 47 Zn 0.98438026 0.66779336 0.30735104 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.32098522 0.50862452 0.40245614 1 133 Al 0.64710120 0.50847173 0.40243057 1 134 Al 0.98488780 0.51260851 0.40425691 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.9326 D Electric field for dipole correction = 0.000000 0.000000 0.001363 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.7002 -118191.8041 -118191.8235 0.2508 -4.0246 Dipole moment in unit cell = 0.0000 0.0000 -6.3954 D Electric field for dipole correction = 0.000000 0.000000 0.001768 Ry/Bohr/e siesta: 2 -118193.0154 -118191.2448 -118191.2641 0.6076 -3.8281 Dipole moment in unit cell = 0.0000 0.0000 -5.3036 D Electric field for dipole correction = 0.000000 0.000000 0.001466 Ry/Bohr/e siesta: 3 -118191.6332 -118191.7420 -118191.7612 0.0468 -3.9630 Dipole moment in unit cell = 0.0000 0.0000 -5.2464 D Electric field for dipole correction = 0.000000 0.000000 0.001450 Ry/Bohr/e siesta: 4 -118191.6228 -118191.7527 -118191.7721 0.0307 -3.9758 Dipole moment in unit cell = 0.0000 0.0000 -5.2918 D Electric field for dipole correction = 0.000000 0.000000 0.001463 Ry/Bohr/e siesta: 5 -118191.6537 -118191.6805 -118191.6998 0.1147 -3.9586 Dipole moment in unit cell = 0.0000 0.0000 -4.9432 D Electric field for dipole correction = 0.000000 0.000000 0.001366 Ry/Bohr/e siesta: 6 -118191.6236 -118191.6266 -118191.6459 0.0200 -4.0236 Dipole moment in unit cell = 0.0000 0.0000 -5.0166 D Electric field for dipole correction = 0.000000 0.000000 0.001387 Ry/Bohr/e siesta: 7 -118191.6204 -118191.6144 -118191.6338 0.0305 -4.0113 Dipole moment in unit cell = 0.0000 0.0000 -5.1485 D Electric field for dipole correction = 0.000000 0.000000 0.001423 Ry/Bohr/e siesta: 8 -118191.6134 -118191.6031 -118191.6224 0.0046 -3.9922 Dipole moment in unit cell = 0.0000 0.0000 -5.1373 D Electric field for dipole correction = 0.000000 0.000000 0.001420 Ry/Bohr/e siesta: 9 -118191.6132 -118191.6033 -118191.6226 0.0028 -3.9941 Dipole moment in unit cell = 0.0000 0.0000 -5.0585 D Electric field for dipole correction = 0.000000 0.000000 0.001398 Ry/Bohr/e siesta: 10 -118191.6133 -118191.6047 -118191.6240 0.0018 -4.0083 Dipole moment in unit cell = 0.0000 0.0000 -5.0994 D Electric field for dipole correction = 0.000000 0.000000 0.001409 Ry/Bohr/e siesta: 11 -118191.6130 -118191.6068 -118191.6262 0.0016 -4.0015 Dipole moment in unit cell = 0.0000 0.0000 -5.1009 D Electric field for dipole correction = 0.000000 0.000000 0.001410 Ry/Bohr/e siesta: 12 -118191.6130 -118191.6071 -118191.6264 0.0015 -4.0012 Dipole moment in unit cell = 0.0000 0.0000 -5.0966 D Electric field for dipole correction = 0.000000 0.000000 0.001409 Ry/Bohr/e siesta: 13 -118191.6130 -118191.6097 -118191.6291 0.0006 -4.0021 Dipole moment in unit cell = 0.0000 0.0000 -5.0958 D Electric field for dipole correction = 0.000000 0.000000 0.001408 Ry/Bohr/e siesta: 14 -118191.6130 -118191.6098 -118191.6292 0.0006 -4.0022 Dipole moment in unit cell = 0.0000 0.0000 -5.0929 D Electric field for dipole correction = 0.000000 0.000000 0.001408 Ry/Bohr/e siesta: 15 -118191.6131 -118191.6114 -118191.6308 0.0002 -4.0028 Dipole moment in unit cell = 0.0000 0.0000 -5.0932 D Electric field for dipole correction = 0.000000 0.000000 0.001408 Ry/Bohr/e siesta: E_KS(eV) = -118191.6115 siesta: Atomic forces (eV/Ang): 1 -0.027706 -0.094571 -0.189730 2 0.028492 0.083493 0.055443 3 -0.000512 -0.075744 -0.018506 4 -0.016939 0.203594 0.069502 5 -0.019505 -0.014584 0.059073 6 -0.014071 -0.186986 0.087304 7 -0.169760 0.056269 -0.016409 8 0.144623 -0.161670 0.230289 9 0.168335 0.047431 -0.027572 10 -0.148942 -0.152955 0.220928 11 0.023357 -0.021404 0.055628 12 0.038252 -0.199744 0.100745 13 -0.152691 0.011784 -0.028919 14 -0.185640 -0.140465 -0.044358 15 -0.016532 -0.351661 0.063660 16 0.025368 -0.153150 0.227856 17 0.148846 0.004182 -0.059182 18 0.128514 -0.139435 -0.053837 19 -0.003291 -0.116461 0.130959 20 0.001248 0.178319 0.254808 21 0.030783 0.209028 0.184650 22 0.150783 0.212665 -0.226061 23 -0.031116 0.094360 0.210783 24 -0.144001 0.219330 -0.149537 25 -0.007910 -0.084226 0.104145 26 0.028844 -0.199003 -0.028752 27 -0.005761 -0.093706 -0.110374 28 0.002092 0.023178 0.081894 29 0.011031 -0.085346 0.137224 30 -0.030271 -0.187509 -0.025548 31 -0.001220 0.021452 0.188850 32 0.009550 0.038992 -0.094014 33 -0.019507 0.007795 0.149757 34 -0.091973 0.094522 0.270860 35 0.019834 0.012379 0.145861 36 0.093607 0.083512 0.214581 37 -0.069182 -0.002519 -0.122302 38 -0.097878 0.052678 -0.077008 39 0.066467 -0.005351 -0.127234 40 0.094509 0.042960 -0.072372 41 0.005701 0.051624 -0.034572 42 -0.004356 0.073713 -0.032767 43 -0.023956 -0.016768 -0.016220 44 -0.072882 0.103767 -0.038866 45 0.018974 -0.019654 -0.024293 46 0.055159 0.103721 -0.060497 47 0.001677 -0.048272 -0.051425 48 -0.008687 0.136586 -0.275147 49 0.015101 0.014845 0.389738 50 -0.018106 -0.145174 0.499032 51 -0.020279 0.009651 0.366824 52 0.015836 -0.139513 0.491008 53 0.005382 0.021819 0.159586 54 0.003491 -0.149913 0.490810 55 -0.012238 0.212961 0.519845 56 0.005051 -0.063123 0.079432 57 -0.004431 0.270052 0.550382 58 -0.007942 -0.108855 0.113381 59 0.010228 0.209262 0.518427 60 -0.000658 -0.063604 0.048466 61 0.003592 -0.014657 0.067006 62 0.009075 0.042518 -0.186751 63 0.002027 -0.005968 0.034006 64 -0.004362 0.050843 -0.183745 65 0.003085 -0.014610 0.066562 66 0.002673 0.046054 -0.179751 67 -0.016674 -0.230789 -0.312127 68 -0.012330 0.189050 -0.215648 69 0.005538 -0.230278 -0.336331 70 0.000604 0.177486 -0.176367 71 0.014677 -0.228930 -0.314866 72 0.014453 0.204555 -0.219176 73 0.000721 0.014758 -0.010903 74 -0.005302 -0.008966 0.104887 75 0.002363 0.013803 -0.005598 76 0.005188 -0.008702 0.116320 77 0.001386 0.013886 -0.012180 78 0.005068 -0.011135 0.098216 79 0.002546 0.050780 0.107080 80 0.002570 -0.041082 0.051606 81 -0.000292 0.051071 0.094181 82 -0.000232 -0.040701 0.048521 83 0.000467 0.049409 0.110712 84 -0.000845 -0.044185 0.058739 85 0.000690 -0.003769 0.072303 86 0.002018 0.081406 0.026988 87 -0.003399 -0.001308 0.076965 88 -0.006743 0.081378 0.027842 89 0.000590 -0.008561 0.076422 90 0.001736 0.081410 0.027596 91 -0.002224 -0.031034 -0.162505 92 -0.001326 -0.005854 -0.121950 93 0.004035 -0.032808 -0.168650 94 0.002386 -0.006886 -0.121732 95 -0.002741 -0.035011 -0.173727 96 -0.001597 -0.001059 -0.120661 97 0.000633 0.033722 0.163570 98 0.001761 0.009882 0.180756 99 -0.000300 0.034035 0.163163 100 -0.000021 0.010586 0.180242 101 0.000224 0.033385 0.164366 102 -0.000078 0.009959 0.181661 103 0.001411 -0.014774 0.040223 104 0.001706 -0.024346 0.018384 105 -0.000954 -0.014622 0.039793 106 -0.000671 -0.023745 0.016281 107 -0.000043 -0.013708 0.039244 108 0.000096 -0.023167 0.019543 109 -0.000264 -0.171897 -0.168056 110 -0.000066 -0.163210 -0.183178 111 -0.000351 -0.170826 -0.168131 112 -0.000402 -0.163181 -0.182124 113 -0.000461 -0.170163 -0.168960 114 -0.000456 -0.163785 -0.182694 115 -0.000179 0.057096 -0.208732 116 -0.000968 0.080192 -0.203977 117 0.000026 0.056806 -0.208304 118 -0.000666 0.078636 -0.205303 119 -0.000153 0.054612 -0.209952 120 -0.000229 0.079876 -0.203795 121 -0.000066 0.070673 -0.342501 122 -0.000140 0.062236 -0.337648 123 -0.000125 0.071529 -0.337071 124 0.000170 0.063206 -0.334334 125 0.000103 0.069981 -0.350600 126 0.000204 0.061019 -0.349034 127 -0.000018 -0.029347 -0.205062 128 0.000026 -0.030805 -0.207210 129 0.000022 -0.030210 -0.210026 130 -0.000059 -0.031264 -0.209403 131 0.000011 -0.028258 -0.196789 132 -0.000032 -0.029201 -0.195594 133 -0.268932 0.223695 0.032658 134 0.297505 0.230699 0.032173 135 -0.004290 -0.001769 0.033029 ---------------------------------------- Tot -0.023408 -0.079780 -0.553879 ---------------------------------------- Max 0.550382 Res 0.133535 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.351661 constrained Stress-tensor-Voigt (kbar): -19.52 -18.06 -10.67 -0.00 -0.63 -0.01 (Free)E + p*V (eV/cell) -118138.4170 Target enthalpy (eV/cell) -118191.6309 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.330 0.911 0.020 0.215 0.330 0.213 0.070 0.038 0.096 0.098 0.065 0.091 0.093 0.091 134 2.324 0.903 0.020 0.215 0.325 0.212 0.071 0.038 0.097 0.099 0.065 0.091 0.094 0.092 135 2.355 0.957 0.019 0.213 0.352 0.224 0.065 0.035 0.082 0.090 0.060 0.090 0.084 0.085 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.678 1.811 -0.018 1.780 1.704 1.613 -0.094 -0.078 -0.062 0.006 0.005 0.003 0.003 0.005 2 6.794 1.844 -0.031 1.672 1.912 1.667 -0.084 -0.146 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.771 1.852 -0.031 1.610 1.897 1.703 -0.064 -0.139 -0.086 0.005 0.006 0.004 0.006 0.007 4 6.770 1.836 -0.033 1.806 1.691 1.725 -0.116 -0.081 -0.088 0.008 0.008 0.006 0.004 0.006 5 6.770 1.856 -0.033 1.608 1.892 1.704 -0.063 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.763 1.832 -0.029 1.787 1.697 1.729 -0.112 -0.082 -0.089 0.008 0.008 0.005 0.004 0.006 7 6.661 1.816 -0.017 1.775 1.698 1.601 -0.094 -0.077 -0.060 0.006 0.005 0.003 0.003 0.005 8 6.802 1.842 -0.032 1.675 1.917 1.670 -0.083 -0.146 -0.071 0.007 0.006 0.004 0.007 0.006 9 6.665 1.817 -0.018 1.775 1.700 1.603 -0.095 -0.078 -0.061 0.006 0.005 0.003 0.003 0.005 10 6.802 1.843 -0.032 1.675 1.915 1.670 -0.083 -0.146 -0.071 0.007 0.006 0.004 0.007 0.006 11 6.771 1.856 -0.033 1.608 1.892 1.704 -0.063 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 12 6.763 1.832 -0.029 1.787 1.698 1.729 -0.112 -0.082 -0.089 0.008 0.008 0.005 0.004 0.006 25 6.806 1.861 -0.045 1.806 1.699 1.758 -0.112 -0.094 -0.101 0.007 0.007 0.006 0.007 0.006 26 6.799 1.859 -0.041 1.745 1.747 1.764 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 27 6.806 1.860 -0.044 1.804 1.701 1.760 -0.111 -0.095 -0.102 0.007 0.007 0.006 0.007 0.006 28 6.810 1.858 -0.043 1.748 1.755 1.771 -0.100 -0.107 -0.106 0.006 0.007 0.006 0.008 0.007 29 6.807 1.861 -0.045 1.806 1.700 1.759 -0.112 -0.094 -0.101 0.007 0.007 0.006 0.007 0.007 30 6.799 1.859 -0.041 1.744 1.748 1.764 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.803 1.859 -0.042 1.742 1.780 1.737 -0.099 -0.111 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.823 1.862 -0.047 1.777 1.715 1.792 -0.108 -0.092 -0.111 0.007 0.007 0.006 0.008 0.007 33 6.804 1.858 -0.042 1.737 1.783 1.740 -0.099 -0.111 -0.095 0.006 0.007 0.005 0.007 0.006 34 6.821 1.860 -0.046 1.779 1.720 1.785 -0.108 -0.095 -0.109 0.007 0.007 0.006 0.008 0.007 35 6.804 1.858 -0.042 1.737 1.783 1.741 -0.099 -0.111 -0.096 0.006 0.008 0.005 0.007 0.006 36 6.821 1.860 -0.046 1.779 1.718 1.785 -0.108 -0.095 -0.109 0.007 0.007 0.006 0.008 0.007 49 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.819 1.854 -0.041 1.766 1.757 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 51 6.830 1.854 -0.043 1.778 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.819 1.854 -0.042 1.766 1.757 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.835 1.854 -0.044 1.780 1.752 1.776 -0.108 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.819 1.854 -0.042 1.766 1.757 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.820 1.856 -0.042 1.758 1.761 1.768 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.835 1.855 -0.044 1.776 1.759 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.042 1.756 1.758 1.767 -0.102 -0.107 -0.103 0.006 0.008 0.006 0.008 0.007 58 6.833 1.855 -0.044 1.775 1.759 1.771 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.820 1.856 -0.042 1.758 1.761 1.767 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.835 1.855 -0.044 1.776 1.759 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.289 0.462 0.254 1.982 1.966 1.966 1.983 1.963 0.006 0.009 0.010 0.007 0.005 0.241 0.243 0.192 14 11.205 0.360 0.242 1.967 1.984 1.974 1.978 1.972 0.005 0.002 0.007 0.007 0.006 0.198 0.240 0.262 15 11.281 0.449 0.250 1.981 1.970 1.967 1.983 1.963 0.007 0.009 0.009 0.006 0.005 0.243 0.243 0.198 16 11.208 0.362 0.245 1.969 1.984 1.975 1.977 1.970 0.005 0.003 0.007 0.007 0.006 0.196 0.239 0.262 17 11.287 0.460 0.254 1.982 1.967 1.966 1.983 1.963 0.006 0.009 0.010 0.007 0.005 0.241 0.243 0.192 18 11.205 0.359 0.243 1.967 1.984 1.974 1.978 1.972 0.005 0.002 0.007 0.007 0.006 0.198 0.240 0.262 19 11.190 0.358 0.225 1.975 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.237 0.230 0.229 20 11.176 0.363 0.278 1.978 1.977 1.963 1.974 1.976 0.004 0.007 0.008 0.009 0.005 0.188 0.218 0.228 21 11.187 0.350 0.229 1.975 1.980 1.975 1.981 1.971 0.006 0.005 0.007 0.004 0.006 0.237 0.232 0.230 22 11.177 0.368 0.271 1.977 1.978 1.965 1.974 1.977 0.004 0.007 0.008 0.008 0.005 0.193 0.216 0.226 23 11.187 0.349 0.229 1.975 1.980 1.975 1.981 1.971 0.006 0.005 0.007 0.004 0.006 0.237 0.232 0.230 24 11.177 0.369 0.271 1.977 1.978 1.965 1.974 1.977 0.004 0.007 0.008 0.008 0.005 0.193 0.216 0.226 37 11.170 0.341 0.233 1.978 1.980 1.973 1.978 1.976 0.005 0.005 0.006 0.006 0.005 0.226 0.230 0.229 38 11.205 0.396 0.204 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.227 0.226 39 11.169 0.339 0.234 1.978 1.980 1.973 1.978 1.976 0.005 0.005 0.006 0.006 0.005 0.226 0.230 0.229 40 11.205 0.396 0.204 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.227 0.226 41 11.161 0.334 0.235 1.977 1.980 1.972 1.978 1.976 0.005 0.005 0.006 0.006 0.006 0.224 0.229 0.228 42 11.209 0.397 0.204 1.977 1.980 1.976 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.228 43 11.205 0.386 0.213 1.975 1.980 1.975 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.220 0.229 0.242 44 11.180 0.323 0.249 1.977 1.979 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.227 45 11.205 0.386 0.213 1.975 1.980 1.975 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.220 0.229 0.242 46 11.179 0.321 0.249 1.977 1.979 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.227 47 11.210 0.395 0.208 1.975 1.980 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.221 0.228 0.242 48 11.177 0.321 0.248 1.977 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.234 0.235 0.227 61 11.169 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 62 11.165 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.232 63 11.169 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 64 11.161 0.316 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.169 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 66 11.164 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 67 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.178 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.233 0.226 70 11.177 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 71 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 cgvc: Finished line minimization 7. Mean atomic displacement = 0.0317 * Maximum dynamic memory allocated = 317 MB siesta: ============================== Begin CG move = 20 ============================== outcoor: Atomic coordinates (fractional): 0.48425086 0.44121939 0.38919627 2 1 O 0.48451255 0.91141592 0.37936225 2 2 O 0.98454390 0.16426964 0.37900766 2 3 O 0.98437560 0.64556561 0.38284859 2 4 O 0.65218480 0.16328485 0.37959581 2 5 O 0.65029284 0.64609661 0.38187210 2 6 O 0.82034193 0.44263131 0.38971787 2 7 O 0.81878674 0.91074994 0.37840816 2 8 O 0.14850294 0.44262325 0.38932260 2 9 O 0.14986688 0.91004894 0.37858061 2 10 O 0.31640286 0.16317594 0.37948880 2 11 O 0.31851225 0.64593862 0.38181148 2 12 O 0.65293185 0.31478780 0.36430703 3 13 Zn 0.65032045 0.83839412 0.36820214 3 14 Zn 0.98456798 0.31617715 0.36586097 3 15 Zn 0.98434420 0.84074969 0.36730584 3 16 Zn 0.31591521 0.31450932 0.36414415 3 17 Zn 0.31833366 0.83837970 0.36820514 3 18 Zn 0.48440844 0.07767312 0.36851404 3 19 Zn 0.48434494 0.61829099 0.35938342 3 20 Zn 0.15042367 0.07828348 0.36813324 3 21 Zn 0.15020862 0.60863153 0.36035393 3 22 Zn 0.81829859 0.07811054 0.36807832 3 23 Zn 0.81856084 0.60870846 0.36046312 3 24 Zn 0.65136524 0.33611991 0.32419594 2 25 O 0.65107442 0.82857027 0.32493488 2 26 O 0.98437928 0.33868052 0.32527486 2 27 O 0.98440621 0.82759067 0.32437584 2 28 O 0.31739003 0.33610072 0.32412600 2 29 O 0.31765907 0.82853554 0.32493481 2 30 O 0.48443052 0.08358445 0.32314628 2 31 O 0.48448706 0.58366721 0.32017479 2 32 O 0.15009436 0.08391118 0.32287944 2 33 O 0.15198247 0.58279967 0.32138980 2 34 O 0.81861722 0.08404117 0.32284980 2 35 O 0.81666524 0.58284455 0.32146059 2 36 O 0.81805249 0.41281802 0.30872136 3 37 Zn 0.81740442 0.91444764 0.30993201 3 38 Zn 0.15059058 0.41279435 0.30865739 3 39 Zn 0.15134551 0.91441777 0.30987771 3 40 Zn 0.48445667 0.41321523 0.30837241 3 41 Zn 0.48434304 0.91406120 0.30987402 3 42 Zn 0.65110985 0.16224002 0.30871259 3 43 Zn 0.65152681 0.67234975 0.30693610 3 44 Zn 0.31761083 0.16217438 0.30874782 3 45 Zn 0.31719908 0.67236005 0.30696075 3 46 Zn 0.98439784 0.16751887 0.30920566 3 47 Zn 0.98435097 0.66941944 0.30705073 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31906883 0.51021427 0.40276869 1 133 Al 0.64915250 0.51006819 0.40271487 1 134 Al 0.98506450 0.51188106 0.40409045 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.3844 D Electric field for dipole correction = 0.000000 0.000000 0.001488 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.7034 -118191.2933 -118191.3127 0.1434 -3.8692 Dipole moment in unit cell = 0.0000 0.0000 -5.3249 D Electric field for dipole correction = 0.000000 0.000000 0.001472 Ry/Bohr/e siesta: 2 -118192.3953 -118191.4580 -118191.4773 0.5096 -3.8369 Dipole moment in unit cell = 0.0000 0.0000 -5.3778 D Electric field for dipole correction = 0.000000 0.000000 0.001486 Ry/Bohr/e siesta: 3 -118191.6547 -118191.3848 -118191.4036 0.0277 -3.8938 Dipole moment in unit cell = 0.0000 0.0000 -5.3822 D Electric field for dipole correction = 0.000000 0.000000 0.001488 Ry/Bohr/e siesta: 4 -118191.6533 -118191.3852 -118191.4045 0.0277 -3.8927 Dipole moment in unit cell = 0.0000 0.0000 -5.6344 D Electric field for dipole correction = 0.000000 0.000000 0.001557 Ry/Bohr/e siesta: 5 -118191.6516 -118191.5637 -118191.5831 0.0204 -3.8672 Dipole moment in unit cell = 0.0000 0.0000 -5.6628 D Electric field for dipole correction = 0.000000 0.000000 0.001565 Ry/Bohr/e siesta: 6 -118191.6504 -118191.5780 -118191.5974 0.0178 -3.8596 Dipole moment in unit cell = 0.0000 0.0000 -5.4229 D Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e siesta: 7 -118191.6440 -118191.6211 -118191.6405 0.0042 -3.8874 Dipole moment in unit cell = 0.0000 0.0000 -5.4099 D Electric field for dipole correction = 0.000000 0.000000 0.001495 Ry/Bohr/e siesta: 8 -118191.6441 -118191.6243 -118191.6437 0.0051 -3.8892 Dipole moment in unit cell = 0.0000 0.0000 -5.4739 D Electric field for dipole correction = 0.000000 0.000000 0.001513 Ry/Bohr/e siesta: 9 -118191.6426 -118191.6337 -118191.6530 0.0013 -3.8789 Dipole moment in unit cell = 0.0000 0.0000 -5.4741 D Electric field for dipole correction = 0.000000 0.000000 0.001513 Ry/Bohr/e siesta: 10 -118191.6426 -118191.6338 -118191.6532 0.0012 -3.8788 Dipole moment in unit cell = 0.0000 0.0000 -5.4729 D Electric field for dipole correction = 0.000000 0.000000 0.001513 Ry/Bohr/e siesta: 11 -118191.6424 -118191.6378 -118191.6572 0.0011 -3.8792 Dipole moment in unit cell = 0.0000 0.0000 -5.4622 D Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e siesta: 12 -118191.6425 -118191.6396 -118191.6590 0.0003 -3.8810 Dipole moment in unit cell = 0.0000 0.0000 -5.4621 D Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e siesta: E_KS(eV) = -118191.6399 siesta: Atomic forces (eV/Ang): 1 -0.000988 0.032754 -0.104091 2 -0.042145 -0.261497 0.083777 3 -0.042026 -0.524773 0.318059 4 0.014599 0.137880 -0.065530 5 -0.118619 0.084788 0.077958 6 0.042838 -0.035271 0.201297 7 -0.287585 0.001944 -0.020647 8 -0.352012 -0.070843 0.094227 9 0.290698 -0.023345 -0.076971 10 0.362325 0.057964 0.062074 11 0.160331 0.096148 0.096301 12 -0.068120 -0.022733 0.199089 13 -0.183654 -0.083407 0.163863 14 0.236585 0.115472 0.100963 15 -0.013075 0.789745 -0.163083 16 0.000188 -0.401340 0.197629 17 0.178461 -0.094740 0.173406 18 -0.194210 0.127597 0.112900 19 0.003307 0.258208 -0.017231 20 0.013629 -0.431876 -0.116660 21 0.081731 -0.170968 -0.098724 22 -0.091943 -0.202492 0.237392 23 -0.082228 0.001600 -0.091874 24 0.089607 -0.213946 0.237391 25 -0.077773 -0.032640 -0.063243 26 -0.069683 -0.042003 -0.043514 27 0.001125 -0.079227 -0.024613 28 -0.000025 -0.046940 -0.107847 29 0.074266 -0.019495 -0.088209 30 0.066562 -0.027983 -0.035508 31 -0.005142 -0.068671 0.116538 32 -0.012116 0.096163 0.191883 33 0.051549 -0.008242 0.102744 34 -0.051626 0.027942 -0.321276 35 -0.048805 -0.008268 0.103582 36 0.057794 0.033705 -0.308907 37 -0.015076 0.051436 -0.029168 38 0.095275 0.053899 0.048854 39 0.026548 0.043162 -0.013861 40 -0.093617 0.051318 0.057147 41 -0.003143 -0.100957 0.083678 42 0.004406 0.074107 0.078914 43 -0.001395 -0.036939 0.061148 44 0.030346 -0.191743 -0.056882 45 0.006234 -0.042182 0.054813 46 -0.016674 -0.202603 -0.044219 47 -0.000177 -0.132398 -0.036965 48 -0.006992 0.199934 0.070081 49 0.011395 0.036287 0.387485 50 -0.026706 -0.151407 0.491889 51 -0.013852 0.033314 0.366116 52 0.025689 -0.146116 0.483960 53 0.002718 0.014313 0.206033 54 0.002208 -0.145227 0.517524 55 -0.015495 0.189897 0.533004 56 0.023878 -0.038393 0.054544 57 -0.003024 0.243462 0.540374 58 -0.004634 -0.092811 0.005581 59 0.011903 0.187619 0.533090 60 -0.022454 -0.041344 0.016626 61 0.011548 0.010378 0.063429 62 -0.012637 0.022017 -0.188473 63 0.003605 0.023777 0.022120 64 -0.000930 0.032341 -0.164148 65 -0.006485 0.010309 0.061881 66 0.020720 0.027391 -0.186416 67 -0.003942 -0.221564 -0.299286 68 -0.018057 0.172537 -0.239507 69 0.001857 -0.236263 -0.314888 70 -0.000515 0.189294 -0.196399 71 0.005654 -0.219394 -0.299862 72 0.021345 0.184791 -0.240936 73 -0.000342 0.009045 -0.012526 74 -0.001760 -0.003806 0.106845 75 0.001985 0.007935 -0.002282 76 0.004493 -0.003870 0.113216 77 0.002813 0.008145 -0.013219 78 0.002168 -0.006311 0.101763 79 0.000920 0.049459 0.102419 80 0.003485 -0.038779 0.059777 81 0.000363 0.052287 0.090226 82 0.000126 -0.041438 0.059736 83 0.001392 0.048113 0.104817 84 -0.002106 -0.041340 0.065815 85 0.000413 -0.001290 0.074908 86 0.001447 0.077293 0.021485 87 -0.004427 0.002029 0.077223 88 -0.004597 0.077332 0.026770 89 0.001889 -0.004913 0.077152 90 0.000164 0.077467 0.027458 91 -0.002102 -0.034741 -0.161562 92 -0.000423 -0.001390 -0.125847 93 0.003478 -0.036150 -0.166971 94 0.001085 -0.002384 -0.125385 95 -0.002304 -0.036686 -0.170586 96 -0.001186 0.001379 -0.125642 97 0.000775 0.032647 0.163436 98 0.001274 0.011095 0.181915 99 -0.000231 0.033119 0.162808 100 0.000123 0.011858 0.181924 101 0.000004 0.032259 0.164047 102 0.000216 0.011114 0.182588 103 0.001579 -0.013860 0.039428 104 0.001975 -0.025404 0.019976 105 -0.001064 -0.013920 0.038668 106 -0.000764 -0.024542 0.017839 107 -0.000109 -0.012738 0.038653 108 -0.000043 -0.024220 0.021283 109 -0.000188 -0.170715 -0.168362 110 0.000028 -0.164473 -0.183249 111 -0.000389 -0.169583 -0.168132 112 -0.000229 -0.164308 -0.182662 113 -0.000500 -0.168964 -0.168904 114 -0.000727 -0.164966 -0.183124 115 -0.000260 0.057362 -0.208480 116 -0.001041 0.079948 -0.204938 117 -0.000088 0.057175 -0.207958 118 -0.000699 0.078228 -0.205943 119 0.000044 0.054995 -0.209706 120 -0.000126 0.079502 -0.204534 121 -0.000091 0.070449 -0.342598 122 -0.000174 0.062464 -0.337439 123 -0.000118 0.071350 -0.337112 124 0.000220 0.063395 -0.334151 125 0.000117 0.069767 -0.350623 126 0.000168 0.061180 -0.348817 127 -0.000020 -0.029349 -0.205173 128 0.000022 -0.030834 -0.207266 129 0.000017 -0.030210 -0.210128 130 -0.000048 -0.031293 -0.209467 131 0.000017 -0.028252 -0.196889 132 -0.000041 -0.029225 -0.195658 133 -0.073153 0.004023 -0.120503 134 0.085478 0.008451 -0.123236 135 -0.021300 0.085671 -0.135821 ---------------------------------------- Tot 0.020974 -1.259966 -0.982292 ---------------------------------------- Max 0.789745 Res 0.144420 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.789745 constrained Stress-tensor-Voigt (kbar): -18.85 -17.79 -10.73 0.01 -0.63 0.01 (Free)E + p*V (eV/cell) -118139.4114 Target enthalpy (eV/cell) -118191.6592 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.333 0.925 0.019 0.213 0.332 0.212 0.068 0.036 0.097 0.097 0.063 0.088 0.093 0.090 134 2.329 0.919 0.019 0.214 0.328 0.212 0.069 0.037 0.098 0.098 0.064 0.089 0.094 0.091 135 2.324 0.916 0.020 0.213 0.345 0.219 0.067 0.035 0.088 0.094 0.062 0.089 0.088 0.088 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.661 1.808 -0.013 1.772 1.699 1.598 -0.090 -0.076 -0.057 0.005 0.005 0.003 0.003 0.004 2 6.793 1.846 -0.031 1.668 1.906 1.672 -0.082 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.783 1.850 -0.032 1.615 1.901 1.708 -0.062 -0.139 -0.088 0.006 0.006 0.005 0.007 0.008 4 6.767 1.832 -0.031 1.805 1.689 1.726 -0.115 -0.082 -0.088 0.008 0.008 0.006 0.004 0.006 5 6.770 1.856 -0.033 1.611 1.891 1.702 -0.064 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.773 1.832 -0.031 1.794 1.704 1.730 -0.114 -0.083 -0.090 0.008 0.008 0.006 0.004 0.006 7 6.661 1.812 -0.015 1.772 1.697 1.603 -0.093 -0.077 -0.059 0.005 0.005 0.003 0.003 0.005 8 6.797 1.843 -0.031 1.674 1.911 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.007 0.006 9 6.665 1.814 -0.016 1.773 1.700 1.606 -0.094 -0.078 -0.060 0.005 0.005 0.003 0.003 0.005 10 6.796 1.844 -0.031 1.675 1.909 1.668 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.007 0.006 11 6.771 1.856 -0.033 1.612 1.892 1.702 -0.064 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 12 6.773 1.832 -0.031 1.795 1.704 1.730 -0.114 -0.084 -0.090 0.008 0.008 0.006 0.004 0.006 25 6.807 1.862 -0.045 1.805 1.699 1.760 -0.112 -0.094 -0.101 0.007 0.007 0.006 0.007 0.006 26 6.799 1.859 -0.041 1.746 1.742 1.767 -0.099 -0.105 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.805 1.860 -0.044 1.802 1.702 1.759 -0.111 -0.096 -0.101 0.007 0.007 0.006 0.007 0.006 28 6.801 1.858 -0.042 1.746 1.747 1.767 -0.099 -0.105 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.808 1.862 -0.045 1.806 1.699 1.760 -0.112 -0.093 -0.102 0.007 0.007 0.006 0.007 0.007 30 6.799 1.859 -0.041 1.746 1.743 1.767 -0.099 -0.105 -0.104 0.006 0.007 0.006 0.008 0.007 31 6.796 1.859 -0.041 1.739 1.774 1.734 -0.099 -0.110 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.821 1.863 -0.047 1.771 1.723 1.788 -0.107 -0.095 -0.109 0.007 0.007 0.006 0.008 0.007 33 6.798 1.859 -0.041 1.735 1.778 1.737 -0.098 -0.110 -0.094 0.006 0.007 0.005 0.007 0.006 34 6.822 1.861 -0.046 1.778 1.716 1.789 -0.108 -0.093 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.798 1.859 -0.041 1.735 1.778 1.738 -0.098 -0.110 -0.094 0.006 0.007 0.005 0.007 0.006 36 6.821 1.861 -0.046 1.778 1.716 1.789 -0.108 -0.093 -0.110 0.007 0.007 0.006 0.008 0.007 49 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.767 1.756 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 51 6.830 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.767 1.756 1.761 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.752 1.775 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.767 1.755 1.762 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.819 1.856 -0.042 1.758 1.760 1.767 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.835 1.855 -0.044 1.775 1.760 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.042 1.755 1.759 1.766 -0.102 -0.107 -0.103 0.006 0.008 0.006 0.008 0.007 58 6.835 1.855 -0.044 1.777 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.819 1.856 -0.042 1.758 1.760 1.767 -0.102 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.835 1.855 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.290 0.468 0.251 1.983 1.966 1.966 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.240 0.241 0.191 14 11.213 0.362 0.243 1.968 1.984 1.975 1.978 1.973 0.005 0.003 0.007 0.007 0.006 0.199 0.240 0.265 15 11.278 0.447 0.253 1.982 1.968 1.968 1.983 1.961 0.007 0.009 0.009 0.006 0.005 0.242 0.242 0.197 16 11.208 0.353 0.250 1.968 1.983 1.974 1.977 1.971 0.005 0.003 0.008 0.007 0.006 0.199 0.241 0.264 17 11.287 0.465 0.252 1.983 1.966 1.966 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.240 0.241 0.191 18 11.213 0.363 0.242 1.968 1.984 1.975 1.978 1.973 0.005 0.003 0.007 0.007 0.006 0.199 0.239 0.265 19 11.187 0.356 0.226 1.975 1.980 1.975 1.981 1.971 0.007 0.004 0.007 0.004 0.007 0.236 0.230 0.228 20 11.181 0.360 0.279 1.979 1.977 1.965 1.973 1.974 0.004 0.007 0.008 0.009 0.005 0.189 0.220 0.231 21 11.186 0.350 0.229 1.974 1.980 1.975 1.981 1.971 0.006 0.004 0.007 0.004 0.007 0.236 0.231 0.229 22 11.171 0.361 0.276 1.978 1.978 1.963 1.973 1.976 0.004 0.007 0.008 0.009 0.005 0.192 0.216 0.227 23 11.185 0.350 0.229 1.974 1.980 1.975 1.981 1.971 0.006 0.004 0.007 0.004 0.006 0.236 0.231 0.228 24 11.172 0.362 0.276 1.978 1.978 1.963 1.973 1.976 0.004 0.007 0.008 0.009 0.005 0.191 0.216 0.227 37 11.172 0.346 0.230 1.978 1.980 1.973 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.229 38 11.210 0.404 0.200 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.226 39 11.171 0.345 0.230 1.978 1.979 1.973 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.229 40 11.211 0.404 0.200 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.226 41 11.165 0.343 0.230 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.006 0.006 0.224 0.229 0.228 42 11.218 0.409 0.199 1.978 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.239 0.228 0.228 43 11.211 0.392 0.211 1.976 1.980 1.975 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.228 0.243 44 11.180 0.321 0.250 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.228 45 11.211 0.392 0.211 1.976 1.980 1.975 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.228 0.243 46 11.180 0.320 0.251 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.228 47 11.212 0.396 0.208 1.975 1.980 1.976 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.222 0.228 0.243 48 11.183 0.327 0.246 1.978 1.979 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.236 0.235 0.228 61 11.169 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 62 11.164 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.231 63 11.170 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.230 0.232 64 11.161 0.316 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.170 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 66 11.164 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.231 67 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.231 69 11.177 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 70 11.177 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 71 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 72 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 319 MB siesta: ============================== Begin CG move = 21 ============================== outcoor: Atomic coordinates (fractional): 0.48430299 0.44102581 0.38909831 2 1 O 0.48444954 0.91097401 0.37911714 2 2 O 0.98452487 0.16479903 0.37897488 2 3 O 0.98442152 0.64522712 0.38272589 2 4 O 0.65184548 0.16350894 0.37939932 2 5 O 0.65016809 0.64609643 0.38199635 2 6 O 0.81964672 0.44240434 0.38958038 2 7 O 0.81826530 0.91154697 0.37807654 2 8 O 0.14918650 0.44228202 0.38917725 2 9 O 0.15040193 0.91089291 0.37824880 2 10 O 0.31675919 0.16341321 0.37930427 2 11 O 0.31851175 0.64601711 0.38192815 2 12 O 0.65304311 0.31521281 0.36433478 3 13 Zn 0.65074673 0.83854701 0.36819310 3 14 Zn 0.98459959 0.31815857 0.36592636 3 15 Zn 0.98430822 0.84152870 0.36704448 3 16 Zn 0.31569077 0.31497427 0.36419156 3 17 Zn 0.31801470 0.83853061 0.36820447 3 18 Zn 0.48441086 0.07798847 0.36816592 3 19 Zn 0.48435089 0.61585923 0.35934727 3 20 Zn 0.15042029 0.07838982 0.36778917 3 21 Zn 0.15009306 0.60712993 0.36052651 3 22 Zn 0.81831586 0.07857888 0.36772614 3 23 Zn 0.81864274 0.60715873 0.36061557 3 24 Zn 0.65123008 0.33618594 0.32412511 2 25 O 0.65100345 0.82868066 0.32484881 2 26 O 0.98439059 0.33886558 0.32536351 2 27 O 0.98440283 0.82715106 0.32420308 2 28 O 0.31751284 0.33616577 0.32403885 2 29 O 0.31772642 0.82867554 0.32485533 2 30 O 0.48443225 0.08321534 0.32292595 2 31 O 0.48444568 0.58323833 0.32027130 2 32 O 0.15012563 0.08383143 0.32270229 2 33 O 0.15217625 0.58244280 0.32122826 2 34 O 0.81859005 0.08394688 0.32267546 2 35 O 0.81647887 0.58249687 0.32132440 2 36 O 0.81815136 0.41272173 0.30871586 3 37 Zn 0.81769630 0.91421550 0.30996712 3 38 Zn 0.15051343 0.41270285 0.30865950 3 39 Zn 0.15105707 0.91420406 0.30991388 3 40 Zn 0.48443657 0.41284445 0.30831385 3 41 Zn 0.48436008 0.91375057 0.30990284 3 42 Zn 0.65109796 0.16225665 0.30869550 3 43 Zn 0.65163078 0.67194130 0.30694428 3 44 Zn 0.31763418 0.16220057 0.30873309 3 45 Zn 0.31713959 0.67195598 0.30698075 3 46 Zn 0.98439831 0.16770467 0.30918478 3 47 Zn 0.98436246 0.66878120 0.30716860 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31982102 0.50959029 0.40264601 1 133 Al 0.64834735 0.50944157 0.40260328 1 134 Al 0.98499515 0.51216659 0.40415579 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.2319 D Electric field for dipole correction = 0.000000 0.000000 0.001446 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.6827 -118191.7913 -118191.8106 0.0615 -3.9516 Dipole moment in unit cell = 0.0000 0.0000 -5.9428 D Electric field for dipole correction = 0.000000 0.000000 0.001643 Ry/Bohr/e siesta: 2 -118191.8108 -118191.6327 -118191.6520 0.2150 -3.7887 Dipole moment in unit cell = 0.0000 0.0000 -5.3931 D Electric field for dipole correction = 0.000000 0.000000 0.001491 Ry/Bohr/e siesta: 3 -118191.6730 -118191.7611 -118191.7804 0.0177 -3.9165 Dipole moment in unit cell = 0.0000 0.0000 -5.3887 D Electric field for dipole correction = 0.000000 0.000000 0.001489 Ry/Bohr/e siesta: 4 -118191.6729 -118191.7611 -118191.7805 0.0177 -3.9174 Dipole moment in unit cell = 0.0000 0.0000 -5.2738 D Electric field for dipole correction = 0.000000 0.000000 0.001458 Ry/Bohr/e siesta: 5 -118191.6736 -118191.6925 -118191.7119 0.0044 -3.9304 Dipole moment in unit cell = 0.0000 0.0000 -5.2579 D Electric field for dipole correction = 0.000000 0.000000 0.001453 Ry/Bohr/e siesta: 6 -118191.6734 -118191.6880 -118191.7073 0.0083 -3.9349 Dipole moment in unit cell = 0.0000 0.0000 -5.3360 D Electric field for dipole correction = 0.000000 0.000000 0.001475 Ry/Bohr/e siesta: 7 -118191.6720 -118191.6723 -118191.6916 0.0022 -3.9259 Dipole moment in unit cell = 0.0000 0.0000 -5.3281 D Electric field for dipole correction = 0.000000 0.000000 0.001473 Ry/Bohr/e siesta: 8 -118191.6719 -118191.6722 -118191.6915 0.0013 -3.9272 Dipole moment in unit cell = 0.0000 0.0000 -5.3233 D Electric field for dipole correction = 0.000000 0.000000 0.001471 Ry/Bohr/e siesta: 9 -118191.6720 -118191.6711 -118191.6904 0.0006 -3.9277 Dipole moment in unit cell = 0.0000 0.0000 -5.3182 D Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e siesta: 10 -118191.6719 -118191.6712 -118191.6906 0.0005 -3.9287 Dipole moment in unit cell = 0.0000 0.0000 -5.3178 D Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e siesta: 11 -118191.6720 -118191.6713 -118191.6907 0.0004 -3.9287 Dipole moment in unit cell = 0.0000 0.0000 -5.3241 D Electric field for dipole correction = 0.000000 0.000000 0.001472 Ry/Bohr/e siesta: E_KS(eV) = -118191.6716 siesta: Atomic forces (eV/Ang): 1 -0.012311 -0.011454 -0.137533 2 -0.015238 -0.118083 0.068242 3 -0.025274 -0.337661 0.178187 4 0.002223 0.164823 -0.014392 5 -0.080580 0.043243 0.073492 6 0.018477 -0.093447 0.158242 7 -0.240662 0.027962 -0.025389 8 -0.157479 -0.107567 0.156851 9 0.233361 0.014130 -0.060885 10 0.159209 -0.022625 0.126293 11 0.106432 0.046520 0.081152 12 -0.024187 -0.090387 0.161823 13 -0.172693 -0.041490 0.085817 14 0.078818 0.023106 0.041789 15 -0.014623 0.442981 -0.059139 16 0.011612 -0.324196 0.268892 17 0.168677 -0.047844 0.081098 18 -0.073180 0.026067 0.044962 19 0.001050 0.102821 -0.043237 20 0.009501 -0.153111 0.015086 21 0.057639 -0.018948 0.010929 22 0.001519 -0.068879 0.064275 23 -0.059335 0.040198 0.033584 24 0.002948 -0.081385 0.094860 25 -0.050688 -0.053506 0.001269 26 -0.032166 -0.103729 -0.040025 27 -0.001674 -0.085517 -0.058720 28 0.000749 -0.019232 -0.037330 29 0.050060 -0.045889 0.000036 30 0.029269 -0.090655 -0.033542 31 -0.003813 -0.034655 0.141709 32 -0.003776 0.074336 0.081833 33 0.025163 -0.002289 0.115954 34 -0.066336 0.056494 -0.074168 35 -0.023096 -0.000362 0.114452 36 0.070437 0.055685 -0.093124 37 -0.045890 0.031465 -0.064043 38 0.024605 0.040801 0.002443 39 0.048619 0.027438 -0.063422 40 -0.023864 0.040272 0.004394 41 0.000258 -0.045172 0.039178 42 0.000741 0.061884 0.030711 43 -0.013145 -0.026741 0.029371 44 -0.007743 -0.083487 -0.048368 45 0.009764 -0.035342 0.024612 46 0.008008 -0.095420 -0.050229 47 0.000903 -0.099613 -0.042488 48 -0.008117 0.209704 -0.065657 49 0.013044 0.027798 0.388159 50 -0.023418 -0.149026 0.494086 51 -0.016529 0.023958 0.366147 52 0.021914 -0.143606 0.486161 53 0.003785 0.017394 0.187833 54 0.002686 -0.147340 0.506602 55 -0.014253 0.199041 0.527200 56 0.016033 -0.047895 0.064024 57 -0.003597 0.254062 0.543741 58 -0.005975 -0.098896 0.048611 59 0.011288 0.196189 0.526654 60 -0.013474 -0.049820 0.028823 61 0.008462 0.000596 0.065180 62 -0.004157 0.030098 -0.187514 63 0.002992 0.012235 0.027137 64 -0.002280 0.039494 -0.171741 65 -0.002778 0.000572 0.064064 66 0.013682 0.034756 -0.183506 67 -0.008893 -0.225320 -0.304032 68 -0.015919 0.179151 -0.229927 69 0.003285 -0.234048 -0.323121 70 -0.000081 0.184634 -0.187841 71 0.009167 -0.223283 -0.305487 72 0.018752 0.192677 -0.232161 73 0.000057 0.011199 -0.011791 74 -0.003097 -0.005732 0.106209 75 0.002114 0.010226 -0.003404 76 0.004765 -0.005703 0.114528 77 0.002282 0.010303 -0.012702 78 0.003238 -0.008109 0.100515 79 0.001614 0.049967 0.104339 80 0.003127 -0.039699 0.056755 81 0.000133 0.051850 0.091839 82 -0.000002 -0.041209 0.055519 83 0.000974 0.048606 0.107221 84 -0.001628 -0.042458 0.063191 85 0.000516 -0.002270 0.073899 86 0.001665 0.078888 0.023568 87 -0.004039 0.000710 0.077087 88 -0.005425 0.078910 0.027145 89 0.001399 -0.006346 0.076838 90 0.000769 0.079001 0.027479 91 -0.002156 -0.033309 -0.161931 92 -0.000773 -0.003098 -0.124337 93 0.003696 -0.034856 -0.167620 94 0.001581 -0.004109 -0.123991 95 -0.002470 -0.036020 -0.171823 96 -0.001346 0.000445 -0.123728 97 0.000745 0.033055 0.163396 98 0.001439 0.010622 0.181409 99 -0.000259 0.033461 0.162863 100 0.000072 0.011373 0.181224 101 0.000076 0.032703 0.164084 102 0.000099 0.010669 0.182180 103 0.001526 -0.014189 0.039690 104 0.001877 -0.025000 0.019308 105 -0.001020 -0.014199 0.039049 106 -0.000723 -0.024214 0.017127 107 -0.000090 -0.013095 0.038811 108 0.000014 -0.023806 0.020560 109 -0.000218 -0.171243 -0.168181 110 -0.000010 -0.164044 -0.183172 111 -0.000374 -0.170134 -0.168070 112 -0.000296 -0.163935 -0.182409 113 -0.000483 -0.169494 -0.168866 114 -0.000621 -0.164573 -0.182911 115 -0.000228 0.057297 -0.208519 116 -0.001012 0.080107 -0.204532 117 -0.000048 0.057072 -0.208043 118 -0.000688 0.078451 -0.205657 119 -0.000034 0.054883 -0.209750 120 -0.000167 0.079715 -0.204212 121 -0.000068 0.070457 -0.343004 122 -0.000165 0.062285 -0.337959 123 -0.000123 0.071337 -0.337535 124 0.000191 0.063237 -0.334657 125 0.000100 0.069779 -0.351058 126 0.000186 0.061035 -0.349345 127 -0.000019 -0.029274 -0.204586 128 0.000024 -0.030752 -0.206697 129 0.000019 -0.030135 -0.209543 130 -0.000051 -0.031212 -0.208897 131 0.000015 -0.028179 -0.196304 132 -0.000038 -0.029145 -0.195087 133 -0.149835 0.084832 -0.063889 134 0.165522 0.090496 -0.064953 135 -0.013484 0.047442 -0.072837 ---------------------------------------- Tot -0.013248 -0.714465 -0.837226 ---------------------------------------- Max 0.543741 Res 0.125950 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.442981 constrained Stress-tensor-Voigt (kbar): -19.10 -17.91 -10.71 0.01 -0.63 -0.00 (Free)E + p*V (eV/cell) -118139.0602 Target enthalpy (eV/cell) -118191.6909 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.332 0.919 0.019 0.214 0.331 0.212 0.069 0.037 0.096 0.097 0.064 0.089 0.093 0.090 134 2.327 0.912 0.020 0.214 0.327 0.212 0.070 0.037 0.097 0.098 0.064 0.090 0.094 0.091 135 2.337 0.932 0.019 0.213 0.348 0.221 0.066 0.035 0.086 0.092 0.061 0.089 0.087 0.087 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.667 1.809 -0.015 1.775 1.701 1.604 -0.091 -0.076 -0.059 0.005 0.005 0.003 0.003 0.004 2 6.793 1.845 -0.031 1.670 1.908 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.778 1.851 -0.032 1.613 1.899 1.706 -0.063 -0.139 -0.087 0.006 0.006 0.005 0.007 0.007 4 6.768 1.834 -0.031 1.805 1.690 1.725 -0.115 -0.082 -0.088 0.008 0.008 0.006 0.004 0.006 5 6.770 1.856 -0.033 1.610 1.891 1.703 -0.064 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.769 1.832 -0.031 1.791 1.701 1.730 -0.113 -0.083 -0.089 0.008 0.008 0.005 0.004 0.006 7 6.661 1.813 -0.015 1.773 1.697 1.602 -0.093 -0.077 -0.059 0.005 0.005 0.003 0.003 0.005 8 6.799 1.843 -0.031 1.674 1.913 1.670 -0.083 -0.146 -0.071 0.007 0.006 0.004 0.007 0.006 9 6.665 1.815 -0.017 1.774 1.700 1.604 -0.094 -0.078 -0.060 0.005 0.005 0.003 0.003 0.005 10 6.798 1.843 -0.031 1.675 1.911 1.669 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.007 0.006 11 6.771 1.856 -0.033 1.611 1.892 1.703 -0.064 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 12 6.770 1.832 -0.031 1.792 1.701 1.729 -0.113 -0.083 -0.089 0.008 0.008 0.005 0.004 0.006 25 6.806 1.861 -0.045 1.806 1.699 1.759 -0.112 -0.094 -0.101 0.007 0.007 0.006 0.007 0.006 26 6.799 1.859 -0.041 1.746 1.744 1.766 -0.099 -0.105 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.805 1.860 -0.044 1.803 1.702 1.759 -0.111 -0.095 -0.102 0.007 0.007 0.006 0.007 0.006 28 6.805 1.858 -0.042 1.747 1.750 1.768 -0.100 -0.106 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.807 1.861 -0.045 1.806 1.700 1.760 -0.112 -0.094 -0.102 0.007 0.007 0.006 0.007 0.007 30 6.799 1.859 -0.041 1.745 1.745 1.766 -0.099 -0.105 -0.104 0.006 0.007 0.006 0.008 0.007 31 6.799 1.859 -0.041 1.740 1.776 1.735 -0.099 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.822 1.863 -0.047 1.773 1.720 1.789 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.800 1.859 -0.041 1.736 1.780 1.739 -0.098 -0.111 -0.095 0.006 0.007 0.005 0.007 0.006 34 6.822 1.861 -0.046 1.778 1.718 1.787 -0.108 -0.094 -0.109 0.007 0.007 0.006 0.008 0.007 35 6.801 1.859 -0.041 1.736 1.780 1.739 -0.098 -0.111 -0.095 0.006 0.007 0.005 0.007 0.006 36 6.821 1.861 -0.046 1.778 1.717 1.787 -0.108 -0.093 -0.109 0.007 0.007 0.006 0.008 0.007 49 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.766 1.757 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 51 6.830 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.767 1.757 1.761 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.780 1.752 1.775 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.767 1.756 1.762 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.819 1.856 -0.042 1.758 1.761 1.767 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.835 1.855 -0.044 1.776 1.760 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.042 1.756 1.758 1.766 -0.102 -0.107 -0.103 0.006 0.008 0.006 0.008 0.007 58 6.834 1.855 -0.044 1.776 1.758 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.819 1.856 -0.042 1.758 1.761 1.767 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.835 1.855 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.289 0.465 0.252 1.982 1.966 1.966 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.240 0.242 0.191 14 11.210 0.361 0.242 1.968 1.984 1.974 1.978 1.972 0.005 0.003 0.007 0.007 0.006 0.198 0.240 0.264 15 11.279 0.448 0.251 1.982 1.969 1.968 1.983 1.962 0.007 0.009 0.009 0.006 0.005 0.242 0.242 0.197 16 11.208 0.356 0.248 1.968 1.983 1.975 1.977 1.970 0.005 0.003 0.007 0.007 0.006 0.198 0.240 0.263 17 11.287 0.463 0.253 1.982 1.966 1.966 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.240 0.242 0.192 18 11.210 0.361 0.242 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.007 0.007 0.006 0.199 0.240 0.264 19 11.188 0.357 0.226 1.975 1.980 1.975 1.981 1.971 0.007 0.004 0.007 0.004 0.007 0.236 0.230 0.228 20 11.179 0.361 0.279 1.979 1.977 1.964 1.973 1.975 0.004 0.007 0.008 0.009 0.005 0.189 0.219 0.230 21 11.186 0.350 0.229 1.974 1.980 1.975 1.981 1.971 0.006 0.004 0.007 0.004 0.006 0.237 0.231 0.229 22 11.173 0.364 0.274 1.978 1.978 1.964 1.973 1.976 0.004 0.007 0.008 0.008 0.005 0.192 0.216 0.226 23 11.186 0.349 0.229 1.975 1.980 1.975 1.981 1.971 0.006 0.004 0.007 0.004 0.006 0.237 0.232 0.229 24 11.174 0.365 0.274 1.978 1.978 1.964 1.973 1.976 0.004 0.007 0.008 0.008 0.005 0.192 0.216 0.226 37 11.171 0.344 0.231 1.978 1.980 1.973 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.226 0.229 0.229 38 11.208 0.401 0.201 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.226 39 11.170 0.342 0.232 1.978 1.980 1.973 1.978 1.976 0.005 0.005 0.006 0.006 0.005 0.226 0.229 0.229 40 11.208 0.401 0.201 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.226 41 11.164 0.339 0.232 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.006 0.006 0.224 0.229 0.228 42 11.214 0.404 0.201 1.978 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.238 0.228 0.228 43 11.208 0.390 0.212 1.976 1.980 1.975 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.228 0.243 44 11.180 0.322 0.250 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.228 45 11.208 0.389 0.212 1.976 1.980 1.975 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.229 0.243 46 11.179 0.320 0.250 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.228 47 11.211 0.395 0.208 1.975 1.980 1.976 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.222 0.228 0.242 48 11.180 0.325 0.247 1.978 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.228 61 11.169 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 62 11.164 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.231 63 11.170 0.330 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.161 0.316 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.169 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 66 11.164 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 67 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.177 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.233 0.226 70 11.177 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 71 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 72 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 cgvc: Finished line minimization 8. Mean atomic displacement = 0.0193 * Maximum dynamic memory allocated = 320 MB siesta: ============================== Begin CG move = 22 ============================== outcoor: Atomic coordinates (fractional): 0.48415267 0.44115104 0.38898463 2 1 O 0.48439684 0.91064022 0.37948069 2 2 O 0.98434807 0.16196956 0.37928916 2 3 O 0.98439080 0.64669202 0.38283158 2 4 O 0.65157318 0.16356607 0.37972028 2 5 O 0.65044235 0.64546677 0.38211508 2 6 O 0.81850069 0.44283016 0.38968426 2 7 O 0.81758495 0.90998849 0.37866980 2 8 O 0.15028789 0.44273408 0.38923357 2 9 O 0.15108151 0.90985786 0.37879424 2 10 O 0.31721492 0.16347865 0.37962476 2 11 O 0.31832403 0.64532581 0.38206044 2 12 O 0.65158273 0.31448872 0.36444062 3 13 Zn 0.65091439 0.83854287 0.36826822 3 14 Zn 0.98445273 0.31907233 0.36576505 3 15 Zn 0.98443622 0.83852895 0.36774032 3 16 Zn 0.31723825 0.31416559 0.36426942 3 17 Zn 0.31777869 0.83854850 0.36827583 3 18 Zn 0.48441650 0.07835173 0.36846201 3 19 Zn 0.48441861 0.61737017 0.35940878 3 20 Zn 0.15087241 0.07815091 0.36816615 3 21 Zn 0.15022572 0.60823592 0.36044704 3 22 Zn 0.81783601 0.07836007 0.36814720 3 23 Zn 0.81858004 0.60823076 0.36060521 3 24 Zn 0.65097693 0.33575626 0.32420117 2 25 O 0.65082732 0.82786608 0.32487592 2 26 O 0.98436573 0.33809566 0.32517853 2 27 O 0.98441219 0.82748114 0.32432507 2 28 O 0.31777402 0.33578844 0.32413004 2 29 O 0.31788379 0.82791811 0.32488573 2 30 O 0.48440076 0.08336774 0.32337903 2 31 O 0.48445956 0.58418786 0.32029897 2 32 O 0.15028876 0.08389940 0.32306975 2 33 O 0.15145733 0.58319676 0.32128063 2 34 O 0.81843871 0.08404304 0.32303762 2 35 O 0.81722196 0.58323577 0.32132048 2 36 O 0.81769082 0.41303450 0.30862097 3 37 Zn 0.81758258 0.91473325 0.30993424 3 38 Zn 0.15097250 0.41298347 0.30855763 3 39 Zn 0.15117296 0.91469898 0.30988296 3 40 Zn 0.48445960 0.41292771 0.30843666 3 41 Zn 0.48434803 0.91449251 0.30992096 3 42 Zn 0.65100809 0.16205902 0.30875953 3 43 Zn 0.65146180 0.67180571 0.30685972 3 44 Zn 0.31768575 0.16193497 0.30878717 3 45 Zn 0.31726412 0.67173538 0.30688090 3 46 Zn 0.98440484 0.16683897 0.30913985 3 47 Zn 0.98428727 0.67086206 0.30694217 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31786830 0.51081458 0.40267391 1 133 Al 0.65047753 0.51070679 0.40261791 1 134 Al 0.98496273 0.51218777 0.40397301 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.6272 D Electric field for dipole correction = 0.000000 0.000000 0.001555 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.7250 -118191.4486 -118191.4680 0.0335 -3.8676 Dipole moment in unit cell = 0.0000 0.0000 -4.5863 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 2 -118191.8745 -118191.6653 -118191.6846 0.0732 -4.0778 Dipole moment in unit cell = 0.0000 0.0000 -5.2670 D Electric field for dipole correction = 0.000000 0.000000 0.001456 Ry/Bohr/e siesta: 3 -118191.7148 -118191.5436 -118191.5630 0.0224 -3.9402 Dipole moment in unit cell = 0.0000 0.0000 -5.2984 D Electric field for dipole correction = 0.000000 0.000000 0.001464 Ry/Bohr/e siesta: 4 -118191.7133 -118191.5456 -118191.5649 0.0222 -3.9343 Dipole moment in unit cell = 0.0000 0.0000 -5.7156 D Electric field for dipole correction = 0.000000 0.000000 0.001580 Ry/Bohr/e siesta: 5 -118191.7084 -118191.6624 -118191.6818 0.0075 -3.8611 Dipole moment in unit cell = 0.0000 0.0000 -5.5331 D Electric field for dipole correction = 0.000000 0.000000 0.001529 Ry/Bohr/e siesta: 6 -118191.7065 -118191.6826 -118191.7020 0.0035 -3.8884 Dipole moment in unit cell = 0.0000 0.0000 -5.4379 D Electric field for dipole correction = 0.000000 0.000000 0.001503 Ry/Bohr/e siesta: 7 -118191.7073 -118191.6947 -118191.7140 0.0023 -3.9038 Dipole moment in unit cell = 0.0000 0.0000 -5.5148 D Electric field for dipole correction = 0.000000 0.000000 0.001524 Ry/Bohr/e siesta: 8 -118191.7061 -118191.7013 -118191.7207 0.0008 -3.8921 Dipole moment in unit cell = 0.0000 0.0000 -5.5266 D Electric field for dipole correction = 0.000000 0.000000 0.001528 Ry/Bohr/e siesta: 9 -118191.7061 -118191.7018 -118191.7211 0.0007 -3.8903 Dipole moment in unit cell = 0.0000 0.0000 -5.5130 D Electric field for dipole correction = 0.000000 0.000000 0.001524 Ry/Bohr/e siesta: 10 -118191.7061 -118191.7040 -118191.7233 0.0005 -3.8926 Dipole moment in unit cell = 0.0000 0.0000 -5.5140 D Electric field for dipole correction = 0.000000 0.000000 0.001524 Ry/Bohr/e siesta: E_KS(eV) = -118191.7040 siesta: Atomic forces (eV/Ang): 1 0.017358 0.112674 -0.021357 2 -0.007931 -0.102752 0.016973 3 0.006836 0.563672 -0.011945 4 0.019930 -0.002021 -0.030790 5 -0.050578 -0.005530 0.122500 6 0.009667 0.145140 0.049067 7 0.005146 0.008181 -0.074410 8 0.095940 0.032732 0.028525 9 -0.007508 -0.006979 -0.102182 10 -0.073058 0.041791 0.025075 11 0.041216 -0.010662 0.136556 12 -0.025799 0.159490 0.040233 13 -0.111435 -0.015550 0.120079 14 -0.072391 0.038090 0.018803 15 0.005310 -0.399197 0.215217 16 -0.012113 -0.015641 0.132438 17 0.098884 -0.021355 0.104484 18 0.073367 0.038369 0.027231 19 0.005205 -0.084717 0.035677 20 -0.006448 -0.363631 0.022343 21 0.039567 -0.130859 -0.056680 22 -0.025744 -0.168825 0.070902 23 -0.045376 -0.151324 -0.061283 24 0.025851 -0.178394 0.018629 25 -0.009566 -0.010379 -0.026823 26 -0.020416 0.049073 -0.041040 27 0.002558 -0.017491 -0.057658 28 0.001120 0.109404 0.062836 29 0.007616 -0.005894 -0.053743 30 0.017495 0.039478 -0.040466 31 0.000902 -0.024664 0.064461 32 -0.007979 -0.045665 0.101182 33 0.042308 -0.009167 0.062149 34 -0.036969 -0.004203 -0.184887 35 -0.045461 -0.011616 0.065028 36 0.035051 0.006172 -0.117502 37 0.035988 0.011001 0.040842 38 0.024677 0.006427 0.093146 39 -0.028918 0.007897 0.051914 40 -0.025706 0.001811 0.092601 41 -0.008692 -0.000722 0.076691 42 0.003309 -0.042091 0.095072 43 0.013576 -0.014613 0.065620 44 0.053582 -0.071603 -0.004314 45 -0.003118 0.003309 0.019173 46 -0.042396 -0.054745 0.019306 47 -0.002537 -0.204120 0.041297 48 0.004121 -0.050836 0.099404 49 0.009124 0.031641 0.348787 50 -0.020655 -0.140154 0.490537 51 -0.011580 0.029658 0.328138 52 0.019725 -0.134449 0.482997 53 0.002651 0.020369 0.234208 54 0.002038 -0.129871 0.520077 55 -0.015413 0.183882 0.554107 56 0.021285 -0.049204 0.005145 57 -0.002513 0.234951 0.539717 58 -0.003838 -0.091597 -0.069083 59 0.011237 0.181563 0.553071 60 -0.020581 -0.052058 -0.033301 61 0.004131 0.004541 0.054767 62 -0.010941 0.029365 -0.187771 63 0.004135 0.015157 0.015610 64 -0.000193 0.032489 -0.169753 65 0.000347 0.003979 0.052466 66 0.018163 0.035072 -0.186390 67 0.003110 -0.221249 -0.300298 68 -0.012303 0.173675 -0.227671 69 0.001345 -0.232477 -0.315681 70 -0.000286 0.189939 -0.203384 71 -0.000798 -0.219191 -0.300777 72 0.015396 0.185344 -0.229328 73 0.000769 0.010925 -0.010655 74 -0.000846 -0.005620 0.106630 75 0.001899 0.009937 -0.003696 76 0.004398 -0.004772 0.110607 77 0.001811 0.010091 -0.011300 78 0.001369 -0.008102 0.101819 79 -0.000208 0.048829 0.103874 80 0.002423 -0.038824 0.058764 81 0.000472 0.051146 0.095393 82 0.000125 -0.040438 0.058465 83 0.002440 0.047495 0.105942 84 -0.001058 -0.041250 0.064644 85 0.000388 -0.002695 0.072450 86 0.001353 0.077882 0.021789 87 -0.003236 0.001404 0.076538 88 -0.003727 0.077471 0.027291 89 0.000728 -0.005448 0.076593 90 -0.000614 0.077602 0.028140 91 -0.000806 -0.033236 -0.162803 92 -0.000346 -0.002833 -0.125665 93 0.002086 -0.034595 -0.168104 94 0.000944 -0.003837 -0.125206 95 -0.002211 -0.035028 -0.170376 96 -0.001137 0.001005 -0.124431 97 0.000498 0.032845 0.163483 98 0.001039 0.010903 0.181412 99 -0.000200 0.033490 0.163555 100 0.000153 0.011624 0.181626 101 0.000246 0.032439 0.164078 102 0.000444 0.010932 0.182054 103 0.001875 -0.014250 0.039884 104 0.002060 -0.025031 0.019779 105 -0.001078 -0.014310 0.038612 106 -0.000779 -0.024320 0.017419 107 -0.000389 -0.013104 0.039138 108 -0.000114 -0.023827 0.021113 109 -0.000176 -0.171005 -0.168237 110 0.000042 -0.164163 -0.182925 111 -0.000142 -0.169873 -0.168275 112 -0.000114 -0.163808 -0.182518 113 -0.000757 -0.169258 -0.169048 114 -0.000849 -0.164481 -0.182959 115 -0.000274 0.057366 -0.208859 116 -0.001052 0.079847 -0.204827 117 -0.000282 0.057097 -0.207997 118 -0.000809 0.078095 -0.205768 119 0.000252 0.054913 -0.209761 120 -0.000009 0.079378 -0.204378 121 -0.000086 0.070446 -0.342618 122 -0.000183 0.062455 -0.337550 123 -0.000035 0.071361 -0.337060 124 0.000253 0.063385 -0.334240 125 0.000023 0.069801 -0.350564 126 0.000129 0.061172 -0.348902 127 -0.000020 -0.029354 -0.205099 128 0.000022 -0.030809 -0.207207 129 0.000026 -0.030203 -0.210047 130 -0.000043 -0.031258 -0.209407 131 0.000008 -0.028244 -0.196807 132 -0.000045 -0.029189 -0.195599 133 0.168871 -0.181618 -0.019251 134 -0.196265 -0.180465 -0.006593 135 0.004564 0.081256 -0.006363 ---------------------------------------- Tot 0.013851 -1.251812 -0.877438 ---------------------------------------- Max 0.563672 Res 0.125452 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.563672 constrained Stress-tensor-Voigt (kbar): -18.73 -17.38 -10.57 0.00 -0.72 0.00 (Free)E + p*V (eV/cell) -118140.2401 Target enthalpy (eV/cell) -118191.7233 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.318 0.907 0.020 0.212 0.331 0.213 0.068 0.037 0.096 0.098 0.063 0.089 0.093 0.090 134 2.314 0.901 0.020 0.213 0.327 0.212 0.069 0.037 0.097 0.099 0.064 0.089 0.094 0.092 135 2.344 0.938 0.019 0.213 0.345 0.220 0.067 0.036 0.088 0.093 0.062 0.089 0.088 0.086 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.656 1.808 -0.012 1.771 1.696 1.594 -0.090 -0.075 -0.056 0.005 0.005 0.003 0.003 0.004 2 6.789 1.846 -0.031 1.668 1.903 1.670 -0.083 -0.144 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.772 1.853 -0.032 1.612 1.899 1.700 -0.066 -0.139 -0.084 0.006 0.006 0.004 0.007 0.007 4 6.767 1.833 -0.031 1.798 1.694 1.729 -0.114 -0.082 -0.089 0.008 0.008 0.006 0.004 0.006 5 6.771 1.856 -0.033 1.612 1.889 1.703 -0.064 -0.137 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.778 1.833 -0.032 1.802 1.704 1.731 -0.116 -0.084 -0.090 0.008 0.008 0.006 0.004 0.006 7 6.664 1.813 -0.016 1.773 1.698 1.606 -0.094 -0.077 -0.060 0.005 0.005 0.003 0.003 0.005 8 6.795 1.844 -0.031 1.675 1.909 1.668 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 9 6.667 1.815 -0.017 1.774 1.701 1.607 -0.095 -0.078 -0.061 0.005 0.005 0.003 0.003 0.005 10 6.795 1.845 -0.031 1.675 1.908 1.668 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 11 6.772 1.856 -0.033 1.612 1.890 1.703 -0.064 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 12 6.778 1.833 -0.032 1.803 1.704 1.730 -0.116 -0.084 -0.090 0.008 0.008 0.006 0.004 0.006 25 6.806 1.861 -0.045 1.804 1.699 1.759 -0.112 -0.094 -0.101 0.007 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.744 1.742 1.767 -0.098 -0.105 -0.104 0.006 0.007 0.006 0.008 0.006 27 6.803 1.861 -0.044 1.802 1.698 1.759 -0.110 -0.095 -0.102 0.007 0.007 0.006 0.007 0.006 28 6.800 1.858 -0.041 1.744 1.748 1.766 -0.098 -0.106 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.807 1.862 -0.045 1.804 1.700 1.760 -0.112 -0.094 -0.102 0.007 0.007 0.006 0.007 0.006 30 6.796 1.859 -0.041 1.744 1.742 1.767 -0.098 -0.105 -0.104 0.006 0.007 0.006 0.008 0.006 31 6.797 1.860 -0.041 1.741 1.771 1.736 -0.099 -0.109 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.822 1.863 -0.047 1.774 1.721 1.788 -0.108 -0.095 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.798 1.859 -0.041 1.736 1.775 1.738 -0.098 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.820 1.861 -0.046 1.777 1.714 1.789 -0.108 -0.093 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.798 1.859 -0.041 1.736 1.776 1.737 -0.098 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 36 6.818 1.861 -0.046 1.777 1.714 1.788 -0.108 -0.093 -0.109 0.007 0.007 0.006 0.007 0.007 49 6.830 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.767 1.756 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 51 6.831 1.854 -0.043 1.778 1.750 1.774 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.767 1.756 1.761 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.833 1.854 -0.043 1.779 1.752 1.774 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.767 1.755 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.819 1.856 -0.042 1.758 1.760 1.767 -0.102 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.836 1.855 -0.045 1.776 1.760 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.816 1.856 -0.042 1.756 1.758 1.766 -0.102 -0.107 -0.103 0.006 0.008 0.006 0.008 0.007 58 6.836 1.855 -0.045 1.777 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.819 1.856 -0.042 1.758 1.760 1.766 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.776 1.760 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.289 0.465 0.252 1.983 1.966 1.966 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.240 0.241 0.192 14 11.214 0.361 0.245 1.968 1.983 1.974 1.978 1.972 0.005 0.003 0.008 0.007 0.006 0.198 0.241 0.266 15 11.292 0.475 0.239 1.982 1.970 1.967 1.983 1.964 0.006 0.009 0.009 0.006 0.005 0.242 0.241 0.193 16 11.213 0.364 0.242 1.968 1.983 1.974 1.978 1.972 0.005 0.003 0.008 0.007 0.006 0.198 0.240 0.264 17 11.286 0.462 0.253 1.983 1.966 1.966 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.240 0.241 0.192 18 11.215 0.362 0.244 1.968 1.983 1.974 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.199 0.241 0.266 19 11.188 0.355 0.227 1.975 1.980 1.975 1.981 1.971 0.006 0.004 0.007 0.004 0.007 0.237 0.230 0.229 20 11.179 0.362 0.277 1.979 1.977 1.964 1.973 1.975 0.004 0.007 0.008 0.009 0.005 0.190 0.220 0.229 21 11.186 0.352 0.228 1.974 1.980 1.975 1.981 1.971 0.006 0.004 0.007 0.004 0.007 0.236 0.231 0.229 22 11.173 0.363 0.275 1.978 1.978 1.964 1.974 1.976 0.004 0.007 0.008 0.009 0.005 0.192 0.216 0.226 23 11.186 0.352 0.228 1.974 1.980 1.975 1.981 1.971 0.006 0.004 0.007 0.004 0.007 0.236 0.231 0.229 24 11.174 0.364 0.275 1.978 1.978 1.964 1.974 1.976 0.004 0.007 0.008 0.009 0.005 0.191 0.216 0.226 37 11.174 0.350 0.228 1.978 1.980 1.973 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.226 0.229 0.229 38 11.213 0.407 0.199 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.237 0.226 0.227 39 11.173 0.349 0.228 1.978 1.980 1.972 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.229 40 11.213 0.407 0.199 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.237 0.227 0.227 41 11.167 0.345 0.230 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.006 0.006 0.224 0.228 0.228 42 11.218 0.411 0.198 1.978 1.979 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.238 0.227 0.228 43 11.211 0.394 0.210 1.976 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.228 0.243 44 11.178 0.318 0.252 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.236 0.235 0.228 45 11.211 0.393 0.210 1.976 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.228 0.243 46 11.178 0.317 0.252 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.236 0.235 0.228 47 11.211 0.397 0.207 1.975 1.980 1.976 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.222 0.227 0.242 48 11.179 0.321 0.249 1.978 1.978 1.972 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.236 0.235 0.228 61 11.170 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 62 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 63 11.170 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 64 11.161 0.316 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.170 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 66 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 67 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.231 69 11.177 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 70 11.177 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 71 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 322 MB siesta: ============================== Begin CG move = 23 ============================== outcoor: Atomic coordinates (fractional): 0.48418967 0.44112022 0.38901261 2 1 O 0.48440981 0.91072238 0.37939121 2 2 O 0.98439158 0.16266596 0.37921181 2 3 O 0.98439836 0.64633147 0.38280557 2 4 O 0.65164020 0.16355201 0.37964128 2 5 O 0.65037485 0.64562175 0.38208586 2 6 O 0.81878275 0.44272536 0.38965869 2 7 O 0.81775240 0.91037207 0.37852378 2 8 O 0.15001681 0.44262282 0.38921971 2 9 O 0.15091425 0.91011261 0.37865999 2 10 O 0.31710275 0.16346254 0.37954588 2 11 O 0.31837023 0.64549596 0.38202788 2 12 O 0.65194217 0.31466694 0.36441457 3 13 Zn 0.65087313 0.83854389 0.36824973 3 14 Zn 0.98448887 0.31884743 0.36580475 3 15 Zn 0.98440472 0.83926726 0.36756906 3 16 Zn 0.31685737 0.31436463 0.36425026 3 17 Zn 0.31783678 0.83854409 0.36825826 3 18 Zn 0.48441511 0.07826232 0.36838913 3 19 Zn 0.48440194 0.61699829 0.35939364 3 20 Zn 0.15076114 0.07820971 0.36807336 3 21 Zn 0.15019307 0.60796371 0.36046660 3 22 Zn 0.81795411 0.07841393 0.36804357 3 23 Zn 0.81859547 0.60796691 0.36060776 3 24 Zn 0.65103923 0.33586202 0.32418245 2 25 O 0.65087067 0.82806657 0.32486925 2 26 O 0.98437185 0.33828516 0.32522406 2 27 O 0.98440988 0.82739990 0.32429505 2 28 O 0.31770974 0.33588131 0.32410760 2 29 O 0.31784505 0.82810453 0.32487825 2 30 O 0.48440851 0.08333023 0.32326752 2 31 O 0.48445614 0.58395416 0.32029216 2 32 O 0.15024861 0.08388267 0.32297931 2 33 O 0.15163428 0.58301119 0.32126774 2 34 O 0.81847596 0.08401937 0.32294848 2 35 O 0.81703906 0.58305391 0.32132145 2 36 O 0.81780417 0.41295752 0.30864432 3 37 Zn 0.81761057 0.91460582 0.30994234 3 38 Zn 0.15085951 0.41291441 0.30858271 3 39 Zn 0.15114444 0.91457717 0.30989057 3 40 Zn 0.48445393 0.41290722 0.30840643 3 41 Zn 0.48435099 0.91430990 0.30991650 3 42 Zn 0.65103021 0.16210766 0.30874377 3 43 Zn 0.65150339 0.67183908 0.30688053 3 44 Zn 0.31767306 0.16200034 0.30877386 3 45 Zn 0.31723347 0.67178968 0.30690548 3 46 Zn 0.98440324 0.16705204 0.30915091 3 47 Zn 0.98430578 0.67034991 0.30699790 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31834891 0.51051325 0.40266704 1 133 Al 0.64995324 0.51039539 0.40261431 1 134 Al 0.98497071 0.51218256 0.40401799 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.4203 D Electric field for dipole correction = 0.000000 0.000000 0.001498 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.7122 -118191.7671 -118191.7865 0.0261 -3.9105 Dipole moment in unit cell = 0.0000 0.0000 -5.7892 D Electric field for dipole correction = 0.000000 0.000000 0.001600 Ry/Bohr/e siesta: 2 -118191.7188 -118191.7049 -118191.7243 0.0194 -3.8406 Dipole moment in unit cell = 0.0000 0.0000 -5.5630 D Electric field for dipole correction = 0.000000 0.000000 0.001538 Ry/Bohr/e siesta: 3 -118191.7106 -118191.7428 -118191.7621 0.0154 -3.8833 Dipole moment in unit cell = 0.0000 0.0000 -5.5026 D Electric field for dipole correction = 0.000000 0.000000 0.001521 Ry/Bohr/e siesta: 4 -118191.7109 -118191.7237 -118191.7431 0.0065 -3.8936 Dipole moment in unit cell = 0.0000 0.0000 -5.4191 D Electric field for dipole correction = 0.000000 0.000000 0.001498 Ry/Bohr/e siesta: 5 -118191.7113 -118191.7148 -118191.7342 0.0021 -3.9086 Dipole moment in unit cell = 0.0000 0.0000 -5.4865 D Electric field for dipole correction = 0.000000 0.000000 0.001516 Ry/Bohr/e siesta: 6 -118191.7105 -118191.7106 -118191.7300 0.0006 -3.8982 Dipole moment in unit cell = 0.0000 0.0000 -5.4885 D Electric field for dipole correction = 0.000000 0.000000 0.001517 Ry/Bohr/e siesta: 7 -118191.7104 -118191.7105 -118191.7299 0.0006 -3.8979 Dipole moment in unit cell = 0.0000 0.0000 -5.4684 D Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e siesta: 8 -118191.7106 -118191.7103 -118191.7297 0.0002 -3.9009 Dipole moment in unit cell = 0.0000 0.0000 -5.4679 D Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e siesta: E_KS(eV) = -118191.7103 siesta: Atomic forces (eV/Ang): 1 0.011997 0.082490 -0.048175 2 -0.009839 -0.106237 0.029673 3 -0.000553 0.359567 0.027200 4 0.016493 0.034398 -0.028338 5 -0.058550 0.006286 0.112449 6 0.012411 0.084495 0.077215 7 -0.058171 0.015609 -0.061683 8 0.035161 -0.000216 0.054702 9 0.053794 -0.002046 -0.094405 10 -0.017475 0.025855 0.042806 11 0.058399 0.003372 0.124565 12 -0.026399 0.097583 0.070964 13 -0.131779 -0.020501 0.110665 14 -0.037137 0.033675 0.024049 15 0.001067 -0.210465 0.155634 16 -0.007426 -0.141542 0.181657 17 0.121358 -0.028365 0.096668 18 0.037141 0.035821 0.032648 19 0.006344 -0.030916 0.008549 20 -0.002574 -0.322120 0.020946 21 0.045051 -0.104400 -0.049643 22 -0.018970 -0.153964 0.068113 23 -0.051040 -0.108222 -0.049291 24 0.017063 -0.165175 0.040496 25 -0.020000 -0.020006 -0.018602 26 -0.022534 0.010496 -0.041727 27 0.001512 -0.033904 -0.060134 28 0.001213 0.078055 0.039078 29 0.018362 -0.015421 -0.039650 30 0.019747 0.006297 -0.039422 31 -0.000160 -0.026193 0.085909 32 -0.006689 -0.016206 0.096813 33 0.039577 -0.006571 0.073596 34 -0.043787 0.011224 -0.158462 35 -0.042147 -0.007779 0.074774 36 0.043192 0.018816 -0.112256 37 0.021768 0.013009 0.016047 38 0.025541 0.010892 0.067682 39 -0.009810 0.012141 0.021278 40 -0.025392 0.004417 0.071710 41 -0.003638 -0.009587 0.072974 42 0.002905 -0.017054 0.079116 43 0.006629 -0.018251 0.058736 44 0.039486 -0.069756 -0.011265 45 -0.002189 -0.007031 0.012748 46 -0.028761 -0.057911 0.005746 47 0.000140 -0.171334 0.023786 48 0.006297 0.033953 0.065615 49 0.010471 0.030743 0.358071 50 -0.021247 -0.142740 0.490717 51 -0.013202 0.028320 0.337112 52 0.020184 -0.137085 0.483132 53 0.002929 0.019712 0.222679 54 0.002184 -0.134684 0.515946 55 -0.014816 0.188092 0.546954 56 0.020035 -0.048837 0.019347 57 -0.002787 0.240192 0.540399 58 -0.004405 -0.092796 -0.040239 59 0.010964 0.185557 0.545981 60 -0.018800 -0.051487 -0.018356 61 0.005121 0.003392 0.057479 62 -0.009358 0.029550 -0.187550 63 0.003856 0.014446 0.018681 64 -0.000716 0.034151 -0.170050 65 -0.000349 0.002963 0.055472 66 0.017166 0.035008 -0.185539 67 0.000319 -0.222361 -0.300907 68 -0.013218 0.175255 -0.227847 69 0.001826 -0.233011 -0.317330 70 -0.000225 0.188938 -0.199465 71 0.001480 -0.220314 -0.301638 72 0.016239 0.187387 -0.229654 73 0.000577 0.011164 -0.010964 74 -0.001290 -0.005686 0.106574 75 0.001971 0.010107 -0.003681 76 0.004463 -0.004904 0.111593 77 0.001939 0.010314 -0.011664 78 0.001716 -0.008165 0.101562 79 0.000187 0.048994 0.104111 80 0.002664 -0.039138 0.058373 81 0.000369 0.051318 0.094801 82 0.000085 -0.040677 0.057708 83 0.002123 0.047664 0.106383 84 -0.001257 -0.041631 0.064401 85 0.000420 -0.002631 0.072771 86 0.001425 0.078156 0.022215 87 -0.003429 0.001210 0.076653 88 -0.004133 0.077831 0.027254 89 0.000889 -0.005690 0.076636 90 -0.000283 0.077947 0.027980 91 -0.001132 -0.033235 -0.162675 92 -0.000449 -0.002910 -0.125382 93 0.002468 -0.034640 -0.168072 94 0.001098 -0.003920 -0.124948 95 -0.002270 -0.035229 -0.170788 96 -0.001185 0.000865 -0.124314 97 0.000554 0.032895 0.163562 98 0.001152 0.010873 0.181471 99 -0.000221 0.033484 0.163474 100 0.000144 0.011602 0.181590 101 0.000219 0.032508 0.164187 102 0.000343 0.010911 0.182129 103 0.001777 -0.014257 0.039886 104 0.002003 -0.025037 0.019743 105 -0.001054 -0.014314 0.038783 106 -0.000766 -0.024314 0.017431 107 -0.000313 -0.013132 0.039111 108 -0.000098 -0.023825 0.021063 109 -0.000185 -0.171080 -0.168363 110 0.000029 -0.164164 -0.183097 111 -0.000193 -0.169955 -0.168356 112 -0.000156 -0.163863 -0.182596 113 -0.000692 -0.169334 -0.169130 114 -0.000797 -0.164530 -0.183048 115 -0.000263 0.057375 -0.208841 116 -0.001040 0.079945 -0.204845 117 -0.000229 0.057113 -0.208094 118 -0.000779 0.078215 -0.205821 119 0.000186 0.054928 -0.209841 120 -0.000051 0.079494 -0.204417 121 -0.000084 0.070486 -0.342514 122 -0.000168 0.062462 -0.337471 123 -0.000061 0.071394 -0.336987 124 0.000238 0.063377 -0.334139 125 0.000039 0.069825 -0.350490 126 0.000142 0.061173 -0.348810 127 -0.000020 -0.029370 -0.205234 128 0.000022 -0.030836 -0.207338 129 0.000026 -0.030220 -0.210182 130 -0.000043 -0.031287 -0.209538 131 0.000008 -0.028261 -0.196942 132 -0.000044 -0.029218 -0.195730 133 0.090315 -0.113962 -0.031225 134 -0.109957 -0.113747 -0.023274 135 -0.000570 0.072956 -0.022000 ---------------------------------------- Tot 0.017660 -1.168904 -0.884417 ---------------------------------------- Max 0.546954 Res 0.120036 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.359567 constrained Stress-tensor-Voigt (kbar): -18.81 -17.49 -10.58 0.00 -0.70 0.01 (Free)E + p*V (eV/cell) -118140.0310 Target enthalpy (eV/cell) -118191.7297 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.322 0.910 0.020 0.213 0.331 0.213 0.069 0.037 0.096 0.098 0.063 0.089 0.093 0.090 134 2.318 0.904 0.020 0.213 0.327 0.212 0.069 0.037 0.097 0.098 0.064 0.090 0.094 0.092 135 2.342 0.937 0.019 0.213 0.345 0.221 0.067 0.036 0.087 0.093 0.062 0.089 0.087 0.086 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.659 1.808 -0.013 1.772 1.697 1.596 -0.090 -0.075 -0.057 0.005 0.005 0.003 0.003 0.004 2 6.790 1.846 -0.031 1.668 1.904 1.670 -0.083 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.773 1.852 -0.032 1.612 1.899 1.702 -0.065 -0.139 -0.085 0.006 0.006 0.004 0.007 0.007 4 6.768 1.833 -0.031 1.800 1.693 1.728 -0.115 -0.082 -0.089 0.008 0.008 0.006 0.004 0.006 5 6.771 1.856 -0.033 1.611 1.890 1.703 -0.064 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.776 1.833 -0.032 1.800 1.703 1.730 -0.116 -0.084 -0.090 0.008 0.008 0.006 0.004 0.006 7 6.664 1.813 -0.016 1.773 1.698 1.605 -0.094 -0.077 -0.060 0.005 0.005 0.003 0.003 0.005 8 6.796 1.844 -0.031 1.674 1.910 1.668 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 9 6.667 1.815 -0.017 1.774 1.701 1.607 -0.095 -0.078 -0.061 0.005 0.005 0.003 0.003 0.005 10 6.795 1.844 -0.031 1.675 1.908 1.668 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 11 6.772 1.856 -0.033 1.612 1.890 1.703 -0.064 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 12 6.776 1.833 -0.032 1.800 1.703 1.730 -0.116 -0.084 -0.090 0.008 0.008 0.006 0.004 0.006 25 6.806 1.861 -0.045 1.804 1.699 1.759 -0.112 -0.094 -0.101 0.007 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.745 1.742 1.766 -0.099 -0.105 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.804 1.861 -0.044 1.802 1.699 1.759 -0.111 -0.095 -0.102 0.007 0.007 0.006 0.007 0.006 28 6.801 1.858 -0.042 1.744 1.748 1.767 -0.098 -0.106 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.807 1.861 -0.045 1.804 1.700 1.760 -0.112 -0.094 -0.102 0.007 0.007 0.006 0.007 0.007 30 6.797 1.859 -0.041 1.744 1.742 1.766 -0.099 -0.105 -0.104 0.006 0.007 0.006 0.008 0.006 31 6.798 1.860 -0.041 1.740 1.773 1.736 -0.099 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.822 1.863 -0.047 1.774 1.721 1.788 -0.108 -0.095 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.798 1.859 -0.041 1.736 1.776 1.738 -0.098 -0.110 -0.094 0.006 0.007 0.005 0.007 0.006 34 6.820 1.861 -0.046 1.777 1.715 1.788 -0.108 -0.093 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.798 1.859 -0.041 1.736 1.777 1.738 -0.098 -0.110 -0.094 0.006 0.007 0.005 0.007 0.006 36 6.819 1.861 -0.046 1.777 1.715 1.788 -0.108 -0.093 -0.109 0.007 0.007 0.006 0.007 0.007 49 6.830 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.767 1.756 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 51 6.830 1.854 -0.043 1.778 1.750 1.774 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.767 1.756 1.761 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.833 1.854 -0.043 1.779 1.752 1.775 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.767 1.755 1.762 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.819 1.856 -0.042 1.758 1.760 1.767 -0.102 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.836 1.855 -0.045 1.776 1.760 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.042 1.756 1.758 1.766 -0.102 -0.107 -0.103 0.006 0.008 0.006 0.008 0.007 58 6.835 1.855 -0.044 1.777 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.819 1.856 -0.042 1.758 1.760 1.767 -0.102 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.776 1.760 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.289 0.465 0.252 1.983 1.966 1.966 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.240 0.242 0.192 14 11.213 0.361 0.244 1.968 1.984 1.974 1.978 1.972 0.005 0.003 0.008 0.007 0.006 0.198 0.240 0.265 15 11.289 0.468 0.242 1.982 1.969 1.967 1.983 1.964 0.006 0.009 0.009 0.006 0.005 0.242 0.241 0.194 16 11.211 0.362 0.244 1.968 1.983 1.974 1.977 1.972 0.005 0.003 0.008 0.007 0.006 0.198 0.240 0.264 17 11.286 0.462 0.253 1.983 1.966 1.966 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.240 0.241 0.192 18 11.213 0.362 0.244 1.968 1.984 1.974 1.978 1.972 0.005 0.003 0.008 0.007 0.006 0.199 0.240 0.265 19 11.188 0.355 0.227 1.975 1.980 1.975 1.981 1.971 0.006 0.004 0.007 0.004 0.007 0.237 0.230 0.229 20 11.179 0.362 0.278 1.979 1.977 1.964 1.973 1.975 0.004 0.007 0.008 0.009 0.005 0.189 0.220 0.229 21 11.186 0.352 0.228 1.974 1.980 1.975 1.981 1.971 0.006 0.004 0.007 0.004 0.007 0.236 0.231 0.229 22 11.173 0.363 0.275 1.978 1.978 1.964 1.974 1.976 0.004 0.007 0.008 0.009 0.005 0.192 0.216 0.226 23 11.186 0.351 0.228 1.974 1.980 1.975 1.981 1.971 0.006 0.004 0.007 0.004 0.007 0.236 0.231 0.229 24 11.174 0.365 0.274 1.978 1.978 1.964 1.974 1.976 0.004 0.007 0.008 0.009 0.005 0.192 0.216 0.226 37 11.173 0.348 0.229 1.978 1.980 1.973 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.226 0.229 0.229 38 11.212 0.406 0.199 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.227 39 11.172 0.347 0.229 1.978 1.980 1.973 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.226 0.229 0.229 40 11.212 0.405 0.199 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.227 41 11.166 0.343 0.230 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.006 0.006 0.224 0.229 0.228 42 11.217 0.409 0.198 1.978 1.979 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.238 0.227 0.228 43 11.211 0.393 0.211 1.976 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.228 0.243 44 11.179 0.319 0.251 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.228 45 11.211 0.392 0.211 1.976 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.228 0.243 46 11.178 0.318 0.252 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.228 47 11.211 0.397 0.207 1.975 1.980 1.976 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.222 0.227 0.242 48 11.179 0.322 0.249 1.978 1.978 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.236 0.235 0.228 61 11.170 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 62 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 63 11.170 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 64 11.161 0.316 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.170 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 66 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 67 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.231 69 11.177 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 70 11.177 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 71 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 cgvc: Finished line minimization 9. Mean atomic displacement = 0.0145 * Maximum dynamic memory allocated = 323 MB siesta: ============================== Begin CG move = 24 ============================== outcoor: Atomic coordinates (fractional): 0.48421330 0.44173657 0.38888365 2 1 O 0.48430839 0.90984817 0.37960747 2 2 O 0.98430485 0.16377919 0.37940121 2 3 O 0.98451286 0.64724700 0.38281015 2 4 O 0.65105596 0.16362116 0.37996823 2 5 O 0.65059962 0.64589977 0.38226297 2 6 O 0.81779419 0.44302943 0.38960984 2 7 O 0.81770989 0.90964413 0.37888659 2 8 O 0.15095038 0.44281971 0.38909708 2 9 O 0.15109454 0.90980502 0.37898175 2 10 O 0.31777132 0.16351586 0.37989171 2 11 O 0.31807654 0.64583378 0.38220145 2 12 O 0.65023215 0.31419073 0.36463842 3 13 Zn 0.65066123 0.83876975 0.36832267 3 14 Zn 0.98442875 0.31784975 0.36597500 3 15 Zn 0.98440638 0.83691153 0.36817990 3 16 Zn 0.31852659 0.31379580 0.36443900 3 17 Zn 0.31801686 0.83879473 0.36834301 3 18 Zn 0.48446730 0.07822253 0.36854064 3 19 Zn 0.48441341 0.61552373 0.35945534 3 20 Zn 0.15132376 0.07739216 0.36817080 3 21 Zn 0.15010674 0.60743782 0.36053697 3 22 Zn 0.81733179 0.07757990 0.36816211 3 23 Zn 0.81869952 0.60734935 0.36066680 3 24 Zn 0.65076501 0.33552639 0.32418857 2 25 O 0.65061257 0.82775785 0.32481608 2 26 O 0.98437208 0.33769694 0.32504300 2 27 O 0.98442373 0.82808174 0.32441354 2 28 O 0.31797491 0.33560111 0.32408758 2 29 O 0.31807265 0.82779405 0.32483025 2 30 O 0.48439258 0.08322410 0.32361420 2 31 O 0.48441037 0.58428716 0.32045773 2 32 O 0.15063378 0.08386990 0.32326666 2 33 O 0.15095716 0.58343857 0.32104226 2 34 O 0.81807622 0.08401158 0.32323522 2 35 O 0.81772281 0.58352562 0.32114259 2 36 O 0.81775951 0.41319131 0.30862540 3 37 Zn 0.81775704 0.91492084 0.31003375 3 38 Zn 0.15099689 0.41312734 0.30856878 3 39 Zn 0.15100014 0.91483775 0.30998924 3 40 Zn 0.48443625 0.41288119 0.30857876 3 41 Zn 0.48436807 0.91454039 0.31004971 3 42 Zn 0.65104009 0.16189209 0.30886624 3 43 Zn 0.65173303 0.67130404 0.30682335 3 44 Zn 0.31768000 0.16182898 0.30881917 3 45 Zn 0.31706688 0.67129513 0.30686800 3 46 Zn 0.98440737 0.16548957 0.30916747 3 47 Zn 0.98431991 0.67154955 0.30699583 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31814407 0.51031309 0.40263080 1 133 Al 0.65008739 0.51021576 0.40258442 1 134 Al 0.98495114 0.51268592 0.40389810 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 25 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 -5.4065 D Electric field for dipole correction = 0.000000 0.000000 0.001494 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.7485 -118191.5438 -118191.5631 0.0298 -3.9252 Dipole moment in unit cell = 0.0000 0.0000 -5.4255 D Electric field for dipole correction = 0.000000 0.000000 0.001500 Ry/Bohr/e siesta: 2 -118191.7923 -118191.7226 -118191.7419 0.0865 -3.9234 Dipole moment in unit cell = 0.0000 0.0000 -5.4150 D Electric field for dipole correction = 0.000000 0.000000 0.001497 Ry/Bohr/e siesta: 3 -118191.7419 -118191.6149 -118191.6343 0.0176 -3.9248 Dipole moment in unit cell = 0.0000 0.0000 -5.4302 D Electric field for dipole correction = 0.000000 0.000000 0.001501 Ry/Bohr/e siesta: 4 -118191.7416 -118191.6404 -118191.6598 0.0140 -3.9212 Dipole moment in unit cell = 0.0000 0.0000 -5.4838 D Electric field for dipole correction = 0.000000 0.000000 0.001516 Ry/Bohr/e siesta: 5 -118191.7409 -118191.7105 -118191.7298 0.0060 -3.9073 Dipole moment in unit cell = 0.0000 0.0000 -5.3931 D Electric field for dipole correction = 0.000000 0.000000 0.001491 Ry/Bohr/e siesta: 6 -118191.7402 -118191.7314 -118191.7507 0.0034 -3.9214 Dipole moment in unit cell = 0.0000 0.0000 -5.3955 D Electric field for dipole correction = 0.000000 0.000000 0.001491 Ry/Bohr/e siesta: 7 -118191.7401 -118191.7324 -118191.7518 0.0023 -3.9209 Dipole moment in unit cell = 0.0000 0.0000 -5.4233 D Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e siesta: 8 -118191.7397 -118191.7381 -118191.7574 0.0006 -3.9182 Dipole moment in unit cell = 0.0000 0.0000 -5.4216 D Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e siesta: 9 -118191.7397 -118191.7381 -118191.7575 0.0006 -3.9185 Dipole moment in unit cell = 0.0000 0.0000 -5.4299 D Electric field for dipole correction = 0.000000 0.000000 0.001501 Ry/Bohr/e siesta: 10 -118191.7396 -118191.7386 -118191.7580 0.0004 -3.9176 Dipole moment in unit cell = 0.0000 0.0000 -5.4226 D Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e siesta: E_KS(eV) = -118191.7391 siesta: Atomic forces (eV/Ang): 1 0.009338 0.019048 -0.055987 2 0.019299 0.067537 0.046663 3 0.007572 -0.126907 0.083052 4 -0.004253 -0.018284 -0.025889 5 0.043321 -0.072455 0.114990 6 -0.010680 0.047407 0.011161 7 0.080236 0.028153 -0.072391 8 0.085999 0.040600 0.013929 9 -0.072099 0.017244 -0.096452 10 -0.110118 0.002468 0.015881 11 -0.052494 -0.069825 0.126477 12 0.011104 0.052801 0.009779 13 0.047981 -0.020156 0.048820 14 0.029978 -0.046767 -0.015991 15 0.006830 0.173450 -0.192861 16 0.022228 0.254018 -0.015476 17 -0.060592 -0.037051 0.019487 18 -0.044407 -0.056989 -0.012613 19 -0.009247 -0.161022 0.081704 20 -0.008078 -0.071168 0.147377 21 -0.079081 0.106340 0.017520 22 0.082075 -0.122269 -0.107454 23 0.088329 0.065367 0.017746 24 -0.078395 -0.100692 -0.095440 25 0.032019 -0.011018 0.089310 26 0.030822 0.038109 -0.007938 27 0.002491 -0.039157 0.081967 28 -0.002765 0.082287 0.135734 29 -0.028493 -0.022405 0.079295 30 -0.027251 0.039152 -0.004169 31 -0.006258 -0.000503 0.027963 32 0.003767 -0.088674 -0.012745 33 0.020488 -0.020131 0.067831 34 0.003142 0.000816 0.053219 35 -0.010637 -0.030421 0.082181 36 -0.002970 -0.003323 0.058125 37 0.036993 -0.073898 0.048620 38 -0.028391 -0.034421 0.067404 39 -0.057866 -0.060021 0.043996 40 0.030016 -0.027154 0.071067 41 -0.002211 0.030026 -0.016056 42 -0.002186 -0.053980 0.053158 43 -0.032150 0.032696 -0.008079 44 -0.003665 0.053745 0.023249 45 0.030045 0.025207 0.007809 46 -0.000340 0.058454 0.028313 47 -0.000655 -0.205482 0.032929 48 -0.000191 -0.101447 0.030461 49 0.002467 0.030114 0.340446 50 -0.015894 -0.129087 0.527310 51 -0.005472 0.024437 0.317057 52 0.014931 -0.122185 0.520782 53 0.003179 0.025082 0.290986 54 0.002055 -0.120063 0.551304 55 -0.013608 0.173039 0.597827 56 0.015353 -0.052862 -0.004154 57 -0.002158 0.211539 0.568683 58 -0.006264 -0.079932 -0.057411 59 0.008994 0.171411 0.583420 60 -0.012430 -0.054486 -0.037534 61 -0.001432 0.001042 0.044221 62 -0.001357 0.027263 -0.184717 63 0.008079 0.005109 0.012854 64 -0.002893 0.025396 -0.173240 65 0.002009 -0.002350 0.040585 66 0.011437 0.032758 -0.179712 67 0.004078 -0.209137 -0.293536 68 -0.007264 0.176468 -0.216182 69 0.002798 -0.222551 -0.302748 70 0.000301 0.184045 -0.202607 71 -0.003128 -0.212347 -0.292141 72 0.009729 0.190924 -0.219010 73 0.001067 0.012060 -0.009541 74 -0.001505 -0.005438 0.104824 75 0.001385 0.011670 -0.003755 76 0.004797 -0.003784 0.109070 77 0.002044 0.011690 -0.009305 78 0.001645 -0.008018 0.099040 79 -0.000197 0.046297 0.103155 80 0.001844 -0.038568 0.058048 81 0.000306 0.048409 0.096453 82 -0.000012 -0.038615 0.056484 83 0.002618 0.045729 0.104695 84 -0.000370 -0.041485 0.064825 85 0.000136 -0.002237 0.071021 86 0.001651 0.077451 0.023676 87 -0.002590 0.002238 0.075184 88 -0.004150 0.076657 0.027892 89 0.000338 -0.004570 0.076235 90 -0.000486 0.076654 0.028059 91 -0.000313 -0.031936 -0.161801 92 -0.000697 -0.004325 -0.125514 93 0.001423 -0.033708 -0.167354 94 0.001556 -0.004908 -0.125126 95 -0.002047 -0.034544 -0.169285 96 -0.001398 0.000500 -0.123588 97 0.000365 0.032637 0.163594 98 0.001115 0.011111 0.180840 99 -0.000176 0.033353 0.163943 100 0.000099 0.011793 0.180967 101 0.000304 0.032223 0.164140 102 0.000406 0.011170 0.181622 103 0.001948 -0.014557 0.039776 104 0.001960 -0.024774 0.019862 105 -0.001089 -0.014565 0.038382 106 -0.000725 -0.024177 0.017640 107 -0.000442 -0.013479 0.039035 108 -0.000080 -0.023497 0.021224 109 -0.000153 -0.170984 -0.168433 110 0.000003 -0.164102 -0.182773 111 -0.000051 -0.169948 -0.168619 112 -0.000139 -0.163662 -0.182261 113 -0.000872 -0.169324 -0.169328 114 -0.000788 -0.164347 -0.182765 115 -0.000270 0.057662 -0.208966 116 -0.001045 0.079534 -0.204758 117 -0.000333 0.057308 -0.207954 118 -0.000782 0.077824 -0.205830 119 0.000292 0.055153 -0.209756 120 -0.000035 0.079072 -0.204376 121 -0.000075 0.070468 -0.342057 122 -0.000164 0.062669 -0.337101 123 -0.000007 0.071382 -0.336490 124 0.000243 0.063577 -0.333772 125 -0.000012 0.069800 -0.349980 126 0.000124 0.061384 -0.348449 127 -0.000021 -0.029460 -0.205759 128 0.000024 -0.030885 -0.207878 129 0.000033 -0.030307 -0.210703 130 -0.000044 -0.031335 -0.210079 131 0.000002 -0.028349 -0.197465 132 -0.000045 -0.029265 -0.196269 133 0.106168 -0.049840 -0.003036 134 -0.133547 -0.047628 0.006724 135 0.011085 -0.000404 0.054166 ---------------------------------------- Tot -0.007570 -0.666627 -0.769387 ---------------------------------------- Max 0.597827 Res 0.119804 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.254018 constrained Stress-tensor-Voigt (kbar): -18.63 -17.56 -9.98 0.02 -0.60 -0.00 (Free)E + p*V (eV/cell) -118140.8284 Target enthalpy (eV/cell) -118191.7585 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.318 0.905 0.020 0.213 0.331 0.213 0.069 0.037 0.096 0.098 0.064 0.089 0.093 0.090 134 2.313 0.897 0.020 0.213 0.326 0.212 0.070 0.038 0.097 0.099 0.064 0.090 0.094 0.092 135 2.349 0.948 0.019 0.211 0.344 0.221 0.066 0.036 0.087 0.093 0.062 0.089 0.087 0.086 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.662 1.810 -0.014 1.773 1.699 1.601 -0.091 -0.076 -0.058 0.005 0.005 0.003 0.003 0.004 2 6.790 1.846 -0.031 1.672 1.902 1.668 -0.084 -0.144 -0.069 0.007 0.006 0.004 0.007 0.006 3 6.772 1.853 -0.032 1.608 1.898 1.704 -0.063 -0.139 -0.087 0.005 0.006 0.004 0.006 0.007 4 6.771 1.834 -0.032 1.796 1.697 1.732 -0.115 -0.083 -0.090 0.008 0.008 0.006 0.004 0.006 5 6.770 1.857 -0.033 1.610 1.888 1.705 -0.063 -0.137 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.773 1.832 -0.031 1.799 1.701 1.730 -0.115 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 7 6.664 1.813 -0.016 1.773 1.698 1.605 -0.094 -0.077 -0.060 0.005 0.005 0.003 0.003 0.005 8 6.795 1.844 -0.031 1.674 1.908 1.669 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 9 6.667 1.815 -0.017 1.774 1.701 1.606 -0.095 -0.078 -0.061 0.005 0.005 0.003 0.003 0.005 10 6.795 1.845 -0.031 1.673 1.907 1.669 -0.083 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 11 6.770 1.857 -0.033 1.611 1.888 1.704 -0.063 -0.137 -0.086 0.005 0.006 0.005 0.007 0.007 12 6.773 1.832 -0.031 1.799 1.701 1.730 -0.115 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 25 6.804 1.861 -0.044 1.802 1.699 1.759 -0.111 -0.094 -0.101 0.007 0.007 0.006 0.007 0.006 26 6.796 1.859 -0.041 1.744 1.742 1.766 -0.098 -0.105 -0.104 0.006 0.007 0.006 0.008 0.006 27 6.799 1.861 -0.043 1.800 1.698 1.757 -0.110 -0.095 -0.101 0.006 0.007 0.006 0.007 0.006 28 6.799 1.858 -0.041 1.743 1.748 1.764 -0.097 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 29 6.805 1.861 -0.045 1.802 1.700 1.760 -0.112 -0.094 -0.101 0.007 0.007 0.006 0.007 0.007 30 6.796 1.859 -0.041 1.744 1.743 1.766 -0.098 -0.105 -0.104 0.006 0.007 0.006 0.008 0.006 31 6.797 1.860 -0.041 1.742 1.769 1.737 -0.099 -0.109 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.823 1.862 -0.047 1.776 1.719 1.789 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.799 1.860 -0.041 1.739 1.774 1.738 -0.099 -0.110 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.819 1.861 -0.046 1.777 1.715 1.788 -0.108 -0.094 -0.109 0.007 0.007 0.006 0.007 0.007 35 6.799 1.860 -0.041 1.740 1.774 1.738 -0.099 -0.110 -0.095 0.006 0.007 0.006 0.007 0.006 36 6.818 1.861 -0.046 1.777 1.714 1.788 -0.108 -0.093 -0.109 0.007 0.007 0.006 0.007 0.007 49 6.830 1.854 -0.043 1.777 1.750 1.774 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.818 1.855 -0.042 1.766 1.756 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 51 6.831 1.854 -0.043 1.778 1.750 1.774 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.766 1.756 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.832 1.854 -0.043 1.778 1.752 1.774 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.766 1.756 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 55 6.818 1.856 -0.042 1.758 1.759 1.766 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.836 1.855 -0.045 1.776 1.760 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.042 1.757 1.758 1.766 -0.102 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.836 1.855 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.818 1.856 -0.042 1.758 1.759 1.766 -0.102 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.836 1.855 -0.045 1.776 1.760 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.291 0.466 0.253 1.982 1.966 1.967 1.983 1.963 0.006 0.009 0.010 0.007 0.005 0.240 0.242 0.193 14 11.214 0.362 0.244 1.968 1.984 1.975 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.198 0.241 0.265 15 11.289 0.468 0.243 1.982 1.969 1.968 1.983 1.963 0.007 0.009 0.010 0.006 0.005 0.241 0.243 0.194 16 11.212 0.365 0.239 1.968 1.983 1.975 1.978 1.973 0.005 0.003 0.008 0.007 0.006 0.199 0.240 0.264 17 11.288 0.463 0.253 1.982 1.966 1.967 1.983 1.963 0.006 0.009 0.010 0.006 0.005 0.240 0.242 0.193 18 11.213 0.362 0.244 1.968 1.983 1.975 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.199 0.241 0.265 19 11.190 0.354 0.227 1.975 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.006 0.237 0.230 0.229 20 11.178 0.363 0.276 1.979 1.978 1.964 1.973 1.976 0.004 0.007 0.008 0.009 0.005 0.190 0.219 0.228 21 11.188 0.356 0.225 1.975 1.980 1.975 1.981 1.972 0.006 0.005 0.007 0.004 0.006 0.237 0.230 0.228 22 11.175 0.366 0.273 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.192 0.216 0.225 23 11.188 0.356 0.225 1.975 1.980 1.975 1.981 1.972 0.006 0.005 0.007 0.004 0.007 0.237 0.230 0.228 24 11.176 0.368 0.273 1.978 1.978 1.964 1.974 1.977 0.004 0.007 0.008 0.008 0.005 0.192 0.216 0.225 37 11.174 0.352 0.227 1.977 1.980 1.973 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.229 38 11.214 0.408 0.198 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.227 39 11.172 0.350 0.228 1.977 1.980 1.972 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.229 40 11.214 0.408 0.198 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.237 0.227 0.228 41 11.168 0.345 0.229 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.224 0.229 0.229 42 11.218 0.410 0.198 1.977 1.979 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.238 0.227 0.229 43 11.211 0.394 0.210 1.976 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.228 0.242 44 11.177 0.318 0.251 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.228 45 11.211 0.394 0.210 1.976 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.228 0.242 46 11.177 0.317 0.252 1.978 1.978 1.972 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.228 47 11.211 0.399 0.206 1.975 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.222 0.227 0.241 48 11.177 0.318 0.251 1.978 1.978 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.236 0.235 0.227 61 11.170 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 62 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.231 63 11.171 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 64 11.161 0.316 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.170 0.332 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 66 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 67 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.231 69 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 71 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 324 MB siesta: ============================== Begin CG move = 25 ============================== outcoor: Atomic coordinates (fractional): 0.48421105 0.44167779 0.38889595 2 1 O 0.48431806 0.90993153 0.37958685 2 2 O 0.98431312 0.16367304 0.37938315 2 3 O 0.98450194 0.64715970 0.38280971 2 4 O 0.65111168 0.16361457 0.37993705 2 5 O 0.65057819 0.64587326 0.38224608 2 6 O 0.81788846 0.44300044 0.38961450 2 7 O 0.81771394 0.90971354 0.37885199 2 8 O 0.15086136 0.44280093 0.38910878 2 9 O 0.15107735 0.90983435 0.37895107 2 10 O 0.31770756 0.16351078 0.37985873 2 11 O 0.31810454 0.64580157 0.38218490 2 12 O 0.65039522 0.31423614 0.36461708 3 13 Zn 0.65068143 0.83874821 0.36831571 3 14 Zn 0.98443448 0.31794489 0.36595876 3 15 Zn 0.98440622 0.83713617 0.36812165 3 16 Zn 0.31836742 0.31385004 0.36442100 3 17 Zn 0.31799969 0.83877083 0.36833493 3 18 Zn 0.48446232 0.07822632 0.36852619 3 19 Zn 0.48441232 0.61566433 0.35944946 3 20 Zn 0.15127011 0.07747012 0.36816151 3 21 Zn 0.15011498 0.60748797 0.36053026 3 22 Zn 0.81739113 0.07765943 0.36815081 3 23 Zn 0.81868960 0.60740824 0.36066117 3 24 Zn 0.65079116 0.33555840 0.32418798 2 25 O 0.65063718 0.82778728 0.32482115 2 26 O 0.98437206 0.33775303 0.32506027 2 27 O 0.98442241 0.82801672 0.32440224 2 28 O 0.31794962 0.33562783 0.32408948 2 29 O 0.31805095 0.82782366 0.32483483 2 30 O 0.48439410 0.08323422 0.32358114 2 31 O 0.48441473 0.58425540 0.32044194 2 32 O 0.15059705 0.08387112 0.32323926 2 33 O 0.15102173 0.58339782 0.32106376 2 34 O 0.81811434 0.08401232 0.32320788 2 35 O 0.81765761 0.58348064 0.32115965 2 36 O 0.81776377 0.41316902 0.30862720 3 37 Zn 0.81774308 0.91489080 0.31002503 3 38 Zn 0.15098379 0.41310704 0.30857011 3 39 Zn 0.15101390 0.91481290 0.30997983 3 40 Zn 0.48443794 0.41288367 0.30856232 3 41 Zn 0.48436644 0.91451842 0.31003701 3 42 Zn 0.65103915 0.16191265 0.30885456 3 43 Zn 0.65171113 0.67135506 0.30682880 3 44 Zn 0.31767934 0.16184532 0.30881485 3 45 Zn 0.31708277 0.67134229 0.30687157 3 46 Zn 0.98440698 0.16563856 0.30916589 3 47 Zn 0.98431856 0.67143516 0.30699602 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31816360 0.51033217 0.40263426 1 133 Al 0.65007460 0.51023289 0.40258727 1 134 Al 0.98495301 0.51263792 0.40390953 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.4248 D Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.7401 -118191.7571 -118191.7765 0.0376 -3.9171 Dipole moment in unit cell = 0.0000 0.0000 -5.4517 D Electric field for dipole correction = 0.000000 0.000000 0.001507 Ry/Bohr/e siesta: 2 -118191.7402 -118191.7396 -118191.7589 0.0074 -3.9121 Dipole moment in unit cell = 0.0000 0.0000 -5.4489 D Electric field for dipole correction = 0.000000 0.000000 0.001506 Ry/Bohr/e siesta: 3 -118191.7402 -118191.7405 -118191.7599 0.0065 -3.9126 Dipole moment in unit cell = 0.0000 0.0000 -5.4210 D Electric field for dipole correction = 0.000000 0.000000 0.001498 Ry/Bohr/e siesta: 4 -118191.7400 -118191.7399 -118191.7593 0.0005 -3.9182 Dipole moment in unit cell = 0.0000 0.0000 -5.4236 D Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e siesta: 5 -118191.7401 -118191.7400 -118191.7594 0.0004 -3.9178 Dipole moment in unit cell = 0.0000 0.0000 -5.4311 D Electric field for dipole correction = 0.000000 0.000000 0.001501 Ry/Bohr/e siesta: E_KS(eV) = -118191.7399 siesta: Atomic forces (eV/Ang): 1 0.008259 0.025326 -0.054505 2 0.016641 0.052338 0.044880 3 0.006796 -0.082917 0.077108 4 -0.002598 -0.015218 -0.026255 5 0.034151 -0.066208 0.115732 6 -0.008487 0.049779 0.016753 7 0.068780 0.026013 -0.071148 8 0.081376 0.036376 0.016094 9 -0.062705 0.016108 -0.095877 10 -0.101514 0.004145 0.017466 11 -0.042691 -0.063629 0.127446 12 0.007944 0.055640 0.014314 13 0.031682 -0.019209 0.050535 14 0.023752 -0.040553 -0.012852 15 0.006062 0.137324 -0.161338 16 0.019405 0.223661 -0.006713 17 -0.043932 -0.040231 0.027579 18 -0.036640 -0.048599 -0.008643 19 -0.009924 -0.148689 0.073861 20 -0.007355 -0.096760 0.129706 21 -0.068965 0.090445 0.011088 22 0.067675 -0.125887 -0.092188 23 0.076629 0.054082 0.011932 24 -0.070113 -0.105261 -0.082099 25 0.027264 -0.011531 0.079749 26 0.026126 0.035314 -0.011085 27 0.002409 -0.039173 0.070087 28 -0.002513 0.081512 0.127413 29 -0.024043 -0.021529 0.068713 30 -0.023410 0.036242 -0.007174 31 -0.005875 -0.002545 0.032979 32 0.002805 -0.082667 -0.003227 33 0.022533 -0.019014 0.068031 34 -0.001504 0.001882 0.035184 35 -0.013524 -0.028348 0.081019 36 0.001165 -0.001556 0.043444 37 0.030722 -0.066228 0.043394 38 -0.023936 -0.031621 0.069699 39 -0.053642 -0.052132 0.041937 40 0.024776 -0.023685 0.070822 41 -0.002111 0.027167 -0.013802 42 -0.001629 -0.051696 0.053532 43 -0.028598 0.028897 -0.003943 44 -0.000849 0.044523 0.021342 45 0.026555 0.021633 0.009329 46 -0.002260 0.048870 0.026306 47 -0.000712 -0.207975 0.029383 48 0.000688 -0.090269 0.031303 49 0.003218 0.030335 0.341498 50 -0.016302 -0.130253 0.523546 51 -0.006181 0.024967 0.318382 52 0.015359 -0.123431 0.516941 53 0.003148 0.024773 0.284432 54 0.002108 -0.121236 0.547712 55 -0.013734 0.174413 0.592726 56 0.015853 -0.052840 -0.002486 57 -0.002205 0.213998 0.565558 58 -0.006116 -0.080893 -0.056113 59 0.009197 0.172693 0.579374 60 -0.013074 -0.054546 -0.036239 61 -0.000878 0.001270 0.045491 62 -0.002161 0.027426 -0.184584 63 0.007674 0.006039 0.013445 64 -0.002672 0.026169 -0.172805 65 0.001855 -0.001839 0.042013 66 0.012002 0.032928 -0.179836 67 0.003822 -0.210491 -0.293936 68 -0.007858 0.176483 -0.216997 69 0.002682 -0.223624 -0.303718 70 0.000252 0.184642 -0.202187 71 -0.002771 -0.213194 -0.292756 72 0.010375 0.190709 -0.219708 73 0.001054 0.011964 -0.010159 74 -0.001475 -0.005475 0.104633 75 0.001434 0.011495 -0.004213 76 0.004750 -0.003857 0.108926 77 0.002032 0.011549 -0.010016 78 0.001647 -0.008042 0.098961 79 -0.000172 0.046624 0.102811 80 0.001945 -0.038646 0.057643 81 0.000327 0.048757 0.095931 82 -0.000008 -0.038861 0.056094 83 0.002562 0.045976 0.104421 84 -0.000471 -0.041550 0.064325 85 0.000159 -0.002309 0.071361 86 0.001631 0.077581 0.023685 87 -0.002672 0.002133 0.075493 88 -0.004150 0.076810 0.027986 89 0.000398 -0.004682 0.076453 90 -0.000470 0.076816 0.028198 91 -0.000371 -0.032071 -0.161651 92 -0.000677 -0.004209 -0.125290 93 0.001505 -0.033812 -0.167191 94 0.001520 -0.004830 -0.124849 95 -0.002066 -0.034622 -0.169179 96 -0.001376 0.000518 -0.123413 97 0.000388 0.032625 0.163440 98 0.001103 0.011025 0.180808 99 -0.000183 0.033331 0.163763 100 0.000092 0.011697 0.180925 101 0.000305 0.032229 0.163986 102 0.000398 0.011074 0.181560 103 0.001933 -0.014434 0.039709 104 0.001971 -0.024727 0.019726 105 -0.001088 -0.014443 0.038329 106 -0.000721 -0.024133 0.017482 107 -0.000435 -0.013366 0.038968 108 -0.000101 -0.023456 0.021073 109 -0.000156 -0.171088 -0.168210 110 0.000006 -0.164187 -0.182602 111 -0.000059 -0.170047 -0.168375 112 -0.000137 -0.163756 -0.182086 113 -0.000859 -0.169427 -0.169099 114 -0.000794 -0.164438 -0.182588 115 -0.000271 0.057679 -0.208783 116 -0.001049 0.079653 -0.204600 117 -0.000329 0.057339 -0.207797 118 -0.000780 0.077942 -0.205661 119 0.000291 0.055177 -0.209598 120 -0.000036 0.079189 -0.204214 121 -0.000082 0.070277 -0.343241 122 -0.000157 0.062435 -0.338268 123 -0.000015 0.071191 -0.337682 124 0.000251 0.063345 -0.334945 125 0.000003 0.069617 -0.351175 126 0.000130 0.061145 -0.349610 127 -0.000021 -0.029261 -0.204327 128 0.000024 -0.030696 -0.206446 129 0.000034 -0.030108 -0.209270 130 -0.000044 -0.031147 -0.208646 131 0.000001 -0.028150 -0.196032 132 -0.000046 -0.029076 -0.194836 133 0.105336 -0.055621 -0.005724 134 -0.131647 -0.052391 0.004540 135 0.010732 0.005834 0.048079 ---------------------------------------- Tot -0.020697 -0.715248 -0.813409 ---------------------------------------- Max 0.592726 Res 0.118481 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.223661 constrained Stress-tensor-Voigt (kbar): -18.65 -17.57 -10.03 0.02 -0.61 -0.01 (Free)E + p*V (eV/cell) -118140.7511 Target enthalpy (eV/cell) -118191.7593 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.319 0.905 0.020 0.213 0.331 0.213 0.069 0.037 0.096 0.098 0.064 0.089 0.093 0.090 134 2.313 0.898 0.020 0.213 0.326 0.212 0.070 0.038 0.097 0.099 0.064 0.090 0.094 0.092 135 2.349 0.947 0.019 0.211 0.344 0.221 0.066 0.036 0.087 0.093 0.062 0.089 0.087 0.086 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.662 1.810 -0.014 1.773 1.699 1.600 -0.091 -0.076 -0.058 0.005 0.005 0.003 0.003 0.004 2 6.790 1.846 -0.031 1.672 1.902 1.668 -0.084 -0.144 -0.069 0.007 0.006 0.004 0.006 0.006 3 6.772 1.853 -0.032 1.609 1.898 1.704 -0.063 -0.139 -0.086 0.005 0.006 0.004 0.006 0.007 4 6.771 1.834 -0.032 1.797 1.697 1.732 -0.115 -0.083 -0.090 0.008 0.008 0.006 0.004 0.006 5 6.770 1.857 -0.033 1.610 1.888 1.704 -0.063 -0.137 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.773 1.832 -0.031 1.799 1.701 1.730 -0.115 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 7 6.664 1.813 -0.016 1.773 1.698 1.605 -0.094 -0.077 -0.060 0.005 0.005 0.003 0.003 0.005 8 6.795 1.844 -0.031 1.674 1.908 1.669 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 9 6.667 1.815 -0.017 1.774 1.701 1.606 -0.095 -0.078 -0.061 0.005 0.005 0.003 0.003 0.005 10 6.795 1.845 -0.031 1.674 1.907 1.669 -0.083 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 11 6.771 1.857 -0.033 1.611 1.888 1.704 -0.063 -0.137 -0.086 0.005 0.006 0.005 0.007 0.007 12 6.773 1.832 -0.031 1.799 1.701 1.730 -0.115 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 25 6.804 1.861 -0.044 1.802 1.699 1.759 -0.111 -0.094 -0.101 0.007 0.007 0.006 0.007 0.006 26 6.796 1.859 -0.041 1.744 1.742 1.766 -0.098 -0.105 -0.104 0.006 0.007 0.006 0.008 0.006 27 6.800 1.860 -0.043 1.800 1.698 1.757 -0.110 -0.095 -0.101 0.006 0.007 0.006 0.007 0.006 28 6.799 1.858 -0.041 1.743 1.748 1.765 -0.098 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 29 6.805 1.861 -0.045 1.803 1.700 1.760 -0.112 -0.094 -0.101 0.007 0.007 0.006 0.007 0.007 30 6.796 1.859 -0.041 1.744 1.743 1.766 -0.098 -0.105 -0.104 0.006 0.007 0.006 0.008 0.006 31 6.797 1.860 -0.041 1.742 1.769 1.737 -0.099 -0.109 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.822 1.862 -0.047 1.776 1.719 1.789 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.799 1.860 -0.041 1.739 1.774 1.738 -0.099 -0.110 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.819 1.861 -0.046 1.777 1.715 1.788 -0.108 -0.094 -0.109 0.007 0.007 0.006 0.007 0.007 35 6.799 1.860 -0.041 1.739 1.774 1.738 -0.099 -0.110 -0.095 0.006 0.007 0.006 0.007 0.006 36 6.818 1.861 -0.046 1.777 1.714 1.788 -0.108 -0.093 -0.109 0.007 0.007 0.006 0.007 0.007 49 6.830 1.854 -0.043 1.777 1.750 1.774 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.818 1.855 -0.042 1.766 1.756 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 51 6.831 1.854 -0.043 1.778 1.750 1.774 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.766 1.756 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.832 1.854 -0.043 1.778 1.752 1.774 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.766 1.755 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 55 6.818 1.856 -0.042 1.758 1.759 1.766 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.836 1.855 -0.045 1.776 1.760 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.042 1.756 1.758 1.766 -0.102 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.836 1.855 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.818 1.856 -0.042 1.758 1.759 1.766 -0.102 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.836 1.855 -0.045 1.776 1.760 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.291 0.466 0.253 1.982 1.966 1.967 1.983 1.963 0.006 0.009 0.010 0.007 0.005 0.240 0.242 0.192 14 11.214 0.362 0.244 1.968 1.984 1.975 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.198 0.241 0.265 15 11.289 0.468 0.243 1.982 1.969 1.968 1.983 1.963 0.007 0.009 0.010 0.006 0.005 0.241 0.243 0.194 16 11.212 0.365 0.240 1.968 1.983 1.975 1.978 1.973 0.005 0.003 0.008 0.007 0.006 0.199 0.240 0.264 17 11.288 0.463 0.253 1.983 1.966 1.967 1.983 1.963 0.006 0.009 0.010 0.006 0.005 0.240 0.242 0.193 18 11.213 0.362 0.244 1.968 1.983 1.975 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.199 0.241 0.265 19 11.189 0.354 0.227 1.975 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.006 0.237 0.230 0.229 20 11.178 0.363 0.277 1.979 1.978 1.964 1.973 1.975 0.004 0.007 0.008 0.009 0.005 0.190 0.219 0.228 21 11.187 0.355 0.225 1.975 1.980 1.975 1.981 1.972 0.006 0.005 0.007 0.004 0.006 0.237 0.230 0.228 22 11.175 0.366 0.274 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.192 0.216 0.225 23 11.188 0.356 0.225 1.975 1.980 1.975 1.981 1.972 0.006 0.005 0.007 0.004 0.007 0.236 0.230 0.228 24 11.175 0.367 0.273 1.978 1.978 1.964 1.974 1.977 0.004 0.007 0.008 0.008 0.005 0.192 0.216 0.225 37 11.174 0.351 0.227 1.977 1.980 1.973 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.229 38 11.214 0.408 0.198 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.227 39 11.172 0.349 0.228 1.977 1.980 1.972 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.229 40 11.214 0.407 0.199 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.237 0.227 0.227 41 11.168 0.345 0.229 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.224 0.229 0.229 42 11.218 0.410 0.198 1.977 1.979 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.238 0.227 0.229 43 11.211 0.394 0.210 1.976 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.228 0.242 44 11.177 0.318 0.251 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.228 45 11.211 0.394 0.210 1.976 1.980 1.976 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.221 0.228 0.242 46 11.177 0.317 0.252 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.228 47 11.211 0.398 0.206 1.975 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.222 0.227 0.242 48 11.177 0.319 0.250 1.978 1.978 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.236 0.235 0.227 61 11.170 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 62 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.231 63 11.171 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 64 11.161 0.316 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.170 0.332 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 66 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 67 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.231 69 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 71 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 cgvc: Finished line minimization 10. Mean atomic displacement = 0.0131 * Maximum dynamic memory allocated = 325 MB siesta: ============================== Begin CG move = 26 ============================== outcoor: Atomic coordinates (fractional): 0.48429375 0.44224022 0.38872539 2 1 O 0.48439242 0.90976378 0.37979545 2 2 O 0.98431542 0.16377053 0.37962874 2 3 O 0.98455143 0.64761799 0.38276886 2 4 O 0.65103137 0.16318481 0.38033209 2 5 O 0.65064743 0.64640073 0.38238364 2 6 O 0.81784320 0.44337441 0.38946585 2 7 O 0.81835831 0.90952243 0.37910343 2 8 O 0.15092264 0.44303782 0.38887329 2 9 O 0.15035232 0.90967347 0.37917937 2 10 O 0.31776970 0.16308962 0.38028496 2 11 O 0.31798816 0.64640791 0.38231620 2 12 O 0.64959746 0.31380415 0.36483979 3 13 Zn 0.65074598 0.83859861 0.36833949 3 14 Zn 0.98444722 0.31830729 0.36579570 3 15 Zn 0.98456718 0.83727389 0.36848872 3 16 Zn 0.31903895 0.31321065 0.36458377 3 17 Zn 0.31780921 0.83857914 0.36837303 3 18 Zn 0.48441285 0.07714038 0.36874292 3 19 Zn 0.48435880 0.61406061 0.35970351 3 20 Zn 0.15105010 0.07760945 0.36824030 3 21 Zn 0.15061929 0.60626378 0.36042043 3 22 Zn 0.81763734 0.07752901 0.36824407 3 23 Zn 0.81817616 0.60627452 0.36056110 3 24 Zn 0.65084607 0.33526827 0.32432448 2 25 O 0.65069268 0.82784818 0.32476978 2 26 O 0.98439205 0.33710918 0.32506478 2 27 O 0.98441027 0.82902074 0.32468764 2 28 O 0.31791566 0.33530066 0.32419143 2 29 O 0.31799894 0.82789010 0.32479317 2 30 O 0.48433582 0.08315033 0.32385070 2 31 O 0.48440951 0.58387155 0.32053910 2 32 O 0.15102126 0.08372750 0.32353040 2 33 O 0.15059004 0.58367589 0.32098269 2 34 O 0.81775534 0.08380515 0.32352026 2 35 O 0.81809060 0.58376163 0.32112119 2 36 O 0.81798932 0.41284106 0.30868770 3 37 Zn 0.81763650 0.91486017 0.31019762 3 38 Zn 0.15062674 0.41286678 0.30863127 3 39 Zn 0.15112874 0.91480520 0.31015879 3 40 Zn 0.48440959 0.41306146 0.30864606 3 41 Zn 0.48436358 0.91429215 0.31020858 3 42 Zn 0.65080957 0.16198542 0.30892384 3 43 Zn 0.65184633 0.67134155 0.30682891 3 44 Zn 0.31790250 0.16189361 0.30885843 3 45 Zn 0.31696098 0.67138488 0.30689214 3 46 Zn 0.98440367 0.16318657 0.30922505 3 47 Zn 0.98433298 0.67153369 0.30704683 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31890493 0.50981122 0.40260229 1 133 Al 0.64907265 0.50974770 0.40257632 1 134 Al 0.98502934 0.51299125 0.40391530 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.3040 D Electric field for dipole correction = 0.000000 0.000000 0.001466 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.7691 -118191.5555 -118191.5748 0.0283 -3.9831 Dipole moment in unit cell = 0.0000 0.0000 -6.0041 D Electric field for dipole correction = 0.000000 0.000000 0.001660 Ry/Bohr/e siesta: 2 -118191.7895 -118191.7466 -118191.7660 0.0152 -3.8289 Dipole moment in unit cell = 0.0000 0.0000 -5.6295 D Electric field for dipole correction = 0.000000 0.000000 0.001556 Ry/Bohr/e siesta: 3 -118191.7638 -118191.6516 -118191.6709 0.0149 -3.9113 Dipole moment in unit cell = 0.0000 0.0000 -5.5323 D Electric field for dipole correction = 0.000000 0.000000 0.001529 Ry/Bohr/e siesta: 4 -118191.7623 -118191.7168 -118191.7362 0.0060 -3.9268 Dipole moment in unit cell = 0.0000 0.0000 -5.5050 D Electric field for dipole correction = 0.000000 0.000000 0.001522 Ry/Bohr/e siesta: 5 -118191.7627 -118191.7410 -118191.7603 0.0052 -3.9307 Dipole moment in unit cell = 0.0000 0.0000 -5.4174 D Electric field for dipole correction = 0.000000 0.000000 0.001497 Ry/Bohr/e siesta: 6 -118191.7629 -118191.7558 -118191.7752 0.0021 -3.9463 Dipole moment in unit cell = 0.0000 0.0000 -5.4227 D Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e siesta: 7 -118191.7628 -118191.7569 -118191.7763 0.0021 -3.9456 Dipole moment in unit cell = 0.0000 0.0000 -5.4626 D Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e siesta: 8 -118191.7624 -118191.7606 -118191.7800 0.0006 -3.9398 Dipole moment in unit cell = 0.0000 0.0000 -5.4651 D Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e siesta: 9 -118191.7623 -118191.7616 -118191.7810 0.0003 -3.9407 Dipole moment in unit cell = 0.0000 0.0000 -5.4643 D Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e siesta: E_KS(eV) = -118191.7617 siesta: Atomic forces (eV/Ang): 1 -0.007572 -0.080701 -0.099945 2 -0.016224 -0.068331 0.024877 3 0.000538 0.070625 0.020238 4 -0.004833 -0.102088 -0.067604 5 0.023218 -0.018038 0.020912 6 -0.004487 -0.047885 0.005754 7 0.032451 0.035857 -0.051902 8 -0.170194 0.074236 0.009192 9 -0.031013 0.026978 -0.064375 10 0.191266 0.087805 0.023353 11 -0.025266 -0.013209 0.040525 12 0.000587 -0.050732 0.007042 13 0.116180 -0.150843 0.086238 14 0.103335 0.013391 0.036341 15 0.005054 -0.065994 0.009688 16 -0.044238 0.079504 -0.015330 17 -0.120840 -0.166909 0.038844 18 -0.065260 0.019959 0.050712 19 0.003115 0.107111 0.175623 20 0.001337 0.116750 -0.052945 21 -0.034615 0.051349 0.079324 22 -0.011224 0.082009 -0.014381 23 0.031798 0.065916 0.080079 24 0.012155 0.087051 0.038104 25 0.017778 0.016428 0.089196 26 0.015372 0.009637 0.040904 27 -0.003406 -0.059520 -0.007846 28 0.000729 -0.092596 0.023054 29 -0.027200 0.009603 0.081129 30 -0.013872 0.016373 0.048883 31 0.000165 -0.005052 -0.026328 32 0.003608 -0.005095 0.044116 33 0.044184 -0.013504 0.021515 34 0.057688 -0.057688 0.004270 35 -0.043399 -0.017934 0.027552 36 -0.053375 -0.067780 -0.011550 37 -0.009871 -0.008042 0.026927 38 0.010465 -0.048361 0.062577 39 0.016726 -0.020597 0.030121 40 -0.013538 -0.045761 0.056762 41 0.013854 -0.049538 -0.023430 42 -0.000415 -0.003041 0.038123 43 -0.005715 -0.008956 -0.024912 44 -0.044934 0.026235 0.028042 45 0.008006 -0.004615 0.013914 46 0.043685 0.021352 0.016874 47 -0.001705 -0.080671 -0.026744 48 -0.005644 0.082281 0.037889 49 0.001195 0.026867 0.373398 50 -0.013848 -0.121004 0.572031 51 -0.004769 0.020535 0.348325 52 0.012948 -0.113868 0.568243 53 0.003909 0.019374 0.321543 54 0.002024 -0.116572 0.591618 55 -0.012610 0.171670 0.631309 56 0.013389 -0.057090 0.008072 57 -0.002482 0.192962 0.609390 58 -0.007222 -0.075366 -0.026480 59 0.008293 0.169634 0.611467 60 -0.009632 -0.057838 -0.018240 61 -0.004114 -0.010012 0.037604 62 0.000679 0.026712 -0.182216 63 0.008301 -0.008884 0.012992 64 -0.004175 0.024982 -0.172589 65 0.004484 -0.013468 0.033714 66 0.010799 0.032278 -0.176230 67 0.003389 -0.203557 -0.291014 68 -0.006214 0.184689 -0.207854 69 0.003405 -0.220421 -0.294790 70 0.000459 0.189470 -0.193360 71 -0.003386 -0.207407 -0.290401 72 0.008502 0.200448 -0.210897 73 0.000636 0.014597 -0.009695 74 -0.001769 -0.006450 0.104836 75 0.001420 0.014176 -0.003603 76 0.004978 -0.004496 0.109133 77 0.002431 0.014267 -0.009424 78 0.001739 -0.008978 0.098622 79 -0.000130 0.045666 0.103910 80 0.001704 -0.039242 0.054809 81 0.000176 0.047087 0.098157 82 -0.000042 -0.038972 0.052929 83 0.002643 0.045182 0.105536 84 -0.000206 -0.042407 0.061924 85 0.000140 -0.003299 0.070168 86 0.001797 0.079053 0.024292 87 -0.002626 0.001507 0.074245 88 -0.004285 0.078076 0.028181 89 0.000373 -0.005324 0.075340 90 -0.000504 0.078030 0.028026 91 0.000005 -0.031143 -0.161902 92 -0.000815 -0.005729 -0.123986 93 0.001148 -0.033057 -0.167586 94 0.001790 -0.006245 -0.123628 95 -0.002083 -0.034020 -0.169425 96 -0.001508 -0.000835 -0.122020 97 0.000399 0.032858 0.163634 98 0.001156 0.010636 0.180481 99 -0.000160 0.033595 0.164075 100 0.000047 0.011268 0.180577 101 0.000318 0.032458 0.164182 102 0.000404 0.010713 0.181324 103 0.001975 -0.014729 0.040180 104 0.001932 -0.024420 0.019354 105 -0.001086 -0.014688 0.038687 106 -0.000683 -0.023833 0.017239 107 -0.000486 -0.013679 0.039399 108 -0.000083 -0.023148 0.020683 109 -0.000157 -0.171302 -0.168319 110 -0.000020 -0.163716 -0.182613 111 -0.000018 -0.170318 -0.168497 112 -0.000138 -0.163244 -0.182064 113 -0.000897 -0.169685 -0.169205 114 -0.000763 -0.163919 -0.182605 115 -0.000256 0.057481 -0.209020 116 -0.001035 0.079634 -0.204414 117 -0.000362 0.057122 -0.207952 118 -0.000764 0.077932 -0.205536 119 0.000312 0.054969 -0.209751 120 -0.000069 0.079166 -0.204053 121 -0.000093 0.070482 -0.342456 122 -0.000149 0.062522 -0.337568 123 -0.000002 0.071383 -0.336886 124 0.000235 0.063435 -0.334252 125 -0.000004 0.069830 -0.350391 126 0.000129 0.061234 -0.348934 127 -0.000021 -0.029384 -0.205217 128 0.000025 -0.030801 -0.207346 129 0.000035 -0.030230 -0.210158 130 -0.000045 -0.031253 -0.209548 131 0.000000 -0.028273 -0.196920 132 -0.000046 -0.029183 -0.195738 133 -0.047198 0.063457 0.014712 134 0.048711 0.071239 0.021040 135 0.009698 0.037003 -0.015655 ---------------------------------------- Tot 0.025630 -0.228847 -0.533657 ---------------------------------------- Max 0.631309 Res 0.120931 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.191266 constrained Stress-tensor-Voigt (kbar): -18.54 -17.27 -9.70 0.00 -0.64 -0.00 (Free)E + p*V (eV/cell) -118141.5877 Target enthalpy (eV/cell) -118191.7810 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.322 0.909 0.020 0.213 0.331 0.214 0.070 0.038 0.095 0.098 0.064 0.090 0.092 0.090 134 2.315 0.899 0.020 0.214 0.325 0.212 0.071 0.038 0.096 0.099 0.064 0.090 0.094 0.092 135 2.350 0.951 0.019 0.212 0.344 0.222 0.066 0.036 0.086 0.093 0.062 0.089 0.086 0.085 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.670 1.812 -0.016 1.775 1.703 1.608 -0.094 -0.077 -0.061 0.005 0.005 0.003 0.003 0.005 2 6.790 1.847 -0.032 1.672 1.899 1.669 -0.083 -0.144 -0.070 0.007 0.006 0.004 0.007 0.006 3 6.770 1.854 -0.032 1.609 1.895 1.703 -0.064 -0.139 -0.086 0.005 0.006 0.004 0.006 0.007 4 6.767 1.833 -0.031 1.793 1.695 1.732 -0.114 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 5 6.766 1.858 -0.033 1.607 1.884 1.705 -0.063 -0.136 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.769 1.832 -0.031 1.795 1.698 1.730 -0.114 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 7 6.663 1.814 -0.016 1.774 1.697 1.603 -0.094 -0.077 -0.060 0.005 0.005 0.003 0.003 0.005 8 6.794 1.845 -0.031 1.675 1.906 1.669 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 9 6.666 1.816 -0.018 1.774 1.700 1.605 -0.095 -0.078 -0.060 0.006 0.005 0.003 0.003 0.005 10 6.794 1.845 -0.031 1.675 1.906 1.669 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 11 6.767 1.858 -0.033 1.608 1.884 1.705 -0.063 -0.136 -0.086 0.005 0.006 0.005 0.007 0.007 12 6.769 1.832 -0.031 1.795 1.698 1.730 -0.114 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 25 6.802 1.861 -0.044 1.801 1.698 1.759 -0.111 -0.094 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.798 1.859 -0.041 1.744 1.744 1.765 -0.098 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 27 6.799 1.861 -0.043 1.801 1.698 1.756 -0.110 -0.094 -0.100 0.006 0.007 0.006 0.007 0.006 28 6.797 1.859 -0.041 1.743 1.747 1.761 -0.098 -0.106 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.804 1.861 -0.045 1.802 1.699 1.760 -0.111 -0.094 -0.101 0.007 0.007 0.006 0.007 0.006 30 6.798 1.859 -0.041 1.744 1.744 1.765 -0.098 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.795 1.860 -0.041 1.742 1.767 1.738 -0.099 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.821 1.862 -0.047 1.775 1.718 1.788 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.800 1.860 -0.042 1.743 1.771 1.738 -0.099 -0.109 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.821 1.861 -0.046 1.778 1.716 1.788 -0.108 -0.094 -0.109 0.007 0.007 0.006 0.008 0.007 35 6.800 1.860 -0.042 1.742 1.772 1.738 -0.099 -0.109 -0.095 0.006 0.007 0.006 0.007 0.006 36 6.819 1.861 -0.046 1.778 1.714 1.788 -0.108 -0.093 -0.109 0.007 0.007 0.006 0.008 0.007 49 6.830 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.817 1.855 -0.041 1.765 1.756 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 51 6.830 1.854 -0.043 1.778 1.750 1.774 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.042 1.765 1.756 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.831 1.854 -0.043 1.778 1.752 1.773 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.765 1.756 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 55 6.817 1.856 -0.042 1.758 1.758 1.766 -0.102 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.836 1.856 -0.045 1.776 1.760 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.815 1.856 -0.042 1.757 1.757 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.835 1.855 -0.044 1.776 1.759 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.818 1.856 -0.042 1.758 1.758 1.766 -0.102 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.776 1.760 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.293 0.468 0.253 1.982 1.966 1.967 1.983 1.963 0.006 0.009 0.010 0.007 0.005 0.240 0.242 0.193 14 11.215 0.365 0.242 1.969 1.983 1.975 1.978 1.972 0.005 0.003 0.008 0.007 0.006 0.198 0.240 0.265 15 11.289 0.469 0.242 1.982 1.969 1.968 1.983 1.963 0.006 0.009 0.010 0.006 0.005 0.241 0.243 0.193 16 11.208 0.360 0.241 1.968 1.983 1.974 1.978 1.972 0.005 0.003 0.007 0.007 0.006 0.199 0.240 0.263 17 11.291 0.465 0.253 1.982 1.966 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.240 0.242 0.193 18 11.215 0.365 0.242 1.969 1.983 1.975 1.978 1.972 0.005 0.003 0.008 0.007 0.006 0.199 0.240 0.264 19 11.191 0.355 0.228 1.975 1.980 1.975 1.981 1.972 0.006 0.005 0.007 0.004 0.006 0.238 0.231 0.229 20 11.178 0.364 0.277 1.979 1.978 1.964 1.973 1.976 0.003 0.007 0.008 0.009 0.005 0.190 0.218 0.228 21 11.189 0.356 0.225 1.975 1.980 1.975 1.981 1.972 0.006 0.005 0.007 0.004 0.006 0.237 0.230 0.229 22 11.176 0.368 0.272 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.193 0.216 0.225 23 11.189 0.356 0.225 1.975 1.980 1.975 1.981 1.972 0.006 0.005 0.007 0.004 0.006 0.237 0.230 0.229 24 11.176 0.369 0.271 1.978 1.978 1.964 1.974 1.977 0.004 0.007 0.008 0.008 0.005 0.192 0.216 0.225 37 11.175 0.355 0.225 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.229 38 11.215 0.408 0.198 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.228 39 11.173 0.352 0.226 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.229 40 11.215 0.408 0.199 1.977 1.979 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.237 0.227 0.228 41 11.170 0.348 0.228 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.225 0.229 0.228 42 11.218 0.410 0.198 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.237 0.227 0.229 43 11.212 0.398 0.208 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.222 0.228 0.242 44 11.177 0.320 0.250 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.235 0.235 0.227 45 11.212 0.396 0.209 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.221 0.228 0.242 46 11.177 0.318 0.251 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.227 47 11.212 0.401 0.205 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.221 0.227 0.242 48 11.178 0.321 0.249 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.236 0.235 0.227 61 11.171 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.231 63 11.171 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.171 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 67 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.178 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 69 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.178 0.345 0.229 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 71 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 72 11.178 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 326 MB siesta: ============================== Begin CG move = 27 ============================== outcoor: Atomic coordinates (fractional): 0.48442608 0.44314010 0.38845250 2 1 O 0.48451138 0.90949538 0.38012920 2 2 O 0.98431910 0.16392653 0.38002169 2 3 O 0.98463061 0.64835126 0.38270349 2 4 O 0.65090288 0.16249720 0.38096415 2 5 O 0.65075820 0.64724467 0.38260372 2 6 O 0.81777079 0.44397275 0.38922801 2 7 O 0.81938929 0.90921665 0.37950574 2 8 O 0.15102068 0.44341685 0.38849653 2 9 O 0.14919227 0.90941606 0.37954466 2 10 O 0.31786911 0.16241578 0.38096693 2 11 O 0.31780193 0.64737805 0.38252628 2 12 O 0.64832105 0.31311297 0.36519613 3 13 Zn 0.65084925 0.83835925 0.36837754 3 14 Zn 0.98446759 0.31888713 0.36553480 3 15 Zn 0.98482473 0.83749424 0.36907603 3 16 Zn 0.32011340 0.31218764 0.36484419 3 17 Zn 0.31750445 0.83827244 0.36843398 3 18 Zn 0.48433368 0.07540286 0.36908968 3 19 Zn 0.48427316 0.61149465 0.36010999 3 20 Zn 0.15069809 0.07783238 0.36836635 3 21 Zn 0.15142619 0.60430507 0.36024469 3 22 Zn 0.81803127 0.07732033 0.36839329 3 23 Zn 0.81735466 0.60446056 0.36040100 3 24 Zn 0.65093392 0.33480407 0.32454288 2 25 O 0.65078149 0.82794561 0.32468759 2 26 O 0.98442405 0.33607902 0.32507201 2 27 O 0.98439084 0.83062717 0.32514428 2 28 O 0.31786133 0.33477718 0.32435455 2 29 O 0.31791572 0.82799639 0.32472652 2 30 O 0.48424258 0.08301611 0.32428198 2 31 O 0.48440114 0.58325737 0.32069454 2 32 O 0.15170000 0.08349771 0.32399623 2 33 O 0.14989935 0.58412081 0.32085298 2 34 O 0.81718095 0.08347369 0.32402006 2 35 O 0.81878339 0.58421121 0.32105966 2 36 O 0.81835021 0.41231634 0.30878448 3 37 Zn 0.81746598 0.91481116 0.31047376 3 38 Zn 0.15005545 0.41248238 0.30872913 3 39 Zn 0.15131250 0.91479289 0.31044512 3 40 Zn 0.48436423 0.41334593 0.30878005 3 41 Zn 0.48435901 0.91393013 0.31048309 3 42 Zn 0.65044223 0.16210185 0.30903469 3 43 Zn 0.65206265 0.67131992 0.30682907 3 44 Zn 0.31825956 0.16197089 0.30892816 3 45 Zn 0.31676613 0.67145302 0.30692505 3 46 Zn 0.98439838 0.15926340 0.30931969 3 47 Zn 0.98435605 0.67169134 0.30712812 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.32009105 0.50897770 0.40255115 1 133 Al 0.64746953 0.50897141 0.40255880 1 134 Al 0.98515147 0.51355658 0.40392452 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 28 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 -5.1408 D Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.7231 -118191.3911 -118191.4105 0.0241 -4.0694 Dipole moment in unit cell = 0.0000 0.0000 -6.8860 D Electric field for dipole correction = 0.000000 0.000000 0.001903 Ry/Bohr/e siesta: 2 -118191.7909 -118191.6577 -118191.6771 0.0341 -3.7111 Dipole moment in unit cell = 0.0000 0.0000 -5.9105 D Electric field for dipole correction = 0.000000 0.000000 0.001634 Ry/Bohr/e siesta: 3 -118191.7084 -118191.5263 -118191.5456 0.0125 -3.9113 Dipole moment in unit cell = 0.0000 0.0000 -5.7915 D Electric field for dipole correction = 0.000000 0.000000 0.001601 Ry/Bohr/e siesta: 4 -118191.7057 -118191.5739 -118191.5932 0.0091 -3.9302 Dipole moment in unit cell = 0.0000 0.0000 -5.5160 D Electric field for dipole correction = 0.000000 0.000000 0.001525 Ry/Bohr/e siesta: 5 -118191.7061 -118191.6698 -118191.6892 0.0101 -3.9750 Dipole moment in unit cell = 0.0000 0.0000 -5.4728 D Electric field for dipole correction = 0.000000 0.000000 0.001513 Ry/Bohr/e siesta: 6 -118191.7049 -118191.6908 -118191.7102 0.0043 -3.9837 Dipole moment in unit cell = 0.0000 0.0000 -5.4720 D Electric field for dipole correction = 0.000000 0.000000 0.001512 Ry/Bohr/e siesta: 7 -118191.7050 -118191.6919 -118191.7113 0.0045 -3.9839 Dipole moment in unit cell = 0.0000 0.0000 -5.5146 D Electric field for dipole correction = 0.000000 0.000000 0.001524 Ry/Bohr/e siesta: 8 -118191.7042 -118191.7000 -118191.7194 0.0009 -3.9785 Dipole moment in unit cell = 0.0000 0.0000 -5.5128 D Electric field for dipole correction = 0.000000 0.000000 0.001524 Ry/Bohr/e siesta: 9 -118191.7042 -118191.7014 -118191.7208 0.0006 -3.9802 Dipole moment in unit cell = 0.0000 0.0000 -5.5175 D Electric field for dipole correction = 0.000000 0.000000 0.001525 Ry/Bohr/e siesta: 10 -118191.7041 -118191.7023 -118191.7217 0.0004 -3.9803 Dipole moment in unit cell = 0.0000 0.0000 -5.5167 D Electric field for dipole correction = 0.000000 0.000000 0.001525 Ry/Bohr/e siesta: E_KS(eV) = -118191.7030 siesta: Atomic forces (eV/Ang): 1 -0.040970 -0.234976 -0.163278 2 -0.066285 -0.271993 -0.028358 3 -0.010108 0.299751 -0.101787 4 -0.010324 -0.253372 -0.120443 5 0.006786 0.056064 -0.105167 6 0.001850 -0.204227 -0.018467 7 -0.018589 0.053925 -0.016897 8 -0.570260 0.136431 0.016404 9 0.012551 0.029512 0.010677 10 0.663052 0.226485 0.045273 11 -0.000671 0.064068 -0.083009 12 -0.011622 -0.218846 -0.014895 13 0.198680 -0.360049 0.035230 14 0.220904 0.102028 0.116896 15 0.001211 -0.389774 0.305607 16 -0.153471 -0.171438 0.029772 17 -0.209358 -0.323057 0.077883 18 -0.101177 0.137820 0.151081 19 0.021426 0.341094 0.297357 20 0.018207 0.114442 -0.259657 21 0.019110 -0.015853 0.221232 22 -0.152994 0.324152 0.121760 23 -0.031737 0.085972 0.226617 24 0.136642 0.325668 0.208523 25 0.003338 0.060932 0.110976 26 -0.001300 -0.032777 0.122993 27 -0.013606 -0.084443 -0.134962 28 0.005660 -0.347948 -0.118469 29 -0.031875 0.056619 0.103194 30 -0.000033 -0.015844 0.136709 31 0.009538 -0.009080 -0.132851 32 0.004706 0.113063 0.121001 33 0.084927 -0.001506 -0.087978 34 0.154502 -0.148640 -0.041694 35 -0.096198 0.000261 -0.097491 36 -0.143828 -0.169829 -0.095655 37 -0.075412 0.069526 -0.030601 38 0.059058 -0.051129 0.069900 39 0.118113 0.018276 -0.005431 40 -0.067349 -0.054062 0.066680 41 0.026351 -0.170379 -0.073207 42 0.001434 0.087426 0.014472 43 0.035344 -0.067497 -0.013756 44 -0.116541 0.003110 0.039509 45 -0.028362 -0.058226 -0.007671 46 0.120721 -0.021036 -0.001421 47 -0.004904 0.436098 -0.082121 48 -0.017654 0.311331 0.020222 49 -0.001493 0.021594 0.422500 50 -0.010484 -0.106626 0.642761 51 -0.002951 0.013735 0.394172 52 0.009686 -0.098749 0.643003 53 0.004902 0.011713 0.378295 54 0.001936 -0.109633 0.655192 55 -0.011411 0.167711 0.690860 56 0.009605 -0.064332 0.023857 57 -0.002668 0.157409 0.680236 58 -0.009052 -0.066972 0.018000 59 0.007363 0.165117 0.660994 60 -0.004060 -0.063584 0.009331 61 -0.008737 -0.027788 0.026001 62 0.005292 0.025849 -0.177804 63 0.009294 -0.032709 0.012834 64 -0.006577 0.022896 -0.172029 65 0.008171 -0.031825 0.021546 66 0.008793 0.031500 -0.169680 67 0.003010 -0.193044 -0.286212 68 -0.003642 0.197608 -0.193858 69 0.004519 -0.216959 -0.278643 70 0.000781 0.196855 -0.180158 71 -0.004558 -0.198761 -0.286433 72 0.005564 0.215831 -0.197386 73 -0.000135 0.018911 -0.009487 74 -0.002201 -0.007964 0.105350 75 0.001347 0.018488 -0.002957 76 0.005330 -0.005383 0.109523 77 0.003265 0.018736 -0.009027 78 0.001870 -0.010501 0.098354 79 -0.000207 0.044217 0.105588 80 0.001433 -0.040311 0.050259 81 -0.000021 0.044553 0.101995 82 -0.000107 -0.039382 0.047525 83 0.002868 0.043972 0.107174 84 0.000184 -0.043860 0.058045 85 0.000111 -0.005031 0.068362 86 0.002072 0.081507 0.025164 87 -0.002595 0.000439 0.072235 88 -0.004501 0.080158 0.028376 89 0.000374 -0.006423 0.073556 90 -0.000562 0.080022 0.027634 91 0.000648 -0.029677 -0.162317 92 -0.001046 -0.008094 -0.121867 93 0.000533 -0.031863 -0.168240 94 0.002238 -0.008457 -0.121571 95 -0.002104 -0.033076 -0.169767 96 -0.001727 -0.002992 -0.119721 97 0.000389 0.033238 0.164027 98 0.001186 0.009991 0.180086 99 -0.000162 0.034059 0.164678 100 0.000003 0.010582 0.180173 101 0.000350 0.032829 0.164555 102 0.000425 0.010089 0.181050 103 0.002048 -0.015162 0.040986 104 0.001893 -0.023866 0.018881 105 -0.001070 -0.015070 0.039322 106 -0.000650 -0.023347 0.016877 107 -0.000580 -0.014134 0.040159 108 -0.000068 -0.022585 0.020142 109 -0.000166 -0.171798 -0.168500 110 -0.000065 -0.163125 -0.182634 111 0.000044 -0.170920 -0.168683 112 -0.000136 -0.162566 -0.182031 113 -0.000963 -0.170268 -0.169385 114 -0.000723 -0.163240 -0.182625 115 -0.000237 0.057275 -0.209369 116 -0.001009 0.079785 -0.204103 117 -0.000432 0.056888 -0.208181 118 -0.000736 0.078085 -0.205312 119 0.000357 0.054748 -0.209971 120 -0.000118 0.079294 -0.203778 121 -0.000092 0.070626 -0.342279 122 -0.000153 0.062484 -0.337494 123 0.000002 0.071563 -0.336674 124 0.000229 0.063350 -0.334201 125 -0.000035 0.069981 -0.350180 126 0.000122 0.061171 -0.348869 127 -0.000022 -0.029406 -0.205356 128 0.000027 -0.030811 -0.207497 129 0.000037 -0.030250 -0.210292 130 -0.000046 -0.031265 -0.209701 131 -0.000001 -0.028295 -0.197054 132 -0.000047 -0.029196 -0.195891 133 -0.296712 0.254308 0.059535 134 0.338891 0.275386 0.064163 135 0.006286 0.086923 -0.120085 ---------------------------------------- Tot 0.017901 0.210251 0.010754 ---------------------------------------- Max 0.690860 Res 0.156866 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.663052 constrained Stress-tensor-Voigt (kbar): -18.33 -16.76 -9.14 -0.02 -0.71 -0.01 (Free)E + p*V (eV/cell) -118142.9348 Target enthalpy (eV/cell) -118191.7224 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.327 0.914 0.020 0.214 0.330 0.214 0.070 0.038 0.094 0.098 0.064 0.090 0.091 0.089 134 2.317 0.901 0.020 0.214 0.324 0.213 0.072 0.039 0.095 0.099 0.065 0.091 0.093 0.091 135 2.352 0.957 0.018 0.212 0.344 0.223 0.067 0.036 0.085 0.092 0.061 0.089 0.084 0.085 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.685 1.816 -0.021 1.780 1.710 1.621 -0.097 -0.080 -0.065 0.006 0.005 0.003 0.003 0.005 2 6.789 1.848 -0.032 1.674 1.894 1.671 -0.082 -0.143 -0.071 0.007 0.006 0.004 0.007 0.006 3 6.765 1.856 -0.032 1.608 1.891 1.701 -0.065 -0.138 -0.085 0.005 0.006 0.005 0.006 0.007 4 6.762 1.832 -0.029 1.787 1.692 1.733 -0.112 -0.082 -0.090 0.008 0.008 0.005 0.004 0.006 5 6.760 1.860 -0.033 1.603 1.878 1.705 -0.062 -0.136 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.762 1.832 -0.030 1.787 1.694 1.730 -0.112 -0.082 -0.089 0.008 0.008 0.005 0.004 0.006 7 6.661 1.815 -0.016 1.775 1.696 1.600 -0.094 -0.077 -0.059 0.006 0.005 0.003 0.003 0.005 8 6.793 1.845 -0.031 1.676 1.903 1.668 -0.084 -0.144 -0.070 0.007 0.006 0.004 0.007 0.006 9 6.665 1.818 -0.018 1.775 1.700 1.603 -0.096 -0.078 -0.060 0.006 0.005 0.003 0.003 0.005 10 6.793 1.845 -0.031 1.677 1.902 1.668 -0.084 -0.144 -0.069 0.007 0.006 0.004 0.007 0.006 11 6.760 1.861 -0.033 1.604 1.877 1.705 -0.062 -0.135 -0.086 0.005 0.006 0.005 0.007 0.007 12 6.762 1.832 -0.030 1.787 1.694 1.730 -0.112 -0.082 -0.089 0.008 0.008 0.005 0.004 0.006 25 6.799 1.861 -0.044 1.799 1.697 1.759 -0.110 -0.094 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.800 1.859 -0.042 1.745 1.747 1.765 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 27 6.799 1.861 -0.044 1.803 1.696 1.754 -0.111 -0.093 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.793 1.859 -0.040 1.743 1.746 1.756 -0.098 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.801 1.861 -0.044 1.800 1.697 1.760 -0.111 -0.094 -0.101 0.006 0.007 0.006 0.007 0.006 30 6.800 1.859 -0.042 1.744 1.747 1.765 -0.098 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.793 1.860 -0.041 1.741 1.762 1.738 -0.099 -0.107 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.819 1.862 -0.046 1.773 1.717 1.788 -0.107 -0.094 -0.110 0.007 0.007 0.006 0.007 0.007 33 6.801 1.860 -0.042 1.748 1.767 1.738 -0.100 -0.109 -0.095 0.006 0.008 0.006 0.007 0.006 34 6.823 1.861 -0.047 1.779 1.717 1.788 -0.109 -0.094 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.800 1.860 -0.042 1.748 1.768 1.738 -0.100 -0.109 -0.095 0.006 0.008 0.006 0.007 0.006 36 6.821 1.861 -0.046 1.779 1.715 1.788 -0.109 -0.093 -0.109 0.007 0.008 0.006 0.008 0.007 49 6.829 1.854 -0.043 1.777 1.749 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.815 1.855 -0.041 1.763 1.756 1.760 -0.103 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.830 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.763 1.756 1.760 -0.103 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 53 6.830 1.854 -0.043 1.777 1.751 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.815 1.855 -0.041 1.763 1.756 1.760 -0.103 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 55 6.816 1.856 -0.042 1.758 1.757 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.836 1.856 -0.045 1.777 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.814 1.856 -0.041 1.757 1.756 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.834 1.855 -0.044 1.776 1.759 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.817 1.856 -0.042 1.758 1.757 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.298 0.471 0.252 1.982 1.966 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.240 0.243 0.193 14 11.217 0.370 0.239 1.969 1.983 1.975 1.977 1.972 0.005 0.003 0.008 0.007 0.006 0.198 0.239 0.264 15 11.290 0.472 0.240 1.982 1.969 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.241 0.243 0.193 16 11.201 0.353 0.245 1.968 1.983 1.974 1.978 1.972 0.005 0.003 0.007 0.007 0.006 0.200 0.241 0.261 17 11.295 0.468 0.254 1.982 1.965 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.239 0.243 0.193 18 11.217 0.371 0.238 1.969 1.983 1.975 1.978 1.973 0.005 0.003 0.008 0.007 0.006 0.199 0.239 0.264 19 11.193 0.355 0.228 1.975 1.979 1.975 1.981 1.972 0.006 0.005 0.007 0.004 0.006 0.239 0.231 0.230 20 11.179 0.364 0.277 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.009 0.005 0.190 0.218 0.228 21 11.192 0.357 0.225 1.975 1.980 1.975 1.980 1.972 0.006 0.005 0.007 0.004 0.006 0.238 0.230 0.230 22 11.177 0.371 0.269 1.978 1.978 1.963 1.974 1.978 0.003 0.007 0.008 0.008 0.005 0.194 0.215 0.224 23 11.191 0.358 0.225 1.975 1.980 1.975 1.980 1.972 0.006 0.005 0.007 0.004 0.006 0.238 0.230 0.229 24 11.176 0.373 0.269 1.977 1.978 1.963 1.974 1.978 0.004 0.007 0.008 0.008 0.005 0.193 0.215 0.225 37 11.178 0.360 0.222 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.224 0.229 0.229 38 11.217 0.409 0.199 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.229 39 11.175 0.357 0.224 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.224 0.229 0.229 40 11.217 0.409 0.199 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.229 41 11.172 0.352 0.226 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.225 0.229 0.228 42 11.218 0.411 0.197 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.229 43 11.215 0.403 0.205 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.222 0.228 0.241 44 11.177 0.323 0.248 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.234 0.235 0.227 45 11.213 0.400 0.207 1.977 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.222 0.228 0.241 46 11.177 0.321 0.249 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.235 0.227 47 11.214 0.406 0.204 1.976 1.980 1.976 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.220 0.227 0.242 48 11.179 0.325 0.247 1.977 1.979 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.236 0.234 0.227 61 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 63 11.172 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 67 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 71 11.174 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 72 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 328 MB siesta: ============================== Begin CG move = 28 ============================== outcoor: Atomic coordinates (fractional): 0.48429422 0.44224343 0.38872441 2 1 O 0.48439284 0.90976282 0.37979664 2 2 O 0.98431543 0.16377109 0.37963015 2 3 O 0.98455171 0.64762061 0.38276862 2 4 O 0.65103091 0.16318236 0.38033435 2 5 O 0.65064782 0.64640374 0.38238442 2 6 O 0.81784294 0.44337654 0.38946500 2 7 O 0.81836199 0.90952134 0.37910487 2 8 O 0.15092299 0.44303918 0.38887195 2 9 O 0.15034818 0.90967255 0.37918068 2 10 O 0.31777005 0.16308722 0.38028740 2 11 O 0.31798749 0.64641137 0.38231695 2 12 O 0.64959291 0.31380169 0.36484106 3 13 Zn 0.65074635 0.83859776 0.36833963 3 14 Zn 0.98444729 0.31830936 0.36579477 3 15 Zn 0.98456810 0.83727467 0.36849082 3 16 Zn 0.31904279 0.31320700 0.36458470 3 17 Zn 0.31780813 0.83857804 0.36837325 3 18 Zn 0.48441256 0.07713418 0.36874415 3 19 Zn 0.48435849 0.61405145 0.35970496 3 20 Zn 0.15104885 0.07761025 0.36824075 3 21 Zn 0.15062217 0.60625679 0.36041980 3 22 Zn 0.81763874 0.07752826 0.36824460 3 23 Zn 0.81817323 0.60626804 0.36056053 3 24 Zn 0.65084638 0.33526662 0.32432526 2 25 O 0.65069300 0.82784853 0.32476949 2 26 O 0.98439217 0.33710550 0.32506481 2 27 O 0.98441020 0.82902647 0.32468927 2 28 O 0.31791547 0.33529879 0.32419202 2 29 O 0.31799864 0.82789047 0.32479293 2 30 O 0.48433549 0.08314985 0.32385223 2 31 O 0.48440948 0.58386935 0.32053965 2 32 O 0.15102368 0.08372668 0.32353206 2 33 O 0.15058758 0.58367748 0.32098223 2 34 O 0.81775329 0.08380397 0.32352204 2 35 O 0.81809307 0.58376323 0.32112097 2 36 O 0.81799061 0.41283919 0.30868804 3 37 Zn 0.81763589 0.91486000 0.31019860 3 38 Zn 0.15062470 0.41286541 0.30863162 3 39 Zn 0.15112940 0.91480516 0.31015981 3 40 Zn 0.48440943 0.41306248 0.30864654 3 41 Zn 0.48436357 0.91429086 0.31020956 3 42 Zn 0.65080826 0.16198583 0.30892424 3 43 Zn 0.65184710 0.67134147 0.30682891 3 44 Zn 0.31790377 0.16189389 0.30885868 3 45 Zn 0.31696029 0.67138512 0.30689226 3 46 Zn 0.98440365 0.16317258 0.30922538 3 47 Zn 0.98433306 0.67153425 0.30704712 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31890916 0.50980825 0.40260211 1 133 Al 0.64906693 0.50974493 0.40257626 1 134 Al 0.98502977 0.51299327 0.40391533 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.6225 D Electric field for dipole correction = 0.000000 0.000000 0.001554 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.7748 -118192.0639 -118192.0832 0.0259 -3.8902 Dipole moment in unit cell = 0.0000 0.0000 -4.9828 D Electric field for dipole correction = 0.000000 0.000000 0.001377 Ry/Bohr/e siesta: 2 -118191.8468 -118191.7384 -118191.7577 0.0244 -4.0524 Dipole moment in unit cell = 0.0000 0.0000 -5.2473 D Electric field for dipole correction = 0.000000 0.000000 0.001450 Ry/Bohr/e siesta: 3 -118191.7798 -118191.8792 -118191.8985 0.0128 -3.9855 Dipole moment in unit cell = 0.0000 0.0000 -5.2666 D Electric field for dipole correction = 0.000000 0.000000 0.001456 Ry/Bohr/e siesta: 4 -118191.7677 -118191.7908 -118191.8102 0.0076 -3.9823 Dipole moment in unit cell = 0.0000 0.0000 -5.3026 D Electric field for dipole correction = 0.000000 0.000000 0.001466 Ry/Bohr/e siesta: 5 -118191.7662 -118191.7703 -118191.7897 0.0128 -3.9744 Dipole moment in unit cell = 0.0000 0.0000 -5.5347 D Electric field for dipole correction = 0.000000 0.000000 0.001530 Ry/Bohr/e siesta: 6 -118191.7623 -118191.7574 -118191.7767 0.0022 -3.9325 Dipole moment in unit cell = 0.0000 0.0000 -5.5359 D Electric field for dipole correction = 0.000000 0.000000 0.001530 Ry/Bohr/e siesta: 7 -118191.7622 -118191.7571 -118191.7765 0.0021 -3.9321 Dipole moment in unit cell = 0.0000 0.0000 -5.4648 D Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e siesta: 8 -118191.7625 -118191.7580 -118191.7774 0.0009 -3.9424 Dipole moment in unit cell = 0.0000 0.0000 -5.4584 D Electric field for dipole correction = 0.000000 0.000000 0.001509 Ry/Bohr/e siesta: 9 -118191.7623 -118191.7591 -118191.7785 0.0006 -3.9424 Dipole moment in unit cell = 0.0000 0.0000 -5.4565 D Electric field for dipole correction = 0.000000 0.000000 0.001508 Ry/Bohr/e siesta: 10 -118191.7624 -118191.7599 -118191.7793 0.0004 -3.9418 Dipole moment in unit cell = 0.0000 0.0000 -5.4628 D Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e siesta: E_KS(eV) = -118191.7608 siesta: Atomic forces (eV/Ang): 1 -0.008079 -0.081676 -0.100289 2 -0.016454 -0.069379 0.025049 3 0.000497 0.071329 0.018437 4 -0.004737 -0.102449 -0.068315 5 0.022865 -0.017880 0.019599 6 -0.004751 -0.048799 0.005616 7 0.032570 0.035707 -0.052111 8 -0.170453 0.073901 0.008825 9 -0.030776 0.026401 -0.064624 10 0.191947 0.087926 0.023207 11 -0.024959 -0.012736 0.039021 12 0.000576 -0.051795 0.007104 13 0.116716 -0.151789 0.086500 14 0.103711 0.013648 0.037286 15 0.004878 -0.067750 0.012113 16 -0.044705 0.079225 -0.015967 17 -0.121011 -0.167780 0.039460 18 -0.065256 0.020533 0.051564 19 0.003147 0.108916 0.177085 20 0.001546 0.117770 -0.053796 21 -0.033868 0.051073 0.080925 22 -0.012179 0.083569 -0.013121 23 0.031024 0.066235 0.081601 24 0.013022 0.088485 0.039672 25 0.017534 0.016483 0.089324 26 0.015467 0.009180 0.040543 27 -0.003310 -0.059835 -0.009020 28 0.000791 -0.094840 0.023604 29 -0.027252 0.009516 0.081155 30 -0.013983 0.015960 0.048548 31 0.000260 -0.004832 -0.027671 32 0.003545 -0.004439 0.043958 33 0.044384 -0.013496 0.020484 34 0.057740 -0.058409 0.003860 35 -0.043693 -0.018085 0.026669 36 -0.053379 -0.068530 -0.012216 37 -0.010503 -0.007889 0.026710 38 0.010767 -0.048207 0.062545 39 0.017539 -0.020650 0.029880 40 -0.012144 -0.044472 0.055424 41 0.014020 -0.050096 -0.023254 42 -0.000354 -0.002505 0.037822 43 -0.005362 -0.009378 -0.024229 44 -0.045132 0.026112 0.028327 45 0.007732 -0.005079 0.014642 46 0.043913 0.021149 0.016990 47 -0.001773 -0.077431 -0.026806 48 -0.005739 0.083796 0.037845 49 0.001615 0.026645 0.373383 50 -0.014673 -0.121244 0.571766 51 -0.005129 0.020322 0.348490 52 0.013771 -0.114038 0.568072 53 0.003825 0.019283 0.321435 54 0.002026 -0.116937 0.592135 55 -0.012620 0.171913 0.630940 56 0.013274 -0.056843 0.008287 57 -0.002406 0.193413 0.609171 58 -0.007218 -0.076041 -0.026523 59 0.008239 0.169909 0.611177 60 -0.009520 -0.057649 -0.017851 61 -0.003990 -0.010318 0.037891 62 0.000617 0.026788 -0.182070 63 0.008317 -0.008995 0.013183 64 -0.004151 0.024756 -0.172580 65 0.004340 -0.013793 0.033940 66 0.010844 0.032373 -0.176111 67 0.003492 -0.203511 -0.290718 68 -0.006370 0.184939 -0.207643 69 0.003378 -0.220486 -0.294427 70 0.000451 0.189858 -0.192687 71 -0.003463 -0.207365 -0.290050 72 0.008667 0.200692 -0.210652 73 0.000537 0.014721 -0.009594 74 -0.001778 -0.006404 0.104902 75 0.001431 0.014261 -0.003445 76 0.005016 -0.004466 0.109184 77 0.002513 0.014406 -0.009331 78 0.001747 -0.008945 0.098669 79 -0.000136 0.045522 0.104069 80 0.001688 -0.039189 0.054843 81 0.000173 0.046868 0.098392 82 -0.000046 -0.039000 0.052919 83 0.002640 0.045036 0.105657 84 -0.000186 -0.042345 0.061968 85 0.000142 -0.003342 0.070019 86 0.001801 0.079063 0.024305 87 -0.002640 0.001481 0.074120 88 -0.004284 0.078106 0.028165 89 0.000382 -0.005345 0.075203 90 -0.000510 0.078063 0.028004 91 0.000015 -0.031085 -0.161999 92 -0.000795 -0.005795 -0.124054 93 0.001139 -0.032995 -0.167696 94 0.001779 -0.006309 -0.123707 95 -0.002088 -0.033977 -0.169543 96 -0.001517 -0.000915 -0.122100 97 0.000387 0.032871 0.163577 98 0.001141 0.010660 0.180395 99 -0.000172 0.033599 0.164030 100 0.000047 0.011322 0.180474 101 0.000325 0.032483 0.164119 102 0.000420 0.010737 0.181237 103 0.001951 -0.014733 0.040076 104 0.001935 -0.024385 0.019305 105 -0.001080 -0.014706 0.038611 106 -0.000690 -0.023800 0.017145 107 -0.000473 -0.013710 0.039296 108 -0.000100 -0.023104 0.020637 109 -0.000155 -0.171465 -0.168353 110 -0.000021 -0.163860 -0.182611 111 -0.000017 -0.170479 -0.168538 112 -0.000135 -0.163382 -0.182052 113 -0.000900 -0.169848 -0.169251 114 -0.000769 -0.164064 -0.182593 115 -0.000257 0.057614 -0.208991 116 -0.001031 0.079800 -0.204413 117 -0.000367 0.057255 -0.207931 118 -0.000768 0.078091 -0.205519 119 0.000315 0.055101 -0.209725 120 -0.000069 0.079324 -0.204033 121 -0.000090 0.070371 -0.343080 122 -0.000159 0.062410 -0.338189 123 0.000003 0.071287 -0.337503 124 0.000233 0.063314 -0.334863 125 -0.000006 0.069728 -0.351008 126 0.000131 0.061110 -0.349549 127 -0.000021 -0.029287 -0.204502 128 0.000025 -0.030716 -0.206629 129 0.000035 -0.030133 -0.209442 130 -0.000044 -0.031170 -0.208832 131 0.000001 -0.028175 -0.196204 132 -0.000046 -0.029099 -0.195022 133 -0.047689 0.064717 0.015257 134 0.049784 0.072715 0.021517 135 0.009338 0.037559 -0.015655 ---------------------------------------- Tot 0.027692 -0.226253 -0.531325 ---------------------------------------- Max 0.630940 Res 0.120985 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.191947 constrained Stress-tensor-Voigt (kbar): -18.54 -17.27 -9.70 -0.00 -0.64 -0.00 (Free)E + p*V (eV/cell) -118141.5939 Target enthalpy (eV/cell) -118191.7802 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.322 0.909 0.020 0.213 0.331 0.214 0.070 0.038 0.095 0.098 0.064 0.090 0.092 0.090 134 2.315 0.899 0.020 0.214 0.325 0.212 0.071 0.038 0.096 0.099 0.064 0.090 0.094 0.092 135 2.350 0.951 0.019 0.212 0.344 0.222 0.066 0.036 0.086 0.093 0.062 0.089 0.086 0.085 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.671 1.812 -0.016 1.775 1.703 1.608 -0.094 -0.078 -0.061 0.005 0.005 0.003 0.003 0.005 2 6.790 1.847 -0.032 1.672 1.899 1.669 -0.083 -0.144 -0.070 0.007 0.006 0.004 0.007 0.006 3 6.770 1.854 -0.032 1.608 1.895 1.703 -0.064 -0.139 -0.086 0.005 0.006 0.004 0.006 0.007 4 6.767 1.833 -0.031 1.793 1.695 1.732 -0.114 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 5 6.766 1.858 -0.033 1.607 1.884 1.705 -0.063 -0.136 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.769 1.832 -0.031 1.795 1.698 1.730 -0.114 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 7 6.663 1.814 -0.016 1.774 1.697 1.603 -0.094 -0.077 -0.059 0.005 0.005 0.003 0.003 0.005 8 6.794 1.845 -0.031 1.675 1.906 1.669 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 9 6.666 1.816 -0.018 1.774 1.700 1.605 -0.095 -0.078 -0.060 0.006 0.005 0.003 0.003 0.005 10 6.794 1.845 -0.031 1.675 1.906 1.669 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 11 6.767 1.858 -0.033 1.608 1.884 1.705 -0.063 -0.136 -0.086 0.005 0.006 0.005 0.007 0.007 12 6.769 1.832 -0.031 1.795 1.698 1.730 -0.114 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 25 6.802 1.861 -0.044 1.801 1.698 1.759 -0.111 -0.094 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.798 1.859 -0.041 1.744 1.744 1.765 -0.098 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 27 6.799 1.861 -0.043 1.801 1.698 1.756 -0.110 -0.094 -0.100 0.006 0.007 0.006 0.007 0.006 28 6.797 1.858 -0.041 1.743 1.747 1.761 -0.098 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.804 1.861 -0.045 1.801 1.699 1.760 -0.111 -0.094 -0.101 0.007 0.007 0.006 0.007 0.006 30 6.798 1.859 -0.041 1.744 1.744 1.766 -0.098 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.796 1.860 -0.041 1.742 1.767 1.738 -0.099 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.821 1.862 -0.047 1.775 1.718 1.788 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.800 1.860 -0.042 1.743 1.771 1.738 -0.099 -0.109 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.821 1.861 -0.046 1.778 1.716 1.788 -0.108 -0.094 -0.109 0.007 0.007 0.006 0.008 0.007 35 6.800 1.860 -0.042 1.742 1.772 1.738 -0.099 -0.109 -0.095 0.006 0.007 0.006 0.007 0.006 36 6.820 1.861 -0.046 1.778 1.714 1.788 -0.108 -0.093 -0.109 0.007 0.007 0.006 0.008 0.007 49 6.830 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.817 1.855 -0.041 1.765 1.756 1.760 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 51 6.830 1.854 -0.043 1.777 1.750 1.774 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.765 1.756 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.831 1.854 -0.043 1.778 1.752 1.773 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.765 1.756 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 55 6.817 1.856 -0.042 1.758 1.758 1.766 -0.102 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.836 1.856 -0.045 1.776 1.760 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.815 1.856 -0.042 1.757 1.757 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.835 1.855 -0.044 1.776 1.759 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.818 1.856 -0.042 1.758 1.758 1.766 -0.102 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.776 1.760 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.293 0.468 0.252 1.982 1.966 1.967 1.983 1.963 0.006 0.009 0.010 0.007 0.005 0.240 0.242 0.193 14 11.215 0.365 0.242 1.969 1.983 1.975 1.978 1.972 0.005 0.003 0.008 0.007 0.006 0.198 0.240 0.265 15 11.289 0.469 0.242 1.982 1.969 1.968 1.983 1.963 0.006 0.009 0.010 0.006 0.005 0.241 0.243 0.193 16 11.208 0.360 0.241 1.968 1.983 1.974 1.978 1.972 0.005 0.003 0.007 0.007 0.006 0.199 0.240 0.263 17 11.291 0.465 0.253 1.982 1.966 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.240 0.242 0.193 18 11.215 0.365 0.242 1.969 1.983 1.975 1.978 1.972 0.005 0.003 0.008 0.007 0.006 0.199 0.240 0.264 19 11.191 0.355 0.228 1.975 1.980 1.975 1.981 1.972 0.006 0.005 0.007 0.004 0.006 0.238 0.231 0.229 20 11.178 0.364 0.277 1.979 1.978 1.964 1.973 1.976 0.004 0.007 0.008 0.009 0.005 0.190 0.218 0.228 21 11.189 0.356 0.225 1.975 1.980 1.975 1.981 1.972 0.006 0.005 0.007 0.004 0.006 0.237 0.230 0.229 22 11.176 0.368 0.272 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.193 0.216 0.225 23 11.189 0.357 0.225 1.975 1.980 1.975 1.981 1.972 0.006 0.005 0.007 0.004 0.006 0.237 0.230 0.229 24 11.176 0.369 0.271 1.978 1.978 1.964 1.974 1.977 0.004 0.007 0.008 0.008 0.005 0.192 0.216 0.225 37 11.175 0.355 0.225 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.229 38 11.215 0.408 0.198 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.228 39 11.173 0.352 0.226 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.229 40 11.215 0.408 0.199 1.977 1.979 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.237 0.227 0.228 41 11.170 0.348 0.228 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.225 0.229 0.228 42 11.218 0.410 0.198 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.237 0.227 0.229 43 11.212 0.398 0.208 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.222 0.228 0.242 44 11.177 0.320 0.250 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.235 0.235 0.227 45 11.212 0.396 0.209 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.221 0.228 0.242 46 11.177 0.318 0.251 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.227 47 11.212 0.401 0.205 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.221 0.227 0.242 48 11.178 0.321 0.249 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.236 0.235 0.227 61 11.171 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.231 63 11.171 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.171 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 67 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.178 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 69 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.178 0.345 0.229 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 71 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 72 11.178 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 cgvc: Finished line minimization 11. Mean atomic displacement = 0.0132 * Maximum dynamic memory allocated = 329 MB siesta: ============================== Begin CG move = 29 ============================== outcoor: Atomic coordinates (fractional): 0.48429657 0.44213820 0.38843634 2 1 O 0.48432443 0.90917125 0.37999773 2 2 O 0.98432104 0.16432096 0.37984978 2 3 O 0.98455386 0.64729631 0.38263099 2 4 O 0.65114390 0.16272920 0.38067204 2 5 O 0.65066523 0.64648979 0.38250013 2 6 O 0.81805766 0.44390477 0.38926862 2 7 O 0.81755530 0.90986377 0.37931415 2 8 O 0.15073450 0.44339892 0.38858863 2 9 O 0.15125706 0.91013171 0.37939425 2 10 O 0.31762686 0.16267494 0.38067945 2 11 O 0.31790137 0.64653888 0.38243010 2 12 O 0.64986791 0.31245689 0.36514834 3 13 Zn 0.65159240 0.83857208 0.36841590 3 14 Zn 0.98449463 0.31814105 0.36568668 3 15 Zn 0.98435028 0.83790831 0.36875165 3 16 Zn 0.31863662 0.31159459 0.36477246 3 17 Zn 0.31715920 0.83856537 0.36848277 3 18 Zn 0.48439822 0.07701315 0.36918713 3 19 Zn 0.48432872 0.61358645 0.35981925 3 20 Zn 0.15061780 0.07805805 0.36842742 3 21 Zn 0.15092105 0.60585977 0.36031402 3 22 Zn 0.81806835 0.07786697 0.36844358 3 23 Zn 0.81787371 0.60597408 0.36054415 3 24 Zn 0.65102365 0.33515045 0.32456985 2 25 O 0.65085487 0.82795691 0.32479234 2 26 O 0.98438233 0.33620697 0.32505434 2 27 O 0.98440682 0.82917730 0.32494787 2 28 O 0.31767993 0.33510749 0.32439707 2 29 O 0.31785088 0.82804822 0.32483574 2 30 O 0.48429215 0.08305248 0.32401907 2 31 O 0.48443261 0.58354123 0.32068334 2 32 O 0.15169430 0.08352527 0.32379030 2 33 O 0.15069481 0.58350565 0.32092514 2 34 O 0.81713872 0.08352262 0.32380638 2 35 O 0.81802032 0.58352641 0.32107212 2 36 O 0.81808549 0.41253163 0.30877649 3 37 Zn 0.81763560 0.91451581 0.31042978 3 38 Zn 0.15048151 0.41254127 0.30872549 3 39 Zn 0.15112556 0.91450363 0.31038490 3 40 Zn 0.48449496 0.41286788 0.30867566 3 41 Zn 0.48435863 0.91409819 0.31040164 3 42 Zn 0.65058850 0.16198013 0.30894059 3 43 Zn 0.65160595 0.67150448 0.30687288 3 44 Zn 0.31813672 0.16189771 0.30891527 3 45 Zn 0.31720252 0.67155880 0.30693458 3 46 Zn 0.98438748 0.16075044 0.30922987 3 47 Zn 0.98430024 0.67216778 0.30714528 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31911994 0.50983305 0.40260088 1 133 Al 0.64866947 0.50985071 0.40260108 1 134 Al 0.98516082 0.51351775 0.40389556 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 30 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 -5.1929 D Electric field for dipole correction = 0.000000 0.000000 0.001435 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.7912 -118191.6210 -118191.6404 0.0250 -4.0012 Dipole moment in unit cell = 0.0000 0.0000 -6.6443 D Electric field for dipole correction = 0.000000 0.000000 0.001836 Ry/Bohr/e siesta: 2 -118191.8130 -118191.7595 -118191.7788 0.0289 -3.7515 Dipole moment in unit cell = 0.0000 0.0000 -5.7222 D Electric field for dipole correction = 0.000000 0.000000 0.001582 Ry/Bohr/e siesta: 3 -118191.7825 -118191.6789 -118191.6982 0.0154 -3.9095 Dipole moment in unit cell = 0.0000 0.0000 -5.7399 D Electric field for dipole correction = 0.000000 0.000000 0.001587 Ry/Bohr/e siesta: 4 -118191.7828 -118191.7076 -118191.7269 0.0109 -3.9059 Dipole moment in unit cell = 0.0000 0.0000 -5.4174 D Electric field for dipole correction = 0.000000 0.000000 0.001497 Ry/Bohr/e siesta: 5 -118191.7846 -118191.7548 -118191.7742 0.0040 -3.9601 Dipole moment in unit cell = 0.0000 0.0000 -5.4603 D Electric field for dipole correction = 0.000000 0.000000 0.001509 Ry/Bohr/e siesta: 6 -118191.7834 -118191.7756 -118191.7950 0.0010 -3.9509 Dipole moment in unit cell = 0.0000 0.0000 -5.4521 D Electric field for dipole correction = 0.000000 0.000000 0.001507 Ry/Bohr/e siesta: 7 -118191.7834 -118191.7778 -118191.7971 0.0011 -3.9520 Dipole moment in unit cell = 0.0000 0.0000 -5.4667 D Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e siesta: 8 -118191.7831 -118191.7815 -118191.8009 0.0005 -3.9493 Dipole moment in unit cell = 0.0000 0.0000 -5.4685 D Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e siesta: 9 -118191.7831 -118191.7816 -118191.8009 0.0005 -3.9490 Dipole moment in unit cell = 0.0000 0.0000 -5.4671 D Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e siesta: 10 -118191.7831 -118191.7824 -118191.8018 0.0005 -3.9502 Dipole moment in unit cell = 0.0000 0.0000 -5.4682 D Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e siesta: E_KS(eV) = -118191.7825 siesta: Atomic forces (eV/Ang): 1 -0.008092 -0.077718 -0.054455 2 0.031037 -0.092478 -0.048854 3 -0.006062 0.037882 0.046648 4 0.010259 -0.002569 -0.082576 5 0.028162 -0.126481 0.070783 6 -0.004517 -0.019369 -0.034327 7 -0.006310 0.028554 -0.030682 8 0.059232 0.108595 0.056913 9 -0.001141 0.013885 -0.011137 10 -0.097010 0.086990 0.041881 11 -0.022106 -0.111658 0.078266 12 -0.009648 -0.037426 -0.038019 13 0.089374 -0.034803 -0.036447 14 -0.233390 -0.016926 0.051285 15 0.001449 0.010313 0.064266 16 0.056281 0.018811 0.122948 17 -0.086094 0.021464 0.015879 18 0.189780 -0.020023 0.062423 19 -0.000541 0.040262 0.219140 20 0.004344 0.144135 -0.058375 21 0.032211 -0.031993 0.127985 22 -0.036097 0.125708 -0.005654 23 -0.028840 0.021247 0.127395 24 0.026901 0.099488 0.014817 25 -0.011329 0.004670 0.087196 26 -0.001477 -0.022670 0.081103 27 -0.003951 -0.077103 -0.060033 28 0.001833 -0.092817 0.040601 29 0.013305 0.013880 0.057616 30 0.000641 -0.026203 0.078847 31 0.012064 0.001520 -0.021900 32 -0.001596 0.023324 -0.001021 33 0.001878 -0.028908 -0.013296 34 0.040152 -0.030290 -0.036334 35 -0.015791 -0.028892 -0.019477 36 -0.041195 -0.025819 -0.002755 37 -0.019797 0.013729 -0.016563 38 0.003646 -0.016813 0.052234 39 0.030231 0.003387 0.001022 40 -0.001511 -0.019589 0.055285 41 -0.001029 -0.050525 0.018346 42 -0.002943 0.057349 0.045847 43 0.014734 -0.010517 -0.001104 44 -0.024492 -0.036774 0.006996 45 -0.010224 -0.012996 -0.022133 46 0.032905 -0.037695 -0.006978 47 -0.001970 0.319173 -0.025631 48 -0.005144 -0.074037 -0.042582 49 -0.004592 0.017276 0.401932 50 -0.006191 -0.116173 0.642235 51 0.000100 0.012203 0.380190 52 0.004655 -0.109735 0.638105 53 0.004369 0.012229 0.352984 54 0.002725 -0.117056 0.639077 55 -0.010731 0.171885 0.656278 56 0.006728 -0.056254 0.035835 57 -0.003838 0.165364 0.642313 58 -0.007143 -0.063737 0.029188 59 0.007821 0.169467 0.640237 60 -0.002851 -0.056941 0.009718 61 -0.006311 -0.021402 0.029692 62 0.003420 0.022333 -0.168949 63 0.005072 -0.024047 0.015281 64 -0.004050 0.029965 -0.173195 65 0.009914 -0.022930 0.027619 66 0.007845 0.027304 -0.162941 67 -0.007260 -0.198264 -0.289671 68 -0.002881 0.190447 -0.200238 69 0.003936 -0.209758 -0.278371 70 0.000579 0.190844 -0.193079 71 0.006830 -0.199008 -0.291210 72 0.005057 0.205784 -0.203424 73 -0.000031 0.016836 -0.007865 74 -0.002193 -0.006619 0.103139 75 0.001938 0.016686 -0.002793 76 0.005004 -0.006168 0.109825 77 0.002605 0.016224 -0.008355 78 0.002110 -0.009019 0.096921 79 0.001312 0.044669 0.104084 80 0.001203 -0.039113 0.052153 81 0.000023 0.044083 0.098253 82 -0.000080 -0.038160 0.049614 83 0.001326 0.043659 0.106567 84 0.000375 -0.042201 0.059181 85 0.000407 -0.002958 0.068670 86 0.001832 0.079647 0.025496 87 -0.002597 0.001617 0.073378 88 -0.005031 0.078841 0.028752 89 0.000073 -0.005376 0.073628 90 0.000209 0.078819 0.028641 91 -0.000051 -0.030146 -0.161010 92 -0.001009 -0.007467 -0.123112 93 0.001487 -0.031935 -0.166818 94 0.001989 -0.008262 -0.122829 95 -0.002366 -0.033633 -0.170209 96 -0.001515 -0.002375 -0.120696 97 0.000415 0.032885 0.163900 98 0.001316 0.010426 0.180115 99 -0.000232 0.033541 0.164404 100 0.000034 0.011101 0.179914 101 0.000382 0.032523 0.164537 102 0.000256 0.010492 0.180957 103 0.001912 -0.015081 0.040309 104 0.001904 -0.023961 0.019138 105 -0.001029 -0.014929 0.038840 106 -0.000669 -0.023466 0.017070 107 -0.000481 -0.014004 0.039459 108 -0.000065 -0.022721 0.020387 109 -0.000200 -0.171607 -0.168468 110 -0.000032 -0.163457 -0.182551 111 -0.000007 -0.170681 -0.168668 112 -0.000230 -0.162979 -0.181834 113 -0.000870 -0.170032 -0.169438 114 -0.000663 -0.163630 -0.182371 115 -0.000228 0.057626 -0.209044 116 -0.001008 0.079540 -0.204164 117 -0.000352 0.057258 -0.208033 118 -0.000732 0.077891 -0.205363 119 0.000274 0.055087 -0.209764 120 -0.000128 0.079135 -0.203877 121 -0.000078 0.070443 -0.342504 122 -0.000153 0.062522 -0.337738 123 -0.000016 0.071378 -0.336931 124 0.000206 0.063420 -0.334427 125 -0.000020 0.069800 -0.350442 126 0.000162 0.061225 -0.349123 127 -0.000020 -0.029376 -0.205062 128 0.000025 -0.030769 -0.207208 129 0.000036 -0.030222 -0.210006 130 -0.000052 -0.031223 -0.209410 131 -0.000002 -0.028267 -0.196767 132 -0.000039 -0.029156 -0.195600 133 -0.082085 0.027546 0.004688 134 0.085983 0.033991 0.018645 135 0.012876 -0.032313 -0.025967 ---------------------------------------- Tot 0.034736 -0.121323 -0.032779 ---------------------------------------- Max 0.656278 Res 0.125767 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.319173 constrained Stress-tensor-Voigt (kbar): -18.38 -17.41 -9.26 0.00 -0.53 -0.01 (Free)E + p*V (eV/cell) -118142.1107 Target enthalpy (eV/cell) -118191.8019 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.325 0.912 0.020 0.213 0.333 0.215 0.070 0.038 0.094 0.098 0.063 0.089 0.092 0.089 134 2.318 0.902 0.020 0.214 0.327 0.213 0.070 0.038 0.096 0.099 0.064 0.090 0.093 0.091 135 2.348 0.951 0.019 0.212 0.346 0.222 0.066 0.036 0.085 0.092 0.061 0.089 0.085 0.085 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.671 1.813 -0.017 1.775 1.706 1.608 -0.094 -0.078 -0.061 0.005 0.005 0.003 0.003 0.005 2 6.788 1.847 -0.031 1.672 1.897 1.669 -0.083 -0.143 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.771 1.854 -0.032 1.611 1.894 1.702 -0.064 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 4 6.770 1.833 -0.031 1.795 1.697 1.733 -0.115 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 5 6.768 1.858 -0.033 1.609 1.884 1.705 -0.062 -0.136 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.770 1.832 -0.031 1.795 1.698 1.731 -0.114 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 7 6.663 1.814 -0.016 1.774 1.698 1.603 -0.095 -0.077 -0.059 0.005 0.005 0.003 0.003 0.005 8 6.795 1.845 -0.031 1.676 1.906 1.668 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.007 0.006 9 6.667 1.817 -0.018 1.774 1.702 1.605 -0.096 -0.078 -0.061 0.006 0.005 0.003 0.003 0.005 10 6.794 1.845 -0.031 1.676 1.905 1.669 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.007 0.006 11 6.768 1.859 -0.033 1.610 1.881 1.705 -0.063 -0.136 -0.086 0.005 0.006 0.005 0.007 0.007 12 6.769 1.832 -0.031 1.795 1.698 1.730 -0.114 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 25 6.800 1.861 -0.044 1.800 1.697 1.758 -0.111 -0.094 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.799 1.859 -0.041 1.745 1.746 1.764 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 27 6.799 1.861 -0.043 1.802 1.696 1.755 -0.111 -0.093 -0.100 0.006 0.007 0.006 0.007 0.006 28 6.798 1.859 -0.041 1.743 1.748 1.762 -0.098 -0.106 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.803 1.861 -0.044 1.801 1.698 1.760 -0.111 -0.094 -0.101 0.006 0.007 0.006 0.007 0.006 30 6.799 1.859 -0.041 1.745 1.746 1.764 -0.098 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.793 1.860 -0.041 1.740 1.765 1.737 -0.099 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.821 1.862 -0.046 1.775 1.718 1.789 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.800 1.860 -0.042 1.745 1.769 1.738 -0.100 -0.109 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.821 1.861 -0.046 1.777 1.716 1.788 -0.108 -0.093 -0.109 0.007 0.007 0.006 0.008 0.007 35 6.799 1.860 -0.042 1.745 1.769 1.738 -0.100 -0.109 -0.095 0.006 0.007 0.006 0.007 0.006 36 6.819 1.861 -0.046 1.776 1.715 1.788 -0.108 -0.093 -0.109 0.007 0.007 0.006 0.007 0.007 49 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.815 1.855 -0.041 1.764 1.755 1.760 -0.103 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.830 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.764 1.755 1.760 -0.104 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 53 6.831 1.854 -0.043 1.778 1.751 1.773 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.816 1.855 -0.041 1.764 1.755 1.760 -0.103 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 55 6.817 1.856 -0.042 1.758 1.757 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.836 1.856 -0.045 1.776 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.815 1.856 -0.042 1.757 1.756 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.834 1.855 -0.044 1.776 1.759 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.817 1.856 -0.042 1.758 1.758 1.766 -0.102 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.290 0.463 0.254 1.982 1.965 1.967 1.983 1.963 0.006 0.009 0.010 0.006 0.005 0.239 0.243 0.193 14 11.214 0.364 0.243 1.969 1.983 1.975 1.977 1.972 0.005 0.003 0.008 0.007 0.006 0.198 0.240 0.265 15 11.287 0.465 0.243 1.982 1.968 1.967 1.983 1.963 0.006 0.009 0.010 0.006 0.005 0.241 0.243 0.194 16 11.209 0.365 0.239 1.968 1.984 1.975 1.978 1.972 0.005 0.003 0.007 0.007 0.006 0.199 0.239 0.262 17 11.288 0.460 0.256 1.983 1.965 1.967 1.983 1.963 0.006 0.009 0.010 0.006 0.005 0.239 0.243 0.193 18 11.213 0.364 0.242 1.969 1.983 1.975 1.977 1.972 0.005 0.003 0.008 0.007 0.006 0.199 0.240 0.265 19 11.192 0.357 0.227 1.975 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.006 0.238 0.230 0.229 20 11.176 0.361 0.278 1.979 1.978 1.964 1.973 1.976 0.003 0.007 0.008 0.009 0.005 0.190 0.218 0.228 21 11.189 0.354 0.227 1.975 1.980 1.975 1.981 1.972 0.006 0.005 0.007 0.004 0.006 0.238 0.230 0.229 22 11.175 0.368 0.272 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.193 0.216 0.224 23 11.188 0.354 0.226 1.975 1.980 1.975 1.981 1.972 0.006 0.005 0.007 0.004 0.006 0.237 0.230 0.229 24 11.176 0.369 0.271 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.193 0.216 0.225 37 11.176 0.357 0.223 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.229 38 11.216 0.409 0.198 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.228 39 11.174 0.354 0.225 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.229 40 11.216 0.409 0.198 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.228 41 11.172 0.352 0.225 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.225 0.229 0.228 42 11.218 0.412 0.197 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.228 43 11.214 0.400 0.206 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.222 0.228 0.242 44 11.178 0.322 0.249 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.227 45 11.213 0.397 0.208 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.222 0.229 0.242 46 11.178 0.320 0.250 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.227 47 11.214 0.405 0.204 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.006 0.006 0.221 0.227 0.241 48 11.179 0.324 0.247 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.227 61 11.172 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.163 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.231 63 11.172 0.332 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.172 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.163 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.231 67 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 71 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 72 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 330 MB siesta: ============================== Begin CG move = 30 ============================== outcoor: Atomic coordinates (fractional): 0.48430033 0.44196982 0.38797543 2 1 O 0.48421496 0.90822474 0.38031947 2 2 O 0.98433000 0.16520075 0.38020118 2 3 O 0.98455730 0.64677744 0.38241079 2 4 O 0.65132467 0.16200414 0.38121235 2 5 O 0.65069308 0.64662748 0.38268527 2 6 O 0.81840122 0.44474993 0.38895441 2 7 O 0.81626460 0.91041167 0.37964901 2 8 O 0.15043292 0.44397451 0.38813531 2 9 O 0.15271126 0.91086636 0.37973596 2 10 O 0.31739777 0.16201529 0.38130673 2 11 O 0.31776356 0.64674289 0.38261115 2 12 O 0.65030791 0.31030521 0.36563999 3 13 Zn 0.65294607 0.83853098 0.36853793 3 14 Zn 0.98457037 0.31787177 0.36551373 3 15 Zn 0.98400177 0.83892212 0.36916898 3 16 Zn 0.31798677 0.30901472 0.36507288 3 17 Zn 0.31612091 0.83854510 0.36865802 3 18 Zn 0.48437527 0.07681951 0.36989588 3 19 Zn 0.48428108 0.61284245 0.36000212 3 20 Zn 0.14992812 0.07877454 0.36872610 3 21 Zn 0.15139926 0.60522454 0.36014478 3 22 Zn 0.81875572 0.07840889 0.36876195 3 23 Zn 0.81739449 0.60550373 0.36051794 3 24 Zn 0.65130728 0.33496458 0.32496118 2 25 O 0.65111387 0.82813031 0.32482890 2 26 O 0.98436658 0.33476933 0.32503761 2 27 O 0.98440142 0.82941863 0.32536163 2 28 O 0.31730307 0.33480142 0.32472515 2 29 O 0.31761446 0.82830061 0.32490423 2 30 O 0.48422280 0.08289667 0.32428599 2 31 O 0.48446963 0.58301622 0.32091324 2 32 O 0.15276728 0.08320300 0.32420348 2 33 O 0.15086638 0.58323073 0.32083379 2 34 O 0.81615541 0.08307245 0.32426132 2 35 O 0.81790392 0.58314750 0.32099397 2 36 O 0.81823731 0.41203953 0.30891800 3 37 Zn 0.81763513 0.91396510 0.31079965 3 38 Zn 0.15025240 0.41202265 0.30887570 3 39 Zn 0.15111942 0.91402119 0.31074505 3 40 Zn 0.48463181 0.41255652 0.30872225 3 41 Zn 0.48435072 0.91378991 0.31070896 3 42 Zn 0.65023689 0.16197100 0.30896677 3 43 Zn 0.65122011 0.67176531 0.30694323 3 44 Zn 0.31850944 0.16190382 0.30900581 3 45 Zn 0.31759009 0.67183670 0.30700230 3 46 Zn 0.98436159 0.15687502 0.30923705 3 47 Zn 0.98424773 0.67318142 0.30730234 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31945720 0.50987272 0.40259891 1 133 Al 0.64803353 0.51001995 0.40264079 1 134 Al 0.98537048 0.51435693 0.40386393 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.9470 D Electric field for dipole correction = 0.000000 0.000000 0.001367 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.7697 -118191.4961 -118191.5155 0.0319 -4.0630 Dipole moment in unit cell = 0.0000 0.0000 -7.6670 D Electric field for dipole correction = 0.000000 0.000000 0.002119 Ry/Bohr/e siesta: 2 -118191.8447 -118191.6909 -118191.7103 0.0558 -3.6014 Dipole moment in unit cell = 0.0000 0.0000 -6.0079 D Electric field for dipole correction = 0.000000 0.000000 0.001661 Ry/Bohr/e siesta: 3 -118191.7508 -118191.5912 -118191.6164 0.0175 -3.8782 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: 4 -118191.7515 -118191.6016 -118191.6210 0.0160 -3.8698 Dipole moment in unit cell = 0.0000 0.0000 -5.3681 D Electric field for dipole correction = 0.000000 0.000000 0.001484 Ry/Bohr/e siesta: 5 -118191.7536 -118191.7123 -118191.7316 0.0051 -3.9846 Dipole moment in unit cell = 0.0000 0.0000 -5.4512 D Electric field for dipole correction = 0.000000 0.000000 0.001507 Ry/Bohr/e siesta: 6 -118191.7526 -118191.7150 -118191.7344 0.0043 -3.9701 Dipole moment in unit cell = 0.0000 0.0000 -5.4328 D Electric field for dipole correction = 0.000000 0.000000 0.001502 Ry/Bohr/e siesta: 7 -118191.7499 -118191.7394 -118191.7587 0.0018 -3.9704 Dipole moment in unit cell = 0.0000 0.0000 -5.4373 D Electric field for dipole correction = 0.000000 0.000000 0.001503 Ry/Bohr/e siesta: 8 -118191.7498 -118191.7402 -118191.7596 0.0016 -3.9697 Dipole moment in unit cell = 0.0000 0.0000 -5.4674 D Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e siesta: 9 -118191.7493 -118191.7448 -118191.7642 0.0008 -3.9644 Dipole moment in unit cell = 0.0000 0.0000 -5.4701 D Electric field for dipole correction = 0.000000 0.000000 0.001512 Ry/Bohr/e siesta: 10 -118191.7492 -118191.7465 -118191.7659 0.0005 -3.9653 Dipole moment in unit cell = 0.0000 0.0000 -5.4686 D Electric field for dipole correction = 0.000000 0.000000 0.001512 Ry/Bohr/e siesta: 11 -118191.7492 -118191.7468 -118191.7662 0.0007 -3.9658 Dipole moment in unit cell = 0.0000 0.0000 -5.4670 D Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e siesta: 12 -118191.7492 -118191.7477 -118191.7671 0.0002 -3.9662 Dipole moment in unit cell = 0.0000 0.0000 -5.4660 D Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e siesta: E_KS(eV) = -118191.7479 siesta: Atomic forces (eV/Ang): 1 -0.006200 -0.076746 0.011775 2 0.103559 -0.126784 -0.182001 3 -0.016652 -0.006268 0.066745 4 0.033657 0.166807 -0.102547 5 0.037330 -0.315931 0.208613 6 -0.003577 0.028122 -0.096203 7 -0.056963 0.003396 0.028466 8 0.422901 0.173251 0.127724 9 0.035706 -0.020550 0.079795 10 -0.545929 0.095158 0.062446 11 -0.018449 -0.280032 0.210323 12 -0.023645 -0.018000 -0.108904 13 0.045777 0.453565 -0.347060 14 -0.713484 -0.073012 0.068578 15 -0.005406 0.132235 0.153919 16 0.197909 -0.086724 0.289113 17 -0.022548 0.613212 -0.116227 18 0.551490 -0.098786 0.085209 19 -0.005816 -0.098952 0.008049 20 0.005012 0.156526 -0.045484 21 0.146931 -0.180101 0.235427 22 -0.068920 0.192546 0.052906 23 -0.137989 -0.075697 0.240571 24 0.061555 0.123263 -0.007609 25 -0.058584 -0.018038 0.103974 26 -0.031073 -0.075419 0.146367 27 -0.004605 -0.109180 -0.141021 28 0.003870 -0.086125 0.071701 29 0.078893 0.018616 0.040922 30 0.026304 -0.094702 0.127949 31 0.030869 0.014568 -0.022601 32 -0.009290 0.068522 -0.070724 33 -0.067344 -0.049008 -0.085677 34 0.011748 0.013486 -0.102906 35 0.033448 -0.041870 -0.112048 36 -0.020586 0.041799 0.010848 37 -0.035494 0.047920 -0.070544 38 0.000838 0.064991 -0.032695 39 0.037021 0.050936 -0.074217 40 0.001257 0.049760 -0.010650 41 -0.019223 -0.056758 0.093240 42 -0.005737 0.144799 -0.012582 43 0.033009 -0.004603 0.030793 44 0.014511 -0.140445 -0.034579 45 -0.025840 -0.009035 -0.044290 46 0.008490 -0.133805 -0.060439 47 -0.000713 0.287725 -0.027135 48 0.001283 -0.242291 -0.156121 49 -0.013578 0.002501 0.446135 50 0.006215 -0.108762 0.745039 51 0.007650 -0.000593 0.429158 52 -0.008759 -0.103675 0.740295 53 0.005255 0.001276 0.401843 54 0.003807 -0.117567 0.708292 55 -0.007944 0.171575 0.695403 56 -0.003679 -0.054776 0.079300 57 -0.005978 0.119647 0.696762 58 -0.007005 -0.044409 0.115183 59 0.007409 0.168708 0.685077 60 0.007777 -0.055294 0.053314 61 -0.009635 -0.038479 0.017187 62 0.007920 0.015714 -0.147687 63 -0.000062 -0.047467 0.018840 64 -0.003866 0.037878 -0.173921 65 0.018323 -0.037108 0.018077 66 0.002981 0.019748 -0.141598 67 -0.023984 -0.190201 -0.287481 68 0.002748 0.198709 -0.189743 69 0.004772 -0.192279 -0.253930 70 0.000768 0.192257 -0.194215 71 0.022885 -0.185924 -0.292441 72 -0.000726 0.213382 -0.193102 73 -0.001195 0.020156 -0.005072 74 -0.002811 -0.006913 0.100562 75 0.002703 0.020401 -0.001493 76 0.005019 -0.008759 0.110949 77 0.002916 0.019109 -0.006771 78 0.002652 -0.009043 0.094324 79 0.003540 0.043273 0.104305 80 0.000326 -0.038934 0.048064 81 -0.000219 0.039562 0.098228 82 -0.000158 -0.036936 0.044483 83 -0.000646 0.041416 0.108113 84 0.001329 -0.041897 0.054955 85 0.000832 -0.002403 0.066475 86 0.001889 0.080560 0.027310 87 -0.002564 0.001805 0.072081 88 -0.006205 0.080003 0.029600 89 -0.000384 -0.005448 0.070994 90 0.001337 0.080029 0.029563 91 -0.000150 -0.028656 -0.159586 92 -0.001332 -0.010095 -0.121797 93 0.002037 -0.030249 -0.165586 94 0.002314 -0.011338 -0.121636 95 -0.002822 -0.033092 -0.171396 96 -0.001525 -0.004713 -0.118645 97 0.000427 0.032964 0.164310 98 0.001592 0.010110 0.179596 99 -0.000312 0.033449 0.164902 100 0.000006 0.010817 0.178930 101 0.000447 0.032630 0.165132 102 0.000010 0.010186 0.180430 103 0.001830 -0.015599 0.040542 104 0.001807 -0.023267 0.018801 105 -0.000954 -0.015300 0.039071 106 -0.000679 -0.022907 0.016824 107 -0.000465 -0.014494 0.039548 108 -0.000025 -0.022099 0.019942 109 -0.000267 -0.172012 -0.168747 110 -0.000050 -0.163020 -0.182529 111 0.000009 -0.171182 -0.168989 112 -0.000380 -0.162525 -0.181538 113 -0.000821 -0.170518 -0.169847 114 -0.000492 -0.163134 -0.182080 115 -0.000179 0.057787 -0.209133 116 -0.000966 0.079343 -0.203847 117 -0.000337 0.057415 -0.208219 118 -0.000677 0.077785 -0.205168 119 0.000211 0.055214 -0.209851 120 -0.000223 0.079038 -0.203679 121 -0.000063 0.070462 -0.342302 122 -0.000148 0.062571 -0.337716 123 -0.000025 0.071409 -0.336755 124 0.000170 0.063476 -0.334426 125 -0.000033 0.069839 -0.350268 126 0.000220 0.061272 -0.349131 127 -0.000018 -0.029412 -0.205193 128 0.000025 -0.030764 -0.207366 129 0.000038 -0.030256 -0.210139 130 -0.000063 -0.031221 -0.209568 131 -0.000006 -0.028305 -0.196900 132 -0.000027 -0.029158 -0.195759 133 -0.131707 -0.033163 -0.015363 134 0.134529 -0.029424 0.013811 135 0.020762 -0.144242 -0.041806 ---------------------------------------- Tot 0.062647 -0.021188 0.250527 ---------------------------------------- Max 0.745039 Res 0.156526 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.713484 constrained Stress-tensor-Voigt (kbar): -18.21 -17.62 -8.87 0.00 -0.33 -0.01 (Free)E + p*V (eV/cell) -118142.4697 Target enthalpy (eV/cell) -118191.7673 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.329 0.918 0.019 0.213 0.336 0.216 0.069 0.038 0.093 0.098 0.063 0.089 0.090 0.088 134 2.322 0.907 0.020 0.213 0.330 0.215 0.070 0.038 0.095 0.098 0.063 0.090 0.091 0.090 135 2.343 0.950 0.019 0.211 0.348 0.222 0.065 0.036 0.084 0.091 0.060 0.088 0.084 0.084 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.673 1.815 -0.018 1.773 1.710 1.607 -0.096 -0.079 -0.060 0.005 0.005 0.003 0.003 0.005 2 6.784 1.848 -0.031 1.672 1.894 1.669 -0.083 -0.143 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.773 1.855 -0.033 1.615 1.892 1.702 -0.065 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 4 6.774 1.834 -0.032 1.799 1.699 1.735 -0.116 -0.084 -0.091 0.008 0.008 0.005 0.003 0.006 5 6.771 1.858 -0.034 1.611 1.883 1.705 -0.062 -0.136 -0.087 0.006 0.006 0.005 0.007 0.007 6 6.771 1.833 -0.031 1.797 1.698 1.732 -0.115 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 7 6.664 1.815 -0.017 1.774 1.700 1.602 -0.096 -0.077 -0.059 0.005 0.005 0.003 0.003 0.005 8 6.797 1.844 -0.031 1.678 1.905 1.668 -0.084 -0.144 -0.069 0.007 0.006 0.004 0.007 0.006 9 6.668 1.818 -0.018 1.774 1.703 1.605 -0.097 -0.079 -0.060 0.006 0.005 0.003 0.003 0.005 10 6.794 1.845 -0.031 1.677 1.903 1.668 -0.084 -0.144 -0.070 0.007 0.006 0.004 0.007 0.006 11 6.770 1.860 -0.034 1.613 1.878 1.705 -0.062 -0.135 -0.087 0.006 0.006 0.005 0.007 0.007 12 6.769 1.832 -0.030 1.795 1.697 1.731 -0.114 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 25 6.797 1.861 -0.043 1.799 1.694 1.758 -0.110 -0.093 -0.100 0.006 0.007 0.006 0.007 0.006 26 6.801 1.859 -0.042 1.747 1.749 1.763 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 27 6.797 1.861 -0.043 1.802 1.695 1.753 -0.111 -0.092 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.799 1.859 -0.042 1.745 1.747 1.762 -0.098 -0.106 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.801 1.861 -0.044 1.801 1.696 1.760 -0.111 -0.093 -0.101 0.006 0.007 0.006 0.007 0.006 30 6.801 1.859 -0.042 1.746 1.749 1.762 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.790 1.860 -0.040 1.737 1.763 1.736 -0.098 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.820 1.862 -0.046 1.774 1.718 1.789 -0.108 -0.093 -0.110 0.007 0.007 0.006 0.007 0.007 33 6.799 1.860 -0.042 1.748 1.766 1.737 -0.100 -0.108 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.821 1.862 -0.046 1.776 1.717 1.788 -0.108 -0.093 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.798 1.860 -0.042 1.748 1.765 1.737 -0.100 -0.108 -0.095 0.006 0.007 0.006 0.007 0.006 36 6.817 1.861 -0.046 1.774 1.715 1.787 -0.108 -0.093 -0.109 0.007 0.007 0.006 0.007 0.007 49 6.828 1.854 -0.043 1.776 1.750 1.771 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.812 1.855 -0.041 1.762 1.754 1.758 -0.103 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.828 1.854 -0.043 1.776 1.750 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.813 1.855 -0.041 1.762 1.754 1.759 -0.103 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 53 6.830 1.854 -0.043 1.778 1.749 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.813 1.855 -0.041 1.762 1.755 1.759 -0.103 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 55 6.816 1.856 -0.042 1.758 1.756 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.835 1.856 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.814 1.856 -0.042 1.758 1.755 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.833 1.855 -0.044 1.775 1.758 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.758 1.756 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.835 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.286 0.457 0.256 1.982 1.965 1.968 1.983 1.962 0.006 0.009 0.010 0.006 0.005 0.238 0.244 0.194 14 11.212 0.362 0.244 1.969 1.983 1.975 1.977 1.972 0.005 0.003 0.008 0.007 0.006 0.198 0.240 0.265 15 11.283 0.459 0.245 1.982 1.968 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.240 0.244 0.195 16 11.211 0.373 0.234 1.969 1.984 1.975 1.978 1.972 0.005 0.002 0.007 0.007 0.006 0.199 0.237 0.260 17 11.283 0.453 0.260 1.983 1.964 1.967 1.983 1.963 0.006 0.009 0.010 0.006 0.005 0.237 0.243 0.194 18 11.211 0.361 0.244 1.968 1.983 1.975 1.977 1.972 0.005 0.003 0.008 0.007 0.006 0.199 0.240 0.265 19 11.193 0.360 0.227 1.975 1.980 1.975 1.981 1.971 0.006 0.004 0.007 0.004 0.006 0.238 0.230 0.228 20 11.172 0.356 0.280 1.979 1.978 1.964 1.974 1.976 0.003 0.007 0.008 0.009 0.005 0.190 0.217 0.227 21 11.188 0.350 0.229 1.975 1.980 1.975 1.980 1.972 0.006 0.005 0.007 0.004 0.006 0.238 0.231 0.229 22 11.175 0.368 0.271 1.978 1.978 1.963 1.974 1.978 0.003 0.007 0.008 0.008 0.005 0.194 0.215 0.224 23 11.186 0.350 0.228 1.975 1.980 1.975 1.980 1.972 0.006 0.005 0.007 0.004 0.006 0.237 0.230 0.229 24 11.175 0.369 0.270 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.194 0.216 0.224 37 11.177 0.361 0.221 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.225 0.228 0.229 38 11.218 0.409 0.199 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.229 39 11.174 0.357 0.223 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.224 0.228 0.229 40 11.218 0.410 0.198 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.229 41 11.175 0.359 0.222 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.228 0.228 42 11.218 0.413 0.196 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.228 43 11.217 0.405 0.204 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.222 0.228 0.241 44 11.180 0.325 0.247 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.235 0.228 45 11.215 0.400 0.207 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.222 0.229 0.241 46 11.180 0.324 0.248 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 47 11.218 0.412 0.201 1.977 1.980 1.976 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.220 0.227 0.241 48 11.181 0.329 0.245 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.235 0.227 61 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.163 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.162 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 67 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 69 11.174 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.226 70 11.181 0.348 0.228 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.229 0.232 0.232 71 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 72 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 332 MB siesta: ============================== Begin CG move = 31 ============================== outcoor: Atomic coordinates (fractional): 0.48429691 0.44212299 0.38839472 2 1 O 0.48431454 0.90908577 0.38002678 2 2 O 0.98432185 0.16440041 0.37988151 2 3 O 0.98455417 0.64724946 0.38261111 2 4 O 0.65116022 0.16266372 0.38072083 2 5 O 0.65066775 0.64650223 0.38251685 2 6 O 0.81808869 0.44398109 0.38924024 2 7 O 0.81743874 0.90991325 0.37934439 2 8 O 0.15070726 0.44345090 0.38854769 2 9 O 0.15138838 0.91019805 0.37942510 2 10 O 0.31760618 0.16261537 0.38073609 2 11 O 0.31788892 0.64655730 0.38244645 2 12 O 0.64990764 0.31226257 0.36519274 3 13 Zn 0.65171464 0.83856836 0.36842692 3 14 Zn 0.98450147 0.31811673 0.36567106 3 15 Zn 0.98431881 0.83799986 0.36878933 3 16 Zn 0.31857794 0.31136161 0.36479959 3 17 Zn 0.31706543 0.83856354 0.36849860 3 18 Zn 0.48439615 0.07699566 0.36925113 3 19 Zn 0.48432442 0.61351926 0.35983577 3 20 Zn 0.15055552 0.07812275 0.36845439 3 21 Zn 0.15096423 0.60580240 0.36029874 3 22 Zn 0.81813043 0.07791590 0.36847233 3 23 Zn 0.81783044 0.60593160 0.36054178 3 24 Zn 0.65104926 0.33513366 0.32460519 2 25 O 0.65087826 0.82797257 0.32479564 2 26 O 0.98438090 0.33607715 0.32505283 2 27 O 0.98440633 0.82919910 0.32498524 2 28 O 0.31764590 0.33507985 0.32442669 2 29 O 0.31782953 0.82807101 0.32484193 2 30 O 0.48428588 0.08303841 0.32404317 2 31 O 0.48443596 0.58349381 0.32070410 2 32 O 0.15179119 0.08349616 0.32382761 2 33 O 0.15071030 0.58348083 0.32091689 2 34 O 0.81704992 0.08348196 0.32384746 2 35 O 0.81800981 0.58349220 0.32106507 2 36 O 0.81809920 0.41248719 0.30878926 3 37 Zn 0.81763556 0.91446608 0.31046318 3 38 Zn 0.15046082 0.41249444 0.30873906 3 39 Zn 0.15112501 0.91446006 0.31041743 3 40 Zn 0.48450732 0.41283976 0.30867987 3 41 Zn 0.48435791 0.91407035 0.31042939 3 42 Zn 0.65055675 0.16197930 0.30894296 3 43 Zn 0.65157111 0.67152804 0.30687923 3 44 Zn 0.31817038 0.16189826 0.30892344 3 45 Zn 0.31723752 0.67158390 0.30694070 3 46 Zn 0.98438514 0.16040046 0.30923052 3 47 Zn 0.98429550 0.67225932 0.30715947 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31915040 0.50983663 0.40260070 1 133 Al 0.64861204 0.50986599 0.40260466 1 134 Al 0.98517975 0.51359353 0.40389270 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 32 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 -5.7852 D Electric field for dipole correction = 0.000000 0.000000 0.001599 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.7931 -118192.0007 -118192.0201 0.0257 -3.8925 Dipole moment in unit cell = 0.0000 0.0000 -4.0568 D Electric field for dipole correction = 0.000000 0.000000 0.001121 Ry/Bohr/e siesta: 2 -118191.8619 -118191.7687 -118191.7880 0.0330 -4.1913 Dipole moment in unit cell = 0.0000 0.0000 -5.0604 D Electric field for dipole correction = 0.000000 0.000000 0.001399 Ry/Bohr/e siesta: 3 -118191.7909 -118191.9084 -118191.9278 0.0145 -4.0170 Dipole moment in unit cell = 0.0000 0.0000 -5.1622 D Electric field for dipole correction = 0.000000 0.000000 0.001427 Ry/Bohr/e siesta: 4 -118191.7884 -118191.9050 -118191.9244 0.0141 -3.9997 Dipole moment in unit cell = 0.0000 0.0000 -5.5572 D Electric field for dipole correction = 0.000000 0.000000 0.001536 Ry/Bohr/e siesta: 5 -118191.7849 -118191.8092 -118191.8286 0.0044 -3.9342 Dipole moment in unit cell = 0.0000 0.0000 -5.5200 D Electric field for dipole correction = 0.000000 0.000000 0.001526 Ry/Bohr/e siesta: 6 -118191.7833 -118191.7903 -118191.8097 0.0015 -3.9435 Dipole moment in unit cell = 0.0000 0.0000 -5.4740 D Electric field for dipole correction = 0.000000 0.000000 0.001513 Ry/Bohr/e siesta: 7 -118191.7836 -118191.7838 -118191.8032 0.0016 -3.9518 Dipole moment in unit cell = 0.0000 0.0000 -5.4609 D Electric field for dipole correction = 0.000000 0.000000 0.001509 Ry/Bohr/e siesta: 8 -118191.7834 -118191.7813 -118191.8006 0.0007 -3.9542 Dipole moment in unit cell = 0.0000 0.0000 -5.4640 D Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e siesta: 9 -118191.7834 -118191.7814 -118191.8008 0.0007 -3.9535 Dipole moment in unit cell = 0.0000 0.0000 -5.4644 D Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e siesta: 10 -118191.7834 -118191.7820 -118191.8014 0.0007 -3.9521 Dipole moment in unit cell = 0.0000 0.0000 -5.4655 D Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e siesta: 11 -118191.7833 -118191.7824 -118191.8017 0.0002 -3.9518 Dipole moment in unit cell = 0.0000 0.0000 -5.4654 D Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e siesta: E_KS(eV) = -118191.7826 siesta: Atomic forces (eV/Ang): 1 -0.008153 -0.077621 -0.048235 2 0.037700 -0.095543 -0.060090 3 -0.006867 0.032631 0.049737 4 0.012535 0.011263 -0.083607 5 0.029606 -0.143765 0.080178 6 -0.005539 -0.014532 -0.038885 7 -0.011831 0.028988 -0.026417 8 0.091114 0.114649 0.064086 9 0.000547 0.009137 -0.003077 10 -0.137306 0.088206 0.045060 11 -0.022378 -0.127560 0.085930 12 -0.010241 -0.034865 -0.043719 13 0.084834 -0.002496 -0.056030 14 -0.278760 -0.023038 0.053185 15 0.001132 0.022596 0.072055 16 0.067688 0.006661 0.148828 17 -0.081746 0.072014 0.005428 18 0.224806 -0.027190 0.064974 19 0.001214 0.022836 0.203849 20 0.004271 0.150392 -0.059707 21 0.043159 -0.046450 0.136344 22 -0.036923 0.132117 0.002808 23 -0.039859 0.013497 0.135221 24 0.028435 0.100622 0.010455 25 -0.015292 0.002346 0.088950 26 -0.003895 -0.026681 0.087273 27 -0.003990 -0.079305 -0.067673 28 0.001790 -0.092394 0.042943 29 0.019036 0.014311 0.055239 30 0.002467 -0.031875 0.083653 31 0.013867 0.001598 -0.021156 32 -0.002349 0.026854 -0.007738 33 -0.003304 -0.031583 -0.018783 34 0.037303 -0.026106 -0.042564 35 -0.012944 -0.030844 -0.027190 36 -0.039065 -0.019333 -0.001666 37 -0.020645 0.016100 -0.022070 38 0.005767 -0.011576 0.049622 39 0.034359 0.009547 -0.002026 40 -0.004113 -0.013919 0.050700 41 -0.002502 -0.052437 0.025798 42 -0.003324 0.064069 0.048147 43 0.016670 -0.009979 0.001692 44 -0.021305 -0.046512 0.004366 45 -0.011403 -0.012655 -0.023228 46 0.031882 -0.046318 -0.010490 47 -0.002191 0.368308 -0.020669 48 -0.002144 -0.092864 -0.050514 49 -0.005106 0.015964 0.405748 50 -0.005722 -0.115743 0.651869 51 0.000522 0.011006 0.384495 52 0.004081 -0.109419 0.647674 53 0.004444 0.011533 0.356740 54 0.002834 -0.116910 0.646006 55 -0.010279 0.171486 0.659122 56 0.005918 -0.056000 0.039655 57 -0.003977 0.161578 0.646448 58 -0.007106 -0.062128 0.036992 59 0.007543 0.169048 0.643795 60 -0.002041 -0.056709 0.013488 61 -0.006538 -0.023074 0.028861 62 0.003685 0.021739 -0.166782 63 0.004616 -0.026106 0.015853 64 -0.004021 0.030638 -0.173111 65 0.010596 -0.024342 0.027015 66 0.007537 0.026654 -0.160774 67 -0.008676 -0.197520 -0.289131 68 -0.002417 0.191258 -0.199032 69 0.003980 -0.208350 -0.275627 70 0.000604 0.191197 -0.192861 71 0.008215 -0.197814 -0.290971 72 0.004574 0.206530 -0.202226 73 -0.000204 0.017195 -0.007338 74 -0.002255 -0.006601 0.103094 75 0.001989 0.017001 -0.002397 76 0.005008 -0.006425 0.110083 77 0.002661 0.016574 -0.007945 78 0.002131 -0.008962 0.096876 79 0.001457 0.044461 0.104327 80 0.001046 -0.039039 0.051951 81 0.000020 0.043544 0.098555 82 -0.000104 -0.038034 0.049300 83 0.001201 0.043398 0.106912 84 0.000540 -0.042100 0.058980 85 0.000449 -0.002903 0.068319 86 0.001844 0.079705 0.025612 87 -0.002596 0.001634 0.073164 88 -0.005142 0.078944 0.028780 89 0.000028 -0.005386 0.073280 90 0.000315 0.078935 0.028677 91 -0.000064 -0.029968 -0.160989 92 -0.001029 -0.007756 -0.123100 93 0.001546 -0.031732 -0.166817 94 0.002003 -0.008592 -0.122835 95 -0.002412 -0.033555 -0.170418 96 -0.001514 -0.002638 -0.120594 97 0.000410 0.032923 0.163909 98 0.001337 0.010435 0.180018 99 -0.000247 0.033524 0.164441 100 0.000037 0.011121 0.179768 101 0.000386 0.032561 0.164565 102 0.000241 0.010492 0.180882 103 0.001895 -0.015180 0.040276 104 0.001907 -0.023884 0.019073 105 -0.001026 -0.014999 0.038819 106 -0.000669 -0.023425 0.016990 107 -0.000468 -0.014091 0.039406 108 -0.000065 -0.022673 0.020304 109 -0.000207 -0.171708 -0.168552 110 -0.000035 -0.163463 -0.182600 111 -0.000009 -0.170790 -0.168767 112 -0.000242 -0.162978 -0.181842 113 -0.000864 -0.170137 -0.169544 114 -0.000646 -0.163628 -0.182384 115 -0.000222 0.057685 -0.209075 116 -0.001005 0.079582 -0.204174 117 -0.000357 0.057321 -0.208081 118 -0.000726 0.077943 -0.205379 119 0.000272 0.055144 -0.209802 120 -0.000136 0.079181 -0.203893 121 -0.000079 0.070453 -0.342470 122 -0.000151 0.062527 -0.337724 123 -0.000023 0.071390 -0.336912 124 0.000216 0.063421 -0.334404 125 -0.000013 0.069810 -0.350418 126 0.000163 0.061228 -0.349105 127 -0.000020 -0.029385 -0.205114 128 0.000025 -0.030779 -0.207262 129 0.000036 -0.030229 -0.210056 130 -0.000053 -0.031234 -0.209464 131 -0.000002 -0.028274 -0.196817 132 -0.000037 -0.029167 -0.195654 133 -0.086932 0.022046 0.003056 134 0.090334 0.028227 0.017830 135 0.013340 -0.042009 -0.027481 ---------------------------------------- Tot 0.038658 -0.087504 0.042070 ---------------------------------------- Max 0.659122 Res 0.127544 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.368308 constrained Stress-tensor-Voigt (kbar): -18.37 -17.42 -9.25 0.00 -0.51 -0.01 (Free)E + p*V (eV/cell) -118142.1276 Target enthalpy (eV/cell) -118191.8019 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.325 0.913 0.020 0.213 0.333 0.215 0.069 0.038 0.094 0.098 0.063 0.089 0.091 0.089 134 2.318 0.903 0.020 0.213 0.327 0.213 0.070 0.038 0.095 0.099 0.064 0.090 0.092 0.091 135 2.347 0.951 0.019 0.212 0.346 0.222 0.066 0.036 0.085 0.092 0.061 0.089 0.085 0.085 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.672 1.813 -0.017 1.774 1.706 1.607 -0.095 -0.078 -0.061 0.005 0.005 0.003 0.003 0.005 2 6.787 1.847 -0.031 1.672 1.897 1.669 -0.083 -0.143 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.771 1.854 -0.032 1.611 1.894 1.702 -0.064 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 4 6.770 1.833 -0.031 1.796 1.697 1.733 -0.115 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 5 6.768 1.858 -0.033 1.609 1.884 1.705 -0.062 -0.136 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.770 1.832 -0.031 1.795 1.698 1.731 -0.114 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 7 6.663 1.814 -0.016 1.774 1.698 1.603 -0.095 -0.077 -0.059 0.005 0.005 0.003 0.003 0.005 8 6.795 1.845 -0.031 1.676 1.906 1.668 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.007 0.006 9 6.667 1.817 -0.018 1.774 1.702 1.605 -0.096 -0.078 -0.060 0.006 0.005 0.003 0.003 0.005 10 6.794 1.845 -0.031 1.676 1.905 1.668 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.007 0.006 11 6.768 1.859 -0.033 1.610 1.881 1.705 -0.063 -0.136 -0.086 0.005 0.006 0.005 0.007 0.007 12 6.769 1.832 -0.031 1.795 1.698 1.730 -0.114 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 25 6.800 1.861 -0.044 1.800 1.696 1.758 -0.111 -0.094 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.799 1.859 -0.042 1.745 1.746 1.764 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 27 6.798 1.861 -0.043 1.802 1.696 1.754 -0.111 -0.093 -0.100 0.006 0.007 0.006 0.007 0.006 28 6.798 1.859 -0.041 1.744 1.748 1.762 -0.098 -0.106 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.803 1.861 -0.044 1.801 1.698 1.760 -0.111 -0.094 -0.101 0.006 0.007 0.006 0.007 0.006 30 6.799 1.859 -0.041 1.745 1.747 1.764 -0.098 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.793 1.860 -0.040 1.740 1.765 1.737 -0.098 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.821 1.862 -0.046 1.775 1.718 1.789 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.800 1.860 -0.042 1.745 1.769 1.738 -0.100 -0.109 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.821 1.861 -0.046 1.777 1.716 1.788 -0.108 -0.093 -0.109 0.007 0.007 0.006 0.008 0.007 35 6.799 1.860 -0.042 1.745 1.769 1.738 -0.100 -0.109 -0.095 0.006 0.007 0.006 0.007 0.006 36 6.819 1.861 -0.046 1.776 1.715 1.788 -0.108 -0.093 -0.109 0.007 0.007 0.006 0.007 0.007 49 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.815 1.855 -0.041 1.763 1.755 1.760 -0.103 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.764 1.755 1.760 -0.104 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 53 6.830 1.854 -0.043 1.778 1.751 1.773 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.815 1.855 -0.041 1.763 1.755 1.760 -0.103 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 55 6.817 1.856 -0.042 1.758 1.757 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.836 1.856 -0.045 1.776 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.815 1.856 -0.042 1.757 1.756 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.834 1.855 -0.044 1.776 1.758 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.817 1.856 -0.042 1.758 1.757 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.290 0.463 0.254 1.982 1.965 1.967 1.983 1.963 0.006 0.009 0.010 0.006 0.005 0.239 0.243 0.193 14 11.214 0.364 0.243 1.969 1.983 1.975 1.977 1.972 0.005 0.003 0.008 0.007 0.006 0.198 0.240 0.265 15 11.287 0.465 0.243 1.982 1.968 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.241 0.243 0.194 16 11.209 0.366 0.238 1.968 1.984 1.975 1.978 1.972 0.005 0.003 0.007 0.007 0.006 0.199 0.239 0.262 17 11.287 0.459 0.256 1.983 1.965 1.967 1.983 1.963 0.006 0.009 0.010 0.006 0.005 0.239 0.243 0.194 18 11.213 0.364 0.243 1.969 1.983 1.975 1.977 1.972 0.005 0.003 0.008 0.007 0.006 0.199 0.240 0.265 19 11.192 0.357 0.227 1.975 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.006 0.238 0.230 0.229 20 11.175 0.360 0.278 1.979 1.978 1.964 1.973 1.976 0.003 0.007 0.008 0.009 0.005 0.190 0.218 0.228 21 11.188 0.353 0.227 1.975 1.980 1.975 1.980 1.972 0.006 0.005 0.007 0.004 0.006 0.238 0.230 0.229 22 11.175 0.368 0.271 1.978 1.978 1.963 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.194 0.216 0.224 23 11.188 0.353 0.226 1.975 1.980 1.975 1.981 1.972 0.006 0.005 0.007 0.004 0.006 0.237 0.230 0.229 24 11.176 0.369 0.271 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.193 0.216 0.225 37 11.176 0.357 0.223 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.229 38 11.216 0.409 0.198 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.228 39 11.174 0.354 0.225 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.229 40 11.216 0.409 0.198 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.228 41 11.172 0.353 0.225 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 42 11.218 0.412 0.197 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.228 43 11.214 0.401 0.206 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.222 0.228 0.242 44 11.178 0.322 0.249 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.227 45 11.213 0.398 0.208 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.222 0.229 0.242 46 11.178 0.321 0.250 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.227 47 11.215 0.406 0.204 1.976 1.980 1.976 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.221 0.227 0.241 48 11.179 0.325 0.247 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.227 61 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.163 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.231 63 11.172 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.172 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.163 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 67 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 71 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 72 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 cgvc: Finished line minimization 12. Mean atomic displacement = 0.0151 * Maximum dynamic memory allocated = 334 MB siesta: ============================== Begin CG move = 32 ============================== outcoor: Atomic coordinates (fractional): 0.48425258 0.44163421 0.38805397 2 1 O 0.48446258 0.90802699 0.38015632 2 2 O 0.98428809 0.16510616 0.38015628 2 3 O 0.98462803 0.64698442 0.38237834 2 4 O 0.65144142 0.16150291 0.38114758 2 5 O 0.65065327 0.64651535 0.38258641 2 6 O 0.81823343 0.44464738 0.38901542 2 7 O 0.81716198 0.91082022 0.37962550 2 8 O 0.15052390 0.44385211 0.38826382 2 9 O 0.15150192 0.91108947 0.37968847 2 10 O 0.31733646 0.16157531 0.38122327 2 11 O 0.31774511 0.64651068 0.38250790 2 12 O 0.65066517 0.31091966 0.36543203 3 13 Zn 0.65095658 0.83842879 0.36856383 3 14 Zn 0.98455478 0.31806219 0.36564736 3 15 Zn 0.98449063 0.83865979 0.36921935 3 16 Zn 0.31770831 0.31012316 0.36499164 3 17 Zn 0.31770978 0.83841626 0.36868203 3 18 Zn 0.48438891 0.07698908 0.36992493 3 19 Zn 0.48431940 0.61380449 0.35987987 3 20 Zn 0.15037600 0.07833562 0.36879662 3 21 Zn 0.15104867 0.60606432 0.36019733 3 22 Zn 0.81832739 0.07831790 0.36882544 3 23 Zn 0.81769681 0.60613940 0.36053765 3 24 Zn 0.65113714 0.33503035 0.32494995 2 25 O 0.65101613 0.82794758 0.32491908 2 26 O 0.98434833 0.33479513 0.32496429 2 27 O 0.98441324 0.82889045 0.32529071 2 28 O 0.31752178 0.33496151 0.32469339 2 29 O 0.31769745 0.82806913 0.32498093 2 30 O 0.48432235 0.08294998 0.32418379 2 31 O 0.48444541 0.58330224 0.32083733 2 32 O 0.15243579 0.08314036 0.32406141 2 33 O 0.15102986 0.58318145 0.32081123 2 34 O 0.81636780 0.08305074 0.32409737 2 35 O 0.81771428 0.58316208 0.32101481 2 36 O 0.81807494 0.41226267 0.30885127 3 37 Zn 0.81766827 0.91406816 0.31074923 3 38 Zn 0.15051576 0.41222105 0.30882960 3 39 Zn 0.15109768 0.91409275 0.31069871 3 40 Zn 0.48457762 0.41238736 0.30873848 3 41 Zn 0.48433400 0.91419722 0.31067506 3 42 Zn 0.65043471 0.16192420 0.30896110 3 43 Zn 0.65121060 0.67145883 0.30692778 3 44 Zn 0.31833561 0.16183933 0.30895260 3 45 Zn 0.31765962 0.67152621 0.30697045 3 46 Zn 0.98435660 0.15982921 0.30921108 3 47 Zn 0.98425075 0.67242592 0.30719823 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31886150 0.50997042 0.40260302 1 133 Al 0.64873570 0.51011054 0.40264982 1 134 Al 0.98538574 0.51390428 0.40384139 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.9278 D Electric field for dipole correction = 0.000000 0.000000 0.001362 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.8195 -118191.5913 -118191.6106 0.0317 -4.0616 Dipole moment in unit cell = 0.0000 0.0000 -7.4521 D Electric field for dipole correction = 0.000000 0.000000 0.002060 Ry/Bohr/e siesta: 2 -118191.8743 -118191.7640 -118191.7833 0.0522 -3.6313 Dipole moment in unit cell = 0.0000 0.0000 -5.8238 D Electric field for dipole correction = 0.000000 0.000000 0.001610 Ry/Bohr/e siesta: 3 -118191.8071 -118191.6649 -118191.6882 0.0189 -3.9060 Dipole moment in unit cell = 0.0000 0.0000 -5.8772 D Electric field for dipole correction = 0.000000 0.000000 0.001624 Ry/Bohr/e siesta: 4 -118191.8073 -118191.6768 -118191.6962 0.0170 -3.8968 Dipole moment in unit cell = 0.0000 0.0000 -5.3879 D Electric field for dipole correction = 0.000000 0.000000 0.001489 Ry/Bohr/e siesta: 5 -118191.8092 -118191.7803 -118191.7996 0.0041 -3.9815 Dipole moment in unit cell = 0.0000 0.0000 -5.4580 D Electric field for dipole correction = 0.000000 0.000000 0.001509 Ry/Bohr/e siesta: 6 -118191.8082 -118191.7837 -118191.8031 0.0039 -3.9692 Dipole moment in unit cell = 0.0000 0.0000 -5.3884 D Electric field for dipole correction = 0.000000 0.000000 0.001489 Ry/Bohr/e siesta: 7 -118191.8073 -118191.8012 -118191.8205 0.0011 -3.9805 Dipole moment in unit cell = 0.0000 0.0000 -5.3927 D Electric field for dipole correction = 0.000000 0.000000 0.001491 Ry/Bohr/e siesta: 8 -118191.8072 -118191.8018 -118191.8212 0.0009 -3.9796 Dipole moment in unit cell = 0.0000 0.0000 -5.4130 D Electric field for dipole correction = 0.000000 0.000000 0.001496 Ry/Bohr/e siesta: 9 -118191.8069 -118191.8045 -118191.8239 0.0007 -3.9753 Dipole moment in unit cell = 0.0000 0.0000 -5.4151 D Electric field for dipole correction = 0.000000 0.000000 0.001497 Ry/Bohr/e siesta: 10 -118191.8068 -118191.8052 -118191.8246 0.0003 -3.9755 Dipole moment in unit cell = 0.0000 0.0000 -5.4156 D Electric field for dipole correction = 0.000000 0.000000 0.001497 Ry/Bohr/e siesta: E_KS(eV) = -118191.8055 siesta: Atomic forces (eV/Ang): 1 -0.002872 -0.013627 0.036956 2 -0.009377 0.066590 0.014179 3 0.007654 0.016466 0.053928 4 0.022793 0.077428 -0.011553 5 -0.011293 -0.010712 0.127059 6 -0.006258 0.033621 -0.057320 7 -0.014657 -0.003951 0.003357 8 0.017709 -0.063673 0.036560 9 0.010435 -0.028145 0.040948 10 -0.001723 -0.077781 0.039303 11 0.007986 0.016555 0.103798 12 -0.010981 0.013169 -0.071706 13 -0.001318 0.117739 -0.082119 14 0.113423 -0.002214 0.081172 15 -0.002868 0.078821 0.038572 16 -0.016615 -0.088442 0.172960 17 0.019570 0.194903 0.067789 18 -0.103169 -0.005773 0.108501 19 -0.007701 -0.077251 -0.038345 20 0.000655 0.106695 -0.016698 21 0.024319 -0.057488 0.194123 22 -0.013996 0.088861 -0.058325 23 -0.016201 -0.069927 0.191218 24 0.012985 0.064141 -0.065650 25 -0.019308 0.000903 0.035522 26 -0.042093 -0.077306 0.106657 27 -0.002305 -0.016977 -0.050107 28 0.005233 -0.097342 0.054012 29 0.037708 0.006426 0.020568 30 0.035360 -0.088671 0.107686 31 0.009363 0.035761 0.014304 32 -0.004684 0.003425 -0.060402 33 -0.090243 0.009554 -0.064133 34 -0.000034 0.000007 -0.028409 35 0.080404 0.017482 -0.083192 36 -0.004156 0.010052 0.027444 37 -0.025146 0.022791 -0.028736 38 0.027125 0.034565 0.018911 39 0.019318 0.025579 -0.060811 40 -0.020973 0.027007 0.015022 41 -0.012778 0.006718 0.064495 42 0.000372 0.067986 0.011753 43 0.029590 -0.018322 0.022391 44 0.028959 -0.027125 -0.029157 45 -0.023737 -0.025201 -0.012659 46 -0.020022 -0.012122 -0.039150 47 -0.004589 0.289444 0.025585 48 -0.004613 -0.125028 -0.073216 49 -0.012990 0.006032 0.435042 50 -0.001441 -0.117712 0.716988 51 0.006115 0.000964 0.418955 52 0.000298 -0.111730 0.713811 53 0.006411 0.002600 0.412204 54 0.002392 -0.118822 0.700594 55 -0.011136 0.182690 0.681707 56 -0.000562 -0.060149 0.071276 57 -0.004988 0.153518 0.660940 58 -0.008152 -0.061150 0.065492 59 0.009508 0.178090 0.666140 60 0.005571 -0.059135 0.037579 61 -0.005985 -0.043010 0.031896 62 0.004452 0.024095 -0.159892 63 0.003204 -0.044790 0.019407 64 -0.003388 0.039262 -0.176543 65 0.011481 -0.042769 0.030612 66 0.006082 0.025477 -0.151802 67 -0.019120 -0.196422 -0.293742 68 -0.002800 0.203281 -0.188655 69 0.006880 -0.203135 -0.270599 70 0.000181 0.202723 -0.185303 71 0.015977 -0.196578 -0.298526 72 0.005346 0.217899 -0.190813 73 -0.000709 0.020834 -0.007531 74 -0.002654 -0.008290 0.103364 75 0.002257 0.020580 -0.002430 76 0.004985 -0.009415 0.112184 77 0.002943 0.019973 -0.008430 78 0.002619 -0.010089 0.096786 79 0.003101 0.044686 0.106178 80 0.001311 -0.040403 0.046831 81 -0.000432 0.042899 0.099498 82 -0.000039 -0.039116 0.043069 83 0.000036 0.043521 0.109681 84 0.000246 -0.043423 0.053624 85 0.000551 -0.004243 0.067518 86 0.001960 0.082564 0.026246 87 -0.002824 0.000069 0.072369 88 -0.005880 0.081706 0.028991 89 0.000150 -0.007193 0.072085 90 0.000933 0.081821 0.029050 91 -0.000374 -0.029054 -0.161051 92 -0.001413 -0.009808 -0.120578 93 0.002127 -0.030810 -0.167337 94 0.002341 -0.010765 -0.120254 95 -0.002687 -0.033082 -0.172236 96 -0.001471 -0.004713 -0.118285 97 0.000484 0.033441 0.164116 98 0.001526 0.009639 0.179782 99 -0.000279 0.033987 0.164527 100 -0.000004 0.010264 0.179226 101 0.000351 0.033110 0.164865 102 0.000074 0.009669 0.180639 103 0.001791 -0.015468 0.040871 104 0.001824 -0.023394 0.018205 105 -0.000979 -0.015218 0.039496 106 -0.000694 -0.022937 0.016270 107 -0.000408 -0.014386 0.039932 108 -0.000006 -0.022188 0.019431 109 -0.000238 -0.172251 -0.168492 110 -0.000049 -0.162806 -0.182643 111 -0.000056 -0.171386 -0.168659 112 -0.000349 -0.162335 -0.181735 113 -0.000793 -0.170738 -0.169459 114 -0.000526 -0.162965 -0.182300 115 -0.000196 0.057356 -0.209148 116 -0.000989 0.079814 -0.203664 117 -0.000311 0.057010 -0.208268 118 -0.000667 0.078236 -0.204981 119 0.000202 0.054828 -0.209936 120 -0.000207 0.079475 -0.203497 121 -0.000062 0.070622 -0.342362 122 -0.000147 0.062386 -0.337709 123 -0.000024 0.071544 -0.336814 124 0.000177 0.063278 -0.334432 125 -0.000012 0.069981 -0.350348 126 0.000210 0.061102 -0.349119 127 -0.000019 -0.029387 -0.205119 128 0.000026 -0.030772 -0.207282 129 0.000036 -0.030235 -0.210063 130 -0.000060 -0.031230 -0.209485 131 -0.000002 -0.028281 -0.196826 132 -0.000031 -0.029164 -0.195675 133 -0.025141 -0.049336 -0.024809 134 0.023937 -0.043963 -0.016290 135 0.008986 -0.059999 -0.036856 ---------------------------------------- Tot 0.045044 0.072401 0.400588 ---------------------------------------- Max 0.716988 Res 0.130364 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.289444 constrained Stress-tensor-Voigt (kbar): -18.25 -17.42 -8.86 0.00 -0.51 -0.01 (Free)E + p*V (eV/cell) -118142.7093 Target enthalpy (eV/cell) -118191.8249 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.328 0.917 0.019 0.213 0.335 0.216 0.069 0.037 0.094 0.097 0.063 0.089 0.090 0.089 134 2.321 0.908 0.020 0.213 0.330 0.215 0.070 0.038 0.095 0.098 0.063 0.089 0.091 0.090 135 2.346 0.952 0.018 0.211 0.348 0.222 0.065 0.036 0.085 0.091 0.060 0.088 0.084 0.084 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.668 1.814 -0.017 1.772 1.708 1.602 -0.094 -0.079 -0.059 0.005 0.005 0.003 0.003 0.005 2 6.791 1.846 -0.031 1.675 1.899 1.669 -0.084 -0.144 -0.070 0.007 0.006 0.004 0.007 0.006 3 6.771 1.854 -0.032 1.612 1.893 1.702 -0.064 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 4 6.774 1.834 -0.032 1.798 1.699 1.734 -0.116 -0.083 -0.091 0.008 0.008 0.005 0.004 0.006 5 6.771 1.858 -0.034 1.612 1.884 1.704 -0.063 -0.136 -0.086 0.006 0.006 0.005 0.007 0.007 6 6.772 1.833 -0.031 1.797 1.699 1.731 -0.115 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 7 6.665 1.815 -0.017 1.774 1.701 1.604 -0.096 -0.078 -0.060 0.005 0.005 0.003 0.003 0.005 8 6.794 1.845 -0.031 1.675 1.906 1.669 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.669 1.818 -0.019 1.775 1.704 1.606 -0.097 -0.079 -0.061 0.006 0.005 0.003 0.003 0.005 10 6.794 1.845 -0.031 1.675 1.905 1.669 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.769 1.860 -0.034 1.614 1.880 1.704 -0.063 -0.136 -0.086 0.006 0.006 0.005 0.007 0.007 12 6.771 1.832 -0.031 1.796 1.699 1.731 -0.115 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 25 6.799 1.861 -0.043 1.801 1.694 1.758 -0.111 -0.093 -0.100 0.006 0.007 0.006 0.007 0.006 26 6.800 1.859 -0.042 1.746 1.747 1.764 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 27 6.799 1.861 -0.043 1.800 1.697 1.755 -0.111 -0.093 -0.100 0.006 0.007 0.006 0.007 0.006 28 6.797 1.859 -0.041 1.743 1.747 1.761 -0.098 -0.106 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.802 1.861 -0.044 1.802 1.696 1.760 -0.111 -0.093 -0.101 0.006 0.007 0.006 0.007 0.006 30 6.799 1.859 -0.042 1.746 1.747 1.764 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.790 1.860 -0.040 1.736 1.765 1.736 -0.097 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.821 1.862 -0.047 1.775 1.718 1.789 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.797 1.860 -0.041 1.744 1.767 1.737 -0.099 -0.108 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.821 1.861 -0.046 1.776 1.717 1.788 -0.108 -0.093 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.797 1.860 -0.041 1.744 1.766 1.737 -0.099 -0.108 -0.095 0.006 0.007 0.006 0.007 0.006 36 6.818 1.861 -0.046 1.775 1.716 1.788 -0.107 -0.093 -0.109 0.007 0.007 0.006 0.007 0.007 49 6.828 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.813 1.855 -0.041 1.762 1.755 1.758 -0.103 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.813 1.855 -0.041 1.762 1.755 1.759 -0.103 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 53 6.830 1.854 -0.043 1.778 1.749 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.814 1.855 -0.041 1.762 1.755 1.759 -0.103 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 55 6.816 1.856 -0.042 1.758 1.756 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.835 1.856 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.834 1.855 -0.044 1.776 1.758 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.758 1.757 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.835 1.855 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.286 0.460 0.254 1.982 1.965 1.967 1.983 1.963 0.006 0.009 0.010 0.006 0.005 0.238 0.243 0.193 14 11.213 0.363 0.243 1.969 1.983 1.975 1.977 1.972 0.005 0.003 0.008 0.007 0.006 0.198 0.240 0.265 15 11.286 0.462 0.244 1.982 1.968 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.240 0.244 0.195 16 11.210 0.369 0.237 1.969 1.984 1.974 1.978 1.972 0.005 0.002 0.007 0.007 0.006 0.199 0.238 0.261 17 11.284 0.458 0.256 1.983 1.965 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.238 0.242 0.193 18 11.212 0.364 0.242 1.969 1.983 1.975 1.977 1.972 0.005 0.003 0.008 0.007 0.006 0.199 0.240 0.264 19 11.192 0.359 0.227 1.975 1.981 1.975 1.981 1.971 0.006 0.004 0.007 0.004 0.007 0.237 0.230 0.228 20 11.173 0.355 0.280 1.979 1.977 1.964 1.973 1.976 0.003 0.007 0.008 0.009 0.005 0.191 0.218 0.227 21 11.187 0.350 0.229 1.975 1.980 1.975 1.980 1.972 0.006 0.005 0.007 0.004 0.006 0.238 0.231 0.229 22 11.173 0.366 0.272 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.193 0.216 0.224 23 11.186 0.350 0.228 1.975 1.980 1.975 1.980 1.972 0.006 0.005 0.007 0.004 0.006 0.237 0.231 0.229 24 11.173 0.367 0.271 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.193 0.216 0.224 37 11.177 0.360 0.222 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.225 0.229 0.229 38 11.217 0.412 0.197 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.228 39 11.174 0.356 0.224 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.225 0.229 0.228 40 11.218 0.412 0.197 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.228 41 11.174 0.358 0.222 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.228 42 11.219 0.414 0.196 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.227 0.228 43 11.217 0.404 0.204 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.222 0.228 0.242 44 11.179 0.323 0.248 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.235 0.227 45 11.215 0.400 0.206 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.222 0.229 0.242 46 11.179 0.322 0.249 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 47 11.217 0.411 0.201 1.977 1.980 1.976 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.221 0.227 0.241 48 11.181 0.327 0.246 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.227 61 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.163 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 63 11.172 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.162 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 67 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 70 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 71 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 72 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 335 MB siesta: ============================== Begin CG move = 33 ============================== outcoor: Atomic coordinates (fractional): 0.48418165 0.44085215 0.38750877 2 1 O 0.48469945 0.90633294 0.38036357 2 2 O 0.98423409 0.16623535 0.38059591 2 3 O 0.98474619 0.64656035 0.38200592 2 4 O 0.65189134 0.15964561 0.38183038 2 5 O 0.65063012 0.64653635 0.38269770 2 6 O 0.81846502 0.44571343 0.38865571 2 7 O 0.81671917 0.91227137 0.38007528 2 8 O 0.15023053 0.44449404 0.38780962 2 9 O 0.15168358 0.91251573 0.38010986 2 10 O 0.31690491 0.15991122 0.38200275 2 11 O 0.31751501 0.64643608 0.38260621 2 12 O 0.65187722 0.30877099 0.36581489 3 13 Zn 0.64974368 0.83820546 0.36878288 3 14 Zn 0.98464009 0.31797493 0.36560945 3 15 Zn 0.98476554 0.83971568 0.36990738 3 16 Zn 0.31631690 0.30814164 0.36529891 3 17 Zn 0.31874074 0.83818061 0.36897553 3 18 Zn 0.48437732 0.07697856 0.37100301 3 19 Zn 0.48431137 0.61426084 0.35995043 3 20 Zn 0.15008878 0.07867621 0.36934418 3 21 Zn 0.15118376 0.60648339 0.36003507 3 22 Zn 0.81864254 0.07896111 0.36939040 3 23 Zn 0.81748300 0.60647187 0.36053104 3 24 Zn 0.65127776 0.33486506 0.32550157 2 25 O 0.65123671 0.82790759 0.32511659 2 26 O 0.98429622 0.33274390 0.32482263 2 27 O 0.98442429 0.82839662 0.32577948 2 28 O 0.31732320 0.33477215 0.32512011 2 29 O 0.31748613 0.82806611 0.32520334 2 30 O 0.48438069 0.08280850 0.32440878 2 31 O 0.48446053 0.58299573 0.32105049 2 32 O 0.15346714 0.08257108 0.32443549 2 33 O 0.15154114 0.58270244 0.32064217 2 34 O 0.81527639 0.08236078 0.32449723 2 35 O 0.81724145 0.58263389 0.32093441 2 36 O 0.81803613 0.41190344 0.30895048 3 37 Zn 0.81772060 0.91343150 0.31120692 3 38 Zn 0.15060365 0.41178362 0.30897446 3 39 Zn 0.15105394 0.91350506 0.31114876 3 40 Zn 0.48469011 0.41166353 0.30883227 3 41 Zn 0.48429574 0.91440021 0.31106813 3 42 Zn 0.65023946 0.16183604 0.30899012 3 43 Zn 0.65063380 0.67134809 0.30700546 3 44 Zn 0.31859997 0.16174503 0.30899924 3 45 Zn 0.31833498 0.67143390 0.30701806 3 46 Zn 0.98431093 0.15891520 0.30917998 3 47 Zn 0.98417917 0.67269249 0.30726024 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31839926 0.51018447 0.40260672 1 133 Al 0.64893357 0.51050180 0.40272207 1 134 Al 0.98571532 0.51440147 0.40375930 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.4533 D Electric field for dipole correction = 0.000000 0.000000 0.001231 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.7952 -118191.4317 -118191.4511 0.0407 -4.1664 Dipole moment in unit cell = 0.0000 0.0000 -8.8839 D Electric field for dipole correction = 0.000000 0.000000 0.002456 Ry/Bohr/e siesta: 2 -118192.0325 -118191.6614 -118191.6808 0.1071 -3.4228 Dipole moment in unit cell = 0.0000 0.0000 -5.5066 D Electric field for dipole correction = 0.000000 0.000000 0.001522 Ry/Bohr/e siesta: 3 -118191.7663 -118191.5097 -118191.5355 0.0294 -3.9821 Dipole moment in unit cell = 0.0000 0.0000 -5.7408 D Electric field for dipole correction = 0.000000 0.000000 0.001587 Ry/Bohr/e siesta: 4 -118191.7657 -118191.5300 -118191.5493 0.0263 -3.9412 Dipole moment in unit cell = 0.0000 0.0000 -5.2286 D Electric field for dipole correction = 0.000000 0.000000 0.001445 Ry/Bohr/e siesta: 5 -118191.7669 -118191.6579 -118191.6773 0.0119 -4.0289 Dipole moment in unit cell = 0.0000 0.0000 -5.3537 D Electric field for dipole correction = 0.000000 0.000000 0.001480 Ry/Bohr/e siesta: 6 -118191.7672 -118191.7002 -118191.7196 0.0063 -4.0067 Dipole moment in unit cell = 0.0000 0.0000 -5.2579 D Electric field for dipole correction = 0.000000 0.000000 0.001453 Ry/Bohr/e siesta: 7 -118191.7653 -118191.7495 -118191.7689 0.0017 -4.0230 Dipole moment in unit cell = 0.0000 0.0000 -5.2773 D Electric field for dipole correction = 0.000000 0.000000 0.001459 Ry/Bohr/e siesta: 8 -118191.7651 -118191.7518 -118191.7712 0.0017 -4.0195 Dipole moment in unit cell = 0.0000 0.0000 -5.3213 D Electric field for dipole correction = 0.000000 0.000000 0.001471 Ry/Bohr/e siesta: 9 -118191.7644 -118191.7606 -118191.7800 0.0009 -4.0105 Dipole moment in unit cell = 0.0000 0.0000 -5.3195 D Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e siesta: 10 -118191.7644 -118191.7612 -118191.7806 0.0007 -4.0112 Dipole moment in unit cell = 0.0000 0.0000 -5.3202 D Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e siesta: 11 -118191.7644 -118191.7622 -118191.7816 0.0004 -4.0120 Dipole moment in unit cell = 0.0000 0.0000 -5.3193 D Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e siesta: E_KS(eV) = -118191.7633 siesta: Atomic forces (eV/Ang): 1 -0.000727 0.097945 0.145596 2 -0.090343 0.338188 0.138705 3 0.031471 -0.008657 0.048357 4 0.035307 0.182662 0.112097 5 -0.078409 0.197934 0.226953 6 -0.008984 0.109822 -0.085456 7 -0.016979 -0.059191 0.081751 8 -0.090732 -0.359569 -0.040228 9 0.034038 -0.073635 0.083525 10 0.205533 -0.352026 0.003872 11 0.052046 0.239652 0.136343 12 -0.011507 0.091738 -0.117523 13 -0.144712 0.397387 -0.180866 14 0.714627 0.017242 0.133199 15 -0.011240 0.168420 -0.016709 16 -0.150365 -0.187694 0.012967 17 0.168825 0.352469 0.067529 18 -0.616394 0.037612 0.183592 19 -0.023078 -0.197933 -0.026540 20 -0.005288 0.021362 0.049875 21 -0.029957 -0.046243 0.119210 22 0.024977 0.010307 -0.140851 23 0.048025 -0.192556 0.097949 24 -0.018991 0.006203 -0.184755 25 -0.022351 -0.010320 -0.061182 26 -0.106840 -0.157922 0.141544 27 0.001507 0.055684 -0.017056 28 0.010882 -0.112222 0.048372 29 0.066773 -0.008815 -0.018526 30 0.091097 -0.178260 0.148187 31 0.003106 0.087882 0.066990 32 -0.007963 -0.034402 -0.148397 33 -0.226821 0.064400 -0.138310 34 -0.060004 0.044967 -0.004179 35 0.225381 0.082650 -0.172788 36 0.053270 0.058808 0.073656 37 -0.033142 0.025933 -0.064400 38 0.057001 0.135358 -0.142394 39 -0.010228 0.046922 -0.135916 40 -0.054628 0.124264 -0.127648 41 -0.010699 0.112253 0.094584 42 0.007344 0.076597 -0.126271 43 0.053643 -0.028971 0.059727 44 0.096982 -0.004915 -0.083720 45 -0.047340 -0.038258 0.006169 46 -0.090237 0.017467 -0.075870 47 -0.007531 0.139815 0.107335 48 -0.007799 -0.165197 -0.099207 49 -0.024507 -0.009097 0.479309 50 0.004003 -0.120378 0.809675 51 0.014339 -0.014513 0.471313 52 -0.004460 -0.115073 0.808138 53 0.009308 -0.010694 0.497800 54 0.001621 -0.120290 0.780096 55 -0.012560 0.199068 0.715204 56 -0.011067 -0.066550 0.119758 57 -0.006491 0.140641 0.680351 58 -0.009776 -0.059979 0.109040 59 0.012438 0.191236 0.699636 60 0.017788 -0.062816 0.074414 61 -0.004796 -0.072972 0.035590 62 0.005394 0.027936 -0.148061 63 0.000978 -0.073462 0.024777 64 -0.002312 0.052924 -0.181595 65 0.012535 -0.070505 0.035313 66 0.004019 0.023960 -0.136690 67 -0.035441 -0.194690 -0.300045 68 -0.003427 0.221947 -0.172255 69 0.011317 -0.195224 -0.261475 70 -0.000590 0.221090 -0.172851 71 0.028131 -0.194581 -0.309362 72 0.006717 0.235540 -0.172417 73 -0.001796 0.026716 -0.007719 74 -0.003184 -0.010887 0.104068 75 0.002645 0.026190 -0.002182 76 0.004915 -0.014248 0.115625 77 0.003604 0.025520 -0.008960 78 0.003185 -0.011876 0.096951 79 0.005503 0.044967 0.109214 80 0.001529 -0.042456 0.038915 81 -0.001079 0.041853 0.101296 82 0.000092 -0.040991 0.033282 83 -0.001699 0.043654 0.113993 84 -0.000133 -0.045347 0.045333 85 0.000721 -0.006324 0.066092 86 0.002145 0.087072 0.027121 87 -0.003191 -0.002376 0.070956 88 -0.007047 0.086100 0.029226 89 0.000348 -0.010030 0.070035 90 0.001927 0.086419 0.029558 91 -0.000887 -0.027585 -0.161207 92 -0.002009 -0.013133 -0.116646 93 0.003079 -0.029330 -0.168217 94 0.002872 -0.014281 -0.116226 95 -0.003123 -0.032334 -0.175131 96 -0.001398 -0.008101 -0.114668 97 0.000583 0.034278 0.164594 98 0.001838 0.008450 0.179449 99 -0.000298 0.034699 0.164822 100 -0.000035 0.009016 0.178426 101 0.000305 0.034026 0.165470 102 -0.000151 0.008414 0.180399 103 0.001574 -0.015999 0.041932 104 0.001684 -0.022622 0.016967 105 -0.000908 -0.015643 0.040675 106 -0.000702 -0.022207 0.015206 107 -0.000305 -0.014920 0.040897 108 0.000146 -0.021460 0.018142 109 -0.000283 -0.173205 -0.168640 110 -0.000080 -0.161823 -0.182933 111 -0.000132 -0.172416 -0.168744 112 -0.000516 -0.161378 -0.181765 113 -0.000664 -0.171766 -0.169573 114 -0.000333 -0.161977 -0.182364 115 -0.000167 0.056897 -0.209421 116 -0.000967 0.080247 -0.203039 117 -0.000244 0.056583 -0.208739 118 -0.000575 0.078769 -0.204523 119 0.000107 0.054381 -0.210314 120 -0.000324 0.079999 -0.203042 121 -0.000058 0.070870 -0.342208 122 -0.000138 0.062173 -0.337736 123 -0.000069 0.071796 -0.336697 124 0.000130 0.063075 -0.334473 125 0.000014 0.070253 -0.350232 126 0.000261 0.060880 -0.349151 127 -0.000019 -0.029389 -0.205153 128 0.000028 -0.030772 -0.207339 129 0.000034 -0.030241 -0.210100 130 -0.000072 -0.031237 -0.209544 131 -0.000001 -0.028288 -0.196864 132 -0.000021 -0.029175 -0.195734 133 0.063230 -0.163883 -0.074722 134 -0.074129 -0.165356 -0.079996 135 0.003372 -0.087592 -0.062013 ---------------------------------------- Tot 0.010840 0.441329 0.267580 ---------------------------------------- Max 0.809675 Res 0.157763 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.714627 constrained Stress-tensor-Voigt (kbar): -18.02 -17.39 -8.10 -0.01 -0.49 -0.01 (Free)E + p*V (eV/cell) -118143.8000 Target enthalpy (eV/cell) -118191.7827 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.332 0.923 0.019 0.212 0.339 0.217 0.069 0.037 0.093 0.097 0.062 0.087 0.089 0.088 134 2.326 0.916 0.019 0.213 0.334 0.216 0.069 0.038 0.093 0.098 0.063 0.088 0.089 0.089 135 2.344 0.954 0.018 0.211 0.350 0.222 0.064 0.037 0.084 0.090 0.059 0.087 0.083 0.083 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.662 1.815 -0.016 1.768 1.710 1.594 -0.094 -0.079 -0.057 0.005 0.005 0.003 0.003 0.005 2 6.797 1.844 -0.031 1.680 1.903 1.669 -0.086 -0.144 -0.068 0.007 0.006 0.004 0.007 0.006 3 6.772 1.855 -0.032 1.614 1.892 1.702 -0.064 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 4 6.779 1.835 -0.034 1.802 1.703 1.735 -0.117 -0.084 -0.092 0.008 0.008 0.005 0.004 0.006 5 6.774 1.859 -0.035 1.618 1.884 1.702 -0.064 -0.136 -0.085 0.006 0.006 0.005 0.007 0.007 6 6.775 1.833 -0.032 1.801 1.701 1.733 -0.116 -0.084 -0.090 0.008 0.008 0.006 0.004 0.006 7 6.668 1.816 -0.017 1.775 1.704 1.606 -0.097 -0.078 -0.061 0.005 0.005 0.003 0.003 0.005 8 6.792 1.845 -0.031 1.673 1.906 1.669 -0.082 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 9 6.672 1.819 -0.019 1.775 1.708 1.608 -0.098 -0.080 -0.062 0.006 0.005 0.003 0.003 0.005 10 6.794 1.845 -0.031 1.674 1.907 1.670 -0.082 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.770 1.861 -0.035 1.619 1.878 1.701 -0.065 -0.135 -0.085 0.006 0.006 0.005 0.007 0.007 12 6.774 1.832 -0.031 1.799 1.701 1.733 -0.116 -0.084 -0.090 0.008 0.008 0.005 0.004 0.006 25 6.797 1.860 -0.043 1.802 1.690 1.758 -0.111 -0.092 -0.100 0.006 0.007 0.006 0.007 0.006 26 6.801 1.859 -0.042 1.748 1.747 1.763 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 27 6.799 1.861 -0.043 1.797 1.699 1.756 -0.110 -0.094 -0.100 0.006 0.007 0.006 0.007 0.006 28 6.795 1.860 -0.041 1.743 1.746 1.759 -0.098 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.801 1.861 -0.044 1.803 1.694 1.760 -0.111 -0.093 -0.101 0.006 0.007 0.006 0.007 0.006 30 6.799 1.859 -0.042 1.747 1.747 1.762 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.786 1.861 -0.040 1.731 1.764 1.735 -0.096 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.822 1.862 -0.047 1.775 1.719 1.789 -0.108 -0.093 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.793 1.860 -0.041 1.743 1.763 1.736 -0.099 -0.107 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.821 1.862 -0.046 1.774 1.719 1.788 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.792 1.860 -0.041 1.742 1.762 1.737 -0.098 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 36 6.818 1.861 -0.045 1.772 1.718 1.787 -0.107 -0.094 -0.109 0.007 0.007 0.006 0.007 0.007 49 6.827 1.854 -0.043 1.776 1.749 1.771 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.809 1.855 -0.040 1.759 1.754 1.756 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.827 1.854 -0.042 1.776 1.750 1.771 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.810 1.855 -0.040 1.759 1.754 1.757 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.828 1.854 -0.043 1.778 1.747 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.811 1.855 -0.041 1.760 1.755 1.757 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.835 1.856 -0.044 1.776 1.758 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.815 1.856 -0.042 1.758 1.754 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.833 1.855 -0.044 1.776 1.757 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.835 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.749 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 11.279 0.456 0.253 1.982 1.965 1.968 1.984 1.963 0.006 0.009 0.010 0.006 0.005 0.236 0.243 0.192 14 11.211 0.361 0.243 1.968 1.983 1.975 1.977 1.972 0.005 0.003 0.008 0.007 0.006 0.198 0.240 0.265 15 11.285 0.458 0.246 1.982 1.968 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.239 0.245 0.197 16 11.211 0.375 0.234 1.968 1.985 1.974 1.979 1.972 0.005 0.002 0.007 0.007 0.006 0.198 0.237 0.261 17 11.279 0.456 0.254 1.983 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.236 0.242 0.193 18 11.211 0.363 0.241 1.969 1.983 1.975 1.977 1.972 0.005 0.003 0.008 0.007 0.006 0.199 0.239 0.264 19 11.190 0.361 0.227 1.975 1.981 1.974 1.981 1.971 0.007 0.004 0.007 0.004 0.007 0.235 0.228 0.228 20 11.170 0.347 0.284 1.979 1.977 1.964 1.974 1.976 0.003 0.007 0.008 0.009 0.005 0.192 0.219 0.226 21 11.186 0.346 0.232 1.975 1.979 1.975 1.980 1.971 0.006 0.004 0.007 0.004 0.006 0.238 0.232 0.228 22 11.170 0.363 0.272 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.193 0.216 0.223 23 11.184 0.344 0.232 1.975 1.980 1.975 1.980 1.971 0.006 0.004 0.007 0.004 0.006 0.238 0.232 0.228 24 11.169 0.363 0.272 1.978 1.978 1.965 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.192 0.216 0.223 37 11.179 0.364 0.219 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.225 0.229 0.228 38 11.219 0.416 0.195 1.977 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.228 39 11.175 0.359 0.222 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.225 0.228 0.228 40 11.220 0.416 0.195 1.977 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.228 41 11.178 0.366 0.218 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.227 42 11.220 0.417 0.194 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.227 0.227 43 11.221 0.410 0.202 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.222 0.229 0.243 44 11.180 0.326 0.247 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 45 11.219 0.405 0.204 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.222 0.229 0.243 46 11.179 0.324 0.248 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 47 11.221 0.418 0.197 1.977 1.980 1.976 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.221 0.227 0.241 48 11.184 0.332 0.244 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.235 0.227 61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.231 62 11.162 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.231 64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 65 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.231 66 11.162 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 67 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 11.180 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.226 70 11.182 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.233 71 11.176 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 72 11.180 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.321 0.243 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 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 337 MB siesta: ============================== Begin CG move = 34 ============================== outcoor: Atomic coordinates (fractional): 0.48424775 0.44158090 0.38801681 2 1 O 0.48447873 0.90791153 0.38017044 2 2 O 0.98428441 0.16518312 0.38018624 2 3 O 0.98463608 0.64695551 0.38235296 2 4 O 0.65147209 0.16137632 0.38119412 2 5 O 0.65065170 0.64651678 0.38259400 2 6 O 0.81824922 0.44472004 0.38899091 2 7 O 0.81713180 0.91091913 0.37965616 2 8 O 0.15050391 0.44389586 0.38823286 2 9 O 0.15151430 0.91118668 0.37971719 2 10 O 0.31730704 0.16146189 0.38127640 2 11 O 0.31772943 0.64650559 0.38251460 2 12 O 0.65074778 0.31077321 0.36545813 3 13 Zn 0.65087391 0.83841357 0.36857876 3 14 Zn 0.98456060 0.31805624 0.36564478 3 15 Zn 0.98450937 0.83873176 0.36926625 3 16 Zn 0.31761347 0.30998810 0.36501258 3 17 Zn 0.31778005 0.83840020 0.36870204 3 18 Zn 0.48438812 0.07698837 0.36999841 3 19 Zn 0.48431885 0.61383559 0.35988467 3 20 Zn 0.15035643 0.07835884 0.36883394 3 21 Zn 0.15105787 0.60609289 0.36018627 3 22 Zn 0.81834887 0.07836174 0.36886394 3 23 Zn 0.81768223 0.60616206 0.36053720 3 24 Zn 0.65114673 0.33501909 0.32498755 2 25 O 0.65103116 0.82794485 0.32493254 2 26 O 0.98434478 0.33465532 0.32495464 2 27 O 0.98441399 0.82885679 0.32532403 2 28 O 0.31750825 0.33494860 0.32472248 2 29 O 0.31768305 0.82806892 0.32499609 2 30 O 0.48432633 0.08294034 0.32419913 2 31 O 0.48444644 0.58328135 0.32085186 2 32 O 0.15250609 0.08310156 0.32408691 2 33 O 0.15106471 0.58314880 0.32079970 2 34 O 0.81629341 0.08300371 0.32412463 2 35 O 0.81768206 0.58312608 0.32100933 2 36 O 0.81807230 0.41223818 0.30885803 3 37 Zn 0.81767183 0.91402477 0.31078043 3 38 Zn 0.15052175 0.41219123 0.30883947 3 39 Zn 0.15109469 0.91405270 0.31072938 3 40 Zn 0.48458529 0.41233803 0.30874488 3 41 Zn 0.48433139 0.91421105 0.31070185 3 42 Zn 0.65042141 0.16191819 0.30896307 3 43 Zn 0.65117129 0.67145128 0.30693307 3 44 Zn 0.31835363 0.16183290 0.30895578 3 45 Zn 0.31770565 0.67151991 0.30697370 3 46 Zn 0.98435349 0.15976691 0.30920896 3 47 Zn 0.98424588 0.67244409 0.30720245 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31882999 0.50998501 0.40260327 1 133 Al 0.64874919 0.51013720 0.40265474 1 134 Al 0.98540820 0.51393817 0.40383580 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 35 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 -6.0371 D Electric field for dipole correction = 0.000000 0.000000 0.001669 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.8201 -118192.1044 -118192.1237 0.0310 -3.8684 Dipole moment in unit cell = 0.0000 0.0000 -2.6784 D Electric field for dipole correction = 0.000000 0.000000 0.000740 Ry/Bohr/e siesta: 2 -118191.9812 -118191.7767 -118191.7960 0.0577 -4.4530 Dipole moment in unit cell = 0.0000 0.0000 -4.9094 D Electric field for dipole correction = 0.000000 0.000000 0.001357 Ry/Bohr/e siesta: 3 -118191.8168 -118192.0055 -118192.0263 0.0203 -4.0638 Dipole moment in unit cell = 0.0000 0.0000 -4.9454 D Electric field for dipole correction = 0.000000 0.000000 0.001367 Ry/Bohr/e siesta: 4 -118191.8159 -118192.0060 -118192.0253 0.0203 -4.0575 Dipole moment in unit cell = 0.0000 0.0000 -5.3934 D Electric field for dipole correction = 0.000000 0.000000 0.001491 Ry/Bohr/e siesta: 5 -118191.8103 -118191.8488 -118191.8682 0.0054 -3.9792 Dipole moment in unit cell = 0.0000 0.0000 -5.4003 D Electric field for dipole correction = 0.000000 0.000000 0.001493 Ry/Bohr/e siesta: 6 -118191.8096 -118191.8460 -118191.8654 0.0050 -3.9781 Dipole moment in unit cell = 0.0000 0.0000 -5.4281 D Electric field for dipole correction = 0.000000 0.000000 0.001500 Ry/Bohr/e siesta: 7 -118191.8073 -118191.8080 -118191.8274 0.0016 -3.9745 Dipole moment in unit cell = 0.0000 0.0000 -5.3953 D Electric field for dipole correction = 0.000000 0.000000 0.001491 Ry/Bohr/e siesta: 8 -118191.8074 -118191.8047 -118191.8240 0.0013 -3.9813 Dipole moment in unit cell = 0.0000 0.0000 -5.4039 D Electric field for dipole correction = 0.000000 0.000000 0.001494 Ry/Bohr/e siesta: 9 -118191.8072 -118191.8040 -118191.8234 0.0012 -3.9801 Dipole moment in unit cell = 0.0000 0.0000 -5.4019 D Electric field for dipole correction = 0.000000 0.000000 0.001493 Ry/Bohr/e siesta: 10 -118191.8072 -118191.8052 -118191.8246 0.0009 -3.9795 Dipole moment in unit cell = 0.0000 0.0000 -5.3997 D Electric field for dipole correction = 0.000000 0.000000 0.001492 Ry/Bohr/e siesta: 11 -118191.8072 -118191.8053 -118191.8246 0.0008 -3.9799 Dipole moment in unit cell = 0.0000 0.0000 -5.4067 D Electric field for dipole correction = 0.000000 0.000000 0.001494 Ry/Bohr/e siesta: 12 -118191.8072 -118191.8061 -118191.8255 0.0002 -3.9784 Dipole moment in unit cell = 0.0000 0.0000 -5.4080 D Electric field for dipole correction = 0.000000 0.000000 0.001495 Ry/Bohr/e siesta: E_KS(eV) = -118191.8063 siesta: Atomic forces (eV/Ang): 1 -0.002679 -0.007951 0.044029 2 -0.014449 0.085911 0.023000 3 0.008834 0.013294 0.053339 4 0.023131 0.082992 -0.001848 5 -0.015306 0.004279 0.134107 6 -0.006544 0.038802 -0.059694 7 -0.014252 -0.006659 0.007163 8 0.008927 -0.083466 0.032739 9 0.012238 -0.029658 0.045524 10 0.013864 -0.096503 0.037960 11 0.010420 0.033162 0.108192 12 -0.010799 0.018353 -0.075318 13 -0.011524 0.133259 -0.085607 14 0.157528 -0.002763 0.078814 15 -0.003417 0.084653 0.034982 16 -0.026184 -0.098223 0.177667 17 0.031736 0.214151 0.064905 18 -0.141534 -0.004167 0.116296 19 -0.009503 -0.087672 -0.069764 20 0.000011 0.101934 -0.010435 21 0.022553 -0.054434 0.198250 22 -0.011129 0.084844 -0.065406 23 -0.015156 -0.077967 0.188719 24 0.011789 0.061832 -0.073653 25 -0.019495 0.000758 0.029486 26 -0.046639 -0.082264 0.109661 27 -0.001765 -0.010331 -0.048161 28 0.005460 -0.097917 0.054466 29 0.039582 0.005468 0.017165 30 0.039276 -0.094283 0.111362 31 0.008975 0.038764 0.019242 32 -0.005109 0.000396 -0.066346 33 -0.099615 0.013812 -0.068669 34 -0.004370 0.002906 -0.026100 35 0.090708 0.022403 -0.088846 36 -0.000288 0.012588 0.030961 37 -0.029240 0.022790 -0.030887 38 0.026257 0.044779 0.004458 39 0.018238 0.025747 -0.064851 40 -0.026887 0.033028 0.016884 41 -0.012944 0.015233 0.070611 42 0.000691 0.069887 -0.004190 43 0.030658 -0.019251 0.025465 44 0.034231 -0.028828 -0.035040 45 -0.025104 -0.026697 -0.010764 46 -0.024058 -0.009645 -0.041842 47 -0.001837 0.279857 0.030174 48 -0.004486 -0.127994 -0.074978 49 -0.013493 0.005148 0.437604 50 -0.001484 -0.118057 0.723571 51 0.006515 -0.000010 0.422359 52 0.000369 -0.112131 0.720454 53 0.006524 0.002016 0.417411 54 0.002347 -0.118623 0.706374 55 -0.011104 0.183445 0.683005 56 -0.001210 -0.060767 0.074135 57 -0.005022 0.152983 0.661361 58 -0.008213 -0.061367 0.067926 59 0.009517 0.178728 0.667606 60 0.006294 -0.059626 0.039641 61 -0.005836 -0.045141 0.032724 62 0.004404 0.024462 -0.158726 63 0.003056 -0.046684 0.020186 64 -0.003275 0.040203 -0.176632 65 0.011492 -0.044784 0.031470 66 0.006013 0.025495 -0.150425 67 -0.020123 -0.196393 -0.293864 68 -0.002833 0.204599 -0.187226 69 0.007144 -0.202758 -0.269572 70 0.000119 0.204126 -0.184119 71 0.016728 -0.196509 -0.298910 72 0.005439 0.219117 -0.189225 73 -0.000856 0.021310 -0.007399 74 -0.002687 -0.008470 0.103544 75 0.002281 0.020987 -0.002268 76 0.004964 -0.009803 0.112483 77 0.003033 0.020433 -0.008279 78 0.002649 -0.010211 0.096922 79 0.003251 0.044686 0.106483 80 0.001266 -0.040530 0.046335 81 -0.000484 0.042767 0.099791 82 -0.000029 -0.039262 0.042463 83 -0.000072 0.043503 0.110081 84 0.000273 -0.043516 0.053130 85 0.000569 -0.004402 0.067357 86 0.001979 0.082895 0.026299 87 -0.002851 -0.000124 0.072237 88 -0.005971 0.082045 0.029003 89 0.000165 -0.007419 0.071903 90 0.001011 0.082177 0.029074 91 -0.000418 -0.028929 -0.161090 92 -0.001445 -0.010073 -0.120325 93 0.002207 -0.030684 -0.167428 94 0.002372 -0.011043 -0.119995 95 -0.002725 -0.033018 -0.172459 96 -0.001465 -0.004975 -0.118030 97 0.000491 0.033532 0.164151 98 0.001541 0.009573 0.179728 99 -0.000287 0.034056 0.164543 100 0.000002 0.010197 0.179120 101 0.000366 0.033208 0.164897 102 0.000042 0.009585 0.180604 103 0.001777 -0.015530 0.040934 104 0.001817 -0.023339 0.018090 105 -0.000973 -0.015275 0.039553 106 -0.000684 -0.022892 0.016158 107 -0.000403 -0.014447 0.039979 108 0.000024 -0.022140 0.019301 109 -0.000241 -0.172384 -0.168545 110 -0.000051 -0.162781 -0.182703 111 -0.000060 -0.171520 -0.168713 112 -0.000358 -0.162306 -0.181760 113 -0.000780 -0.170872 -0.169517 114 -0.000515 -0.162935 -0.182333 115 -0.000197 0.057368 -0.209194 116 -0.000988 0.079901 -0.203639 117 -0.000308 0.057021 -0.208333 118 -0.000662 0.078324 -0.204972 119 0.000197 0.054834 -0.209990 120 -0.000216 0.079562 -0.203487 121 -0.000073 0.070621 -0.342446 122 -0.000135 0.062350 -0.337819 123 -0.000026 0.071551 -0.336903 124 0.000163 0.063250 -0.334539 125 -0.000005 0.069980 -0.350442 126 0.000213 0.061071 -0.349229 127 -0.000019 -0.029371 -0.205019 128 0.000027 -0.030763 -0.207182 129 0.000035 -0.030218 -0.209964 130 -0.000061 -0.031222 -0.209384 131 -0.000002 -0.028264 -0.196726 132 -0.000030 -0.029157 -0.195575 133 -0.018555 -0.057162 -0.027723 134 0.016415 -0.052066 -0.019323 135 0.008660 -0.061806 -0.038719 ---------------------------------------- Tot 0.037320 0.104553 0.403055 ---------------------------------------- Max 0.723571 Res 0.131467 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.279857 constrained Stress-tensor-Voigt (kbar): -18.23 -17.42 -8.81 0.00 -0.51 -0.01 (Free)E + p*V (eV/cell) -118142.7919 Target enthalpy (eV/cell) -118191.8257 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.328 0.917 0.019 0.213 0.335 0.216 0.069 0.037 0.094 0.097 0.063 0.088 0.090 0.089 134 2.321 0.908 0.020 0.213 0.330 0.215 0.070 0.038 0.095 0.098 0.063 0.089 0.091 0.090 135 2.346 0.952 0.018 0.211 0.348 0.222 0.065 0.036 0.085 0.091 0.060 0.088 0.084 0.084 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.668 1.814 -0.016 1.772 1.708 1.602 -0.094 -0.078 -0.059 0.005 0.005 0.003 0.003 0.005 2 6.792 1.846 -0.031 1.675 1.900 1.669 -0.084 -0.144 -0.070 0.007 0.006 0.004 0.007 0.006 3 6.771 1.854 -0.032 1.612 1.893 1.702 -0.064 -0.138 -0.086 0.005 0.006 0.005 0.007 0.007 4 6.774 1.834 -0.032 1.798 1.700 1.734 -0.116 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 5 6.771 1.859 -0.034 1.613 1.884 1.704 -0.063 -0.136 -0.086 0.006 0.006 0.005 0.007 0.007 6 6.772 1.833 -0.031 1.798 1.699 1.732 -0.115 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 7 6.665 1.815 -0.017 1.774 1.701 1.604 -0.096 -0.078 -0.060 0.005 0.005 0.003 0.003 0.005 8 6.794 1.845 -0.031 1.675 1.906 1.669 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.669 1.818 -0.019 1.775 1.705 1.606 -0.097 -0.079 -0.061 0.006 0.005 0.003 0.003 0.005 10 6.794 1.845 -0.031 1.675 1.905 1.669 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.769 1.860 -0.034 1.614 1.880 1.703 -0.063 -0.136 -0.086 0.006 0.006 0.005 0.007 0.007 12 6.771 1.832 -0.031 1.797 1.699 1.731 -0.115 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 25 6.799 1.861 -0.043 1.801 1.694 1.758 -0.111 -0.093 -0.100 0.006 0.007 0.006 0.007 0.006 26 6.800 1.859 -0.042 1.746 1.747 1.764 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 27 6.799 1.861 -0.043 1.800 1.697 1.755 -0.110 -0.093 -0.100 0.006 0.007 0.006 0.007 0.006 28 6.797 1.859 -0.041 1.743 1.747 1.761 -0.098 -0.106 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.802 1.861 -0.044 1.802 1.696 1.760 -0.111 -0.093 -0.101 0.006 0.007 0.006 0.007 0.006 30 6.799 1.859 -0.042 1.746 1.747 1.763 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.790 1.860 -0.040 1.736 1.764 1.736 -0.097 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.821 1.862 -0.047 1.775 1.718 1.789 -0.108 -0.093 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.797 1.860 -0.041 1.744 1.766 1.737 -0.099 -0.108 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.821 1.861 -0.046 1.776 1.717 1.788 -0.108 -0.093 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.796 1.860 -0.041 1.744 1.766 1.737 -0.099 -0.108 -0.095 0.006 0.007 0.006 0.007 0.006 36 6.818 1.861 -0.046 1.775 1.716 1.788 -0.107 -0.093 -0.109 0.007 0.007 0.006 0.007 0.007 49 6.828 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.813 1.855 -0.041 1.761 1.755 1.758 -0.103 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.813 1.855 -0.041 1.762 1.755 1.758 -0.103 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 53 6.829 1.854 -0.043 1.778 1.749 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.813 1.855 -0.041 1.762 1.755 1.759 -0.103 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 55 6.816 1.856 -0.042 1.758 1.756 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.835 1.856 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.834 1.855 -0.044 1.776 1.758 1.773 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.758 1.757 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.835 1.855 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.285 0.460 0.254 1.982 1.965 1.967 1.983 1.963 0.006 0.009 0.010 0.006 0.005 0.238 0.243 0.193 14 11.213 0.362 0.243 1.969 1.983 1.975 1.977 1.972 0.005 0.003 0.008 0.007 0.006 0.198 0.240 0.265 15 11.286 0.462 0.244 1.982 1.968 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.240 0.244 0.195 16 11.210 0.370 0.236 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.007 0.007 0.006 0.199 0.238 0.261 17 11.284 0.458 0.255 1.983 1.965 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.237 0.242 0.193 18 11.212 0.364 0.242 1.969 1.983 1.975 1.977 1.972 0.005 0.003 0.008 0.007 0.006 0.199 0.240 0.264 19 11.191 0.359 0.227 1.975 1.981 1.975 1.981 1.971 0.006 0.004 0.007 0.004 0.007 0.237 0.229 0.228 20 11.173 0.355 0.280 1.979 1.977 1.964 1.973 1.976 0.003 0.007 0.008 0.009 0.005 0.191 0.218 0.227 21 11.187 0.350 0.229 1.975 1.980 1.975 1.980 1.972 0.006 0.005 0.007 0.004 0.006 0.238 0.231 0.229 22 11.173 0.366 0.272 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.193 0.216 0.224 23 11.186 0.350 0.229 1.975 1.980 1.975 1.980 1.972 0.006 0.005 0.007 0.004 0.006 0.237 0.231 0.228 24 11.173 0.367 0.271 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.193 0.216 0.224 37 11.177 0.360 0.222 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.225 0.229 0.229 38 11.217 0.412 0.197 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.228 39 11.174 0.356 0.223 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.225 0.229 0.228 40 11.218 0.412 0.197 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.228 41 11.175 0.358 0.222 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.228 42 11.219 0.414 0.195 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.227 0.227 43 11.217 0.405 0.204 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.222 0.229 0.242 44 11.179 0.324 0.248 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.235 0.227 45 11.216 0.401 0.206 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.222 0.229 0.242 46 11.179 0.322 0.249 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 47 11.217 0.411 0.201 1.977 1.980 1.976 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.221 0.227 0.241 48 11.181 0.328 0.246 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.227 61 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.163 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 63 11.172 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.162 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 67 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 68 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 70 11.181 0.348 0.228 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 71 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 72 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.321 0.243 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 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 cgvc: Finished line minimization 13. Mean atomic displacement = 0.0168 * Maximum dynamic memory allocated = 339 MB siesta: ============================== Begin CG move = 35 ============================== outcoor: Atomic coordinates (fractional): 0.48418732 0.44110546 0.38780066 2 1 O 0.48448347 0.90763390 0.38032019 2 2 O 0.98432999 0.16588284 0.38051161 2 3 O 0.98489397 0.64733450 0.38215102 2 4 O 0.65158334 0.16041612 0.38178665 2 5 O 0.65058422 0.64681101 0.38255189 2 6 O 0.81825280 0.44524051 0.38881108 2 7 O 0.81697062 0.91108493 0.37995192 2 8 O 0.15045038 0.44402219 0.38806783 2 9 O 0.15172804 0.91124411 0.38000667 2 10 O 0.31716445 0.16081550 0.38187646 2 11 O 0.31751564 0.64659964 0.38243900 2 12 O 0.65129769 0.31059827 0.36551692 3 13 Zn 0.65155323 0.83827420 0.36882971 3 14 Zn 0.98457736 0.31862712 0.36568402 3 15 Zn 0.98443558 0.83857894 0.36993564 3 16 Zn 0.31713805 0.31049240 0.36528697 3 17 Zn 0.31713832 0.83824402 0.36905647 3 18 Zn 0.48430190 0.07634327 0.37045524 3 19 Zn 0.48431466 0.61482269 0.35990459 3 20 Zn 0.15039306 0.07814359 0.36946335 3 21 Zn 0.15103625 0.60693543 0.35998843 3 22 Zn 0.81838945 0.07813638 0.36948644 3 23 Zn 0.81766740 0.60679052 0.36040843 3 24 Zn 0.65105759 0.33493638 0.32533214 2 25 O 0.65075610 0.82732347 0.32522445 2 26 O 0.98430210 0.33348504 0.32479712 2 27 O 0.98446588 0.82787899 0.32567754 2 28 O 0.31773562 0.33488741 0.32497944 2 29 O 0.31790104 0.82737961 0.32530418 2 30 O 0.48443306 0.08314756 0.32435194 2 31 O 0.48441148 0.58312063 0.32085282 2 32 O 0.15221762 0.08289843 0.32416981 2 33 O 0.15130082 0.58291431 0.32066508 2 34 O 0.81647480 0.08279883 0.32418698 2 35 O 0.81742724 0.58293595 0.32101907 2 36 O 0.81780531 0.41221266 0.30885847 3 37 Zn 0.81792091 0.91401154 0.31103232 3 38 Zn 0.15072227 0.41214554 0.30880652 3 39 Zn 0.15084490 0.91397990 0.31099833 3 40 Zn 0.48453631 0.41206276 0.30891501 3 41 Zn 0.48431679 0.91482916 0.31090454 3 42 Zn 0.65057540 0.16173072 0.30902187 3 43 Zn 0.65115170 0.67118190 0.30691495 3 44 Zn 0.31828331 0.16158784 0.30896237 3 45 Zn 0.31786353 0.67140029 0.30692796 3 46 Zn 0.98431364 0.16132030 0.30924367 3 47 Zn 0.98416988 0.67165279 0.30710805 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31842698 0.50968233 0.40255810 1 133 Al 0.64899306 0.50996629 0.40266045 1 134 Al 0.98565707 0.51375275 0.40372613 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.8770 D Electric field for dipole correction = 0.000000 0.000000 0.001348 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.8475 -118191.5459 -118191.5653 0.0244 -4.0734 Dipole moment in unit cell = 0.0000 0.0000 -7.1444 D Electric field for dipole correction = 0.000000 0.000000 0.001975 Ry/Bohr/e siesta: 2 -118191.8856 -118191.7990 -118191.8183 0.0420 -3.7146 Dipole moment in unit cell = 0.0000 0.0000 -5.7358 D Electric field for dipole correction = 0.000000 0.000000 0.001585 Ry/Bohr/e siesta: 3 -118191.8355 -118191.6539 -118191.6733 0.0146 -3.9374 Dipole moment in unit cell = 0.0000 0.0000 -5.7707 D Electric field for dipole correction = 0.000000 0.000000 0.001595 Ry/Bohr/e siesta: 4 -118191.8354 -118191.6978 -118191.7171 0.0108 -3.9338 Dipole moment in unit cell = 0.0000 0.0000 -5.3417 D Electric field for dipole correction = 0.000000 0.000000 0.001476 Ry/Bohr/e siesta: 5 -118191.8371 -118191.7988 -118191.8181 0.0029 -4.0089 Dipole moment in unit cell = 0.0000 0.0000 -5.3178 D Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e siesta: 6 -118191.8357 -118191.8252 -118191.8446 0.0013 -4.0091 Dipole moment in unit cell = 0.0000 0.0000 -5.3027 D Electric field for dipole correction = 0.000000 0.000000 0.001466 Ry/Bohr/e siesta: 7 -118191.8358 -118191.8288 -118191.8482 0.0012 -4.0104 Dipole moment in unit cell = 0.0000 0.0000 -5.3347 D Electric field for dipole correction = 0.000000 0.000000 0.001475 Ry/Bohr/e siesta: 8 -118191.8352 -118191.8329 -118191.8522 0.0007 -4.0048 Dipole moment in unit cell = 0.0000 0.0000 -5.3362 D Electric field for dipole correction = 0.000000 0.000000 0.001475 Ry/Bohr/e siesta: 9 -118191.8352 -118191.8329 -118191.8523 0.0007 -4.0045 Dipole moment in unit cell = 0.0000 0.0000 -5.3341 D Electric field for dipole correction = 0.000000 0.000000 0.001474 Ry/Bohr/e siesta: 10 -118191.8353 -118191.8340 -118191.8534 0.0005 -4.0053 Dipole moment in unit cell = 0.0000 0.0000 -5.3299 D Electric field for dipole correction = 0.000000 0.000000 0.001473 Ry/Bohr/e siesta: E_KS(eV) = -118191.8345 siesta: Atomic forces (eV/Ang): 1 -0.009854 0.061421 0.096300 2 0.000831 -0.006641 0.010173 3 0.002703 0.059563 -0.008932 4 0.003234 0.009575 0.103118 5 -0.058035 0.332739 0.031081 6 0.031899 -0.022798 -0.001514 7 0.025036 -0.024389 0.020914 8 0.064165 -0.117047 0.089633 9 -0.002475 -0.058170 0.037863 10 -0.076118 -0.108941 0.094757 11 0.053503 0.321535 -0.010938 12 -0.028218 -0.033269 -0.013884 13 -0.076045 -0.164943 0.115438 14 -0.051732 0.001568 0.146040 15 -0.005042 -0.052390 -0.031568 16 -0.005600 -0.103034 -0.071431 17 0.094793 -0.162989 0.136219 18 0.056829 -0.013271 0.159367 19 -0.011114 0.056451 -0.121987 20 0.005332 0.013399 -0.084766 21 -0.008260 0.070463 0.092394 22 0.020472 -0.024333 -0.097486 23 0.022860 0.048121 0.080542 24 -0.013381 -0.007293 -0.052394 25 0.021191 0.015840 -0.108475 26 -0.016471 -0.050652 0.064066 27 -0.000373 0.146890 0.039482 28 -0.006036 -0.111499 0.030272 29 -0.023048 -0.009253 -0.000631 30 0.021170 -0.048160 0.078177 31 -0.005709 0.067999 0.026975 32 0.003534 -0.006088 -0.030355 33 -0.091169 0.056885 -0.030299 34 -0.033147 -0.020910 -0.022740 35 0.101166 0.064683 -0.036129 36 0.030516 -0.027965 -0.027299 37 -0.016996 -0.008339 -0.017141 38 0.007408 0.005940 -0.038427 39 0.021392 -0.021638 -0.042125 40 0.004722 0.011923 -0.027639 41 0.003520 0.062342 -0.015022 42 -0.002434 -0.008888 -0.014926 43 0.027291 -0.006830 0.031201 44 0.009172 0.065786 -0.019081 45 -0.042783 0.006440 0.036603 46 -0.014827 0.054284 -0.013582 47 0.003840 -0.032157 0.028381 48 0.001130 0.067998 0.012263 49 -0.017290 0.006892 0.460286 50 -0.003974 -0.131189 0.769901 51 0.006986 -0.001408 0.422035 52 0.002901 -0.124928 0.768472 53 0.010279 -0.006528 0.491757 54 0.002101 -0.118042 0.756703 55 -0.014060 0.195651 0.707399 56 0.002922 -0.066884 0.075295 57 -0.005499 0.172377 0.648125 58 -0.011891 -0.074351 0.040068 59 0.012991 0.187907 0.680152 60 0.005615 -0.064167 0.022710 61 0.002580 -0.058316 0.048107 62 -0.001804 0.029827 -0.170567 63 0.004584 -0.054890 0.021583 64 -0.003963 0.036416 -0.174651 65 0.001670 -0.060062 0.047002 66 0.013104 0.029624 -0.157681 67 -0.011222 -0.199743 -0.297482 68 -0.010235 0.219128 -0.177195 69 0.008670 -0.218305 -0.277757 70 0.001282 0.228029 -0.172656 71 0.006005 -0.202085 -0.304463 72 0.011623 0.233620 -0.178748 73 -0.001824 0.023509 -0.011456 74 -0.001937 -0.010115 0.108455 75 0.002211 0.023149 -0.003176 76 0.005118 -0.010647 0.113985 77 0.004054 0.022975 -0.012366 78 0.001749 -0.011631 0.101531 79 0.002385 0.046234 0.108132 80 0.002481 -0.043102 0.041933 81 -0.000793 0.046986 0.101667 82 -0.000209 -0.043653 0.037741 83 0.001101 0.045330 0.111478 84 -0.000783 -0.046260 0.049402 85 0.000578 -0.007557 0.069292 86 0.002105 0.087058 0.024187 87 -0.003774 -0.002676 0.072314 88 -0.005168 0.085576 0.028238 89 0.001068 -0.009894 0.072300 90 0.000081 0.085512 0.028115 91 -0.000422 -0.029958 -0.162930 92 -0.001486 -0.010006 -0.117198 93 0.002165 -0.031880 -0.169557 94 0.002648 -0.010880 -0.117100 95 -0.002673 -0.033142 -0.173011 96 -0.001702 -0.005881 -0.116339 97 0.000645 0.034248 0.163920 98 0.001422 0.008610 0.180051 99 -0.000273 0.034921 0.164159 100 -0.000014 0.009124 0.179653 101 0.000178 0.033930 0.164671 102 0.000214 0.008691 0.181063 103 0.001776 -0.015319 0.041824 104 0.001750 -0.023428 0.017207 105 -0.000981 -0.015215 0.040352 106 -0.000643 -0.022850 0.015449 107 -0.000397 -0.014251 0.040913 108 0.000050 -0.022234 0.018376 109 -0.000242 -0.172704 -0.168387 110 -0.000084 -0.162323 -0.183030 111 -0.000108 -0.171923 -0.168329 112 -0.000304 -0.161801 -0.182295 113 -0.000729 -0.171252 -0.169134 114 -0.000534 -0.162451 -0.182889 115 -0.000201 0.056553 -0.209396 116 -0.000966 0.080642 -0.203406 117 -0.000339 0.056282 -0.208561 118 -0.000617 0.079006 -0.204759 119 0.000240 0.054089 -0.210228 120 -0.000282 0.080233 -0.203227 121 -0.000069 0.070954 -0.342043 122 -0.000139 0.062164 -0.337292 123 -0.000037 0.071896 -0.336481 124 0.000182 0.063043 -0.334015 125 0.000008 0.070371 -0.350011 126 0.000198 0.060824 -0.348715 127 -0.000019 -0.029418 -0.205564 128 0.000028 -0.030857 -0.207705 129 0.000031 -0.030265 -0.210502 130 -0.000057 -0.031319 -0.209916 131 0.000002 -0.028311 -0.197265 132 -0.000036 -0.029256 -0.196107 133 0.046868 0.004935 -0.069894 134 -0.045370 -0.003544 -0.087708 135 -0.008705 0.034502 -0.063604 ---------------------------------------- Tot 0.051636 0.143875 0.273690 ---------------------------------------- Max 0.769901 Res 0.135672 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.332739 constrained Stress-tensor-Voigt (kbar): -17.98 -17.05 -8.23 0.00 -0.79 -0.00 (Free)E + p*V (eV/cell) -118144.1327 Target enthalpy (eV/cell) -118191.8538 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.332 0.921 0.019 0.213 0.336 0.216 0.069 0.038 0.093 0.097 0.063 0.088 0.090 0.089 134 2.325 0.915 0.019 0.213 0.331 0.215 0.070 0.038 0.094 0.098 0.063 0.089 0.090 0.090 135 2.348 0.956 0.018 0.212 0.348 0.221 0.065 0.037 0.085 0.091 0.060 0.088 0.084 0.084 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.665 1.814 -0.016 1.770 1.710 1.597 -0.094 -0.079 -0.058 0.005 0.005 0.003 0.003 0.005 2 6.793 1.845 -0.031 1.676 1.902 1.669 -0.084 -0.144 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.770 1.854 -0.032 1.612 1.894 1.702 -0.065 -0.138 -0.086 0.005 0.006 0.004 0.007 0.007 4 6.774 1.834 -0.032 1.796 1.701 1.735 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 5 6.767 1.860 -0.034 1.614 1.881 1.702 -0.065 -0.136 -0.085 0.006 0.006 0.005 0.007 0.007 6 6.772 1.832 -0.031 1.796 1.700 1.732 -0.115 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 7 6.667 1.815 -0.017 1.775 1.703 1.605 -0.096 -0.078 -0.061 0.005 0.005 0.003 0.003 0.005 8 6.798 1.844 -0.031 1.676 1.909 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.672 1.818 -0.019 1.775 1.708 1.608 -0.097 -0.080 -0.062 0.006 0.005 0.003 0.003 0.005 10 6.798 1.843 -0.031 1.676 1.909 1.670 -0.083 -0.146 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.766 1.861 -0.034 1.614 1.877 1.702 -0.065 -0.136 -0.085 0.005 0.006 0.005 0.007 0.007 12 6.771 1.832 -0.031 1.796 1.700 1.732 -0.115 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 25 6.799 1.861 -0.043 1.803 1.691 1.760 -0.111 -0.092 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.746 1.744 1.764 -0.099 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 27 6.800 1.861 -0.044 1.797 1.700 1.757 -0.110 -0.094 -0.101 0.006 0.007 0.006 0.007 0.006 28 6.792 1.859 -0.040 1.742 1.744 1.758 -0.098 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.801 1.861 -0.044 1.803 1.694 1.759 -0.111 -0.093 -0.101 0.006 0.007 0.006 0.007 0.006 30 6.796 1.859 -0.041 1.745 1.744 1.763 -0.099 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.788 1.861 -0.040 1.734 1.764 1.735 -0.097 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.821 1.862 -0.047 1.774 1.719 1.789 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.007 0.007 33 6.792 1.860 -0.041 1.739 1.766 1.736 -0.098 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.822 1.862 -0.046 1.776 1.719 1.789 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.793 1.860 -0.041 1.738 1.766 1.736 -0.098 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 36 6.820 1.861 -0.046 1.775 1.717 1.789 -0.108 -0.093 -0.110 0.007 0.007 0.006 0.008 0.007 49 6.828 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.811 1.855 -0.041 1.760 1.755 1.757 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.811 1.855 -0.041 1.760 1.755 1.757 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.828 1.854 -0.043 1.777 1.748 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.812 1.855 -0.041 1.761 1.755 1.758 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.835 1.856 -0.044 1.777 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.815 1.856 -0.042 1.757 1.756 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.834 1.855 -0.044 1.776 1.757 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.758 1.756 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.777 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 11.283 0.461 0.252 1.982 1.965 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.237 0.242 0.192 14 11.210 0.360 0.243 1.969 1.983 1.975 1.977 1.972 0.005 0.003 0.007 0.007 0.006 0.198 0.240 0.264 15 11.286 0.463 0.244 1.982 1.968 1.968 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.239 0.244 0.195 16 11.208 0.370 0.235 1.968 1.984 1.974 1.979 1.972 0.005 0.002 0.007 0.006 0.006 0.199 0.238 0.260 17 11.284 0.461 0.252 1.982 1.965 1.967 1.983 1.965 0.006 0.009 0.010 0.006 0.005 0.237 0.242 0.192 18 11.210 0.361 0.242 1.968 1.983 1.975 1.977 1.972 0.005 0.003 0.007 0.007 0.006 0.198 0.240 0.264 19 11.194 0.362 0.226 1.975 1.981 1.975 1.981 1.971 0.007 0.004 0.007 0.004 0.007 0.237 0.229 0.229 20 11.170 0.351 0.281 1.979 1.977 1.964 1.973 1.976 0.003 0.007 0.008 0.009 0.005 0.190 0.219 0.227 21 11.189 0.354 0.228 1.975 1.980 1.975 1.981 1.971 0.006 0.004 0.007 0.004 0.006 0.237 0.231 0.228 22 11.170 0.363 0.273 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.193 0.216 0.224 23 11.188 0.353 0.228 1.975 1.980 1.975 1.981 1.971 0.006 0.004 0.007 0.004 0.006 0.237 0.231 0.228 24 11.169 0.363 0.272 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.192 0.216 0.224 37 11.179 0.362 0.221 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 38 11.222 0.420 0.193 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.237 0.226 0.228 39 11.176 0.358 0.223 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.225 0.229 0.228 40 11.222 0.421 0.192 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.237 0.226 0.228 41 11.176 0.362 0.220 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.228 0.228 42 11.222 0.421 0.192 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.227 0.227 43 11.220 0.408 0.203 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.243 44 11.179 0.324 0.248 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.234 0.235 0.227 45 11.219 0.406 0.204 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.221 0.229 0.243 46 11.178 0.321 0.250 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 47 11.215 0.408 0.201 1.977 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.006 0.006 0.221 0.227 0.241 48 11.182 0.328 0.246 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.235 0.235 0.227 61 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 65 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.162 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 67 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.181 0.348 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.233 71 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 72 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.321 0.243 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 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 340 MB siesta: ============================== Begin CG move = 36 ============================== outcoor: Atomic coordinates (fractional): 0.48419020 0.44112811 0.38781096 2 1 O 0.48448324 0.90764713 0.38031305 2 2 O 0.98432782 0.16584950 0.38049611 2 3 O 0.98488168 0.64731644 0.38216064 2 4 O 0.65157803 0.16046188 0.38175841 2 5 O 0.65058744 0.64679699 0.38255390 2 6 O 0.81825263 0.44521571 0.38881964 2 7 O 0.81697830 0.91107703 0.37993782 2 8 O 0.15045293 0.44401617 0.38807569 2 9 O 0.15171785 0.91124137 0.37999288 2 10 O 0.31717124 0.16084630 0.38184787 2 11 O 0.31752583 0.64659516 0.38244260 2 12 O 0.65127149 0.31060660 0.36551411 3 13 Zn 0.65152087 0.83828084 0.36881775 3 14 Zn 0.98457656 0.31859992 0.36568215 3 15 Zn 0.98443910 0.83858622 0.36990374 3 16 Zn 0.31716070 0.31046837 0.36527390 3 17 Zn 0.31716890 0.83825146 0.36903958 3 18 Zn 0.48430600 0.07637401 0.37043347 3 19 Zn 0.48431486 0.61477566 0.35990364 3 20 Zn 0.15039132 0.07815385 0.36943336 3 21 Zn 0.15103728 0.60689528 0.35999786 3 22 Zn 0.81838751 0.07814712 0.36945678 3 23 Zn 0.81766811 0.60676058 0.36041456 3 24 Zn 0.65106184 0.33494032 0.32531572 2 25 O 0.65076920 0.82735308 0.32521054 2 26 O 0.98430414 0.33354080 0.32480463 2 27 O 0.98446341 0.82792558 0.32566070 2 28 O 0.31772479 0.33489033 0.32496720 2 29 O 0.31789065 0.82741245 0.32528950 2 30 O 0.48442797 0.08313769 0.32434466 2 31 O 0.48441314 0.58312829 0.32085277 2 32 O 0.15223136 0.08290811 0.32416586 2 33 O 0.15128957 0.58292548 0.32067149 2 34 O 0.81646616 0.08280859 0.32418401 2 35 O 0.81743938 0.58294501 0.32101860 2 36 O 0.81781803 0.41221388 0.30885845 3 37 Zn 0.81790904 0.91401217 0.31102031 3 38 Zn 0.15071272 0.41214772 0.30880809 3 39 Zn 0.15085680 0.91398336 0.31098551 3 40 Zn 0.48453865 0.41207587 0.30890691 3 41 Zn 0.48431749 0.91479971 0.31089488 3 42 Zn 0.65056806 0.16173965 0.30901907 3 43 Zn 0.65115263 0.67119473 0.30691582 3 44 Zn 0.31828666 0.16159951 0.30896206 3 45 Zn 0.31785600 0.67140599 0.30693014 3 46 Zn 0.98431554 0.16124628 0.30924202 3 47 Zn 0.98417350 0.67169049 0.30711255 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31844618 0.50969675 0.40256025 1 133 Al 0.64898144 0.50997444 0.40266018 1 134 Al 0.98564521 0.51376158 0.40373136 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 37 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 -5.3541 D Electric field for dipole correction = 0.000000 0.000000 0.001480 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.8350 -118191.8477 -118191.8670 0.0206 -4.0013 Dipole moment in unit cell = 0.0000 0.0000 -5.2640 D Electric field for dipole correction = 0.000000 0.000000 0.001455 Ry/Bohr/e siesta: 2 -118191.8359 -118191.8358 -118191.8551 0.0020 -4.0149 Dipole moment in unit cell = 0.0000 0.0000 -5.2859 D Electric field for dipole correction = 0.000000 0.000000 0.001461 Ry/Bohr/e siesta: 3 -118191.8357 -118191.8383 -118191.8577 0.0043 -4.0116 Dipole moment in unit cell = 0.0000 0.0000 -5.3365 D Electric field for dipole correction = 0.000000 0.000000 0.001475 Ry/Bohr/e siesta: 4 -118191.8353 -118191.8355 -118191.8548 0.0004 -4.0034 Dipole moment in unit cell = 0.0000 0.0000 -5.3340 D Electric field for dipole correction = 0.000000 0.000000 0.001474 Ry/Bohr/e siesta: E_KS(eV) = -118191.8355 siesta: Atomic forces (eV/Ang): 1 -0.009368 0.058439 0.094201 2 0.000070 -0.002117 0.011653 3 0.002837 0.057659 -0.005949 4 0.003891 0.012841 0.099246 5 -0.056117 0.319476 0.036478 6 0.030295 -0.019943 -0.003365 7 0.023149 -0.023894 0.021124 8 0.061531 -0.115257 0.088260 9 -0.001724 -0.056316 0.038995 10 -0.071967 -0.108007 0.093730 11 0.051668 0.309479 -0.004527 12 -0.027434 -0.030899 -0.015951 13 -0.072691 -0.152007 0.106499 14 -0.042975 0.002127 0.149595 15 -0.004965 -0.046546 -0.029385 16 -0.006606 -0.103767 -0.059724 17 0.090743 -0.146892 0.133646 18 0.048746 -0.012739 0.160214 19 -0.011402 0.053031 -0.123189 20 0.005937 0.019515 -0.081136 21 -0.003873 0.061496 0.101572 22 0.019066 -0.016597 -0.097973 23 0.021270 0.042684 0.088437 24 -0.011622 -0.003004 -0.054072 25 0.019635 0.014493 -0.102856 26 -0.017733 -0.051300 0.065774 27 -0.000400 0.139931 0.035875 28 -0.005399 -0.110604 0.031399 29 -0.020282 -0.008895 -0.000248 30 0.022032 -0.049770 0.079600 31 -0.005028 0.066634 0.026474 32 0.003254 -0.005834 -0.032443 33 -0.091906 0.055384 -0.031558 34 -0.032049 -0.019692 -0.023489 35 0.100952 0.063356 -0.038253 36 0.029309 -0.026033 -0.025245 37 -0.017094 -0.007289 -0.017443 38 0.007539 0.007504 -0.038562 39 0.020579 -0.019658 -0.042646 40 0.002407 0.012614 -0.027325 41 0.002119 0.059934 -0.012252 42 -0.002404 -0.005700 -0.009462 43 0.026521 -0.006755 0.030782 44 0.009393 0.061162 -0.018435 45 -0.041549 0.005740 0.034742 46 -0.015488 0.051521 -0.013804 47 0.005024 -0.015191 0.028678 48 -0.001543 0.057260 0.010337 49 -0.017084 0.006604 0.459311 50 -0.003911 -0.130405 0.768142 51 0.006926 -0.001619 0.422108 52 0.002843 -0.124173 0.766627 53 0.010076 -0.006460 0.488627 54 0.002129 -0.117729 0.754740 55 -0.013950 0.195035 0.706560 56 0.002786 -0.066633 0.075113 57 -0.005484 0.171618 0.649125 58 -0.011730 -0.073932 0.041150 59 0.012860 0.187446 0.679768 60 0.005639 -0.063967 0.023355 61 0.002183 -0.057703 0.047432 62 -0.001512 0.029609 -0.169823 63 0.004499 -0.054459 0.021478 64 -0.003928 0.036583 -0.174498 65 0.002147 -0.059355 0.046334 66 0.012765 0.029472 -0.157081 67 -0.011621 -0.199548 -0.297324 68 -0.009878 0.218390 -0.177558 69 0.008584 -0.217552 -0.277296 70 0.001245 0.226875 -0.173108 71 0.006499 -0.201779 -0.304243 72 0.011307 0.232864 -0.179132 73 -0.001823 0.023369 -0.011226 74 -0.001980 -0.009989 0.108257 75 0.002226 0.023059 -0.003068 76 0.005117 -0.010585 0.113898 77 0.004057 0.022827 -0.012155 78 0.001755 -0.011528 0.101323 79 0.002485 0.046098 0.108028 80 0.002438 -0.042945 0.042204 81 -0.000786 0.046779 0.101523 82 -0.000232 -0.043429 0.038013 83 0.000994 0.045214 0.111412 84 -0.000722 -0.046105 0.049659 85 0.000582 -0.007429 0.069206 86 0.002105 0.086879 0.024278 87 -0.003749 -0.002577 0.072281 88 -0.005205 0.085426 0.028282 89 0.001042 -0.009801 0.072253 90 0.000117 0.085375 0.028146 91 -0.000424 -0.029920 -0.162867 92 -0.001496 -0.010006 -0.117394 93 0.002174 -0.031835 -0.169488 94 0.002643 -0.010888 -0.117290 95 -0.002680 -0.033126 -0.173013 96 -0.001690 -0.005844 -0.116479 97 0.000654 0.034255 0.163837 98 0.001433 0.008669 0.179953 99 -0.000268 0.034929 0.164074 100 -0.000017 0.009191 0.179548 101 0.000168 0.033926 0.164589 102 0.000219 0.008750 0.180958 103 0.001779 -0.015335 0.041680 104 0.001753 -0.023433 0.017137 105 -0.000972 -0.015222 0.040198 106 -0.000649 -0.022874 0.015340 107 -0.000407 -0.014276 0.040767 108 0.000049 -0.022217 0.018280 109 -0.000241 -0.172778 -0.168417 110 -0.000083 -0.162423 -0.183039 111 -0.000106 -0.171991 -0.168370 112 -0.000308 -0.161903 -0.182290 113 -0.000731 -0.171321 -0.169170 114 -0.000535 -0.162553 -0.182889 115 -0.000203 0.056657 -0.209391 116 -0.000968 0.080697 -0.203414 117 -0.000343 0.056379 -0.208558 118 -0.000619 0.079064 -0.204763 119 0.000238 0.054192 -0.210224 120 -0.000280 0.080288 -0.203228 121 -0.000059 0.070907 -0.342299 122 -0.000142 0.062134 -0.337568 123 -0.000042 0.071854 -0.336746 124 0.000183 0.063027 -0.334290 125 0.000009 0.070316 -0.350279 126 0.000202 0.060794 -0.348988 127 -0.000019 -0.029382 -0.205297 128 0.000027 -0.030826 -0.207435 129 0.000031 -0.030230 -0.210234 130 -0.000056 -0.031288 -0.209647 131 0.000002 -0.028275 -0.196997 132 -0.000036 -0.029225 -0.195838 133 0.043775 0.001676 -0.067357 134 -0.042348 -0.006386 -0.084234 135 -0.008166 0.029567 -0.062284 ---------------------------------------- Tot 0.049615 0.151113 0.306723 ---------------------------------------- Max 0.768142 Res 0.135111 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.319476 constrained Stress-tensor-Voigt (kbar): -18.00 -17.07 -8.26 0.00 -0.78 -0.00 (Free)E + p*V (eV/cell) -118144.0690 Target enthalpy (eV/cell) -118191.8549 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.332 0.921 0.019 0.213 0.336 0.216 0.069 0.038 0.093 0.097 0.063 0.088 0.090 0.089 134 2.325 0.914 0.019 0.213 0.331 0.215 0.070 0.038 0.094 0.098 0.063 0.089 0.090 0.090 135 2.348 0.956 0.018 0.212 0.348 0.221 0.065 0.037 0.085 0.091 0.060 0.088 0.084 0.084 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.665 1.814 -0.016 1.770 1.710 1.598 -0.094 -0.079 -0.058 0.005 0.005 0.003 0.003 0.005 2 6.793 1.845 -0.031 1.676 1.902 1.669 -0.084 -0.144 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.771 1.854 -0.032 1.612 1.894 1.702 -0.065 -0.138 -0.086 0.005 0.006 0.004 0.007 0.007 4 6.774 1.834 -0.032 1.796 1.701 1.735 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 5 6.767 1.860 -0.034 1.613 1.881 1.702 -0.064 -0.136 -0.085 0.006 0.006 0.005 0.007 0.007 6 6.772 1.832 -0.031 1.796 1.700 1.732 -0.115 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 7 6.667 1.815 -0.017 1.775 1.703 1.605 -0.096 -0.078 -0.061 0.005 0.005 0.003 0.003 0.005 8 6.798 1.844 -0.031 1.676 1.909 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.672 1.818 -0.019 1.775 1.707 1.608 -0.097 -0.080 -0.062 0.006 0.005 0.003 0.003 0.005 10 6.798 1.844 -0.031 1.676 1.909 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.766 1.861 -0.034 1.614 1.877 1.702 -0.064 -0.136 -0.085 0.005 0.006 0.005 0.007 0.007 12 6.772 1.832 -0.031 1.796 1.700 1.732 -0.115 -0.083 -0.090 0.008 0.008 0.005 0.004 0.006 25 6.799 1.861 -0.043 1.803 1.691 1.759 -0.111 -0.092 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.746 1.744 1.764 -0.099 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 27 6.800 1.861 -0.044 1.797 1.700 1.757 -0.110 -0.094 -0.101 0.006 0.007 0.006 0.007 0.006 28 6.792 1.859 -0.040 1.742 1.744 1.758 -0.098 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.801 1.861 -0.044 1.803 1.694 1.759 -0.111 -0.093 -0.101 0.006 0.007 0.006 0.007 0.006 30 6.796 1.859 -0.041 1.745 1.744 1.763 -0.099 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.788 1.861 -0.040 1.734 1.764 1.735 -0.097 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.821 1.862 -0.047 1.774 1.719 1.789 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.007 0.007 33 6.793 1.860 -0.040 1.739 1.766 1.736 -0.098 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.822 1.862 -0.046 1.776 1.719 1.789 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.793 1.860 -0.041 1.739 1.766 1.736 -0.098 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 36 6.820 1.861 -0.046 1.775 1.717 1.789 -0.108 -0.093 -0.110 0.007 0.007 0.006 0.007 0.007 49 6.828 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.811 1.855 -0.041 1.760 1.755 1.757 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.811 1.855 -0.041 1.760 1.755 1.757 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.828 1.854 -0.043 1.777 1.748 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.812 1.855 -0.041 1.761 1.755 1.758 -0.103 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.835 1.856 -0.044 1.777 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.815 1.856 -0.042 1.757 1.756 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.834 1.855 -0.044 1.776 1.757 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.758 1.756 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.777 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.283 0.461 0.252 1.982 1.965 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.237 0.242 0.192 14 11.211 0.360 0.243 1.969 1.983 1.975 1.977 1.972 0.005 0.003 0.007 0.007 0.006 0.198 0.240 0.264 15 11.286 0.463 0.244 1.982 1.968 1.968 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.239 0.244 0.195 16 11.208 0.370 0.235 1.968 1.984 1.974 1.979 1.972 0.005 0.002 0.007 0.006 0.006 0.199 0.238 0.260 17 11.284 0.461 0.252 1.983 1.965 1.967 1.983 1.965 0.006 0.009 0.010 0.006 0.005 0.237 0.242 0.192 18 11.210 0.361 0.242 1.968 1.983 1.975 1.977 1.972 0.005 0.003 0.007 0.007 0.006 0.198 0.240 0.264 19 11.193 0.362 0.226 1.975 1.981 1.975 1.981 1.971 0.007 0.004 0.007 0.004 0.007 0.237 0.229 0.229 20 11.170 0.351 0.281 1.979 1.977 1.964 1.973 1.976 0.003 0.007 0.008 0.009 0.005 0.191 0.219 0.227 21 11.189 0.354 0.228 1.975 1.980 1.975 1.981 1.971 0.006 0.004 0.007 0.004 0.006 0.237 0.231 0.228 22 11.170 0.363 0.273 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.193 0.216 0.224 23 11.187 0.353 0.228 1.975 1.980 1.975 1.981 1.971 0.006 0.004 0.007 0.004 0.006 0.237 0.231 0.228 24 11.169 0.363 0.272 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.192 0.216 0.224 37 11.179 0.362 0.221 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 38 11.221 0.420 0.193 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.237 0.226 0.228 39 11.175 0.358 0.223 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.225 0.229 0.228 40 11.222 0.420 0.192 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.237 0.226 0.228 41 11.176 0.362 0.220 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.228 0.228 42 11.222 0.420 0.192 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.227 0.227 43 11.220 0.408 0.203 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.243 44 11.179 0.324 0.248 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.234 0.235 0.227 45 11.219 0.405 0.204 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.221 0.229 0.243 46 11.178 0.321 0.250 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 47 11.215 0.408 0.201 1.977 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.006 0.006 0.221 0.227 0.241 48 11.182 0.328 0.246 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.235 0.235 0.227 61 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 65 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.162 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 67 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.181 0.348 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.233 71 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 72 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.321 0.243 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 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 cgvc: Finished line minimization 14. Mean atomic displacement = 0.0160 * Maximum dynamic memory allocated = 341 MB siesta: ============================== Begin CG move = 37 ============================== outcoor: Atomic coordinates (fractional): 0.48407332 0.44115936 0.38779466 2 1 O 0.48448733 0.90742530 0.38044313 2 2 O 0.98438363 0.16675517 0.38073046 2 3 O 0.98510447 0.64768516 0.38216277 2 4 O 0.65123207 0.16185946 0.38225824 2 5 O 0.65076866 0.64688510 0.38251719 2 6 O 0.81843238 0.44544700 0.38871767 2 7 O 0.81732831 0.91043765 0.38029550 2 8 O 0.15039969 0.44373768 0.38801239 2 9 O 0.15132736 0.91056890 0.38035431 2 10 O 0.31745971 0.16241254 0.38229001 2 11 O 0.31715598 0.64646087 0.38236137 2 12 O 0.65112709 0.30946874 0.36572259 3 13 Zn 0.65170062 0.83819062 0.36923661 3 14 Zn 0.98455112 0.31871888 0.36566615 3 15 Zn 0.98433334 0.83778447 0.37031253 3 16 Zn 0.31749894 0.30987279 0.36568567 3 17 Zn 0.31706142 0.83805017 0.36955229 3 18 Zn 0.48415425 0.07624246 0.37058515 3 19 Zn 0.48435713 0.61564376 0.35979325 3 20 Zn 0.15038912 0.07840011 0.37006132 3 21 Zn 0.15116693 0.60741597 0.35969847 3 22 Zn 0.81858058 0.07826119 0.37005928 3 23 Zn 0.81756811 0.60721107 0.36023467 3 24 Zn 0.65114531 0.33497442 0.32541479 2 25 O 0.65042769 0.82654817 0.32553061 2 26 O 0.98426913 0.33359180 0.32474213 2 27 O 0.98446095 0.82646105 0.32597379 2 28 O 0.31773983 0.33478561 0.32515915 2 29 O 0.31822233 0.82656683 0.32564303 2 30 O 0.48446940 0.08373419 0.32449993 2 31 O 0.48441187 0.58296934 0.32080339 2 32 O 0.15131247 0.08312295 0.32417918 2 33 O 0.15122115 0.58261953 0.32053445 2 34 O 0.81737411 0.08307493 0.32417160 2 35 O 0.81747284 0.58263026 0.32098690 2 36 O 0.81748745 0.41214649 0.30883184 3 37 Zn 0.81815314 0.91405198 0.31114929 3 38 Zn 0.15102022 0.41198330 0.30871756 3 39 Zn 0.15068824 0.91401243 0.31114461 3 40 Zn 0.48451820 0.41226686 0.30901533 3 41 Zn 0.48428818 0.91522460 0.31103198 3 42 Zn 0.65088618 0.16155459 0.30911061 3 43 Zn 0.65120982 0.67139826 0.30687378 3 44 Zn 0.31791622 0.16145411 0.30902065 3 45 Zn 0.31785570 0.67165774 0.30687458 3 46 Zn 0.98432414 0.16230834 0.30931228 3 47 Zn 0.98410482 0.67147752 0.30705786 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31847936 0.50948131 0.40242242 1 133 Al 0.64884006 0.50980420 0.40253436 1 134 Al 0.98576902 0.51381866 0.40355309 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.4540 D Electric field for dipole correction = 0.000000 0.000000 0.001508 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.8618 -118191.6611 -118191.6804 0.0295 -3.9207 Dipole moment in unit cell = 0.0000 0.0000 -4.5883 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 2 -118191.9269 -118191.8268 -118191.8462 0.0489 -4.1842 Dipole moment in unit cell = 0.0000 0.0000 -5.1075 D Electric field for dipole correction = 0.000000 0.000000 0.001412 Ry/Bohr/e siesta: 3 -118191.8541 -118191.7405 -118191.7599 0.0191 -4.0276 Dipole moment in unit cell = 0.0000 0.0000 -5.1636 D Electric field for dipole correction = 0.000000 0.000000 0.001427 Ry/Bohr/e siesta: 4 -118191.8526 -118191.7523 -118191.7716 0.0170 -4.0164 Dipole moment in unit cell = 0.0000 0.0000 -5.4085 D Electric field for dipole correction = 0.000000 0.000000 0.001495 Ry/Bohr/e siesta: 5 -118191.8508 -118191.8171 -118191.8365 0.0072 -3.9705 Dipole moment in unit cell = 0.0000 0.0000 -5.3171 D Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e siesta: 6 -118191.8496 -118191.8378 -118191.8571 0.0019 -3.9781 Dipole moment in unit cell = 0.0000 0.0000 -5.3061 D Electric field for dipole correction = 0.000000 0.000000 0.001467 Ry/Bohr/e siesta: 7 -118191.8496 -118191.8416 -118191.8610 0.0024 -3.9776 Dipole moment in unit cell = 0.0000 0.0000 -5.3048 D Electric field for dipole correction = 0.000000 0.000000 0.001466 Ry/Bohr/e siesta: 8 -118191.8492 -118191.8460 -118191.8654 0.0007 -3.9801 Dipole moment in unit cell = 0.0000 0.0000 -5.3068 D Electric field for dipole correction = 0.000000 0.000000 0.001467 Ry/Bohr/e siesta: 9 -118191.8492 -118191.8462 -118191.8656 0.0009 -3.9801 Dipole moment in unit cell = 0.0000 0.0000 -5.3162 D Electric field for dipole correction = 0.000000 0.000000 0.001469 Ry/Bohr/e siesta: 10 -118191.8492 -118191.8472 -118191.8666 0.0004 -3.9781 Dipole moment in unit cell = 0.0000 0.0000 -5.3104 D Electric field for dipole correction = 0.000000 0.000000 0.001468 Ry/Bohr/e siesta: E_KS(eV) = -118191.8481 siesta: Atomic forces (eV/Ang): 1 -0.004501 0.057609 0.080643 2 0.013040 0.105614 0.037579 3 -0.006747 -0.029250 0.012785 4 0.002474 -0.013625 0.040513 5 -0.039465 -0.141608 0.093343 6 0.005944 -0.016923 -0.008130 7 0.028784 -0.017511 0.024397 8 0.008121 0.051102 0.070317 9 -0.007599 -0.032765 0.027635 10 -0.031322 0.065208 0.063641 11 0.050166 -0.180902 0.082566 12 -0.000655 -0.021829 -0.021620 13 -0.055722 0.332461 -0.214967 14 -0.030017 -0.039097 0.120323 15 -0.000365 0.031209 -0.086882 16 0.024751 -0.034187 -0.186477 17 0.053276 0.296686 -0.289400 18 0.008480 -0.040293 0.044490 19 0.015460 0.110652 -0.046634 20 -0.009110 -0.083144 -0.058731 21 0.023736 -0.027309 -0.110476 22 -0.020983 -0.071296 0.038754 23 -0.040751 0.000531 -0.109361 24 0.031011 -0.061478 -0.008015 25 0.006683 -0.022490 -0.035281 26 0.028674 0.067474 0.038857 27 0.006037 0.190845 0.074675 28 -0.007225 0.033713 -0.007066 29 -0.024327 -0.027872 0.062257 30 -0.018851 0.064720 0.045823 31 -0.016305 0.022272 0.050616 32 0.003949 0.036211 -0.039462 33 0.019009 0.011291 0.056187 34 -0.009883 -0.018764 -0.089804 35 -0.007045 0.012832 0.063626 36 0.010718 -0.014096 -0.093993 37 0.022390 -0.019292 -0.002792 38 -0.017971 -0.049122 -0.008367 39 0.016875 -0.035255 0.036515 40 0.021004 -0.038302 0.003440 41 -0.014219 -0.024855 -0.022727 42 -0.001485 -0.045002 0.003068 43 0.026321 0.050068 -0.007047 44 0.000617 0.009293 0.002934 45 -0.031775 0.056264 0.041598 46 -0.013903 -0.010740 0.008008 47 0.007065 -0.198824 -0.058714 48 -0.001807 0.078551 0.031242 49 -0.017244 0.009557 0.445438 50 -0.006038 -0.142400 0.809490 51 0.009082 -0.001800 0.387944 52 0.005526 -0.135842 0.811607 53 0.008384 -0.005844 0.515437 54 0.001655 -0.116758 0.807217 55 -0.016481 0.186549 0.730490 56 0.004766 -0.060090 0.062353 57 -0.004206 0.180500 0.641671 58 -0.013166 -0.071977 0.015476 59 0.014084 0.180892 0.699984 60 0.005002 -0.057702 0.001825 61 0.008191 -0.049876 0.056889 62 -0.001644 0.024475 -0.171914 63 0.006707 -0.044874 0.020903 64 -0.003714 0.024075 -0.171081 65 -0.006192 -0.054704 0.055232 66 0.012701 0.028314 -0.158391 67 -0.000598 -0.199671 -0.294456 68 -0.014816 0.221100 -0.179643 69 0.004799 -0.226848 -0.278544 70 0.002658 0.230267 -0.173922 71 -0.000799 -0.202700 -0.297591 72 0.014892 0.234892 -0.181053 73 -0.002369 0.021062 -0.013769 74 -0.002038 -0.008556 0.109404 75 0.001880 0.021131 -0.003443 76 0.004985 -0.008109 0.113955 77 0.005028 0.021016 -0.014487 78 0.001964 -0.010632 0.103660 79 0.001559 0.046277 0.106192 80 0.003367 -0.043469 0.044015 81 -0.000300 0.049169 0.098909 82 -0.000309 -0.044335 0.038735 83 0.001436 0.045471 0.108315 84 -0.001551 -0.046476 0.052007 85 0.000476 -0.007044 0.071779 86 0.001746 0.086837 0.023532 87 -0.004391 -0.002098 0.073046 88 -0.004660 0.084856 0.027327 89 0.001798 -0.008914 0.073646 90 -0.000068 0.084450 0.027240 91 -0.000773 -0.031888 -0.162799 92 -0.001840 -0.008217 -0.117446 93 0.002096 -0.033627 -0.168789 94 0.003113 -0.008961 -0.117529 95 -0.002252 -0.034524 -0.171542 96 -0.001807 -0.004598 -0.117507 97 0.000783 0.034040 0.163442 98 0.001314 0.008897 0.180462 99 -0.000258 0.034740 0.163494 100 0.000053 0.009325 0.180036 101 0.000014 0.033621 0.164090 102 0.000258 0.009050 0.181363 103 0.001768 -0.014867 0.041271 104 0.001668 -0.023943 0.017304 105 -0.001045 -0.014792 0.039924 106 -0.000624 -0.023273 0.015758 107 -0.000295 -0.013780 0.040534 108 0.000088 -0.022695 0.018448 109 -0.000202 -0.172260 -0.168268 110 -0.000042 -0.162785 -0.183109 111 -0.000182 -0.171562 -0.168070 112 -0.000340 -0.162246 -0.182507 113 -0.000700 -0.170876 -0.168854 114 -0.000541 -0.162956 -0.183027 115 -0.000263 0.056507 -0.209156 116 -0.000977 0.080767 -0.203490 117 -0.000291 0.056271 -0.208329 118 -0.000538 0.079076 -0.204904 119 0.000244 0.054078 -0.210075 120 -0.000349 0.080329 -0.203369 121 -0.000075 0.070935 -0.342105 122 -0.000152 0.062184 -0.337200 123 -0.000052 0.071895 -0.336566 124 0.000184 0.063053 -0.333946 125 0.000030 0.070349 -0.350074 126 0.000204 0.060833 -0.348653 127 -0.000019 -0.029406 -0.205601 128 0.000025 -0.030875 -0.207712 129 0.000028 -0.030260 -0.210537 130 -0.000052 -0.031343 -0.209928 131 0.000005 -0.028302 -0.197297 132 -0.000037 -0.029277 -0.196121 133 0.015300 0.022056 -0.046243 134 -0.016289 -0.000655 -0.068908 135 -0.000887 0.022943 -0.040613 ---------------------------------------- Tot 0.040948 0.161924 -0.428832 ---------------------------------------- Max 0.811607 Res 0.138374 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.332461 constrained Stress-tensor-Voigt (kbar): -17.67 -17.26 -8.01 0.00 -0.76 -0.00 (Free)E + p*V (eV/cell) -118144.5114 Target enthalpy (eV/cell) -118191.8675 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.331 0.919 0.019 0.213 0.336 0.216 0.070 0.037 0.093 0.097 0.063 0.088 0.090 0.089 134 2.326 0.915 0.019 0.213 0.331 0.215 0.070 0.038 0.094 0.098 0.063 0.088 0.091 0.090 135 2.347 0.952 0.018 0.212 0.347 0.222 0.065 0.036 0.085 0.091 0.061 0.088 0.085 0.084 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.666 1.813 -0.016 1.769 1.712 1.598 -0.094 -0.079 -0.059 0.005 0.005 0.003 0.003 0.005 2 6.795 1.844 -0.031 1.677 1.906 1.669 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.773 1.854 -0.032 1.615 1.895 1.702 -0.065 -0.139 -0.086 0.005 0.006 0.004 0.007 0.007 4 6.774 1.833 -0.032 1.795 1.702 1.737 -0.115 -0.084 -0.092 0.008 0.008 0.005 0.004 0.006 5 6.768 1.861 -0.034 1.614 1.876 1.703 -0.063 -0.135 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.773 1.832 -0.031 1.796 1.702 1.732 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 7 6.667 1.815 -0.017 1.774 1.703 1.604 -0.096 -0.078 -0.061 0.005 0.005 0.003 0.003 0.005 8 6.798 1.843 -0.031 1.676 1.910 1.670 -0.084 -0.146 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.671 1.817 -0.019 1.775 1.708 1.607 -0.097 -0.080 -0.062 0.006 0.005 0.003 0.003 0.005 10 6.799 1.843 -0.031 1.676 1.911 1.670 -0.083 -0.146 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.768 1.861 -0.034 1.616 1.875 1.704 -0.063 -0.135 -0.086 0.005 0.006 0.005 0.007 0.007 12 6.773 1.831 -0.031 1.796 1.702 1.733 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 25 6.798 1.861 -0.043 1.802 1.690 1.759 -0.111 -0.092 -0.100 0.006 0.007 0.006 0.007 0.006 26 6.794 1.859 -0.041 1.744 1.741 1.764 -0.098 -0.104 -0.103 0.006 0.007 0.006 0.008 0.007 27 6.801 1.861 -0.044 1.797 1.700 1.759 -0.110 -0.095 -0.101 0.007 0.007 0.006 0.007 0.006 28 6.790 1.860 -0.040 1.741 1.741 1.758 -0.097 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.797 1.861 -0.043 1.801 1.693 1.758 -0.111 -0.093 -0.100 0.006 0.007 0.006 0.007 0.006 30 6.792 1.859 -0.041 1.742 1.741 1.763 -0.098 -0.104 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.788 1.861 -0.040 1.735 1.762 1.735 -0.097 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.822 1.862 -0.047 1.774 1.720 1.790 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.007 0.007 33 6.790 1.860 -0.040 1.735 1.766 1.734 -0.097 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.823 1.862 -0.047 1.777 1.718 1.791 -0.108 -0.093 -0.111 0.007 0.008 0.006 0.008 0.007 35 6.790 1.861 -0.040 1.735 1.767 1.735 -0.097 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.821 1.861 -0.046 1.776 1.717 1.790 -0.108 -0.093 -0.110 0.007 0.007 0.006 0.008 0.007 49 6.828 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.810 1.855 -0.040 1.760 1.754 1.756 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.810 1.855 -0.040 1.760 1.754 1.756 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.827 1.854 -0.042 1.776 1.748 1.771 -0.106 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.811 1.855 -0.041 1.761 1.753 1.758 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.836 1.856 -0.045 1.777 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.815 1.856 -0.042 1.757 1.756 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.835 1.855 -0.044 1.777 1.757 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.836 1.856 -0.045 1.777 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.281 0.454 0.257 1.982 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.237 0.243 0.193 14 11.208 0.359 0.243 1.969 1.983 1.975 1.977 1.972 0.005 0.002 0.008 0.007 0.006 0.199 0.240 0.263 15 11.283 0.460 0.244 1.982 1.968 1.968 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.239 0.244 0.194 16 11.204 0.366 0.236 1.968 1.984 1.974 1.979 1.973 0.005 0.002 0.007 0.006 0.007 0.200 0.238 0.259 17 11.280 0.453 0.256 1.982 1.964 1.968 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.237 0.243 0.193 18 11.208 0.361 0.242 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.199 0.240 0.263 19 11.196 0.366 0.224 1.975 1.980 1.975 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.237 0.229 0.228 20 11.169 0.350 0.282 1.979 1.978 1.964 1.974 1.976 0.003 0.007 0.008 0.009 0.005 0.189 0.219 0.227 21 11.193 0.363 0.224 1.975 1.980 1.975 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.236 0.230 0.228 22 11.170 0.363 0.273 1.978 1.978 1.963 1.974 1.978 0.003 0.007 0.008 0.008 0.005 0.192 0.216 0.224 23 11.192 0.362 0.224 1.975 1.980 1.975 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.236 0.230 0.228 24 11.168 0.362 0.273 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.192 0.216 0.223 37 11.178 0.361 0.222 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 38 11.228 0.430 0.187 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.227 39 11.175 0.357 0.223 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 40 11.228 0.431 0.187 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.228 41 11.177 0.364 0.219 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.228 0.228 42 11.227 0.429 0.188 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.227 0.227 43 11.222 0.410 0.202 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.243 44 11.179 0.323 0.248 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.234 0.235 0.227 45 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.222 0.229 0.242 46 11.178 0.320 0.250 1.978 1.978 1.972 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 47 11.212 0.402 0.204 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.222 0.227 0.241 48 11.180 0.324 0.248 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.235 0.235 0.227 61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 67 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 11.181 0.348 0.228 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.233 71 11.176 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 72 11.180 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 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 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 342 MB siesta: ============================== Begin CG move = 38 ============================== outcoor: Atomic coordinates (fractional): 0.48411135 0.44114919 0.38779997 2 1 O 0.48448600 0.90749749 0.38040080 2 2 O 0.98436547 0.16646043 0.38065419 2 3 O 0.98503197 0.64756516 0.38216207 2 4 O 0.65134466 0.16140464 0.38209558 2 5 O 0.65070969 0.64685643 0.38252913 2 6 O 0.81837388 0.44537173 0.38875085 2 7 O 0.81721440 0.91064573 0.38017910 2 8 O 0.15041701 0.44382831 0.38803299 2 9 O 0.15145444 0.91078775 0.38023668 2 10 O 0.31736583 0.16190283 0.38214612 2 11 O 0.31727634 0.64650458 0.38238781 2 12 O 0.65117408 0.30983904 0.36565475 3 13 Zn 0.65164212 0.83821998 0.36910030 3 14 Zn 0.98455940 0.31868016 0.36567136 3 15 Zn 0.98436776 0.83804539 0.37017950 3 16 Zn 0.31738887 0.31006661 0.36555167 3 17 Zn 0.31709640 0.83811568 0.36938544 3 18 Zn 0.48420364 0.07628527 0.37053579 3 19 Zn 0.48434337 0.61536125 0.35982917 3 20 Zn 0.15038983 0.07831997 0.36985696 3 21 Zn 0.15112474 0.60724652 0.35979590 3 22 Zn 0.81851775 0.07822407 0.36986320 3 23 Zn 0.81760065 0.60706447 0.36029321 3 24 Zn 0.65111815 0.33496333 0.32538255 2 25 O 0.65053883 0.82681012 0.32542645 2 26 O 0.98428052 0.33357520 0.32476247 2 27 O 0.98446175 0.82693766 0.32587190 2 28 O 0.31773494 0.33481969 0.32509668 2 29 O 0.31811439 0.82684203 0.32552798 2 30 O 0.48445592 0.08354007 0.32444940 2 31 O 0.48441228 0.58302107 0.32081946 2 32 O 0.15161151 0.08305303 0.32417485 2 33 O 0.15124342 0.58271910 0.32057905 2 34 O 0.81707863 0.08298825 0.32417564 2 35 O 0.81746195 0.58273269 0.32099722 2 36 O 0.81759503 0.41216842 0.30884050 3 37 Zn 0.81807370 0.91403903 0.31110732 3 38 Zn 0.15092014 0.41203681 0.30874702 3 39 Zn 0.15074310 0.91400297 0.31109283 3 40 Zn 0.48452485 0.41220470 0.30898005 3 41 Zn 0.48429771 0.91508633 0.31098736 3 42 Zn 0.65078265 0.16161481 0.30908082 3 43 Zn 0.65119121 0.67133202 0.30688746 3 44 Zn 0.31803677 0.16150143 0.30900158 3 45 Zn 0.31785580 0.67157581 0.30689266 3 46 Zn 0.98432134 0.16196271 0.30928942 3 47 Zn 0.98412717 0.67154683 0.30707566 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31846856 0.50955142 0.40246728 1 133 Al 0.64888607 0.50985960 0.40257530 1 134 Al 0.98572873 0.51380008 0.40361110 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.2586 D Electric field for dipole correction = 0.000000 0.000000 0.001453 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.8548 -118191.9095 -118191.9289 0.0193 -4.0079 Dipole moment in unit cell = 0.0000 0.0000 -5.5994 D Electric field for dipole correction = 0.000000 0.000000 0.001548 Ry/Bohr/e siesta: 2 -118191.8584 -118191.8476 -118191.8669 0.0154 -3.9125 Dipole moment in unit cell = 0.0000 0.0000 -5.3696 D Electric field for dipole correction = 0.000000 0.000000 0.001484 Ry/Bohr/e siesta: 3 -118191.8526 -118191.8893 -118191.9087 0.0127 -3.9767 Dipole moment in unit cell = 0.0000 0.0000 -5.3399 D Electric field for dipole correction = 0.000000 0.000000 0.001476 Ry/Bohr/e siesta: 4 -118191.8528 -118191.8774 -118191.8968 0.0085 -3.9809 Dipole moment in unit cell = 0.0000 0.0000 -5.2926 D Electric field for dipole correction = 0.000000 0.000000 0.001463 Ry/Bohr/e siesta: 5 -118191.8532 -118191.8650 -118191.8843 0.0042 -3.9894 Dipole moment in unit cell = 0.0000 0.0000 -5.3183 D Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e siesta: 6 -118191.8528 -118191.8545 -118191.8739 0.0008 -3.9878 Dipole moment in unit cell = 0.0000 0.0000 -5.3183 D Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e siesta: 7 -118191.8529 -118191.8546 -118191.8739 0.0007 -3.9877 Dipole moment in unit cell = 0.0000 0.0000 -5.3202 D Electric field for dipole correction = 0.000000 0.000000 0.001471 Ry/Bohr/e siesta: 8 -118191.8528 -118191.8528 -118191.8722 0.0003 -3.9867 Dipole moment in unit cell = 0.0000 0.0000 -5.3179 D Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e siesta: E_KS(eV) = -118191.8528 siesta: Atomic forces (eV/Ang): 1 -0.005169 0.057021 0.084111 2 0.009078 0.070561 0.030695 3 -0.003476 -0.000704 0.006031 4 0.001490 -0.004829 0.057558 5 -0.043953 0.009691 0.076035 6 0.013782 -0.018379 -0.007317 7 0.026940 -0.019852 0.022624 8 0.025233 -0.004110 0.078308 9 -0.005827 -0.039262 0.030475 10 -0.044367 0.008354 0.075283 11 0.050978 -0.017224 0.055214 12 -0.009186 -0.026886 -0.020487 13 -0.062635 0.175623 -0.102499 14 -0.032468 -0.026912 0.148292 15 -0.002292 0.007363 -0.068325 16 0.015081 -0.048610 -0.164868 17 0.070680 0.155845 -0.148902 18 0.021839 -0.027196 0.088570 19 0.008502 0.091173 -0.072300 20 -0.006513 -0.051457 -0.062866 21 0.013723 0.000089 -0.040937 22 -0.012856 -0.055931 -0.016302 23 -0.018889 0.010284 -0.046176 24 0.018136 -0.044330 -0.022950 25 0.011443 -0.010656 -0.055758 26 0.014284 0.030674 0.049397 27 0.004088 0.173968 0.061119 28 -0.006755 -0.011441 0.008082 29 -0.022826 -0.021207 0.043067 30 -0.006439 0.029794 0.058943 31 -0.012469 0.036439 0.041928 32 0.003866 0.022556 -0.036779 33 -0.017086 0.026417 0.030769 34 -0.016633 -0.018728 -0.067769 35 0.027868 0.029767 0.033705 36 0.016653 -0.017862 -0.071150 37 0.013755 -0.015180 -0.006667 38 -0.011274 -0.028632 -0.016975 39 0.018115 -0.028442 0.024027 40 0.016001 -0.018069 -0.005659 41 -0.008236 0.004546 -0.019141 42 -0.004483 -0.035516 -0.009175 43 0.026050 0.033095 0.006127 44 0.001633 0.025609 -0.003410 45 -0.032491 0.039257 0.039249 46 -0.011667 0.007553 -0.001560 47 0.005700 -0.122099 -0.022493 48 -0.000223 0.078581 0.028261 49 -0.017138 0.008646 0.449841 50 -0.005152 -0.138450 0.795606 51 0.008348 -0.001721 0.398771 52 0.004482 -0.132079 0.796598 53 0.008877 -0.005804 0.506650 54 0.001829 -0.117188 0.789579 55 -0.015373 0.189410 0.722424 56 0.004091 -0.062415 0.066010 57 -0.004662 0.177887 0.644260 58 -0.012674 -0.072978 0.023472 59 0.013437 0.183191 0.692999 60 0.005162 -0.059925 0.008339 61 0.006197 -0.052564 0.054076 62 -0.001640 0.026283 -0.171106 63 0.005950 -0.048046 0.021422 64 -0.003770 0.028240 -0.172016 65 -0.003399 -0.056343 0.052630 66 0.012754 0.028799 -0.157758 67 -0.004118 -0.199713 -0.295250 68 -0.013187 0.220278 -0.178802 69 0.006060 -0.223863 -0.278138 70 0.002186 0.229206 -0.173522 71 0.001470 -0.202455 -0.299612 72 0.013708 0.234279 -0.180244 73 -0.002188 0.021776 -0.012916 74 -0.001948 -0.009041 0.108959 75 0.001991 0.021757 -0.003306 76 0.005059 -0.008918 0.113906 77 0.004699 0.021542 -0.013727 78 0.001899 -0.010934 0.102857 79 0.001896 0.046224 0.106752 80 0.003088 -0.043293 0.043418 81 -0.000471 0.048396 0.099670 82 -0.000263 -0.043963 0.038511 83 0.001279 0.045396 0.109259 84 -0.001335 -0.046351 0.051243 85 0.000514 -0.007154 0.070984 86 0.001860 0.086851 0.023785 87 -0.004198 -0.002255 0.072814 88 -0.004834 0.085031 0.027646 89 0.001565 -0.009195 0.073206 90 -0.000008 0.084744 0.027548 91 -0.000671 -0.031258 -0.162764 92 -0.001732 -0.008791 -0.117398 93 0.002124 -0.033047 -0.168952 94 0.002963 -0.009585 -0.117426 95 -0.002382 -0.034055 -0.171967 96 -0.001769 -0.004996 -0.117141 97 0.000743 0.034095 0.163562 98 0.001351 0.008830 0.180292 99 -0.000268 0.034788 0.163660 100 0.000017 0.009284 0.179886 101 0.000057 0.033704 0.164239 102 0.000247 0.008951 0.181246 103 0.001771 -0.015000 0.041391 104 0.001684 -0.023776 0.017242 105 -0.001034 -0.014933 0.040013 106 -0.000627 -0.023134 0.015651 107 -0.000329 -0.013933 0.040615 108 0.000069 -0.022534 0.018400 109 -0.000213 -0.172425 -0.168300 110 -0.000052 -0.162670 -0.183057 111 -0.000157 -0.171694 -0.168139 112 -0.000326 -0.162136 -0.182408 113 -0.000711 -0.171014 -0.168932 114 -0.000539 -0.162828 -0.182952 115 -0.000243 0.056547 -0.209208 116 -0.000977 0.080738 -0.203454 117 -0.000304 0.056294 -0.208383 118 -0.000563 0.079067 -0.204853 119 0.000244 0.054100 -0.210106 120 -0.000327 0.080309 -0.203316 121 -0.000067 0.070906 -0.342352 122 -0.000150 0.062144 -0.337495 123 -0.000047 0.071851 -0.336797 124 0.000183 0.063014 -0.334241 125 0.000018 0.070306 -0.350320 126 0.000190 0.060790 -0.348934 127 -0.000019 -0.029367 -0.205292 128 0.000025 -0.030831 -0.207408 129 0.000030 -0.030218 -0.210228 130 -0.000052 -0.031297 -0.209623 131 0.000004 -0.028261 -0.196987 132 -0.000037 -0.029233 -0.195816 133 0.023970 0.016715 -0.053344 134 -0.024347 -0.002676 -0.073369 135 -0.003851 0.025987 -0.048079 ---------------------------------------- Tot 0.052647 0.202763 -0.148601 ---------------------------------------- Max 0.796598 Res 0.133973 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.175623 constrained Stress-tensor-Voigt (kbar): -17.77 -17.19 -8.08 0.00 -0.76 -0.00 (Free)E + p*V (eV/cell) -118144.4007 Target enthalpy (eV/cell) -118191.8721 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.331 0.920 0.019 0.213 0.336 0.216 0.069 0.037 0.093 0.097 0.063 0.088 0.090 0.089 134 2.326 0.915 0.019 0.213 0.331 0.215 0.070 0.038 0.094 0.098 0.063 0.088 0.091 0.090 135 2.347 0.953 0.018 0.212 0.347 0.222 0.065 0.037 0.085 0.091 0.061 0.088 0.085 0.084 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.666 1.813 -0.016 1.770 1.711 1.598 -0.094 -0.079 -0.058 0.005 0.005 0.003 0.003 0.005 2 6.794 1.845 -0.031 1.676 1.905 1.669 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.772 1.854 -0.032 1.614 1.895 1.702 -0.065 -0.138 -0.086 0.005 0.006 0.004 0.007 0.007 4 6.774 1.833 -0.032 1.795 1.702 1.737 -0.115 -0.084 -0.092 0.008 0.008 0.005 0.004 0.006 5 6.768 1.861 -0.034 1.614 1.878 1.703 -0.064 -0.135 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.773 1.832 -0.031 1.796 1.701 1.732 -0.115 -0.084 -0.090 0.008 0.008 0.005 0.004 0.006 7 6.667 1.815 -0.017 1.775 1.703 1.605 -0.096 -0.078 -0.061 0.005 0.005 0.003 0.003 0.005 8 6.798 1.843 -0.031 1.676 1.910 1.670 -0.083 -0.146 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.671 1.818 -0.019 1.775 1.708 1.607 -0.097 -0.080 -0.062 0.006 0.005 0.003 0.003 0.005 10 6.798 1.843 -0.031 1.676 1.910 1.670 -0.083 -0.146 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.767 1.861 -0.034 1.615 1.876 1.703 -0.064 -0.135 -0.086 0.005 0.006 0.005 0.007 0.007 12 6.772 1.832 -0.031 1.796 1.701 1.733 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 25 6.798 1.861 -0.043 1.802 1.691 1.759 -0.111 -0.092 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.795 1.859 -0.041 1.745 1.742 1.764 -0.099 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 27 6.801 1.861 -0.044 1.797 1.700 1.758 -0.110 -0.094 -0.101 0.006 0.007 0.006 0.007 0.006 28 6.790 1.860 -0.040 1.741 1.742 1.758 -0.097 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.798 1.861 -0.043 1.802 1.693 1.758 -0.111 -0.093 -0.100 0.006 0.007 0.006 0.007 0.006 30 6.794 1.859 -0.041 1.743 1.742 1.763 -0.098 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.788 1.861 -0.040 1.735 1.763 1.735 -0.097 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.822 1.862 -0.047 1.774 1.719 1.790 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.007 0.007 33 6.791 1.860 -0.040 1.737 1.766 1.735 -0.097 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.823 1.862 -0.047 1.776 1.718 1.790 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.791 1.860 -0.040 1.736 1.766 1.735 -0.097 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 36 6.821 1.861 -0.046 1.776 1.717 1.790 -0.108 -0.093 -0.110 0.007 0.007 0.006 0.008 0.007 49 6.828 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.810 1.855 -0.041 1.760 1.754 1.756 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.810 1.855 -0.041 1.760 1.754 1.756 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.827 1.854 -0.042 1.776 1.748 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.811 1.855 -0.041 1.761 1.754 1.758 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.836 1.856 -0.045 1.777 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.815 1.856 -0.042 1.757 1.756 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.835 1.855 -0.044 1.777 1.757 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.758 1.756 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.836 1.856 -0.045 1.777 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.281 0.456 0.256 1.982 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.237 0.243 0.192 14 11.209 0.359 0.243 1.969 1.983 1.975 1.977 1.972 0.005 0.003 0.008 0.007 0.006 0.199 0.240 0.264 15 11.284 0.461 0.244 1.982 1.968 1.968 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.239 0.244 0.194 16 11.206 0.368 0.236 1.968 1.984 1.974 1.979 1.972 0.005 0.002 0.007 0.006 0.007 0.199 0.238 0.259 17 11.281 0.455 0.255 1.982 1.965 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.237 0.243 0.193 18 11.209 0.361 0.242 1.968 1.984 1.975 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.199 0.240 0.263 19 11.195 0.365 0.224 1.975 1.980 1.975 1.981 1.971 0.007 0.004 0.007 0.004 0.007 0.237 0.229 0.228 20 11.169 0.350 0.281 1.979 1.978 1.964 1.973 1.976 0.003 0.007 0.008 0.009 0.005 0.190 0.219 0.227 21 11.191 0.360 0.225 1.975 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.237 0.231 0.228 22 11.170 0.363 0.273 1.978 1.978 1.963 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.192 0.216 0.224 23 11.191 0.359 0.225 1.975 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.236 0.230 0.228 24 11.169 0.362 0.273 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.192 0.216 0.223 37 11.178 0.361 0.221 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 38 11.226 0.427 0.189 1.977 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.228 39 11.175 0.357 0.223 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 40 11.226 0.428 0.189 1.977 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.228 41 11.177 0.363 0.220 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.228 0.228 42 11.225 0.426 0.189 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.227 0.227 43 11.221 0.410 0.202 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.243 44 11.179 0.323 0.248 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.234 0.235 0.227 45 11.220 0.408 0.203 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.222 0.229 0.242 46 11.178 0.320 0.250 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 47 11.213 0.404 0.203 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.221 0.227 0.241 48 11.181 0.325 0.247 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.235 0.235 0.227 61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 67 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 11.181 0.348 0.228 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.233 71 11.175 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 72 11.180 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 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 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 cgvc: Finished line minimization 15. Mean atomic displacement = 0.0108 * Maximum dynamic memory allocated = 343 MB siesta: ============================== Begin CG move = 39 ============================== outcoor: Atomic coordinates (fractional): 0.48401749 0.44159736 0.38794291 2 1 O 0.48456770 0.90794442 0.38050918 2 2 O 0.98435790 0.16682937 0.38076178 2 3 O 0.98513718 0.64768069 0.38226538 2 4 O 0.65081427 0.16205623 0.38243747 2 5 O 0.65090606 0.64675256 0.38250094 2 6 O 0.81868562 0.44531579 0.38874897 2 7 O 0.81758146 0.91035010 0.38046628 2 8 O 0.15034365 0.44341352 0.38806106 2 9 O 0.15090201 0.91057358 0.38052003 2 10 O 0.31793438 0.16241868 0.38242711 2 11 O 0.31704252 0.64624385 0.38231778 2 12 O 0.65056234 0.31070932 0.36555850 3 13 Zn 0.65143024 0.83797727 0.36953731 3 14 Zn 0.98452869 0.31878553 0.36554315 3 15 Zn 0.98445698 0.83734298 0.37005505 3 16 Zn 0.31815163 0.31101005 0.36545687 3 17 Zn 0.31724446 0.83782490 0.36975496 3 18 Zn 0.48421586 0.07692684 0.37046981 3 19 Zn 0.48430344 0.61532726 0.35967167 3 20 Zn 0.15050987 0.07842242 0.37004364 3 21 Zn 0.15106501 0.60703479 0.35964316 3 22 Zn 0.81843106 0.07834972 0.37003004 3 23 Zn 0.81771918 0.60691228 0.36017802 3 24 Zn 0.65125351 0.33489608 0.32532427 2 25 O 0.65052358 0.82671159 0.32564664 2 26 O 0.98430209 0.33492420 0.32484541 2 27 O 0.98440120 0.82624504 0.32601568 2 28 O 0.31753997 0.33461453 0.32525266 2 29 O 0.31819472 0.82671996 0.32577899 2 30 O 0.48436314 0.08406475 0.32458819 2 31 O 0.48444583 0.58312755 0.32073360 2 32 O 0.15108115 0.08334347 0.32423510 2 33 O 0.15106854 0.58244969 0.32040181 2 34 O 0.81769950 0.08332554 0.32423049 2 35 O 0.81762255 0.58246626 0.32085750 2 36 O 0.81757964 0.41202470 0.30881763 3 37 Zn 0.81807521 0.91383693 0.31113042 3 38 Zn 0.15120690 0.41175175 0.30875237 3 39 Zn 0.15081446 0.91387706 0.31114852 3 40 Zn 0.48444381 0.41231834 0.30899079 3 41 Zn 0.48424609 0.91499083 0.31102770 3 42 Zn 0.65114373 0.16179095 0.30912956 3 43 Zn 0.65122923 0.67161162 0.30686402 3 44 Zn 0.31759730 0.16174099 0.30909564 3 45 Zn 0.31775284 0.67173751 0.30686692 3 46 Zn 0.98437514 0.16146965 0.30927843 3 47 Zn 0.98409682 0.67205863 0.30710335 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31869355 0.50958996 0.40231538 1 133 Al 0.64861305 0.50976882 0.40239274 1 134 Al 0.98574595 0.51402203 0.40345186 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.8051 D Electric field for dipole correction = 0.000000 0.000000 0.001605 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.8735 -118191.7855 -118191.8048 0.0309 -3.8781 Dipole moment in unit cell = 0.0000 0.0000 -3.5811 D Electric field for dipole correction = 0.000000 0.000000 0.000990 Ry/Bohr/e siesta: 2 -118192.0454 -118191.8311 -118191.8505 0.0879 -4.3234 Dipole moment in unit cell = 0.0000 0.0000 -5.1494 D Electric field for dipole correction = 0.000000 0.000000 0.001423 Ry/Bohr/e siesta: 3 -118191.8691 -118191.8123 -118191.8317 0.0226 -4.0088 Dipole moment in unit cell = 0.0000 0.0000 -5.1721 D Electric field for dipole correction = 0.000000 0.000000 0.001430 Ry/Bohr/e siesta: 4 -118191.8684 -118191.8122 -118191.8315 0.0226 -4.0045 Dipole moment in unit cell = 0.0000 0.0000 -5.5235 D Electric field for dipole correction = 0.000000 0.000000 0.001527 Ry/Bohr/e siesta: 5 -118191.8648 -118191.8466 -118191.8659 0.0071 -3.9488 Dipole moment in unit cell = 0.0000 0.0000 -5.5147 D Electric field for dipole correction = 0.000000 0.000000 0.001524 Ry/Bohr/e siesta: 6 -118191.8635 -118191.8493 -118191.8687 0.0041 -3.9468 Dipole moment in unit cell = 0.0000 0.0000 -5.4231 D Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e siesta: 7 -118191.8633 -118191.8579 -118191.8773 0.0019 -3.9569 Dipole moment in unit cell = 0.0000 0.0000 -5.4218 D Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e siesta: 8 -118191.8631 -118191.8594 -118191.8787 0.0007 -3.9581 Dipole moment in unit cell = 0.0000 0.0000 -5.4365 D Electric field for dipole correction = 0.000000 0.000000 0.001503 Ry/Bohr/e siesta: 9 -118191.8629 -118191.8600 -118191.8794 0.0011 -3.9563 Dipole moment in unit cell = 0.0000 0.0000 -5.4483 D Electric field for dipole correction = 0.000000 0.000000 0.001506 Ry/Bohr/e siesta: 10 -118191.8628 -118191.8610 -118191.8803 0.0005 -3.9544 Dipole moment in unit cell = 0.0000 0.0000 -5.4478 D Electric field for dipole correction = 0.000000 0.000000 0.001506 Ry/Bohr/e siesta: 11 -118191.8628 -118191.8610 -118191.8804 0.0005 -3.9544 Dipole moment in unit cell = 0.0000 0.0000 -5.4420 D Electric field for dipole correction = 0.000000 0.000000 0.001504 Ry/Bohr/e siesta: E_KS(eV) = -118191.8620 siesta: Atomic forces (eV/Ang): 1 0.002185 0.003861 0.014467 2 -0.035412 0.110873 0.021064 3 -0.003268 0.001549 -0.030738 4 0.004829 0.028992 -0.064809 5 0.045852 0.121697 -0.093314 6 -0.023891 0.000853 -0.061671 7 -0.013164 0.006001 0.008348 8 0.021794 0.031298 -0.009142 9 0.017976 0.010531 0.016173 10 0.029707 0.029696 -0.006890 11 -0.038280 0.111180 -0.099473 12 0.020943 0.026018 -0.069368 13 0.019747 -0.160114 0.053091 14 0.076738 0.019335 0.078716 15 0.003105 -0.043470 0.055357 16 -0.027033 0.097505 -0.064769 17 -0.027403 -0.213111 0.116508 18 -0.063913 0.062292 0.020323 19 0.009376 0.050314 -0.042943 20 0.010438 -0.000702 0.038887 21 0.045246 -0.003399 -0.039432 22 -0.032332 -0.037193 0.032391 23 -0.065653 -0.014236 -0.034653 24 0.026540 -0.023296 -0.045361 25 -0.031721 0.007006 -0.073800 26 0.020500 0.042835 0.015348 27 0.008755 0.045044 -0.017333 28 0.006535 0.115761 -0.025963 29 0.035872 0.033440 -0.102392 30 -0.025033 0.025118 0.003050 31 0.001731 0.000572 -0.020546 32 -0.004239 0.004071 -0.075047 33 0.052086 -0.036736 0.034267 34 0.015061 0.019123 -0.030759 35 -0.056866 -0.037604 0.034133 36 -0.016206 0.029365 -0.042238 37 0.017801 0.014764 -0.033097 38 -0.029733 0.006566 0.016985 39 -0.027006 0.022977 -0.003879 40 0.017109 -0.003988 0.013739 41 -0.012550 -0.034676 -0.032680 42 0.009027 -0.013728 0.041963 43 -0.020173 -0.022279 -0.006215 44 0.016921 0.002253 0.023531 45 0.023863 -0.025550 0.007415 46 -0.018134 0.015703 0.027225 47 0.000324 0.071023 -0.020917 48 -0.004168 -0.114962 -0.055382 49 -0.020565 0.001556 0.427536 50 -0.002398 -0.140799 0.818874 51 0.017060 -0.012268 0.394629 52 0.002707 -0.135083 0.826669 53 0.003671 -0.007333 0.516174 54 0.000955 -0.119208 0.812455 55 -0.012496 0.183422 0.733717 56 0.001008 -0.054098 0.054970 57 -0.003853 0.174923 0.648306 58 -0.012794 -0.059482 0.025687 59 0.009658 0.181709 0.718353 60 0.008475 -0.050854 -0.001212 61 0.002237 -0.045564 0.051430 62 0.004074 0.022194 -0.162825 63 0.005560 -0.040920 0.026151 64 -0.002758 0.027086 -0.171756 65 0.000860 -0.050056 0.050235 66 0.005772 0.025413 -0.149092 67 -0.007179 -0.199910 -0.298702 68 -0.011926 0.217383 -0.184809 69 0.005083 -0.217319 -0.274649 70 0.002998 0.218787 -0.181576 71 0.005894 -0.201709 -0.297806 72 0.011716 0.230162 -0.185641 73 -0.001764 0.020059 -0.011205 74 -0.002753 -0.008061 0.107528 75 0.001940 0.020205 -0.002742 76 0.004922 -0.008056 0.115148 77 0.004309 0.019837 -0.012159 78 0.002740 -0.010165 0.102241 79 0.002641 0.045973 0.104970 80 0.003042 -0.042553 0.046003 81 -0.000240 0.047244 0.098221 82 -0.000286 -0.041995 0.039832 83 0.000327 0.045053 0.107926 84 -0.001208 -0.045324 0.053844 85 0.000570 -0.005473 0.070416 86 0.001618 0.085469 0.024715 87 -0.003980 -0.000679 0.073095 88 -0.005448 0.083642 0.027084 89 0.001293 -0.007710 0.073418 90 0.000853 0.083257 0.027230 91 -0.000650 -0.031655 -0.161961 92 -0.002164 -0.008510 -0.118848 93 0.002184 -0.033114 -0.167934 94 0.003372 -0.009362 -0.118953 95 -0.002474 -0.035122 -0.171890 96 -0.001748 -0.004242 -0.118410 97 0.000686 0.033681 0.163712 98 0.001457 0.009252 0.180678 99 -0.000265 0.034382 0.163887 100 0.000077 0.009696 0.179930 101 0.000101 0.033304 0.164454 102 0.000095 0.009403 0.181523 103 0.001733 -0.014953 0.041038 104 0.001645 -0.023868 0.017760 105 -0.001022 -0.014722 0.039748 106 -0.000628 -0.023307 0.016228 107 -0.000301 -0.013848 0.040248 108 0.000146 -0.022667 0.018902 109 -0.000232 -0.172102 -0.168443 110 -0.000029 -0.162990 -0.183199 111 -0.000142 -0.171413 -0.168356 112 -0.000434 -0.162469 -0.182416 113 -0.000704 -0.170743 -0.169163 114 -0.000456 -0.163159 -0.182903 115 -0.000245 0.056867 -0.209150 116 -0.000981 0.080460 -0.203599 117 -0.000265 0.056594 -0.208328 118 -0.000528 0.078840 -0.205100 119 0.000200 0.054382 -0.210024 120 -0.000364 0.080104 -0.203581 121 -0.000062 0.070838 -0.342025 122 -0.000163 0.062290 -0.337168 123 -0.000057 0.071769 -0.336495 124 0.000175 0.063168 -0.333918 125 0.000021 0.070232 -0.350007 126 0.000230 0.060955 -0.348603 127 -0.000018 -0.029421 -0.205632 128 0.000023 -0.030871 -0.207749 129 0.000031 -0.030277 -0.210571 130 -0.000057 -0.031340 -0.209962 131 0.000002 -0.028319 -0.197330 132 -0.000031 -0.029274 -0.196155 133 -0.063458 -0.014918 0.041282 134 0.054617 -0.015274 0.016725 135 0.013733 -0.061325 0.023872 ---------------------------------------- Tot 0.009264 0.038281 -0.425032 ---------------------------------------- Max 0.826669 Res 0.135126 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.213111 constrained Stress-tensor-Voigt (kbar): -17.64 -16.91 -8.16 0.01 -0.81 -0.01 (Free)E + p*V (eV/cell) -118144.7773 Target enthalpy (eV/cell) -118191.8813 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.327 0.915 0.020 0.212 0.334 0.215 0.069 0.038 0.094 0.097 0.064 0.089 0.091 0.089 134 2.322 0.910 0.020 0.213 0.329 0.215 0.070 0.038 0.094 0.098 0.064 0.089 0.091 0.091 135 2.341 0.945 0.019 0.211 0.345 0.222 0.066 0.037 0.085 0.092 0.061 0.089 0.085 0.085 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.670 1.813 -0.017 1.771 1.711 1.603 -0.094 -0.079 -0.060 0.005 0.005 0.003 0.003 0.005 2 6.794 1.844 -0.031 1.676 1.906 1.668 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.771 1.854 -0.032 1.615 1.893 1.701 -0.065 -0.138 -0.086 0.005 0.006 0.004 0.007 0.007 4 6.775 1.833 -0.032 1.796 1.702 1.737 -0.116 -0.084 -0.092 0.008 0.008 0.005 0.004 0.006 5 6.762 1.863 -0.034 1.613 1.871 1.702 -0.064 -0.134 -0.085 0.005 0.006 0.005 0.007 0.007 6 6.773 1.832 -0.031 1.796 1.702 1.733 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 7 6.666 1.815 -0.017 1.775 1.702 1.604 -0.095 -0.078 -0.060 0.005 0.005 0.003 0.003 0.005 8 6.795 1.844 -0.031 1.675 1.907 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.670 1.817 -0.019 1.775 1.706 1.606 -0.096 -0.079 -0.061 0.006 0.005 0.003 0.003 0.005 10 6.796 1.844 -0.031 1.675 1.907 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.763 1.863 -0.034 1.615 1.871 1.702 -0.064 -0.135 -0.085 0.005 0.006 0.005 0.007 0.007 12 6.774 1.832 -0.031 1.797 1.702 1.734 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 25 6.799 1.861 -0.044 1.803 1.691 1.760 -0.111 -0.092 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.792 1.860 -0.041 1.743 1.740 1.762 -0.098 -0.104 -0.103 0.006 0.007 0.006 0.008 0.006 27 6.801 1.861 -0.044 1.801 1.699 1.756 -0.111 -0.094 -0.100 0.006 0.007 0.006 0.007 0.006 28 6.792 1.860 -0.041 1.742 1.741 1.760 -0.097 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.800 1.861 -0.044 1.803 1.693 1.760 -0.111 -0.092 -0.101 0.006 0.007 0.006 0.007 0.006 30 6.791 1.860 -0.040 1.742 1.740 1.762 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.786 1.861 -0.040 1.736 1.760 1.734 -0.097 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.822 1.862 -0.047 1.774 1.719 1.791 -0.108 -0.094 -0.111 0.007 0.007 0.006 0.007 0.007 33 6.790 1.861 -0.040 1.736 1.766 1.734 -0.097 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.823 1.862 -0.047 1.776 1.718 1.790 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.790 1.861 -0.040 1.736 1.766 1.734 -0.097 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.820 1.861 -0.046 1.775 1.716 1.790 -0.108 -0.093 -0.110 0.007 0.007 0.006 0.007 0.007 49 6.828 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.810 1.855 -0.041 1.760 1.753 1.756 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.809 1.855 -0.040 1.760 1.753 1.756 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.827 1.854 -0.042 1.776 1.748 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.811 1.855 -0.041 1.761 1.753 1.758 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.836 1.856 -0.045 1.777 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.815 1.856 -0.042 1.757 1.756 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.834 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.836 1.856 -0.045 1.777 1.758 1.775 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.286 0.462 0.255 1.983 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.237 0.242 0.192 14 11.210 0.362 0.242 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.199 0.240 0.263 15 11.282 0.460 0.245 1.982 1.968 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.240 0.243 0.194 16 11.206 0.365 0.236 1.968 1.984 1.974 1.979 1.973 0.005 0.002 0.007 0.006 0.006 0.200 0.238 0.261 17 11.283 0.456 0.255 1.982 1.965 1.967 1.983 1.965 0.006 0.009 0.010 0.007 0.005 0.238 0.242 0.193 18 11.210 0.364 0.240 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.199 0.239 0.263 19 11.197 0.365 0.224 1.975 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.237 0.230 0.229 20 11.171 0.354 0.280 1.979 1.978 1.964 1.974 1.976 0.003 0.007 0.008 0.009 0.005 0.189 0.219 0.227 21 11.195 0.366 0.223 1.975 1.980 1.975 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.237 0.230 0.228 22 11.173 0.368 0.271 1.978 1.978 1.963 1.974 1.978 0.003 0.007 0.008 0.008 0.005 0.192 0.216 0.224 23 11.195 0.366 0.223 1.975 1.980 1.975 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.237 0.229 0.228 24 11.172 0.366 0.271 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.192 0.216 0.223 37 11.175 0.357 0.223 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 38 11.229 0.433 0.187 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.227 39 11.174 0.354 0.225 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 40 11.230 0.434 0.186 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.227 41 11.178 0.364 0.219 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.228 0.228 42 11.229 0.433 0.186 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.227 0.227 43 11.222 0.411 0.201 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.243 44 11.180 0.324 0.248 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.234 0.236 0.227 45 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.243 46 11.179 0.321 0.250 1.977 1.978 1.972 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 47 11.214 0.405 0.203 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.221 0.227 0.242 48 11.179 0.321 0.250 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.227 61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.162 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 63 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 67 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 11.181 0.348 0.228 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 70 11.182 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 71 11.175 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 72 11.181 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 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 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 345 MB siesta: ============================== Begin CG move = 40 ============================== outcoor: Atomic coordinates (fractional): 0.48404008 0.44148949 0.38790851 2 1 O 0.48454804 0.90783685 0.38048309 2 2 O 0.98435972 0.16674057 0.38073589 2 3 O 0.98511185 0.64765289 0.38224052 2 4 O 0.65094193 0.16189940 0.38235518 2 5 O 0.65085879 0.64677756 0.38250773 2 6 O 0.81861059 0.44532925 0.38874942 2 7 O 0.81749311 0.91042125 0.38039716 2 8 O 0.15036131 0.44351335 0.38805430 2 9 O 0.15103497 0.91062513 0.38045184 2 10 O 0.31779754 0.16229452 0.38235948 2 11 O 0.31709879 0.64630660 0.38233463 2 12 O 0.65070958 0.31049986 0.36558167 3 13 Zn 0.65148123 0.83803569 0.36943213 3 14 Zn 0.98453608 0.31876017 0.36557401 3 15 Zn 0.98443550 0.83751204 0.37008500 3 16 Zn 0.31796804 0.31078298 0.36547968 3 17 Zn 0.31720883 0.83789488 0.36966602 3 18 Zn 0.48421292 0.07677242 0.37048569 3 19 Zn 0.48431305 0.61533544 0.35970958 3 20 Zn 0.15048098 0.07839776 0.36999871 3 21 Zn 0.15107938 0.60708575 0.35967992 3 22 Zn 0.81845192 0.07831948 0.36998989 3 23 Zn 0.81769065 0.60694891 0.36020575 3 24 Zn 0.65122093 0.33491226 0.32533829 2 25 O 0.65052725 0.82673530 0.32559364 2 26 O 0.98429690 0.33459952 0.32482545 2 27 O 0.98441577 0.82641174 0.32598108 2 28 O 0.31758690 0.33466390 0.32521512 2 29 O 0.31817539 0.82674934 0.32571858 2 30 O 0.48438547 0.08393847 0.32455478 2 31 O 0.48443776 0.58310192 0.32075426 2 32 O 0.15120880 0.08327356 0.32422060 2 33 O 0.15111063 0.58251454 0.32044447 2 34 O 0.81755007 0.08324436 0.32421729 2 35 O 0.81758390 0.58253039 0.32089113 2 36 O 0.81758334 0.41205929 0.30882314 3 37 Zn 0.81807485 0.91388557 0.31112486 3 38 Zn 0.15113788 0.41182036 0.30875108 3 39 Zn 0.15079729 0.91390737 0.31113512 3 40 Zn 0.48446332 0.41229099 0.30898821 3 41 Zn 0.48425851 0.91501382 0.31101799 3 42 Zn 0.65105683 0.16174856 0.30911783 3 43 Zn 0.65122008 0.67154432 0.30686966 3 44 Zn 0.31770307 0.16168333 0.30907300 3 45 Zn 0.31777762 0.67169859 0.30687312 3 46 Zn 0.98436219 0.16158832 0.30928107 3 47 Zn 0.98410412 0.67193545 0.30709668 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31863940 0.50958069 0.40235194 1 133 Al 0.64867876 0.50979067 0.40243668 1 134 Al 0.98574181 0.51396861 0.40349019 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.3173 D Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.8660 -118191.8803 -118191.8996 0.0059 -3.9828 Dipole moment in unit cell = 0.0000 0.0000 -5.8911 D Electric field for dipole correction = 0.000000 0.000000 0.001628 Ry/Bohr/e siesta: 2 -118191.8708 -118191.8577 -118191.8771 0.0218 -3.8705 Dipole moment in unit cell = 0.0000 0.0000 -5.4475 D Electric field for dipole correction = 0.000000 0.000000 0.001506 Ry/Bohr/e siesta: 3 -118191.8642 -118191.8755 -118191.8949 0.0019 -3.9572 Dipole moment in unit cell = 0.0000 0.0000 -5.4546 D Electric field for dipole correction = 0.000000 0.000000 0.001508 Ry/Bohr/e siesta: 4 -118191.8641 -118191.8742 -118191.8936 0.0016 -3.9555 Dipole moment in unit cell = 0.0000 0.0000 -5.4087 D Electric field for dipole correction = 0.000000 0.000000 0.001495 Ry/Bohr/e siesta: 5 -118191.8644 -118191.8693 -118191.8886 0.0012 -3.9625 Dipole moment in unit cell = 0.0000 0.0000 -5.4190 D Electric field for dipole correction = 0.000000 0.000000 0.001498 Ry/Bohr/e siesta: 6 -118191.8643 -118191.8651 -118191.8844 0.0005 -3.9619 Dipole moment in unit cell = 0.0000 0.0000 -5.4189 D Electric field for dipole correction = 0.000000 0.000000 0.001498 Ry/Bohr/e siesta: E_KS(eV) = -118191.8650 siesta: Atomic forces (eV/Ang): 1 0.002068 0.015295 0.033649 2 -0.025145 0.101822 0.023403 3 -0.003520 0.000863 -0.022610 4 0.003972 0.019842 -0.036021 5 0.025244 0.098067 -0.054236 6 -0.015563 -0.003911 -0.048471 7 -0.004277 0.000708 0.013746 8 0.022946 0.024392 0.010361 9 0.011774 -0.002897 0.020034 10 0.012728 0.024208 0.010777 11 -0.018014 0.082445 -0.063880 12 0.014441 0.009618 -0.056858 13 -0.000320 -0.085987 0.019844 14 0.053439 0.007227 0.101274 15 0.000781 -0.031214 0.027617 16 -0.019738 0.063453 -0.089304 17 -0.005036 -0.136344 0.055233 18 -0.043619 0.031109 0.044712 19 0.010395 0.064603 -0.052961 20 0.007730 -0.014537 0.005278 21 0.037786 -0.002853 -0.040455 22 -0.027537 -0.042415 0.019474 23 -0.054810 -0.007627 -0.036550 24 0.024883 -0.025693 -0.037982 25 -0.021777 0.002878 -0.069788 26 0.019050 0.040309 0.024481 27 0.007666 0.073766 -0.000961 28 0.003621 0.086649 -0.019359 29 0.022718 0.021256 -0.068160 30 -0.020957 0.025928 0.016669 31 -0.001564 0.009477 -0.006459 32 -0.002521 0.007864 -0.065431 33 0.035863 -0.021954 0.032962 34 0.007912 0.010161 -0.040422 35 -0.037358 -0.021788 0.033629 36 -0.008633 0.018725 -0.049326 37 0.015953 0.009047 -0.026608 38 -0.023349 -0.000123 0.008191 39 -0.019528 0.012470 0.002245 40 0.016249 -0.006811 0.009996 41 -0.011394 -0.027420 -0.029563 42 0.006107 -0.018372 0.030235 43 -0.009955 -0.009354 -0.003483 44 0.016902 0.009341 0.016705 45 0.010840 -0.010826 0.015719 46 -0.014003 0.015873 0.019556 47 0.001908 0.027437 -0.022398 48 -0.002092 -0.071618 -0.036282 49 -0.019973 0.002827 0.432180 50 -0.003129 -0.140322 0.813530 51 0.015491 -0.010305 0.395267 52 0.003193 -0.134493 0.819843 53 0.004595 -0.007125 0.513592 54 0.001163 -0.118816 0.807246 55 -0.013266 0.184460 0.730945 56 0.001704 -0.055444 0.057259 57 -0.004017 0.175850 0.647151 58 -0.012801 -0.061932 0.024795 59 0.010559 0.181879 0.712610 60 0.007770 -0.052431 0.000760 61 0.003202 -0.047233 0.052143 62 0.002702 0.023069 -0.164298 63 0.005624 -0.042679 0.025142 64 -0.002963 0.027279 -0.171558 65 -0.000158 -0.051586 0.050830 66 0.007418 0.026124 -0.150640 67 -0.006414 -0.199851 -0.297931 68 -0.012182 0.218173 -0.183558 69 0.005297 -0.218850 -0.275311 70 0.002817 0.221398 -0.179796 71 0.004817 -0.201867 -0.297913 72 0.012142 0.231235 -0.184481 73 -0.001856 0.020456 -0.011924 74 -0.002583 -0.008280 0.107546 75 0.001936 0.020557 -0.003170 76 0.004928 -0.008268 0.114551 77 0.004389 0.020240 -0.012853 78 0.002551 -0.010345 0.102094 79 0.002448 0.046031 0.105071 80 0.003062 -0.042712 0.045084 81 -0.000306 0.047521 0.098259 82 -0.000266 -0.042455 0.039207 83 0.000572 0.045135 0.107957 84 -0.001242 -0.045554 0.052916 85 0.000561 -0.005866 0.070783 86 0.001677 0.085828 0.024715 87 -0.004046 -0.001042 0.073256 88 -0.005307 0.083984 0.027447 89 0.001367 -0.008047 0.073585 90 0.000650 0.083624 0.027532 91 -0.000643 -0.031567 -0.161965 92 -0.002065 -0.008591 -0.118310 93 0.002167 -0.033102 -0.168004 94 0.003280 -0.009433 -0.118400 95 -0.002451 -0.034872 -0.171719 96 -0.001754 -0.004438 -0.117915 97 0.000710 0.033768 0.163530 98 0.001439 0.009132 0.180452 99 -0.000269 0.034467 0.163691 100 0.000064 0.009572 0.179766 101 0.000100 0.033381 0.164251 102 0.000137 0.009272 0.181305 103 0.001736 -0.014929 0.040987 104 0.001653 -0.023816 0.017477 105 -0.001034 -0.014722 0.039664 106 -0.000638 -0.023219 0.015939 107 -0.000315 -0.013832 0.040193 108 0.000137 -0.022595 0.018633 109 -0.000230 -0.172193 -0.168250 110 -0.000037 -0.162934 -0.183009 111 -0.000144 -0.171501 -0.168144 112 -0.000412 -0.162400 -0.182256 113 -0.000705 -0.170828 -0.168947 114 -0.000475 -0.163091 -0.182758 115 -0.000242 0.056793 -0.209042 116 -0.000974 0.080540 -0.203434 117 -0.000278 0.056523 -0.208216 118 -0.000537 0.078902 -0.204910 119 0.000214 0.054317 -0.209919 120 -0.000358 0.080165 -0.203388 121 -0.000066 0.070771 -0.342516 122 -0.000161 0.062184 -0.337665 123 -0.000050 0.071710 -0.336977 124 0.000171 0.063061 -0.334405 125 0.000013 0.070170 -0.350488 126 0.000224 0.060842 -0.349109 127 -0.000018 -0.029343 -0.205072 128 0.000023 -0.030800 -0.207188 129 0.000031 -0.030198 -0.210010 130 -0.000056 -0.031268 -0.209402 131 0.000002 -0.028240 -0.196770 132 -0.000032 -0.029203 -0.195595 133 -0.042470 -0.007805 0.015532 134 0.035213 -0.014768 -0.006480 135 0.009212 -0.038272 0.006588 ---------------------------------------- Tot 0.024498 0.060866 -0.364171 ---------------------------------------- Max 0.819843 Res 0.133394 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.136344 constrained Stress-tensor-Voigt (kbar): -17.68 -16.97 -8.13 0.00 -0.80 -0.01 (Free)E + p*V (eV/cell) -118144.6964 Target enthalpy (eV/cell) -118191.8843 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.328 0.916 0.020 0.213 0.334 0.215 0.069 0.038 0.094 0.097 0.064 0.088 0.091 0.089 134 2.323 0.911 0.020 0.213 0.329 0.215 0.070 0.038 0.094 0.098 0.064 0.089 0.091 0.091 135 2.343 0.947 0.019 0.211 0.346 0.222 0.066 0.037 0.085 0.092 0.061 0.089 0.085 0.085 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.669 1.813 -0.017 1.771 1.711 1.601 -0.094 -0.079 -0.060 0.005 0.005 0.003 0.003 0.005 2 6.794 1.844 -0.031 1.676 1.906 1.668 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.772 1.854 -0.032 1.615 1.893 1.701 -0.065 -0.138 -0.086 0.005 0.006 0.004 0.007 0.007 4 6.775 1.833 -0.032 1.796 1.702 1.737 -0.116 -0.084 -0.092 0.008 0.008 0.005 0.004 0.006 5 6.763 1.862 -0.034 1.613 1.873 1.702 -0.064 -0.135 -0.085 0.005 0.006 0.005 0.007 0.007 6 6.773 1.832 -0.031 1.796 1.702 1.733 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 7 6.666 1.815 -0.017 1.775 1.702 1.604 -0.096 -0.078 -0.060 0.005 0.005 0.003 0.003 0.005 8 6.796 1.844 -0.031 1.675 1.907 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.670 1.817 -0.019 1.775 1.707 1.606 -0.097 -0.080 -0.061 0.006 0.005 0.003 0.003 0.005 10 6.796 1.844 -0.031 1.675 1.908 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.764 1.862 -0.034 1.615 1.872 1.702 -0.064 -0.135 -0.085 0.005 0.006 0.005 0.007 0.007 12 6.774 1.832 -0.031 1.796 1.702 1.733 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 25 6.799 1.861 -0.044 1.803 1.691 1.760 -0.111 -0.092 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.793 1.860 -0.041 1.743 1.741 1.762 -0.098 -0.104 -0.103 0.006 0.007 0.006 0.008 0.006 27 6.801 1.861 -0.044 1.800 1.699 1.757 -0.110 -0.094 -0.101 0.006 0.007 0.006 0.007 0.006 28 6.791 1.860 -0.040 1.742 1.741 1.760 -0.097 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.800 1.861 -0.044 1.802 1.693 1.760 -0.111 -0.093 -0.101 0.006 0.007 0.006 0.007 0.006 30 6.792 1.860 -0.040 1.742 1.740 1.762 -0.098 -0.104 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.787 1.861 -0.040 1.736 1.761 1.734 -0.097 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.822 1.862 -0.047 1.774 1.720 1.791 -0.108 -0.094 -0.111 0.007 0.007 0.006 0.007 0.007 33 6.790 1.861 -0.040 1.736 1.766 1.734 -0.097 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.823 1.862 -0.047 1.776 1.718 1.790 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.790 1.861 -0.040 1.736 1.766 1.734 -0.097 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.821 1.861 -0.046 1.775 1.716 1.790 -0.108 -0.093 -0.110 0.007 0.007 0.006 0.007 0.007 49 6.828 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.810 1.855 -0.041 1.760 1.753 1.756 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.810 1.855 -0.040 1.760 1.753 1.756 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.827 1.854 -0.042 1.776 1.748 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.811 1.855 -0.041 1.761 1.753 1.758 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.836 1.856 -0.045 1.777 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.815 1.856 -0.042 1.757 1.756 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.834 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.836 1.856 -0.045 1.777 1.758 1.775 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.285 0.460 0.255 1.982 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.237 0.242 0.192 14 11.209 0.361 0.242 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.199 0.240 0.263 15 11.283 0.460 0.245 1.982 1.968 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.240 0.244 0.194 16 11.206 0.366 0.236 1.968 1.984 1.974 1.979 1.973 0.005 0.002 0.007 0.006 0.006 0.200 0.238 0.260 17 11.282 0.456 0.255 1.982 1.965 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.237 0.242 0.193 18 11.210 0.364 0.241 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.199 0.240 0.263 19 11.197 0.365 0.224 1.975 1.980 1.975 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.237 0.229 0.229 20 11.170 0.353 0.281 1.979 1.978 1.964 1.974 1.976 0.003 0.007 0.008 0.009 0.005 0.189 0.219 0.227 21 11.194 0.364 0.223 1.975 1.980 1.975 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.237 0.230 0.228 22 11.172 0.367 0.272 1.978 1.978 1.963 1.974 1.978 0.003 0.007 0.008 0.008 0.005 0.192 0.216 0.224 23 11.194 0.364 0.223 1.975 1.980 1.975 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.237 0.230 0.228 24 11.171 0.365 0.272 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.192 0.216 0.223 37 11.176 0.358 0.223 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 38 11.228 0.431 0.187 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.227 39 11.174 0.355 0.224 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 40 11.229 0.432 0.187 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.227 41 11.178 0.364 0.219 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.228 0.228 42 11.228 0.431 0.187 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.227 0.227 43 11.222 0.411 0.202 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.243 44 11.180 0.324 0.248 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.234 0.235 0.227 45 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.243 46 11.179 0.321 0.250 1.978 1.978 1.972 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 47 11.214 0.405 0.203 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.221 0.227 0.242 48 11.179 0.322 0.249 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.235 0.227 61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.162 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.231 63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 67 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 11.181 0.348 0.228 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 70 11.182 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.233 71 11.175 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 72 11.180 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 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 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 cgvc: Finished line minimization 16. Mean atomic displacement = 0.0082 * Maximum dynamic memory allocated = 346 MB siesta: ============================== Begin CG move = 41 ============================== outcoor: Atomic coordinates (fractional): 0.48401120 0.44183060 0.38803989 2 1 O 0.48436799 0.90883596 0.38057896 2 2 O 0.98432499 0.16693211 0.38074970 2 3 O 0.98519951 0.64786184 0.38222839 2 4 O 0.65089789 0.16297253 0.38243034 2 5 O 0.65082046 0.64669571 0.38240758 2 6 O 0.81872929 0.44530659 0.38877287 2 7 O 0.81787881 0.91045871 0.38055953 2 8 O 0.15042801 0.44328334 0.38810393 2 9 O 0.15086987 0.91070202 0.38061302 2 10 O 0.31792425 0.16318069 0.38238700 2 11 O 0.31710849 0.64624910 0.38219863 2 12 O 0.65040007 0.31028167 0.36556863 3 13 Zn 0.65184469 0.83796901 0.36983095 3 14 Zn 0.98452754 0.31857540 0.36555874 3 15 Zn 0.98430676 0.83764288 0.36986413 3 16 Zn 0.31830619 0.31021817 0.36553017 3 17 Zn 0.31689969 0.83798590 0.36993063 3 18 Zn 0.48431040 0.07758581 0.37035863 3 19 Zn 0.48436097 0.61520775 0.35963998 3 20 Zn 0.15087327 0.07842741 0.37002051 3 21 Zn 0.15080741 0.60665674 0.35963790 3 22 Zn 0.81792673 0.07832442 0.37000867 3 23 Zn 0.81796877 0.60667704 0.36008059 3 24 Zn 0.65109740 0.33490046 0.32518523 2 25 O 0.65068704 0.82699272 0.32574748 2 26 O 0.98437509 0.33583733 0.32486533 2 27 O 0.98441724 0.82672404 0.32601881 2 28 O 0.31768882 0.33472284 0.32517236 2 29 O 0.31803146 0.82688549 0.32587400 2 30 O 0.48432521 0.08427365 0.32461290 2 31 O 0.48443242 0.58321516 0.32059510 2 32 O 0.15125810 0.08325207 0.32430931 2 33 O 0.15109249 0.58245681 0.32028387 2 34 O 0.81753300 0.08324762 0.32430447 2 35 O 0.81758854 0.58253934 0.32073354 2 36 O 0.81771584 0.41205610 0.30876445 3 37 Zn 0.81787039 0.91378331 0.31115097 3 38 Zn 0.15111002 0.41177236 0.30875775 3 39 Zn 0.15097588 0.91379240 0.31118077 3 40 Zn 0.48432255 0.41213925 0.30894113 3 41 Zn 0.48428631 0.91482610 0.31109186 3 42 Zn 0.65115037 0.16176566 0.30913608 3 43 Zn 0.65138769 0.67175560 0.30688756 3 44 Zn 0.31757802 0.16172103 0.30914806 3 45 Zn 0.31760293 0.67190047 0.30689492 3 46 Zn 0.98440593 0.16154997 0.30923582 3 47 Zn 0.98407052 0.67164691 0.30704618 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31837892 0.50954060 0.40230335 1 133 Al 0.64885137 0.50963275 0.40233365 1 134 Al 0.98583141 0.51378857 0.40342205 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 42 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 -5.5934 D Electric field for dipole correction = 0.000000 0.000000 0.001546 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.8713 -118191.8626 -118191.8820 0.0252 -3.9176 Dipole moment in unit cell = 0.0000 0.0000 -4.6295 D Electric field for dipole correction = 0.000000 0.000000 0.001280 Ry/Bohr/e siesta: 2 -118191.8994 -118191.8676 -118191.8869 0.0288 -4.0996 Dipole moment in unit cell = 0.0000 0.0000 -5.2170 D Electric field for dipole correction = 0.000000 0.000000 0.001442 Ry/Bohr/e siesta: 3 -118191.8721 -118191.8672 -118191.8866 0.0148 -3.9885 Dipole moment in unit cell = 0.0000 0.0000 -5.3313 D Electric field for dipole correction = 0.000000 0.000000 0.001474 Ry/Bohr/e siesta: 4 -118191.8703 -118191.8669 -118191.8863 0.0131 -3.9675 Dipole moment in unit cell = 0.0000 0.0000 -5.4579 D Electric field for dipole correction = 0.000000 0.000000 0.001509 Ry/Bohr/e siesta: 5 -118191.8696 -118191.8667 -118191.8860 0.0027 -3.9454 Dipole moment in unit cell = 0.0000 0.0000 -5.4164 D Electric field for dipole correction = 0.000000 0.000000 0.001497 Ry/Bohr/e siesta: 6 -118191.8693 -118191.8679 -118191.8872 0.0009 -3.9497 Dipole moment in unit cell = 0.0000 0.0000 -5.4114 D Electric field for dipole correction = 0.000000 0.000000 0.001496 Ry/Bohr/e siesta: 7 -118191.8693 -118191.8679 -118191.8873 0.0007 -3.9506 Dipole moment in unit cell = 0.0000 0.0000 -5.4236 D Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e siesta: 8 -118191.8690 -118191.8682 -118191.8876 0.0004 -3.9501 Dipole moment in unit cell = 0.0000 0.0000 -5.4206 D Electric field for dipole correction = 0.000000 0.000000 0.001498 Ry/Bohr/e siesta: E_KS(eV) = -118191.8684 siesta: Atomic forces (eV/Ang): 1 -0.002636 -0.007664 0.015000 2 0.021764 0.063549 -0.025441 3 -0.005889 -0.077415 -0.027410 4 -0.014504 -0.013993 -0.050005 5 0.026331 -0.116230 0.007966 6 0.019388 -0.001128 -0.046850 7 -0.005380 0.010982 -0.007791 8 0.021161 0.067658 0.006585 9 -0.000746 0.009149 -0.000843 10 -0.054385 0.046941 -0.009069 11 -0.025021 -0.176154 0.039307 12 0.001846 0.002119 -0.034448 13 0.034946 0.130677 -0.135195 14 -0.085207 0.043696 -0.016951 15 -0.000084 0.018590 0.014928 16 0.048469 0.057260 0.015661 17 -0.046304 0.191013 -0.129709 18 0.054096 0.026313 -0.049046 19 0.010117 -0.030804 -0.046392 20 -0.005878 -0.001792 -0.034992 21 -0.028274 -0.001759 -0.017856 22 0.009516 0.008556 -0.026766 23 0.026560 0.006334 -0.017657 24 -0.010208 0.007098 -0.038859 25 0.001735 -0.003855 0.018807 26 0.000927 0.002117 0.023898 27 -0.008561 -0.049845 0.008681 28 -0.000657 0.007839 -0.077161 29 0.003657 0.006898 -0.000182 30 -0.000821 0.007610 -0.004532 31 0.012032 -0.023485 -0.014634 32 0.001861 0.009934 -0.008376 33 0.005679 -0.011119 0.013199 34 0.006568 0.036439 0.052636 35 -0.014930 -0.009388 0.011216 36 -0.010903 0.026849 -0.006570 37 -0.031314 0.006879 -0.002560 38 -0.007646 0.018595 -0.006915 39 0.025685 0.024045 -0.026155 40 0.005213 0.010144 -0.013000 41 0.006399 0.023290 -0.032470 42 0.008437 -0.012664 0.041094 43 -0.017531 -0.011000 -0.025916 44 -0.028640 0.010966 0.014943 45 0.021022 -0.001919 -0.037472 46 0.027937 0.003531 0.017491 47 -0.007915 0.066990 0.037680 48 0.011477 0.042939 0.012088 49 -0.015385 -0.000933 0.403931 50 -0.001691 -0.136772 0.825330 51 0.011328 -0.016419 0.386530 52 0.001130 -0.131605 0.834932 53 0.004490 -0.010504 0.483943 54 0.001864 -0.117463 0.830808 55 -0.007699 0.178035 0.736279 56 0.006338 -0.047463 0.058946 57 -0.005202 0.174503 0.661618 58 -0.014380 -0.054233 0.002474 59 0.006086 0.176166 0.729277 60 0.004696 -0.043520 0.003151 61 -0.005843 -0.050020 0.046578 62 -0.002904 0.024235 -0.165330 63 0.003023 -0.041371 0.027252 64 -0.004105 0.027314 -0.162265 65 0.011518 -0.053867 0.046943 66 0.014130 0.023683 -0.147924 67 -0.005738 -0.197903 -0.294982 68 -0.010335 0.213100 -0.184038 69 0.009414 -0.207186 -0.280151 70 0.003902 0.220380 -0.180833 71 -0.000010 -0.199114 -0.295991 72 0.009234 0.226402 -0.185750 73 -0.000247 0.020772 -0.008586 74 -0.001712 -0.008351 0.107484 75 0.002377 0.020158 -0.003181 76 0.005281 -0.007852 0.112345 77 0.002301 0.020448 -0.010280 78 0.001300 -0.009927 0.101034 79 0.001882 0.045122 0.102630 80 0.002565 -0.041219 0.044492 81 -0.000918 0.045121 0.099848 82 -0.000553 -0.041631 0.040816 83 0.001737 0.044110 0.107336 84 -0.000510 -0.044115 0.052771 85 0.000892 -0.005094 0.068006 86 0.002047 0.084768 0.024264 87 -0.003118 0.000523 0.073583 88 -0.004769 0.083302 0.028544 89 0.000109 -0.006972 0.073200 90 -0.000249 0.082984 0.028338 91 0.000749 -0.031176 -0.161363 92 -0.001202 -0.009458 -0.119023 93 0.001369 -0.032769 -0.168099 94 0.002606 -0.010502 -0.119351 95 -0.003049 -0.034397 -0.170706 96 -0.001948 -0.004706 -0.118062 97 0.000471 0.033406 0.163585 98 0.001284 0.009316 0.180100 99 -0.000343 0.034293 0.164344 100 -0.000029 0.009847 0.179833 101 0.000404 0.033126 0.164573 102 0.000375 0.009461 0.181114 103 0.001902 -0.015096 0.041075 104 0.001804 -0.023599 0.017965 105 -0.000895 -0.014912 0.039227 106 -0.000590 -0.023132 0.015898 107 -0.000597 -0.014003 0.040082 108 -0.000076 -0.022425 0.019002 109 -0.000326 -0.172253 -0.168413 110 -0.000101 -0.163037 -0.182859 111 0.000096 -0.171444 -0.168486 112 -0.000218 -0.162429 -0.182198 113 -0.000850 -0.170754 -0.169358 114 -0.000603 -0.163048 -0.182770 115 -0.000161 0.057109 -0.209241 116 -0.000923 0.080283 -0.203659 117 -0.000481 0.056805 -0.208237 118 -0.000738 0.078642 -0.204968 119 0.000337 0.054573 -0.209798 120 -0.000203 0.079886 -0.203391 121 -0.000035 0.070722 -0.342269 122 -0.000131 0.062300 -0.337478 123 -0.000016 0.071674 -0.336670 124 0.000201 0.063190 -0.334180 125 -0.000048 0.070126 -0.350200 126 0.000155 0.060994 -0.348888 127 -0.000016 -0.029402 -0.205340 128 0.000026 -0.030830 -0.207469 129 0.000034 -0.030243 -0.210275 130 -0.000054 -0.031283 -0.209679 131 -0.000004 -0.028288 -0.197039 132 -0.000038 -0.029222 -0.195873 133 -0.035230 0.022509 0.027055 134 0.045645 0.006876 0.016860 135 0.006549 -0.007819 0.024751 ---------------------------------------- Tot 0.036764 0.221293 -0.546549 ---------------------------------------- Max 0.834932 Res 0.134266 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.191013 constrained Stress-tensor-Voigt (kbar): -17.69 -17.07 -8.10 0.00 -0.63 -0.00 (Free)E + p*V (eV/cell) -118144.6242 Target enthalpy (eV/cell) -118191.8877 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.327 0.915 0.020 0.212 0.334 0.215 0.070 0.038 0.094 0.097 0.064 0.088 0.091 0.090 134 2.320 0.908 0.020 0.213 0.327 0.214 0.070 0.038 0.095 0.099 0.064 0.089 0.092 0.091 135 2.343 0.946 0.019 0.211 0.345 0.222 0.066 0.036 0.086 0.092 0.061 0.089 0.085 0.085 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.669 1.812 -0.016 1.771 1.710 1.603 -0.094 -0.078 -0.060 0.005 0.005 0.003 0.003 0.005 2 6.793 1.844 -0.031 1.675 1.907 1.668 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.771 1.854 -0.032 1.614 1.892 1.701 -0.065 -0.138 -0.086 0.005 0.006 0.004 0.007 0.007 4 6.773 1.833 -0.032 1.794 1.700 1.736 -0.115 -0.084 -0.092 0.008 0.008 0.005 0.004 0.006 5 6.764 1.863 -0.034 1.613 1.870 1.704 -0.063 -0.134 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.773 1.832 -0.031 1.795 1.702 1.734 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 7 6.666 1.814 -0.017 1.775 1.701 1.605 -0.095 -0.078 -0.060 0.005 0.005 0.003 0.003 0.005 8 6.796 1.844 -0.031 1.675 1.907 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.670 1.817 -0.019 1.775 1.706 1.607 -0.096 -0.079 -0.062 0.006 0.005 0.003 0.003 0.005 10 6.796 1.845 -0.031 1.675 1.906 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.766 1.862 -0.034 1.615 1.870 1.704 -0.063 -0.134 -0.086 0.005 0.006 0.005 0.007 0.007 12 6.774 1.832 -0.031 1.795 1.703 1.734 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 25 6.798 1.861 -0.043 1.802 1.692 1.759 -0.111 -0.093 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.791 1.860 -0.040 1.742 1.740 1.760 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 27 6.801 1.861 -0.044 1.802 1.699 1.755 -0.111 -0.094 -0.100 0.006 0.007 0.006 0.007 0.006 28 6.792 1.860 -0.040 1.744 1.740 1.760 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.800 1.861 -0.044 1.802 1.693 1.759 -0.111 -0.093 -0.101 0.006 0.007 0.006 0.007 0.006 30 6.791 1.860 -0.040 1.742 1.740 1.761 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.787 1.861 -0.040 1.738 1.760 1.734 -0.098 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.822 1.862 -0.047 1.773 1.720 1.790 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.007 0.007 33 6.790 1.861 -0.040 1.736 1.765 1.734 -0.097 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.823 1.862 -0.047 1.776 1.719 1.790 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.789 1.861 -0.040 1.736 1.765 1.734 -0.097 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.822 1.862 -0.046 1.776 1.717 1.790 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 49 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.809 1.855 -0.041 1.760 1.753 1.756 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.809 1.855 -0.040 1.760 1.753 1.756 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.828 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.810 1.855 -0.041 1.761 1.752 1.757 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.836 1.856 -0.045 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.835 1.855 -0.044 1.777 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.836 1.856 -0.045 1.777 1.758 1.775 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.287 0.459 0.258 1.983 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.238 0.243 0.193 14 11.211 0.365 0.240 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.199 0.239 0.263 15 11.283 0.460 0.246 1.982 1.968 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.240 0.244 0.194 16 11.205 0.364 0.237 1.969 1.984 1.974 1.978 1.973 0.005 0.002 0.008 0.006 0.006 0.200 0.238 0.260 17 11.282 0.452 0.259 1.982 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.237 0.243 0.194 18 11.210 0.365 0.239 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.199 0.239 0.262 19 11.197 0.364 0.225 1.975 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.006 0.238 0.230 0.228 20 11.171 0.356 0.279 1.979 1.978 1.964 1.974 1.976 0.003 0.007 0.008 0.009 0.005 0.188 0.219 0.227 21 11.195 0.365 0.222 1.975 1.980 1.975 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.237 0.230 0.228 22 11.174 0.369 0.271 1.978 1.978 1.963 1.974 1.978 0.003 0.007 0.008 0.008 0.005 0.191 0.216 0.224 23 11.194 0.366 0.222 1.975 1.980 1.975 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.237 0.229 0.228 24 11.173 0.369 0.270 1.978 1.978 1.964 1.974 1.978 0.003 0.007 0.008 0.008 0.005 0.192 0.216 0.223 37 11.174 0.355 0.224 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 38 11.229 0.432 0.187 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.228 39 11.172 0.352 0.226 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 40 11.229 0.433 0.187 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.228 41 11.176 0.362 0.220 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.228 0.228 42 11.230 0.435 0.185 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.228 43 11.221 0.410 0.202 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.242 44 11.180 0.324 0.248 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 45 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.222 0.229 0.242 46 11.179 0.321 0.250 1.977 1.978 1.972 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 47 11.217 0.410 0.201 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.228 0.242 48 11.179 0.322 0.249 1.977 1.978 1.972 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.235 0.227 61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 63 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 67 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 11.181 0.348 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.182 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 71 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 72 11.181 0.348 0.227 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.321 0.243 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 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 347 MB siesta: ============================== Begin CG move = 42 ============================== outcoor: Atomic coordinates (fractional): 0.48401998 0.44172692 0.38799995 2 1 O 0.48442272 0.90853227 0.38054982 2 2 O 0.98433554 0.16687389 0.38074550 2 3 O 0.98517287 0.64779833 0.38223207 2 4 O 0.65091127 0.16264634 0.38240749 2 5 O 0.65083211 0.64672059 0.38243802 2 6 O 0.81869321 0.44531348 0.38876574 2 7 O 0.81776157 0.91044732 0.38051017 2 8 O 0.15040773 0.44335326 0.38808885 2 9 O 0.15092006 0.91067865 0.38056403 2 10 O 0.31788574 0.16291133 0.38237864 2 11 O 0.31710554 0.64626658 0.38223997 2 12 O 0.65049415 0.31034799 0.36557259 3 13 Zn 0.65173422 0.83798928 0.36970973 3 14 Zn 0.98453014 0.31863157 0.36556338 3 15 Zn 0.98434589 0.83760311 0.36993127 3 16 Zn 0.31820341 0.31038985 0.36551483 3 17 Zn 0.31699365 0.83795823 0.36985020 3 18 Zn 0.48428077 0.07733857 0.37039725 3 19 Zn 0.48434641 0.61524656 0.35966114 3 20 Zn 0.15075403 0.07841840 0.37001389 3 21 Zn 0.15089008 0.60678714 0.35965067 3 22 Zn 0.81808636 0.07832292 0.37000296 3 23 Zn 0.81788423 0.60675967 0.36011863 3 24 Zn 0.65113495 0.33490405 0.32523176 2 25 O 0.65063847 0.82691448 0.32570072 2 26 O 0.98435132 0.33546109 0.32485320 2 27 O 0.98441679 0.82662911 0.32600734 2 28 O 0.31765784 0.33470492 0.32518536 2 29 O 0.31807521 0.82684411 0.32582676 2 30 O 0.48434353 0.08417177 0.32459524 2 31 O 0.48443404 0.58318074 0.32064348 2 32 O 0.15124312 0.08325860 0.32428234 2 33 O 0.15109801 0.58247435 0.32033269 2 34 O 0.81753819 0.08324663 0.32427797 2 35 O 0.81758712 0.58253662 0.32078144 2 36 O 0.81767556 0.41205707 0.30878229 3 37 Zn 0.81793254 0.91381439 0.31114304 3 38 Zn 0.15111849 0.41178695 0.30875572 3 39 Zn 0.15092160 0.91382735 0.31116689 3 40 Zn 0.48436533 0.41218537 0.30895544 3 41 Zn 0.48427786 0.91488316 0.31106941 3 42 Zn 0.65112193 0.16176046 0.30913053 3 43 Zn 0.65133675 0.67169138 0.30688212 3 44 Zn 0.31761603 0.16170957 0.30912524 3 45 Zn 0.31765603 0.67183911 0.30688829 3 46 Zn 0.98439263 0.16156163 0.30924957 3 47 Zn 0.98408073 0.67173461 0.30706153 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31845809 0.50955279 0.40231812 1 133 Al 0.64879890 0.50968075 0.40236497 1 134 Al 0.98580418 0.51384330 0.40344276 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.3605 D Electric field for dipole correction = 0.000000 0.000000 0.001482 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.8711 -118191.8709 -118191.8903 0.0173 -3.9653 Dipole moment in unit cell = 0.0000 0.0000 -5.6839 D Electric field for dipole correction = 0.000000 0.000000 0.001571 Ry/Bohr/e siesta: 2 -118191.8708 -118191.8673 -118191.8867 0.0104 -3.9037 Dipole moment in unit cell = 0.0000 0.0000 -5.4714 D Electric field for dipole correction = 0.000000 0.000000 0.001512 Ry/Bohr/e siesta: 3 -118191.8700 -118191.8700 -118191.8893 0.0111 -3.9441 Dipole moment in unit cell = 0.0000 0.0000 -5.4439 D Electric field for dipole correction = 0.000000 0.000000 0.001505 Ry/Bohr/e siesta: 4 -118191.8702 -118191.8701 -118191.8894 0.0038 -3.9488 Dipole moment in unit cell = 0.0000 0.0000 -5.4077 D Electric field for dipole correction = 0.000000 0.000000 0.001495 Ry/Bohr/e siesta: 5 -118191.8705 -118191.8703 -118191.8897 0.0019 -3.9555 Dipole moment in unit cell = 0.0000 0.0000 -5.4217 D Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e siesta: 6 -118191.8704 -118191.8702 -118191.8896 0.0003 -3.9540 Dipole moment in unit cell = 0.0000 0.0000 -5.4213 D Electric field for dipole correction = 0.000000 0.000000 0.001498 Ry/Bohr/e siesta: E_KS(eV) = -118191.8703 siesta: Atomic forces (eV/Ang): 1 -0.001832 -0.000203 0.018639 2 0.008021 0.074811 -0.009318 3 -0.004749 -0.055314 -0.026401 4 -0.008579 -0.005474 -0.046902 5 0.024895 -0.056249 -0.010832 6 0.009136 -0.001957 -0.045894 7 -0.003589 0.005805 -0.001866 8 0.020177 0.054541 0.008653 9 0.004741 0.005575 0.005302 10 -0.034605 0.040412 -0.003261 11 -0.022686 -0.100137 0.007592 12 0.006008 0.005374 -0.039763 13 0.024844 0.065119 -0.088784 14 -0.042843 0.027585 0.024888 15 0.000530 0.005352 0.019512 16 0.029962 0.063719 -0.021835 17 -0.034911 0.092125 -0.073035 18 0.021210 0.029576 -0.020159 19 0.008211 0.001786 -0.046299 20 -0.003864 -0.006396 -0.022901 21 -0.010097 -0.001248 -0.024593 22 -0.003071 -0.007282 -0.013112 23 0.006212 0.001880 -0.023893 24 -0.001017 -0.001423 -0.034857 25 -0.005095 -0.001597 -0.006572 26 0.005987 0.012649 0.024593 27 -0.003841 -0.014404 0.004816 28 0.001037 0.028690 -0.061137 29 0.009141 0.011147 -0.018422 30 -0.007139 0.012674 0.001792 31 0.008018 -0.013160 -0.013008 32 0.000770 0.008070 -0.025079 33 0.014799 -0.012932 0.018780 34 0.006564 0.028659 0.025736 35 -0.021619 -0.011645 0.016912 36 -0.009702 0.023985 -0.018722 37 -0.018920 0.009559 -0.030777 38 -0.012702 0.012517 -0.000859 39 0.009856 0.020309 -0.016680 40 0.006379 0.005457 -0.006503 41 0.000928 0.009810 -0.030185 42 0.001859 -0.016796 0.041780 43 -0.015570 -0.011011 -0.018994 44 -0.018470 0.004793 0.014385 45 0.017429 -0.005628 -0.021346 46 0.013779 0.011794 0.018804 47 -0.006101 0.052872 0.020493 48 0.007091 0.002367 -0.007225 49 -0.016586 0.000339 0.411989 50 -0.002275 -0.138026 0.821574 51 0.012437 -0.014522 0.389117 52 0.001956 -0.132687 0.830269 53 0.004506 -0.009409 0.492071 54 0.001618 -0.118189 0.824036 55 -0.009212 0.180290 0.734461 56 0.005229 -0.049865 0.058387 57 -0.004858 0.175499 0.656863 58 -0.013923 -0.057166 0.008710 59 0.007380 0.178258 0.724465 60 0.005347 -0.046199 0.002363 61 -0.002930 -0.049324 0.048269 62 -0.001297 0.024096 -0.164766 63 0.003776 -0.042023 0.026657 64 -0.003775 0.027531 -0.164659 65 0.007842 -0.053282 0.048089 66 0.012207 0.024634 -0.148477 67 -0.005947 -0.198631 -0.295666 68 -0.010809 0.214771 -0.183989 69 0.008199 -0.211048 -0.278735 70 0.003562 0.220928 -0.180315 71 0.001421 -0.200074 -0.296134 72 0.010035 0.228019 -0.185421 73 -0.000696 0.020782 -0.009635 74 -0.001987 -0.008527 0.107740 75 0.002256 0.020495 -0.003142 76 0.005217 -0.008203 0.113218 77 0.002917 0.020448 -0.011110 78 0.001650 -0.010220 0.101564 79 0.002193 0.045501 0.103492 80 0.002699 -0.041755 0.044631 81 -0.000752 0.046016 0.099434 82 -0.000472 -0.041891 0.040365 83 0.001323 0.044536 0.107729 84 -0.000715 -0.044627 0.052791 85 0.000801 -0.005349 0.068849 86 0.001943 0.085087 0.024293 87 -0.003402 0.000021 0.073485 88 -0.004933 0.083525 0.028145 89 0.000482 -0.007334 0.073271 90 0.000014 0.083205 0.028027 91 0.000345 -0.031285 -0.161602 92 -0.001444 -0.009184 -0.118764 93 0.001607 -0.032865 -0.168163 94 0.002789 -0.010177 -0.119023 95 -0.002881 -0.034531 -0.171124 96 -0.001889 -0.004599 -0.117945 97 0.000559 0.033529 0.163598 98 0.001318 0.009257 0.180205 99 -0.000320 0.034350 0.164184 100 0.000001 0.009758 0.179826 101 0.000310 0.033207 0.164504 102 0.000293 0.009395 0.181186 103 0.001862 -0.015045 0.041067 104 0.001751 -0.023666 0.017887 105 -0.000937 -0.014865 0.039383 106 -0.000613 -0.023170 0.015965 107 -0.000501 -0.013931 0.040147 108 -0.000018 -0.022484 0.018958 109 -0.000300 -0.172254 -0.168382 110 -0.000079 -0.163016 -0.182920 111 0.000026 -0.171472 -0.168404 112 -0.000272 -0.162428 -0.182217 113 -0.000804 -0.170785 -0.169251 114 -0.000565 -0.163067 -0.182768 115 -0.000182 0.057030 -0.209201 116 -0.000940 0.080363 -0.203599 117 -0.000425 0.056731 -0.208245 118 -0.000685 0.078722 -0.204969 119 0.000301 0.054508 -0.209852 120 -0.000246 0.079970 -0.203403 121 -0.000041 0.070719 -0.342448 122 -0.000137 0.062261 -0.337650 123 -0.000026 0.071664 -0.336867 124 0.000192 0.063138 -0.334355 125 -0.000022 0.070110 -0.350386 126 0.000182 0.060939 -0.349062 127 -0.000016 -0.029368 -0.205125 128 0.000025 -0.030802 -0.207252 129 0.000033 -0.030212 -0.210061 130 -0.000054 -0.031257 -0.209463 131 -0.000004 -0.028257 -0.196824 132 -0.000037 -0.029196 -0.195656 133 -0.037443 0.012587 0.024854 134 0.043895 -0.000888 0.010961 135 0.007778 -0.016883 0.019619 ---------------------------------------- Tot 0.011404 0.154329 -0.496864 ---------------------------------------- Max 0.830269 Res 0.132889 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.100137 constrained Stress-tensor-Voigt (kbar): -17.68 -17.04 -8.10 0.01 -0.69 -0.01 (Free)E + p*V (eV/cell) -118144.6600 Target enthalpy (eV/cell) -118191.8896 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.327 0.915 0.020 0.212 0.334 0.215 0.070 0.038 0.094 0.097 0.064 0.088 0.091 0.089 134 2.321 0.909 0.020 0.213 0.328 0.214 0.070 0.038 0.095 0.098 0.064 0.089 0.092 0.091 135 2.343 0.946 0.019 0.211 0.345 0.222 0.066 0.036 0.085 0.092 0.061 0.089 0.085 0.085 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.669 1.813 -0.017 1.771 1.710 1.602 -0.094 -0.078 -0.060 0.005 0.005 0.003 0.003 0.005 2 6.793 1.844 -0.031 1.675 1.906 1.668 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.771 1.854 -0.032 1.614 1.892 1.701 -0.065 -0.138 -0.086 0.005 0.006 0.004 0.007 0.007 4 6.773 1.833 -0.032 1.795 1.700 1.737 -0.115 -0.084 -0.092 0.008 0.008 0.005 0.004 0.006 5 6.764 1.863 -0.034 1.613 1.871 1.703 -0.063 -0.134 -0.086 0.005 0.006 0.005 0.007 0.007 6 6.773 1.832 -0.031 1.795 1.702 1.734 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 7 6.666 1.814 -0.017 1.775 1.702 1.604 -0.095 -0.078 -0.060 0.005 0.005 0.003 0.003 0.005 8 6.796 1.844 -0.031 1.675 1.907 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.670 1.817 -0.019 1.775 1.706 1.606 -0.097 -0.080 -0.061 0.006 0.005 0.003 0.003 0.005 10 6.796 1.844 -0.031 1.675 1.907 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.765 1.862 -0.034 1.615 1.871 1.703 -0.063 -0.134 -0.086 0.005 0.006 0.005 0.007 0.007 12 6.774 1.832 -0.031 1.796 1.703 1.734 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 25 6.798 1.861 -0.043 1.802 1.691 1.759 -0.111 -0.092 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.791 1.860 -0.040 1.743 1.740 1.761 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 27 6.801 1.861 -0.044 1.802 1.699 1.756 -0.111 -0.094 -0.100 0.006 0.007 0.006 0.007 0.006 28 6.792 1.860 -0.040 1.743 1.740 1.760 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.800 1.861 -0.044 1.802 1.693 1.759 -0.111 -0.093 -0.101 0.006 0.007 0.006 0.007 0.006 30 6.791 1.860 -0.040 1.742 1.740 1.761 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.787 1.861 -0.040 1.737 1.760 1.734 -0.097 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.822 1.862 -0.047 1.773 1.720 1.790 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.007 0.007 33 6.790 1.861 -0.040 1.736 1.765 1.734 -0.097 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.823 1.862 -0.047 1.776 1.719 1.790 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.790 1.861 -0.040 1.736 1.765 1.734 -0.097 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.821 1.862 -0.046 1.776 1.717 1.790 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.008 0.007 49 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.810 1.855 -0.041 1.760 1.753 1.756 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.809 1.855 -0.040 1.760 1.753 1.756 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.827 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.810 1.855 -0.041 1.761 1.753 1.757 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.836 1.856 -0.045 1.777 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.835 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.836 1.856 -0.045 1.777 1.758 1.775 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.286 0.459 0.257 1.982 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.237 0.243 0.193 14 11.210 0.364 0.240 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.199 0.240 0.263 15 11.283 0.460 0.245 1.982 1.968 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.240 0.244 0.194 16 11.205 0.364 0.236 1.969 1.984 1.974 1.979 1.973 0.005 0.002 0.007 0.006 0.006 0.200 0.238 0.260 17 11.282 0.453 0.258 1.982 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.237 0.243 0.194 18 11.210 0.365 0.240 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.199 0.239 0.263 19 11.197 0.364 0.225 1.975 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.238 0.230 0.228 20 11.171 0.355 0.280 1.979 1.978 1.964 1.974 1.976 0.003 0.007 0.008 0.009 0.005 0.189 0.219 0.227 21 11.195 0.365 0.223 1.975 1.980 1.975 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.237 0.230 0.228 22 11.173 0.369 0.271 1.978 1.978 1.963 1.974 1.978 0.003 0.007 0.008 0.008 0.005 0.192 0.216 0.224 23 11.194 0.365 0.223 1.975 1.980 1.975 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.237 0.229 0.228 24 11.172 0.368 0.271 1.978 1.978 1.964 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.192 0.216 0.223 37 11.175 0.356 0.224 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 38 11.229 0.432 0.187 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.228 39 11.173 0.353 0.225 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 40 11.229 0.433 0.187 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.228 41 11.177 0.363 0.220 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.228 0.228 42 11.229 0.434 0.186 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.227 43 11.222 0.411 0.202 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.242 44 11.180 0.324 0.248 1.978 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.234 0.236 0.227 45 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.222 0.229 0.242 46 11.179 0.321 0.250 1.977 1.978 1.972 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 47 11.216 0.408 0.201 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.006 0.006 0.221 0.227 0.242 48 11.179 0.322 0.249 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.235 0.227 61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 63 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 67 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 11.181 0.348 0.228 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.182 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 71 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 72 11.181 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.321 0.243 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 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 cgvc: Finished line minimization 17. Mean atomic displacement = 0.0057 * Maximum dynamic memory allocated = 348 MB siesta: ============================== Begin CG move = 43 ============================== outcoor: Atomic coordinates (fractional): 0.48399178 0.44188311 0.38809118 2 1 O 0.48440457 0.90951939 0.38057886 2 2 O 0.98428098 0.16657391 0.38070866 2 3 O 0.98514380 0.64785643 0.38214967 2 4 O 0.65109282 0.16274717 0.38242449 2 5 O 0.65088849 0.64666902 0.38231659 2 6 O 0.81871895 0.44534378 0.38877353 2 7 O 0.81810343 0.91084770 0.38059937 2 8 O 0.15047701 0.44328613 0.38812046 2 9 O 0.15056312 0.91099801 0.38063317 2 10 O 0.31776031 0.16261751 0.38240378 2 11 O 0.31715875 0.64627775 0.38211201 2 12 O 0.65055260 0.31070453 0.36542119 3 13 Zn 0.65155471 0.83815221 0.36993477 3 14 Zn 0.98453049 0.31858378 0.36558828 3 15 Zn 0.98452939 0.83811109 0.36979345 3 16 Zn 0.31807654 0.31077589 0.36541857 3 17 Zn 0.31702281 0.83820801 0.36993946 3 18 Zn 0.48439241 0.07772697 0.37026273 3 19 Zn 0.48433721 0.61514263 0.35959148 3 20 Zn 0.15085342 0.07842333 0.36998369 3 21 Zn 0.15073950 0.60653776 0.35960979 3 22 Zn 0.81789406 0.07833840 0.36997252 3 23 Zn 0.81800451 0.60662405 0.36000373 3 24 Zn 0.65103654 0.33488737 0.32515026 2 25 O 0.65076086 0.82712227 0.32581207 2 26 O 0.98435630 0.33593190 0.32487952 2 27 O 0.98442588 0.82697493 0.32592466 2 28 O 0.31777908 0.33481045 0.32513543 2 29 O 0.31795080 0.82699604 0.32590151 2 30 O 0.48438071 0.08423423 0.32460079 2 31 O 0.48443783 0.58328975 0.32052887 2 32 O 0.15138592 0.08315784 0.32435408 2 33 O 0.15114286 0.58264896 0.32030062 2 34 O 0.81735497 0.08316635 0.32434595 2 35 O 0.81751058 0.58270921 0.32067797 2 36 O 0.81758334 0.41212273 0.30870478 3 37 Zn 0.81773504 0.91385505 0.31115370 3 38 Zn 0.15118554 0.41190741 0.30873149 3 39 Zn 0.15105586 0.91381255 0.31117734 3 40 Zn 0.48430781 0.41218415 0.30888426 3 41 Zn 0.48430578 0.91467845 0.31117196 3 42 Zn 0.65103888 0.16169103 0.30910787 3 43 Zn 0.65126441 0.67182267 0.30691394 3 44 Zn 0.31769959 0.16168746 0.30912497 3 45 Zn 0.31768705 0.67201523 0.30692916 3 46 Zn 0.98436337 0.16191525 0.30926222 3 47 Zn 0.98412271 0.67161791 0.30702636 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31803406 0.50962267 0.40233636 1 133 Al 0.64923465 0.50960154 0.40233530 1 134 Al 0.98590866 0.51364152 0.40344339 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.3945 D Electric field for dipole correction = 0.000000 0.000000 0.001491 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.8749 -118191.8716 -118191.8909 0.0179 -3.9725 Dipole moment in unit cell = 0.0000 0.0000 -5.6200 D Electric field for dipole correction = 0.000000 0.000000 0.001553 Ry/Bohr/e siesta: 2 -118191.8775 -118191.8690 -118191.8884 0.0195 -3.9081 Dipole moment in unit cell = 0.0000 0.0000 -5.5292 D Electric field for dipole correction = 0.000000 0.000000 0.001528 Ry/Bohr/e siesta: 3 -118191.8733 -118191.8708 -118191.8902 0.0097 -3.9341 Dipole moment in unit cell = 0.0000 0.0000 -5.4656 D Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e siesta: 4 -118191.8730 -118191.8716 -118191.8910 0.0029 -3.9496 Dipole moment in unit cell = 0.0000 0.0000 -5.4651 D Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e siesta: 5 -118191.8731 -118191.8717 -118191.8911 0.0028 -3.9497 Dipole moment in unit cell = 0.0000 0.0000 -5.4269 D Electric field for dipole correction = 0.000000 0.000000 0.001500 Ry/Bohr/e siesta: 6 -118191.8732 -118191.8724 -118191.8918 0.0009 -3.9597 Dipole moment in unit cell = 0.0000 0.0000 -5.4435 D Electric field for dipole correction = 0.000000 0.000000 0.001505 Ry/Bohr/e siesta: 7 -118191.8730 -118191.8726 -118191.8919 0.0002 -3.9563 Dipole moment in unit cell = 0.0000 0.0000 -5.4450 D Electric field for dipole correction = 0.000000 0.000000 0.001505 Ry/Bohr/e siesta: E_KS(eV) = -118191.8726 siesta: Atomic forces (eV/Ang): 1 -0.004517 0.007570 0.022843 2 -0.018412 -0.006460 -0.013919 3 0.000521 0.002078 -0.034369 4 -0.014745 -0.053594 -0.018394 5 -0.001087 0.061874 -0.063063 6 0.014072 -0.015794 -0.020832 7 0.012430 -0.004730 -0.014541 8 -0.031770 -0.020006 -0.012665 9 -0.006768 -0.005200 -0.014600 10 0.056782 -0.007794 -0.005327 11 0.000585 0.080593 -0.069764 12 -0.005988 -0.014643 -0.006854 13 0.016743 -0.097324 0.047019 14 0.027166 0.034856 -0.041523 15 -0.003503 -0.035166 0.020909 16 -0.037565 -0.035354 0.030401 17 -0.017487 -0.118091 0.064178 18 0.005563 0.025722 -0.025094 19 0.000775 0.028448 -0.039336 20 -0.000051 -0.002760 -0.004751 21 -0.022509 0.013877 -0.015792 22 0.009741 0.040797 0.013512 23 0.021053 0.015074 -0.014454 24 0.004122 0.026169 -0.029840 25 0.004790 0.012215 -0.032729 26 -0.008990 -0.024417 0.017726 27 -0.009251 -0.029681 0.004351 28 -0.002728 -0.020892 -0.056909 29 -0.005953 0.010108 -0.032588 30 0.008780 -0.005477 0.000707 31 0.001912 -0.018590 -0.026014 32 -0.001408 -0.006386 0.005685 33 -0.014068 0.020526 -0.026253 34 0.006684 0.011865 0.013290 35 0.010879 0.022694 -0.025202 36 -0.002508 0.001780 -0.023961 37 0.005099 -0.001989 0.016949 38 0.007754 0.017844 -0.012180 39 -0.001547 0.005932 -0.018655 40 -0.008871 0.022833 -0.023398 41 0.012036 0.020804 -0.023785 42 0.015418 0.004926 0.004192 43 0.006914 -0.010573 -0.017069 44 -0.012336 0.030733 -0.002954 45 -0.005564 -0.011731 -0.022013 46 0.000206 -0.008932 -0.010314 47 0.001786 -0.025695 0.048308 48 0.005442 0.079397 0.030809 49 -0.015528 -0.002131 0.387065 50 -0.004482 -0.134716 0.819497 51 0.010883 -0.015808 0.382446 52 0.003987 -0.130187 0.828628 53 0.005098 -0.012716 0.466373 54 0.001684 -0.117582 0.841419 55 -0.008345 0.183326 0.731510 56 0.006404 -0.049762 0.067170 57 -0.005544 0.180465 0.667694 58 -0.013058 -0.060074 -0.009672 59 0.007085 0.181060 0.726624 60 0.003192 -0.046218 0.017997 61 -0.003798 -0.055260 0.047816 62 -0.004931 0.032311 -0.165940 63 0.002937 -0.049564 0.027565 64 -0.003887 0.035173 -0.162310 65 0.009523 -0.058569 0.048694 66 0.015987 0.030152 -0.149794 67 -0.006359 -0.200554 -0.299792 68 -0.008350 0.215304 -0.181604 69 0.010606 -0.211643 -0.284710 70 0.003429 0.223453 -0.176447 71 -0.000693 -0.202380 -0.302026 72 0.007666 0.228187 -0.182832 73 -0.000323 0.022279 -0.008824 74 -0.001450 -0.010102 0.108062 75 0.002388 0.021911 -0.003286 76 0.005217 -0.009686 0.112396 77 0.002411 0.021862 -0.010356 78 0.001142 -0.011456 0.101302 79 0.001886 0.045441 0.104898 80 0.002332 -0.041484 0.042043 81 -0.001018 0.045936 0.101810 82 -0.000498 -0.042003 0.039490 83 0.001843 0.044472 0.109808 84 -0.000296 -0.044349 0.050051 85 0.000851 -0.006291 0.067849 86 0.002134 0.085855 0.024334 87 -0.003103 -0.000755 0.073066 88 -0.004649 0.084660 0.029018 89 0.000140 -0.008337 0.072667 90 -0.000465 0.084483 0.028911 91 0.000680 -0.030339 -0.162334 92 -0.000859 -0.010289 -0.118219 93 0.001490 -0.032010 -0.169223 94 0.002192 -0.011318 -0.118474 95 -0.003108 -0.033376 -0.171705 96 -0.001874 -0.005736 -0.116934 97 0.000461 0.033763 0.163792 98 0.001281 0.008908 0.179846 99 -0.000342 0.034651 0.164497 100 -0.000032 0.009504 0.179774 101 0.000408 0.033503 0.164769 102 0.000398 0.009044 0.180872 103 0.001895 -0.015290 0.041499 104 0.001872 -0.023354 0.017564 105 -0.000893 -0.015157 0.039638 106 -0.000588 -0.022854 0.015410 107 -0.000592 -0.014196 0.040452 108 -0.000135 -0.022169 0.018653 109 -0.000324 -0.172686 -0.168393 110 -0.000108 -0.162691 -0.182793 111 0.000091 -0.171818 -0.168460 112 -0.000161 -0.162111 -0.182163 113 -0.000849 -0.171147 -0.169318 114 -0.000656 -0.162718 -0.182758 115 -0.000153 0.056966 -0.209358 116 -0.000932 0.080500 -0.203525 117 -0.000497 0.056661 -0.208376 118 -0.000770 0.078840 -0.204745 119 0.000340 0.054434 -0.209934 120 -0.000166 0.080071 -0.203174 121 -0.000035 0.070751 -0.342543 122 -0.000120 0.062150 -0.337827 123 -0.000029 0.071703 -0.336946 124 0.000214 0.063049 -0.334510 125 -0.000042 0.070156 -0.350484 126 0.000142 0.060851 -0.349214 127 -0.000016 -0.029352 -0.204947 128 0.000027 -0.030778 -0.207087 129 0.000034 -0.030192 -0.209882 130 -0.000052 -0.031230 -0.209296 131 -0.000004 -0.028238 -0.196646 132 -0.000040 -0.029168 -0.195488 133 0.006212 0.045570 0.005736 134 0.006599 0.029392 -0.007365 135 -0.004611 0.053726 -0.002392 ---------------------------------------- Tot 0.048018 -0.091884 -0.491667 ---------------------------------------- Max 0.841419 Res 0.132984 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.118091 constrained Stress-tensor-Voigt (kbar): -17.70 -16.89 -8.15 0.00 -0.74 0.00 (Free)E + p*V (eV/cell) -118144.7471 Target enthalpy (eV/cell) -118191.8919 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.327 0.916 0.020 0.213 0.334 0.215 0.069 0.038 0.094 0.097 0.063 0.088 0.091 0.089 134 2.319 0.908 0.020 0.213 0.327 0.214 0.070 0.038 0.095 0.098 0.064 0.089 0.092 0.091 135 2.345 0.948 0.019 0.212 0.346 0.221 0.066 0.036 0.085 0.092 0.061 0.089 0.085 0.085 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.667 1.812 -0.016 1.771 1.709 1.601 -0.093 -0.078 -0.059 0.005 0.005 0.003 0.003 0.005 2 6.794 1.844 -0.031 1.675 1.907 1.668 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.770 1.854 -0.032 1.614 1.892 1.701 -0.065 -0.138 -0.086 0.005 0.006 0.004 0.007 0.007 4 6.771 1.833 -0.031 1.793 1.698 1.736 -0.114 -0.083 -0.091 0.008 0.008 0.005 0.004 0.006 5 6.762 1.863 -0.034 1.613 1.869 1.703 -0.064 -0.134 -0.085 0.005 0.006 0.005 0.007 0.007 6 6.773 1.832 -0.031 1.794 1.702 1.734 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 7 6.667 1.814 -0.017 1.775 1.701 1.605 -0.095 -0.078 -0.061 0.005 0.005 0.003 0.003 0.005 8 6.795 1.845 -0.031 1.675 1.906 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.672 1.817 -0.019 1.775 1.707 1.608 -0.097 -0.080 -0.062 0.006 0.005 0.003 0.003 0.005 10 6.796 1.845 -0.031 1.676 1.906 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.763 1.863 -0.034 1.615 1.869 1.702 -0.064 -0.134 -0.085 0.005 0.006 0.005 0.007 0.007 12 6.773 1.832 -0.031 1.795 1.703 1.734 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 25 6.799 1.861 -0.044 1.802 1.691 1.760 -0.111 -0.092 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.791 1.860 -0.040 1.743 1.740 1.760 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 27 6.801 1.861 -0.044 1.802 1.699 1.755 -0.111 -0.094 -0.100 0.006 0.007 0.006 0.007 0.006 28 6.792 1.860 -0.041 1.744 1.741 1.760 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.800 1.861 -0.044 1.802 1.693 1.760 -0.111 -0.093 -0.101 0.006 0.007 0.006 0.007 0.006 30 6.791 1.860 -0.040 1.743 1.740 1.761 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.861 -0.040 1.738 1.760 1.735 -0.098 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.822 1.863 -0.047 1.773 1.721 1.790 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.789 1.861 -0.040 1.736 1.764 1.734 -0.097 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.824 1.862 -0.047 1.777 1.719 1.790 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.789 1.861 -0.040 1.736 1.764 1.734 -0.097 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.822 1.862 -0.046 1.776 1.717 1.790 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 49 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.809 1.855 -0.041 1.760 1.753 1.756 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.809 1.855 -0.040 1.760 1.753 1.756 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.828 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.810 1.855 -0.041 1.760 1.753 1.757 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.835 1.856 -0.045 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.835 1.855 -0.044 1.777 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.288 0.462 0.256 1.983 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.238 0.242 0.193 14 11.211 0.367 0.238 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.199 0.239 0.263 15 11.284 0.461 0.245 1.982 1.968 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.240 0.244 0.194 16 11.206 0.364 0.237 1.969 1.984 1.974 1.978 1.973 0.005 0.002 0.008 0.006 0.006 0.200 0.238 0.261 17 11.285 0.458 0.256 1.982 1.965 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.238 0.242 0.193 18 11.210 0.367 0.238 1.968 1.984 1.974 1.978 1.973 0.005 0.002 0.008 0.007 0.006 0.199 0.239 0.262 19 11.197 0.362 0.225 1.976 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.006 0.238 0.230 0.229 20 11.171 0.357 0.278 1.979 1.978 1.964 1.974 1.976 0.004 0.007 0.008 0.009 0.005 0.188 0.219 0.227 21 11.194 0.363 0.224 1.975 1.980 1.975 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.237 0.230 0.228 22 11.173 0.368 0.271 1.978 1.978 1.963 1.974 1.978 0.003 0.007 0.008 0.008 0.005 0.191 0.216 0.224 23 11.194 0.363 0.224 1.975 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.237 0.230 0.228 24 11.172 0.369 0.270 1.978 1.978 1.964 1.974 1.978 0.003 0.007 0.008 0.008 0.005 0.191 0.216 0.224 37 11.174 0.355 0.225 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 38 11.228 0.431 0.187 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.228 39 11.173 0.353 0.226 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 40 11.228 0.431 0.187 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.228 41 11.176 0.361 0.221 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.228 0.228 42 11.230 0.435 0.185 1.977 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.228 43 11.221 0.410 0.202 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.243 44 11.180 0.323 0.249 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 45 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.243 46 11.179 0.320 0.251 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 47 11.219 0.412 0.199 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.227 0.242 48 11.178 0.321 0.250 1.977 1.978 1.972 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.235 0.227 61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 63 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 67 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 71 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 72 11.181 0.349 0.227 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 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 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 349 MB siesta: ============================== Begin CG move = 44 ============================== outcoor: Atomic coordinates (fractional): 0.48399879 0.44184426 0.38806849 2 1 O 0.48440909 0.90927384 0.38057164 2 2 O 0.98429455 0.16664853 0.38071782 2 3 O 0.98515103 0.64784198 0.38217017 2 4 O 0.65104766 0.16272209 0.38242026 2 5 O 0.65087447 0.64668184 0.38234679 2 6 O 0.81871255 0.44533625 0.38877159 2 7 O 0.81801839 0.91074810 0.38057718 2 8 O 0.15045977 0.44330282 0.38811260 2 9 O 0.15065191 0.91091857 0.38061597 2 10 O 0.31779151 0.16269060 0.38239753 2 11 O 0.31714551 0.64627497 0.38214384 2 12 O 0.65053806 0.31061584 0.36545885 3 13 Zn 0.65159936 0.83811168 0.36987879 3 14 Zn 0.98453040 0.31859566 0.36558208 3 15 Zn 0.98448374 0.83798473 0.36982773 3 16 Zn 0.31810810 0.31067986 0.36544251 3 17 Zn 0.31701556 0.83814588 0.36991726 3 18 Zn 0.48436464 0.07763036 0.37029619 3 19 Zn 0.48433950 0.61516848 0.35960881 3 20 Zn 0.15082870 0.07842210 0.36999120 3 21 Zn 0.15077696 0.60659980 0.35961996 3 22 Zn 0.81794189 0.07833455 0.36998009 3 23 Zn 0.81797459 0.60665778 0.36003231 3 24 Zn 0.65106102 0.33489152 0.32517053 2 25 O 0.65073042 0.82707058 0.32578437 2 26 O 0.98435506 0.33581479 0.32487297 2 27 O 0.98442362 0.82688891 0.32594523 2 28 O 0.31774892 0.33478420 0.32514785 2 29 O 0.31798175 0.82695825 0.32588292 2 30 O 0.48437146 0.08421869 0.32459941 2 31 O 0.48443689 0.58326263 0.32055738 2 32 O 0.15135040 0.08318290 0.32433624 2 33 O 0.15113170 0.58260553 0.32030860 2 34 O 0.81740054 0.08318631 0.32432904 2 35 O 0.81752962 0.58266628 0.32070371 2 36 O 0.81760628 0.41210640 0.30872406 3 37 Zn 0.81778417 0.91384494 0.31115105 3 38 Zn 0.15116886 0.41187745 0.30873751 3 39 Zn 0.15102246 0.91381623 0.31117474 3 40 Zn 0.48432212 0.41218446 0.30890197 3 41 Zn 0.48429884 0.91472937 0.31114645 3 42 Zn 0.65105954 0.16170830 0.30911350 3 43 Zn 0.65128240 0.67179001 0.30690602 3 44 Zn 0.31767881 0.16169296 0.30912504 3 45 Zn 0.31767933 0.67197142 0.30691899 3 46 Zn 0.98437065 0.16182729 0.30925907 3 47 Zn 0.98411227 0.67164694 0.30703511 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31813954 0.50960528 0.40233183 1 133 Al 0.64912626 0.50962124 0.40234268 1 134 Al 0.98588267 0.51369171 0.40344324 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 45 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 -5.4494 D Electric field for dipole correction = 0.000000 0.000000 0.001506 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.8734 -118191.8729 -118191.8922 0.0021 -3.9518 Dipole moment in unit cell = 0.0000 0.0000 -5.3978 D Electric field for dipole correction = 0.000000 0.000000 0.001492 Ry/Bohr/e siesta: 2 -118191.8741 -118191.8735 -118191.8929 0.0047 -3.9674 Dipole moment in unit cell = 0.0000 0.0000 -5.4291 D Electric field for dipole correction = 0.000000 0.000000 0.001501 Ry/Bohr/e siesta: 3 -118191.8734 -118191.8731 -118191.8925 0.0012 -3.9580 Dipole moment in unit cell = 0.0000 0.0000 -5.4315 D Electric field for dipole correction = 0.000000 0.000000 0.001501 Ry/Bohr/e siesta: 4 -118191.8734 -118191.8733 -118191.8927 0.0004 -3.9575 Dipole moment in unit cell = 0.0000 0.0000 -5.4327 D Electric field for dipole correction = 0.000000 0.000000 0.001502 Ry/Bohr/e siesta: E_KS(eV) = -118191.8733 siesta: Atomic forces (eV/Ang): 1 -0.003077 0.007166 0.025752 2 -0.012028 0.013345 -0.013465 3 -0.000676 -0.009798 -0.033617 4 -0.013968 -0.042020 -0.026013 5 0.004766 0.036453 -0.050802 6 0.012004 -0.011852 -0.027678 7 0.007078 -0.000766 -0.010387 8 -0.019754 -0.003293 -0.007670 9 -0.004189 -0.002780 -0.010043 10 0.036162 0.001637 -0.004360 11 -0.004549 0.042086 -0.053128 12 -0.001078 -0.008878 -0.016275 13 0.019531 -0.061300 0.016958 14 0.011089 0.034587 -0.024012 15 -0.003290 -0.026037 0.021509 16 -0.021259 -0.004142 0.015114 17 -0.020664 -0.073500 0.034729 18 0.004471 0.029394 -0.020776 19 0.002206 0.021995 -0.045388 20 -0.000893 -0.005367 -0.011359 21 -0.018994 0.009487 -0.017475 22 0.005522 0.028314 0.007804 23 0.016669 0.011420 -0.016844 24 -0.000020 0.018897 -0.031391 25 0.002600 0.008502 -0.026314 26 -0.005068 -0.016002 0.019445 27 -0.008063 -0.025286 0.004814 28 -0.001991 -0.010193 -0.057449 29 -0.001967 0.009311 -0.029446 30 0.004613 -0.000746 0.000337 31 0.003395 -0.016670 -0.023505 32 -0.000376 -0.003133 -0.002858 33 -0.007171 0.013068 -0.016090 34 0.006336 0.016234 0.015125 35 0.003145 0.015054 -0.015543 36 -0.003810 0.006644 -0.023344 37 -0.004085 0.002334 0.013091 38 0.003523 0.016369 -0.009650 39 0.000390 0.013202 -0.017237 40 -0.005292 0.018247 -0.018762 41 0.009716 0.017008 -0.023600 42 0.004655 -0.001410 0.016612 43 0.001366 -0.011113 -0.017476 44 -0.013634 0.027697 0.002747 45 0.000234 -0.010446 -0.021468 46 0.008109 -0.003721 -0.006087 47 0.000455 -0.008866 0.041931 48 0.006739 0.055968 0.021230 49 -0.015635 -0.001761 0.392478 50 -0.004170 -0.135391 0.820056 51 0.011114 -0.015556 0.383878 52 0.003670 -0.130668 0.829039 53 0.005053 -0.011991 0.471653 54 0.001720 -0.117859 0.838300 55 -0.008196 0.182747 0.732089 56 0.006090 -0.049462 0.065141 57 -0.005450 0.179147 0.665468 58 -0.013144 -0.059603 -0.005701 59 0.006879 0.180504 0.726048 60 0.003623 -0.046128 0.014559 61 -0.003316 -0.053875 0.047680 62 -0.004244 0.030404 -0.165462 63 0.003068 -0.048029 0.027254 64 -0.003809 0.033425 -0.162659 65 0.008918 -0.057307 0.048327 66 0.015219 0.028795 -0.149525 67 -0.006376 -0.200280 -0.298755 68 -0.008794 0.215401 -0.182446 69 0.010131 -0.211762 -0.283508 70 0.003423 0.223126 -0.177044 71 -0.000186 -0.201947 -0.300494 72 0.008124 0.228339 -0.183784 73 -0.000434 0.021948 -0.009058 74 -0.001555 -0.009771 0.108178 75 0.002358 0.021699 -0.003278 76 0.005252 -0.009451 0.112747 77 0.002537 0.021510 -0.010585 78 0.001230 -0.011194 0.101516 79 0.002027 0.045494 0.104698 80 0.002323 -0.041579 0.042538 81 -0.001000 0.046029 0.101255 82 -0.000491 -0.042047 0.039779 83 0.001679 0.044546 0.109526 84 -0.000323 -0.044457 0.050602 85 0.000835 -0.006085 0.068067 86 0.002102 0.085704 0.024177 87 -0.003152 -0.000630 0.073075 88 -0.004711 0.084479 0.028752 89 0.000202 -0.008175 0.072697 90 -0.000371 0.084276 0.028632 91 0.000589 -0.030534 -0.162228 92 -0.000947 -0.010075 -0.118378 93 0.001548 -0.032194 -0.169080 94 0.002280 -0.011090 -0.118633 95 -0.003071 -0.033619 -0.171686 96 -0.001875 -0.005515 -0.117138 97 0.000489 0.033722 0.163768 98 0.001281 0.008980 0.179936 99 -0.000333 0.034576 0.164464 100 -0.000020 0.009559 0.179802 101 0.000393 0.033449 0.164733 102 0.000384 0.009111 0.180953 103 0.001889 -0.015245 0.041405 104 0.001828 -0.023408 0.017620 105 -0.000907 -0.015101 0.039597 106 -0.000597 -0.022916 0.015518 107 -0.000567 -0.014134 0.040397 108 -0.000095 -0.022253 0.018720 109 -0.000321 -0.172622 -0.168451 110 -0.000105 -0.162759 -0.182897 111 0.000079 -0.171762 -0.168519 112 -0.000180 -0.162186 -0.182236 113 -0.000839 -0.171088 -0.169370 114 -0.000643 -0.162798 -0.182820 115 -0.000157 0.056984 -0.209370 116 -0.000933 0.080492 -0.203594 117 -0.000481 0.056680 -0.208399 118 -0.000759 0.078835 -0.204845 119 0.000330 0.054451 -0.209967 120 -0.000175 0.080068 -0.203276 121 -0.000039 0.070743 -0.342557 122 -0.000131 0.062177 -0.337827 123 -0.000021 0.071700 -0.336962 124 0.000211 0.063078 -0.334506 125 -0.000038 0.070157 -0.350495 126 0.000145 0.060869 -0.349203 127 -0.000016 -0.029353 -0.204990 128 0.000027 -0.030785 -0.207126 129 0.000034 -0.030193 -0.209925 130 -0.000051 -0.031237 -0.209336 131 -0.000004 -0.028239 -0.196690 132 -0.000041 -0.029175 -0.195527 133 -0.007919 0.039149 0.010568 134 0.018340 0.020729 -0.005659 135 -0.000770 0.036419 0.004247 ---------------------------------------- Tot 0.028914 -0.026685 -0.486367 ---------------------------------------- Max 0.838300 Res 0.132510 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.073500 constrained Stress-tensor-Voigt (kbar): -17.70 -16.92 -8.15 -0.00 -0.73 -0.00 (Free)E + p*V (eV/cell) -118144.7156 Target enthalpy (eV/cell) -118191.8927 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.327 0.916 0.020 0.213 0.334 0.215 0.069 0.038 0.094 0.097 0.063 0.088 0.091 0.089 134 2.320 0.908 0.020 0.213 0.327 0.214 0.070 0.038 0.095 0.098 0.064 0.089 0.092 0.091 135 2.345 0.948 0.019 0.212 0.346 0.221 0.066 0.036 0.085 0.092 0.061 0.089 0.085 0.085 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.668 1.812 -0.016 1.771 1.709 1.601 -0.093 -0.078 -0.059 0.005 0.005 0.003 0.003 0.005 2 6.794 1.844 -0.031 1.675 1.907 1.668 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.770 1.854 -0.032 1.614 1.892 1.701 -0.065 -0.138 -0.086 0.005 0.006 0.004 0.007 0.007 4 6.771 1.833 -0.032 1.794 1.699 1.736 -0.115 -0.083 -0.091 0.008 0.008 0.005 0.004 0.006 5 6.762 1.863 -0.034 1.613 1.870 1.703 -0.063 -0.134 -0.085 0.005 0.006 0.005 0.007 0.007 6 6.773 1.832 -0.031 1.794 1.702 1.734 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 7 6.667 1.814 -0.017 1.775 1.701 1.605 -0.095 -0.078 -0.061 0.005 0.005 0.003 0.003 0.005 8 6.795 1.845 -0.031 1.675 1.906 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.671 1.817 -0.019 1.775 1.707 1.608 -0.097 -0.080 -0.062 0.006 0.005 0.003 0.003 0.005 10 6.796 1.845 -0.031 1.676 1.906 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.763 1.863 -0.034 1.615 1.869 1.702 -0.064 -0.134 -0.085 0.005 0.006 0.005 0.007 0.007 12 6.773 1.832 -0.031 1.795 1.703 1.734 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 25 6.799 1.861 -0.044 1.802 1.691 1.760 -0.111 -0.092 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.791 1.860 -0.040 1.743 1.740 1.760 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 27 6.801 1.861 -0.044 1.802 1.699 1.756 -0.111 -0.094 -0.100 0.006 0.007 0.006 0.007 0.006 28 6.792 1.860 -0.041 1.744 1.741 1.760 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.800 1.861 -0.044 1.802 1.693 1.760 -0.111 -0.093 -0.101 0.006 0.007 0.006 0.007 0.006 30 6.791 1.860 -0.040 1.743 1.740 1.761 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.861 -0.040 1.738 1.760 1.735 -0.098 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.822 1.863 -0.047 1.773 1.720 1.790 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.789 1.861 -0.040 1.736 1.764 1.734 -0.097 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.824 1.862 -0.047 1.777 1.719 1.790 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.789 1.861 -0.040 1.736 1.764 1.734 -0.097 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.822 1.862 -0.046 1.776 1.717 1.790 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 49 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.809 1.855 -0.041 1.760 1.753 1.756 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.809 1.855 -0.040 1.760 1.753 1.756 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.828 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.810 1.855 -0.041 1.760 1.753 1.757 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.835 1.856 -0.045 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.835 1.855 -0.044 1.777 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.287 0.461 0.256 1.983 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.238 0.242 0.193 14 11.211 0.367 0.239 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.198 0.239 0.263 15 11.284 0.461 0.245 1.982 1.968 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.240 0.244 0.194 16 11.205 0.364 0.237 1.969 1.984 1.974 1.978 1.973 0.005 0.002 0.008 0.006 0.006 0.200 0.238 0.261 17 11.284 0.457 0.256 1.982 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.237 0.242 0.193 18 11.210 0.367 0.238 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.199 0.239 0.262 19 11.197 0.363 0.225 1.976 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.006 0.238 0.230 0.229 20 11.171 0.356 0.279 1.979 1.978 1.964 1.974 1.976 0.004 0.007 0.008 0.009 0.005 0.189 0.219 0.227 21 11.194 0.363 0.224 1.975 1.980 1.975 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.237 0.230 0.228 22 11.173 0.368 0.271 1.978 1.978 1.963 1.974 1.978 0.003 0.007 0.008 0.008 0.005 0.191 0.216 0.224 23 11.194 0.364 0.223 1.975 1.980 1.975 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.237 0.230 0.228 24 11.172 0.368 0.270 1.978 1.978 1.964 1.974 1.978 0.003 0.007 0.008 0.008 0.005 0.191 0.216 0.224 37 11.174 0.355 0.224 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 38 11.228 0.431 0.187 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.228 39 11.173 0.353 0.226 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 40 11.229 0.432 0.187 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.228 41 11.176 0.361 0.221 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.228 0.228 42 11.230 0.435 0.185 1.977 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.228 43 11.221 0.410 0.202 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.243 44 11.180 0.323 0.249 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 45 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.243 46 11.179 0.320 0.250 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 47 11.218 0.412 0.200 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.227 0.242 48 11.178 0.321 0.250 1.977 1.978 1.972 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.235 0.227 61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 63 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 67 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 11.181 0.348 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.233 71 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 72 11.181 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 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 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 cgvc: Finished line minimization 18. Mean atomic displacement = 0.0043 * Maximum dynamic memory allocated = 349 MB siesta: ============================== Begin CG move = 45 ============================== outcoor: Atomic coordinates (fractional): 0.48396063 0.44197430 0.38815626 2 1 O 0.48430914 0.90988814 0.38056676 2 2 O 0.98426032 0.16642453 0.38064720 2 3 O 0.98503069 0.64760001 0.38208672 2 4 O 0.65118045 0.16301284 0.38235239 2 5 O 0.65099466 0.64657727 0.38223997 2 6 O 0.81877941 0.44534746 0.38876001 2 7 O 0.81805290 0.91094070 0.38061324 2 8 O 0.15046537 0.44324888 0.38811428 2 9 O 0.15073246 0.91109990 0.38064632 2 10 O 0.31769034 0.16280702 0.38233049 2 11 O 0.31716586 0.64622325 0.38205079 2 12 O 0.65071584 0.31040809 0.36540362 3 13 Zn 0.65158662 0.83842350 0.36996270 3 14 Zn 0.98450591 0.31840094 0.36562797 3 15 Zn 0.98442232 0.83822933 0.36977697 3 16 Zn 0.31788525 0.31040861 0.36544367 3 17 Zn 0.31706469 0.83847037 0.36993349 3 18 Zn 0.48444086 0.07798087 0.37015553 3 19 Zn 0.48432789 0.61507806 0.35955437 3 20 Zn 0.15073931 0.07848639 0.36994859 3 21 Zn 0.15073791 0.60665048 0.35960992 3 22 Zn 0.81796417 0.07841703 0.36993830 3 23 Zn 0.81803872 0.60670808 0.35992334 3 24 Zn 0.65102792 0.33493786 0.32508712 2 25 O 0.65075781 0.82707766 0.32587335 2 26 O 0.98429722 0.33590213 0.32489433 2 27 O 0.98441354 0.82700751 0.32581402 2 28 O 0.31779896 0.33490110 0.32507656 2 29 O 0.31794987 0.82703460 0.32592338 2 30 O 0.48441680 0.08414375 0.32456677 2 31 O 0.48443609 0.58330054 0.32049179 2 32 O 0.15137292 0.08321396 0.32435021 2 33 O 0.15120322 0.58280434 0.32031437 2 34 O 0.81732622 0.08324122 0.32434183 2 35 O 0.81746012 0.58280170 0.32061304 2 36 O 0.81752635 0.41215666 0.30870246 3 37 Zn 0.81770505 0.91397303 0.31114213 3 38 Zn 0.15120762 0.41202761 0.30869845 3 39 Zn 0.15105452 0.91392689 0.31115191 3 40 Zn 0.48436428 0.41229432 0.30882817 3 41 Zn 0.48434868 0.91461079 0.31122643 3 42 Zn 0.65102540 0.16159898 0.30907492 3 43 Zn 0.65114145 0.67204015 0.30692719 3 44 Zn 0.31772522 0.16161327 0.30909238 3 45 Zn 0.31775675 0.67204138 0.30693161 3 46 Zn 0.98435842 0.16195869 0.30932935 3 47 Zn 0.98418527 0.67194822 0.30704848 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31785349 0.50989701 0.40235759 1 133 Al 0.64949675 0.50971359 0.40231826 1 134 Al 0.98593274 0.51382051 0.40345001 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.3972 D Electric field for dipole correction = 0.000000 0.000000 0.001492 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.8761 -118191.9184 -118191.9377 0.0046 -3.9606 Dipole moment in unit cell = 0.0000 0.0000 -5.6435 D Electric field for dipole correction = 0.000000 0.000000 0.001560 Ry/Bohr/e siesta: 2 -118191.8791 -118191.8718 -118191.8911 0.0261 -3.9100 Dipole moment in unit cell = 0.0000 0.0000 -5.4652 D Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e siesta: 3 -118191.8750 -118191.9053 -118191.9247 0.0040 -3.9466 Dipole moment in unit cell = 0.0000 0.0000 -5.4410 D Electric field for dipole correction = 0.000000 0.000000 0.001504 Ry/Bohr/e siesta: 4 -118191.8751 -118191.8955 -118191.9149 0.0022 -3.9502 Dipole moment in unit cell = 0.0000 0.0000 -5.4142 D Electric field for dipole correction = 0.000000 0.000000 0.001496 Ry/Bohr/e siesta: 5 -118191.8755 -118191.8832 -118191.9026 0.0013 -3.9541 Dipole moment in unit cell = 0.0000 0.0000 -5.4327 D Electric field for dipole correction = 0.000000 0.000000 0.001502 Ry/Bohr/e siesta: 6 -118191.8752 -118191.8773 -118191.8966 0.0004 -3.9521 Dipole moment in unit cell = 0.0000 0.0000 -5.4345 D Electric field for dipole correction = 0.000000 0.000000 0.001502 Ry/Bohr/e siesta: E_KS(eV) = -118191.8768 siesta: Atomic forces (eV/Ang): 1 -0.001020 0.020279 0.034849 2 0.009442 -0.009367 -0.012784 3 0.001240 -0.017441 -0.003144 4 -0.011091 -0.006469 -0.018137 5 -0.007800 -0.049457 -0.006605 6 0.008128 0.003921 -0.008041 7 0.016143 -0.008423 -0.013037 8 -0.003745 -0.008447 -0.009078 9 -0.010437 -0.003579 -0.011584 10 -0.009166 -0.016395 -0.013548 11 0.007812 -0.039412 -0.008816 12 -0.000056 0.014330 0.007147 13 0.000404 0.067305 -0.025941 14 -0.015204 -0.028255 -0.047615 15 -0.000860 0.043192 -0.014247 16 0.007862 -0.045138 0.037057 17 0.000309 0.074610 -0.039985 18 0.017268 -0.041439 -0.026373 19 -0.009644 -0.013443 -0.017707 20 0.003440 -0.007626 0.005825 21 0.003065 -0.013269 -0.007302 22 0.010853 0.017206 0.003916 23 0.000791 -0.007485 -0.007218 24 -0.006623 0.003171 -0.028952 25 -0.000471 -0.004327 -0.004588 26 0.003197 -0.004146 0.011323 27 0.001732 -0.019198 0.008658 28 -0.004519 0.029887 0.010467 29 -0.005127 -0.006639 0.003368 30 0.000591 -0.004826 -0.008392 31 -0.002287 -0.010591 -0.017254 32 0.000953 -0.002107 0.007258 33 -0.004128 0.012850 -0.020920 34 -0.003431 0.006370 -0.003240 35 0.005961 0.011599 -0.016858 36 0.003963 0.007085 -0.031623 37 0.022397 -0.004638 0.014544 38 -0.002966 0.012359 -0.015327 39 -0.018468 -0.014098 0.002890 40 0.004759 0.017729 -0.023222 41 -0.000808 -0.007990 0.018070 42 0.002277 0.000778 -0.028683 43 0.008832 0.018436 -0.014832 44 0.005844 -0.024365 -0.028652 45 -0.009697 0.016576 -0.011549 46 -0.016365 -0.010018 -0.021566 47 0.002943 -0.018885 -0.001091 48 0.003399 -0.036287 -0.020337 49 -0.016499 -0.002710 0.380832 50 -0.006040 -0.133362 0.822034 51 0.011896 -0.013678 0.370175 52 0.004778 -0.128756 0.827458 53 0.004812 -0.012030 0.442784 54 0.002472 -0.117274 0.850986 55 -0.010260 0.181099 0.727126 56 0.005051 -0.047048 0.071709 57 -0.005454 0.177453 0.677873 58 -0.011388 -0.057946 -0.005427 59 0.008954 0.179050 0.721844 60 0.002985 -0.045359 0.018654 61 0.000698 -0.052310 0.046746 62 -0.002871 0.032394 -0.160815 63 0.003114 -0.052775 0.025679 64 -0.002645 0.037645 -0.163013 65 0.004848 -0.055836 0.047823 66 0.012682 0.032900 -0.148873 67 -0.007054 -0.199541 -0.300681 68 -0.005673 0.214246 -0.181821 69 0.007671 -0.213916 -0.282232 70 0.003412 0.218627 -0.177986 71 0.002957 -0.200008 -0.302604 72 0.005003 0.226311 -0.184442 73 -0.000796 0.021876 -0.008859 74 -0.001850 -0.009949 0.106528 75 0.002260 0.022254 -0.002674 76 0.005055 -0.009970 0.111919 77 0.002999 0.021499 -0.010395 78 0.001736 -0.011707 0.100390 79 0.002032 0.044915 0.105740 80 0.002096 -0.041077 0.042031 81 -0.000533 0.045922 0.100490 82 -0.000479 -0.040947 0.039739 83 0.001197 0.043783 0.109776 84 -0.000067 -0.043734 0.049551 85 0.000789 -0.005715 0.068624 86 0.001889 0.085237 0.025308 87 -0.003336 -0.000773 0.072638 88 -0.004797 0.084309 0.029330 89 0.000429 -0.008103 0.072336 90 -0.000065 0.084133 0.029521 91 0.000010 -0.030024 -0.162151 92 -0.000888 -0.010384 -0.118385 93 0.001903 -0.031574 -0.168538 94 0.002070 -0.011469 -0.118626 95 -0.002848 -0.033000 -0.171631 96 -0.001723 -0.006104 -0.116859 97 0.000535 0.033712 0.163936 98 0.001340 0.009025 0.179709 99 -0.000311 0.034473 0.164442 100 0.000007 0.009642 0.179551 101 0.000351 0.033395 0.164809 102 0.000285 0.009140 0.180631 103 0.001832 -0.015384 0.041221 104 0.001862 -0.023275 0.017528 105 -0.000946 -0.015248 0.039633 106 -0.000616 -0.022725 0.015511 107 -0.000472 -0.014269 0.040282 108 -0.000082 -0.022092 0.018667 109 -0.000286 -0.172659 -0.168406 110 -0.000068 -0.162611 -0.182635 111 0.000008 -0.171780 -0.168422 112 -0.000201 -0.162087 -0.181968 113 -0.000796 -0.171119 -0.169276 114 -0.000654 -0.162717 -0.182496 115 -0.000189 0.057030 -0.209198 116 -0.000958 0.080360 -0.203461 117 -0.000413 0.056738 -0.208304 118 -0.000728 0.078682 -0.204684 119 0.000293 0.054516 -0.209920 120 -0.000180 0.079933 -0.203152 121 -0.000046 0.070708 -0.342538 122 -0.000149 0.062186 -0.337868 123 -0.000031 0.071660 -0.336962 124 0.000219 0.063088 -0.334561 125 -0.000020 0.070101 -0.350486 126 0.000162 0.060881 -0.349248 127 -0.000016 -0.029352 -0.204937 128 0.000026 -0.030772 -0.207082 129 0.000033 -0.030196 -0.209875 130 -0.000051 -0.031227 -0.209290 131 -0.000003 -0.028241 -0.196639 132 -0.000040 -0.029164 -0.195482 133 0.019540 0.012675 -0.007615 134 -0.013590 0.013505 -0.022647 135 -0.006643 0.023462 0.003033 ---------------------------------------- Tot 0.029226 -0.289506 -0.501441 ---------------------------------------- Max 0.850986 Res 0.132128 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.074610 constrained Stress-tensor-Voigt (kbar): -17.74 -17.07 -8.20 0.00 -0.69 -0.00 (Free)E + p*V (eV/cell) -118144.4562 Target enthalpy (eV/cell) -118191.8962 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.327 0.916 0.019 0.212 0.334 0.215 0.069 0.037 0.094 0.097 0.063 0.088 0.091 0.089 134 2.319 0.907 0.020 0.213 0.327 0.214 0.070 0.038 0.095 0.098 0.064 0.089 0.092 0.091 135 2.345 0.948 0.019 0.211 0.347 0.222 0.066 0.036 0.085 0.092 0.061 0.089 0.085 0.085 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.666 1.812 -0.015 1.771 1.708 1.600 -0.093 -0.078 -0.059 0.005 0.005 0.003 0.003 0.005 2 6.794 1.844 -0.031 1.675 1.907 1.668 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.772 1.854 -0.032 1.614 1.893 1.702 -0.065 -0.138 -0.086 0.005 0.006 0.004 0.007 0.007 4 6.772 1.833 -0.032 1.795 1.699 1.736 -0.115 -0.083 -0.091 0.008 0.008 0.005 0.004 0.006 5 6.763 1.863 -0.034 1.613 1.869 1.703 -0.063 -0.134 -0.085 0.005 0.006 0.005 0.007 0.007 6 6.773 1.832 -0.031 1.795 1.703 1.734 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 7 6.667 1.814 -0.017 1.775 1.702 1.606 -0.095 -0.078 -0.061 0.005 0.005 0.003 0.003 0.005 8 6.795 1.845 -0.031 1.676 1.906 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.672 1.817 -0.019 1.775 1.707 1.608 -0.097 -0.080 -0.062 0.006 0.005 0.003 0.003 0.005 10 6.796 1.845 -0.031 1.676 1.905 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.764 1.863 -0.034 1.615 1.869 1.703 -0.063 -0.134 -0.085 0.005 0.006 0.005 0.007 0.007 12 6.774 1.832 -0.031 1.796 1.703 1.734 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 25 6.799 1.861 -0.044 1.802 1.692 1.760 -0.111 -0.092 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.791 1.860 -0.040 1.743 1.740 1.760 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 27 6.800 1.861 -0.044 1.801 1.699 1.756 -0.111 -0.094 -0.100 0.006 0.007 0.006 0.007 0.006 28 6.793 1.859 -0.041 1.744 1.742 1.760 -0.098 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.799 1.861 -0.044 1.802 1.693 1.759 -0.111 -0.093 -0.101 0.006 0.007 0.006 0.007 0.006 30 6.791 1.860 -0.040 1.743 1.740 1.761 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.861 -0.040 1.738 1.760 1.735 -0.098 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.823 1.863 -0.047 1.774 1.721 1.790 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.790 1.861 -0.040 1.736 1.764 1.734 -0.097 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.824 1.862 -0.047 1.777 1.719 1.790 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.790 1.861 -0.040 1.736 1.765 1.735 -0.097 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.822 1.862 -0.046 1.776 1.717 1.790 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 49 6.830 1.854 -0.043 1.778 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.810 1.855 -0.041 1.760 1.753 1.757 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.830 1.854 -0.043 1.778 1.750 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.809 1.855 -0.040 1.760 1.753 1.756 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.829 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.809 1.855 -0.041 1.760 1.753 1.757 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.835 1.856 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.814 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.835 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.288 0.461 0.257 1.983 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.238 0.243 0.193 14 11.211 0.367 0.238 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.199 0.239 0.262 15 11.284 0.460 0.245 1.982 1.968 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.240 0.244 0.194 16 11.207 0.366 0.236 1.969 1.984 1.974 1.978 1.973 0.005 0.002 0.008 0.006 0.006 0.200 0.238 0.261 17 11.285 0.457 0.257 1.983 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.238 0.243 0.194 18 11.210 0.367 0.238 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.198 0.239 0.262 19 11.196 0.362 0.226 1.976 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.006 0.238 0.230 0.229 20 11.171 0.357 0.278 1.979 1.978 1.964 1.974 1.976 0.004 0.007 0.008 0.009 0.005 0.188 0.219 0.227 21 11.193 0.362 0.224 1.975 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.237 0.230 0.228 22 11.172 0.367 0.271 1.978 1.978 1.963 1.974 1.978 0.003 0.007 0.008 0.008 0.005 0.191 0.216 0.224 23 11.193 0.362 0.224 1.975 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.237 0.230 0.228 24 11.172 0.368 0.270 1.978 1.978 1.963 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.191 0.216 0.224 37 11.174 0.355 0.225 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 38 11.228 0.430 0.188 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.227 0.228 39 11.173 0.353 0.225 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 40 11.228 0.431 0.187 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.227 0.228 41 11.175 0.360 0.222 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.228 0.228 42 11.231 0.435 0.185 1.977 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.227 0.228 43 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.242 44 11.180 0.322 0.249 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 45 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.222 0.229 0.242 46 11.178 0.320 0.251 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 47 11.219 0.412 0.200 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.227 0.242 48 11.177 0.319 0.250 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 67 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 71 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 72 11.181 0.349 0.227 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 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 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 350 MB siesta: ============================== Begin CG move = 46 ============================== outcoor: Atomic coordinates (fractional): 0.48396863 0.44194706 0.38813787 2 1 O 0.48433008 0.90975944 0.38056779 2 2 O 0.98426749 0.16647146 0.38066200 2 3 O 0.98505590 0.64765070 0.38210420 2 4 O 0.65115263 0.16295193 0.38236661 2 5 O 0.65096948 0.64659918 0.38226235 2 6 O 0.81876540 0.44534511 0.38876244 2 7 O 0.81804567 0.91090035 0.38060568 2 8 O 0.15046420 0.44326018 0.38811393 2 9 O 0.15071558 0.91106191 0.38063996 2 10 O 0.31771153 0.16278263 0.38234453 2 11 O 0.31716160 0.64623409 0.38207029 2 12 O 0.65067859 0.31045161 0.36541519 3 13 Zn 0.65158929 0.83835818 0.36994512 3 14 Zn 0.98451105 0.31844174 0.36561836 3 15 Zn 0.98443519 0.83817808 0.36978760 3 16 Zn 0.31793194 0.31046544 0.36544343 3 17 Zn 0.31705440 0.83840239 0.36993009 3 18 Zn 0.48442489 0.07790744 0.37018500 3 19 Zn 0.48433032 0.61509701 0.35956577 3 20 Zn 0.15075804 0.07847292 0.36995752 3 21 Zn 0.15074609 0.60663986 0.35961203 3 22 Zn 0.81795950 0.07839975 0.36994706 3 23 Zn 0.81802528 0.60669754 0.35994617 3 24 Zn 0.65103486 0.33492815 0.32510459 2 25 O 0.65075207 0.82707618 0.32585471 2 26 O 0.98430934 0.33588383 0.32488985 2 27 O 0.98441565 0.82698266 0.32584150 2 28 O 0.31778848 0.33487661 0.32509150 2 29 O 0.31795655 0.82701861 0.32591491 2 30 O 0.48440730 0.08415945 0.32457361 2 31 O 0.48443625 0.58329260 0.32050553 2 32 O 0.15136820 0.08320745 0.32434728 2 33 O 0.15118823 0.58276269 0.32031316 2 34 O 0.81734179 0.08322972 0.32433915 2 35 O 0.81747468 0.58277333 0.32063203 2 36 O 0.81754309 0.41214613 0.30870699 3 37 Zn 0.81772162 0.91394619 0.31114399 3 38 Zn 0.15119950 0.41199615 0.30870663 3 39 Zn 0.15104780 0.91390370 0.31115669 3 40 Zn 0.48435544 0.41227130 0.30884363 3 41 Zn 0.48433824 0.91463563 0.31120967 3 42 Zn 0.65103256 0.16162188 0.30908300 3 43 Zn 0.65117098 0.67198774 0.30692276 3 44 Zn 0.31771550 0.16162997 0.30909922 3 45 Zn 0.31774053 0.67202672 0.30692897 3 46 Zn 0.98436098 0.16193116 0.30931463 3 47 Zn 0.98416998 0.67188510 0.30704568 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31791342 0.50983589 0.40235219 1 133 Al 0.64941913 0.50969424 0.40232337 1 134 Al 0.98592225 0.51379353 0.40344859 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.4411 D Electric field for dipole correction = 0.000000 0.000000 0.001504 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.8753 -118191.8677 -118191.8871 0.0066 -3.9513 Dipole moment in unit cell = 0.0000 0.0000 -5.3835 D Electric field for dipole correction = 0.000000 0.000000 0.001488 Ry/Bohr/e siesta: 2 -118191.8760 -118191.8755 -118191.8949 0.0083 -3.9610 Dipole moment in unit cell = 0.0000 0.0000 -5.4205 D Electric field for dipole correction = 0.000000 0.000000 0.001498 Ry/Bohr/e siesta: 3 -118191.8755 -118191.8708 -118191.8902 0.0041 -3.9548 Dipole moment in unit cell = 0.0000 0.0000 -5.4324 D Electric field for dipole correction = 0.000000 0.000000 0.001502 Ry/Bohr/e siesta: 4 -118191.8753 -118191.8741 -118191.8935 0.0010 -3.9529 Dipole moment in unit cell = 0.0000 0.0000 -5.4335 D Electric field for dipole correction = 0.000000 0.000000 0.001502 Ry/Bohr/e siesta: 5 -118191.8753 -118191.8742 -118191.8936 0.0009 -3.9528 Dipole moment in unit cell = 0.0000 0.0000 -5.4341 D Electric field for dipole correction = 0.000000 0.000000 0.001502 Ry/Bohr/e siesta: 6 -118191.8752 -118191.8751 -118191.8945 0.0002 -3.9527 Dipole moment in unit cell = 0.0000 0.0000 -5.4337 D Electric field for dipole correction = 0.000000 0.000000 0.001502 Ry/Bohr/e siesta: E_KS(eV) = -118191.8751 siesta: Atomic forces (eV/Ang): 1 -0.001011 0.016764 0.031166 2 0.006195 -0.005679 -0.012534 3 0.000887 -0.016198 -0.009603 4 -0.011804 -0.013347 -0.019853 5 -0.006063 -0.034272 -0.016291 6 0.007597 0.002187 -0.012926 7 0.013295 -0.007567 -0.013956 8 -0.006840 -0.007420 -0.009700 9 -0.009779 -0.003911 -0.012273 10 -0.000949 -0.013281 -0.013005 11 0.005761 -0.023955 -0.019030 12 0.000197 0.010558 0.003111 13 0.004216 0.044212 -0.017893 14 -0.008645 -0.014255 -0.041501 15 -0.001107 0.027945 -0.007508 16 0.002037 -0.038773 0.033606 17 -0.005090 0.046065 -0.025052 18 0.014439 -0.029491 -0.025132 19 -0.007799 -0.008146 -0.025486 20 0.002331 -0.007236 0.002789 21 -0.001305 -0.006503 -0.009582 22 0.010624 0.019478 0.004058 23 0.003476 -0.004227 -0.008470 24 -0.007764 0.009807 -0.033846 25 -0.000092 -0.001841 -0.007429 26 0.001330 -0.005767 0.011694 27 0.000000 -0.019872 0.008288 28 -0.003656 0.023372 -0.000599 29 -0.004129 -0.003587 -0.001100 30 0.001271 -0.003888 -0.007833 31 -0.001035 -0.011284 -0.019615 32 0.000842 -0.002654 0.005802 33 -0.004263 0.012968 -0.020132 34 -0.002582 0.007056 0.000003 35 0.004748 0.012145 -0.016832 36 0.004071 0.006457 -0.029573 37 0.018198 -0.003666 0.015064 38 -0.001454 0.012855 -0.013893 39 -0.008061 -0.007257 -0.003665 40 0.002637 0.017016 -0.023058 41 0.001360 -0.003821 0.014893 42 0.000795 0.001001 -0.019962 43 0.007150 0.012768 -0.014714 44 0.001739 -0.012071 -0.019750 45 -0.007581 0.011410 -0.013282 46 -0.008860 -0.013508 -0.015197 47 0.002121 -0.017545 0.007031 48 0.001692 -0.019461 -0.013896 49 -0.016074 -0.002919 0.382773 50 -0.006386 -0.133706 0.821962 51 0.011515 -0.013884 0.372797 52 0.004999 -0.129032 0.827724 53 0.004776 -0.012052 0.447338 54 0.002554 -0.117965 0.850222 55 -0.009662 0.181473 0.727932 56 0.004859 -0.046800 0.070880 57 -0.005480 0.177876 0.676564 58 -0.011317 -0.058979 -0.005712 59 0.008414 0.179412 0.722495 60 0.003082 -0.045266 0.018435 61 0.000060 -0.052658 0.046562 62 -0.003220 0.031918 -0.161479 63 0.003037 -0.051824 0.025771 64 -0.002846 0.036794 -0.162865 65 0.005564 -0.056132 0.047599 66 0.013222 0.031943 -0.149197 67 -0.007050 -0.199710 -0.299906 68 -0.006327 0.214511 -0.182455 69 0.008234 -0.213508 -0.282726 70 0.003365 0.219546 -0.177382 71 0.002397 -0.200319 -0.301756 72 0.005716 0.226716 -0.185052 73 -0.000684 0.021926 -0.008696 74 -0.001839 -0.009943 0.107223 75 0.002252 0.022361 -0.002574 76 0.005117 -0.010113 0.112428 77 0.002882 0.021547 -0.010217 78 0.001644 -0.011623 0.100948 79 0.002146 0.045088 0.105921 80 0.002022 -0.041234 0.042319 81 -0.000676 0.045997 0.100874 82 -0.000496 -0.041267 0.040090 83 0.001236 0.044038 0.110174 84 0.000012 -0.043990 0.049950 85 0.000800 -0.005793 0.068411 86 0.001932 0.085348 0.024818 87 -0.003304 -0.000816 0.072506 88 -0.004751 0.084357 0.029027 89 0.000386 -0.008185 0.072171 90 -0.000159 0.084193 0.029134 91 0.000098 -0.030112 -0.162373 92 -0.000902 -0.010301 -0.118556 93 0.001866 -0.031691 -0.168869 94 0.002101 -0.011365 -0.118781 95 -0.002891 -0.033109 -0.171932 96 -0.001739 -0.005980 -0.116969 97 0.000511 0.033759 0.163962 98 0.001288 0.009025 0.179818 99 -0.000307 0.034519 0.164522 100 -0.000008 0.009645 0.179654 101 0.000347 0.033451 0.164849 102 0.000332 0.009142 0.180748 103 0.001837 -0.015380 0.041330 104 0.001861 -0.023333 0.017598 105 -0.000930 -0.015237 0.039696 106 -0.000621 -0.022799 0.015553 107 -0.000508 -0.014257 0.040369 108 -0.000092 -0.022157 0.018728 109 -0.000294 -0.172668 -0.168504 110 -0.000072 -0.162635 -0.182791 111 0.000018 -0.171801 -0.168552 112 -0.000194 -0.162112 -0.182131 113 -0.000802 -0.171136 -0.169405 114 -0.000652 -0.162741 -0.182681 115 -0.000182 0.057037 -0.209325 116 -0.000954 0.080399 -0.203567 117 -0.000421 0.056741 -0.208408 118 -0.000732 0.078726 -0.204788 119 0.000293 0.054518 -0.210018 120 -0.000180 0.079974 -0.203253 121 -0.000047 0.070742 -0.342388 122 -0.000146 0.062222 -0.337707 123 -0.000023 0.071693 -0.336806 124 0.000218 0.063109 -0.334391 125 -0.000026 0.070138 -0.350336 126 0.000163 0.060918 -0.349089 127 -0.000016 -0.029378 -0.205126 128 0.000025 -0.030795 -0.207271 129 0.000033 -0.030221 -0.210063 130 -0.000051 -0.031251 -0.209478 131 -0.000003 -0.028267 -0.196827 132 -0.000039 -0.029188 -0.195670 133 0.012851 0.018672 -0.002635 134 -0.006709 0.014969 -0.018301 135 -0.004432 0.026190 0.003525 ---------------------------------------- Tot 0.030959 -0.241416 -0.498268 ---------------------------------------- Max 0.850222 Res 0.132047 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.046065 constrained Stress-tensor-Voigt (kbar): -17.73 -17.04 -8.19 0.00 -0.70 -0.00 (Free)E + p*V (eV/cell) -118144.5126 Target enthalpy (eV/cell) -118191.8945 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.327 0.916 0.020 0.212 0.334 0.215 0.069 0.037 0.094 0.097 0.063 0.088 0.091 0.089 134 2.319 0.907 0.020 0.213 0.327 0.214 0.070 0.038 0.095 0.098 0.064 0.089 0.092 0.091 135 2.345 0.948 0.019 0.211 0.346 0.222 0.066 0.036 0.085 0.092 0.061 0.089 0.085 0.085 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.666 1.812 -0.016 1.771 1.708 1.600 -0.093 -0.078 -0.059 0.005 0.005 0.003 0.003 0.005 2 6.794 1.844 -0.031 1.675 1.907 1.668 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.771 1.854 -0.032 1.614 1.893 1.702 -0.065 -0.138 -0.086 0.005 0.006 0.004 0.007 0.007 4 6.772 1.833 -0.032 1.795 1.699 1.736 -0.115 -0.083 -0.091 0.008 0.008 0.005 0.004 0.006 5 6.763 1.863 -0.034 1.613 1.869 1.703 -0.063 -0.134 -0.085 0.005 0.006 0.005 0.007 0.007 6 6.773 1.832 -0.031 1.795 1.703 1.734 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 7 6.667 1.814 -0.017 1.775 1.702 1.605 -0.095 -0.078 -0.061 0.005 0.005 0.003 0.003 0.005 8 6.795 1.845 -0.031 1.675 1.906 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.672 1.817 -0.019 1.775 1.707 1.608 -0.097 -0.080 -0.062 0.006 0.005 0.003 0.003 0.005 10 6.796 1.845 -0.031 1.676 1.905 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.764 1.863 -0.034 1.615 1.869 1.703 -0.063 -0.134 -0.085 0.005 0.006 0.005 0.007 0.007 12 6.774 1.832 -0.031 1.795 1.703 1.734 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 25 6.799 1.861 -0.044 1.802 1.692 1.760 -0.111 -0.092 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.791 1.860 -0.040 1.743 1.740 1.760 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 27 6.800 1.861 -0.044 1.801 1.698 1.756 -0.111 -0.094 -0.100 0.006 0.007 0.006 0.007 0.006 28 6.793 1.860 -0.041 1.744 1.742 1.760 -0.098 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.799 1.861 -0.044 1.802 1.693 1.759 -0.111 -0.093 -0.101 0.006 0.007 0.006 0.007 0.006 30 6.791 1.860 -0.040 1.743 1.740 1.761 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.861 -0.040 1.738 1.760 1.735 -0.098 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.823 1.863 -0.047 1.774 1.721 1.790 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.789 1.861 -0.040 1.736 1.764 1.734 -0.097 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.824 1.862 -0.047 1.777 1.719 1.790 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.790 1.861 -0.040 1.736 1.764 1.735 -0.097 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.822 1.862 -0.046 1.776 1.717 1.790 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 49 6.830 1.854 -0.043 1.778 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.810 1.855 -0.041 1.760 1.753 1.757 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.830 1.854 -0.043 1.778 1.750 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.809 1.855 -0.040 1.760 1.753 1.756 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.829 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.809 1.855 -0.040 1.760 1.753 1.757 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.835 1.856 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.814 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.835 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.288 0.461 0.257 1.983 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.238 0.243 0.193 14 11.211 0.367 0.238 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.199 0.239 0.263 15 11.284 0.460 0.245 1.982 1.968 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.240 0.244 0.194 16 11.207 0.366 0.236 1.969 1.984 1.974 1.978 1.973 0.005 0.002 0.008 0.006 0.006 0.200 0.238 0.261 17 11.284 0.457 0.257 1.982 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.237 0.243 0.194 18 11.210 0.367 0.238 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.198 0.239 0.262 19 11.196 0.362 0.226 1.976 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.006 0.238 0.230 0.229 20 11.171 0.357 0.278 1.979 1.978 1.964 1.974 1.976 0.004 0.007 0.008 0.009 0.005 0.188 0.219 0.227 21 11.193 0.362 0.224 1.975 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.237 0.230 0.228 22 11.173 0.368 0.271 1.978 1.978 1.963 1.974 1.978 0.003 0.007 0.008 0.008 0.005 0.191 0.216 0.224 23 11.193 0.362 0.224 1.975 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.237 0.230 0.228 24 11.172 0.368 0.270 1.978 1.978 1.963 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.191 0.216 0.224 37 11.174 0.355 0.225 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 38 11.228 0.430 0.188 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.228 39 11.173 0.353 0.225 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 40 11.228 0.431 0.187 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.227 0.228 41 11.175 0.360 0.222 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.228 0.228 42 11.230 0.435 0.185 1.977 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.228 43 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.242 44 11.180 0.323 0.249 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 45 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.222 0.229 0.242 46 11.178 0.320 0.251 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 47 11.218 0.412 0.200 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.221 0.227 0.242 48 11.177 0.320 0.250 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 63 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 67 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 71 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 72 11.181 0.349 0.227 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 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 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 cgvc: Finished line minimization 19. Mean atomic displacement = 0.0034 * Maximum dynamic memory allocated = 351 MB siesta: ============================== Begin CG move = 47 ============================== outcoor: Atomic coordinates (fractional): 0.48393921 0.44214508 0.38824057 2 1 O 0.48433111 0.91004592 0.38054282 2 2 O 0.98425694 0.16622731 0.38060696 2 3 O 0.98488705 0.64741869 0.38202399 2 4 O 0.65117041 0.16284600 0.38230111 2 5 O 0.65110110 0.64655975 0.38218193 2 6 O 0.81891869 0.44529328 0.38873134 2 7 O 0.81800381 0.91094705 0.38060775 2 8 O 0.15038086 0.44320130 0.38809295 2 9 O 0.15075046 0.91105774 0.38063307 2 10 O 0.31770807 0.16266199 0.38227460 2 11 O 0.31717426 0.64628705 0.38202586 2 12 O 0.65081129 0.31067811 0.36535363 3 13 Zn 0.65150612 0.83841663 0.36991619 3 14 Zn 0.98448812 0.31855085 0.36562962 3 15 Zn 0.98442018 0.83801296 0.36982025 3 16 Zn 0.31776732 0.31067200 0.36539939 3 17 Zn 0.31720827 0.83835115 0.36989401 3 18 Zn 0.48439696 0.07803338 0.37006403 3 19 Zn 0.48434467 0.61499312 0.35954151 3 20 Zn 0.15069851 0.07845771 0.36991756 3 21 Zn 0.15081892 0.60681602 0.35961387 3 22 Zn 0.81800217 0.07841172 0.36990952 3 23 Zn 0.81799117 0.60679954 0.35982731 3 24 Zn 0.65101627 0.33493896 0.32504655 2 25 O 0.65077852 0.82703588 0.32592333 2 26 O 0.98427828 0.33577879 0.32491610 2 27 O 0.98437796 0.82722506 0.32576997 2 28 O 0.31777889 0.33491196 0.32505125 2 29 O 0.31795065 0.82702988 0.32592267 2 30 O 0.48442252 0.08403293 0.32452111 2 31 O 0.48444326 0.58329266 0.32048065 2 32 O 0.15134266 0.08332329 0.32431890 2 33 O 0.15120384 0.58292341 0.32031626 2 34 O 0.81734380 0.08335207 0.32431601 2 35 O 0.81747330 0.58289542 0.32053062 2 36 O 0.81766084 0.41214509 0.30872225 3 37 Zn 0.81766630 0.91411327 0.31111444 3 38 Zn 0.15114915 0.41202131 0.30867912 3 39 Zn 0.15108831 0.91409324 0.31110332 3 40 Zn 0.48439009 0.41230108 0.30883055 3 41 Zn 0.48437203 0.91457961 0.31121703 3 42 Zn 0.65107735 0.16166080 0.30903605 3 43 Zn 0.65111063 0.67202978 0.30689892 3 44 Zn 0.31767349 0.16167442 0.30905800 3 45 Zn 0.31770387 0.67196100 0.30690865 3 46 Zn 0.98437315 0.16186756 0.30936490 3 47 Zn 0.98422412 0.67189809 0.30702808 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31787326 0.51013533 0.40236133 1 133 Al 0.64955887 0.50985829 0.40227763 1 134 Al 0.98591001 0.51406295 0.40345851 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.4271 D Electric field for dipole correction = 0.000000 0.000000 0.001500 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.8769 -118191.9132 -118191.9326 0.0062 -3.9589 Dipole moment in unit cell = 0.0000 0.0000 -5.5260 D Electric field for dipole correction = 0.000000 0.000000 0.001527 Ry/Bohr/e siesta: 2 -118191.8792 -118191.8746 -118191.8940 0.0279 -3.9331 Dipole moment in unit cell = 0.0000 0.0000 -5.4533 D Electric field for dipole correction = 0.000000 0.000000 0.001507 Ry/Bohr/e siesta: 3 -118191.8763 -118191.9027 -118191.9221 0.0037 -3.9521 Dipole moment in unit cell = 0.0000 0.0000 -5.4436 D Electric field for dipole correction = 0.000000 0.000000 0.001505 Ry/Bohr/e siesta: 4 -118191.8763 -118191.8941 -118191.9135 0.0011 -3.9534 Dipole moment in unit cell = 0.0000 0.0000 -5.4380 D Electric field for dipole correction = 0.000000 0.000000 0.001503 Ry/Bohr/e siesta: 5 -118191.8764 -118191.8844 -118191.9038 0.0008 -3.9538 Dipole moment in unit cell = 0.0000 0.0000 -5.4434 D Electric field for dipole correction = 0.000000 0.000000 0.001505 Ry/Bohr/e siesta: 6 -118191.8764 -118191.8780 -118191.8973 0.0004 -3.9547 Dipole moment in unit cell = 0.0000 0.0000 -5.4442 D Electric field for dipole correction = 0.000000 0.000000 0.001505 Ry/Bohr/e siesta: E_KS(eV) = -118191.8777 siesta: Atomic forces (eV/Ang): 1 -0.001030 0.017807 0.020471 2 0.003766 -0.026935 -0.011024 3 0.003963 0.032959 -0.012153 4 -0.005889 0.024227 -0.021231 5 -0.011313 0.029092 -0.035130 6 0.000364 0.009303 -0.005606 7 0.001173 -0.001901 -0.012239 8 0.002290 -0.023761 -0.015275 9 0.003841 0.010531 -0.007964 10 0.004091 -0.032540 -0.021392 11 0.003550 0.030754 -0.031723 12 0.006183 0.018511 0.011705 13 -0.004249 -0.045832 0.041455 14 0.002539 -0.011391 -0.017747 15 0.002152 -0.011463 0.022095 16 0.003830 0.014089 0.010753 17 0.004669 -0.027686 0.020538 18 -0.016282 0.005373 -0.002354 19 0.002429 -0.012983 0.003948 20 0.000980 0.005214 0.002316 21 0.013511 -0.021327 0.003055 22 -0.000807 -0.010150 -0.009776 23 -0.009245 -0.017128 0.002853 24 -0.002104 -0.008546 -0.010502 25 0.004335 -0.000528 -0.004758 26 0.004557 -0.010901 -0.024629 27 0.012089 -0.002460 -0.006393 28 0.000278 0.005473 0.016655 29 -0.005382 -0.000600 -0.005212 30 -0.003315 -0.011873 -0.025017 31 -0.002558 0.008002 -0.027284 32 -0.000099 -0.003136 0.008034 33 0.013283 0.006826 -0.015103 34 -0.006861 -0.015469 -0.003112 35 -0.009256 0.005906 -0.013614 36 0.001046 -0.006352 -0.027954 37 -0.001229 -0.003561 0.002705 38 -0.003738 -0.010085 -0.002318 39 -0.017239 -0.006190 0.011214 40 -0.000314 -0.009502 -0.000493 41 -0.007087 -0.006178 0.008426 42 -0.000609 -0.012039 -0.022169 43 -0.003687 0.001341 0.002308 44 0.007659 -0.003379 -0.008816 45 0.003425 0.002022 0.003562 46 -0.002807 0.017601 0.001801 47 -0.001264 0.002561 -0.028619 48 0.005514 0.004822 -0.004861 49 -0.015311 -0.003510 0.384560 50 -0.009538 -0.132763 0.815566 51 0.011853 -0.012120 0.366159 52 0.007513 -0.127633 0.817079 53 0.003569 -0.011684 0.439906 54 0.003341 -0.119726 0.848843 55 -0.011080 0.181763 0.717413 56 0.002874 -0.044857 0.060008 57 -0.004772 0.177448 0.680076 58 -0.009345 -0.059134 -0.019616 59 0.009107 0.180582 0.713187 60 0.003223 -0.045617 0.008558 61 0.004508 -0.050218 0.046345 62 -0.001821 0.029989 -0.159949 63 0.003399 -0.053516 0.025279 64 -0.002399 0.035920 -0.164602 65 0.000759 -0.053331 0.046870 66 0.011252 0.033995 -0.151584 67 -0.005275 -0.199213 -0.301946 68 -0.004767 0.214768 -0.183252 69 0.004313 -0.217811 -0.282043 70 0.002734 0.217655 -0.177033 71 0.004728 -0.198036 -0.302020 72 0.004838 0.227238 -0.186916 73 -0.001432 0.021551 -0.009460 74 -0.002064 -0.009567 0.106618 75 0.002161 0.022380 -0.002133 76 0.004876 -0.009829 0.112529 77 0.003722 0.021145 -0.010834 78 0.002112 -0.011840 0.101144 79 0.001920 0.045127 0.106506 80 0.001971 -0.041440 0.042662 81 -0.000050 0.046569 0.099703 82 -0.000332 -0.041111 0.040379 83 0.000843 0.043825 0.109716 84 -0.000105 -0.044062 0.049836 85 0.000679 -0.005595 0.069510 86 0.001676 0.085184 0.025153 87 -0.003624 -0.001011 0.072340 88 -0.004763 0.084327 0.028832 89 0.000825 -0.008103 0.072142 90 0.000111 0.084168 0.029116 91 -0.000492 -0.030341 -0.162524 92 -0.000973 -0.009972 -0.118594 93 0.002124 -0.031819 -0.168366 94 0.002015 -0.011047 -0.118705 95 -0.002568 -0.033162 -0.171847 96 -0.001581 -0.006040 -0.116972 97 0.000599 0.033783 0.164034 98 0.001337 0.009028 0.179918 99 -0.000280 0.034467 0.164337 100 0.000071 0.009667 0.179731 101 0.000248 0.033419 0.164807 102 0.000226 0.009134 0.180722 103 0.001790 -0.015318 0.041197 104 0.001866 -0.023382 0.017532 105 -0.001000 -0.015201 0.039771 106 -0.000667 -0.022797 0.015645 107 -0.000395 -0.014174 0.040340 108 -0.000051 -0.022219 0.018741 109 -0.000250 -0.172612 -0.168471 110 -0.000029 -0.162623 -0.182758 111 -0.000077 -0.171742 -0.168433 112 -0.000231 -0.162140 -0.182110 113 -0.000755 -0.171089 -0.169260 114 -0.000667 -0.162789 -0.182590 115 -0.000221 0.056987 -0.209185 116 -0.000988 0.080411 -0.203536 117 -0.000347 0.056717 -0.208345 118 -0.000682 0.078709 -0.204734 119 0.000261 0.054500 -0.210018 120 -0.000201 0.079976 -0.203247 121 -0.000063 0.070733 -0.342453 122 -0.000164 0.062204 -0.337759 123 -0.000029 0.071679 -0.336887 124 0.000214 0.063092 -0.334453 125 -0.000005 0.070127 -0.350404 126 0.000167 0.060893 -0.349142 127 -0.000017 -0.029363 -0.205039 128 0.000024 -0.030783 -0.207182 129 0.000032 -0.030210 -0.209978 130 -0.000050 -0.031243 -0.209389 131 -0.000001 -0.028254 -0.196740 132 -0.000040 -0.029179 -0.195581 133 -0.006053 -0.007794 0.000662 134 0.009020 -0.002942 -0.012610 135 -0.005597 -0.006526 0.005201 ---------------------------------------- Tot 0.012905 -0.348812 -0.380602 ---------------------------------------- Max 0.848843 Res 0.131404 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.045832 constrained Stress-tensor-Voigt (kbar): -17.76 -17.01 -8.27 0.01 -0.70 -0.01 (Free)E + p*V (eV/cell) -118144.4223 Target enthalpy (eV/cell) -118191.8971 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.326 0.916 0.020 0.212 0.334 0.215 0.069 0.037 0.094 0.097 0.063 0.088 0.091 0.089 134 2.318 0.906 0.020 0.213 0.326 0.214 0.070 0.038 0.095 0.099 0.064 0.089 0.092 0.091 135 2.344 0.948 0.019 0.211 0.347 0.222 0.065 0.036 0.085 0.091 0.061 0.088 0.085 0.084 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.666 1.811 -0.015 1.771 1.707 1.600 -0.093 -0.077 -0.059 0.005 0.005 0.003 0.003 0.005 2 6.794 1.844 -0.031 1.675 1.906 1.668 -0.083 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.772 1.854 -0.032 1.615 1.893 1.702 -0.065 -0.138 -0.086 0.005 0.006 0.004 0.007 0.007 4 6.774 1.833 -0.032 1.796 1.700 1.736 -0.115 -0.084 -0.092 0.008 0.008 0.005 0.004 0.006 5 6.762 1.863 -0.034 1.613 1.869 1.703 -0.063 -0.134 -0.085 0.005 0.006 0.005 0.007 0.007 6 6.774 1.832 -0.031 1.795 1.703 1.734 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 7 6.667 1.814 -0.017 1.775 1.701 1.605 -0.095 -0.078 -0.061 0.005 0.005 0.003 0.003 0.005 8 6.795 1.845 -0.031 1.675 1.906 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.671 1.817 -0.019 1.774 1.707 1.607 -0.097 -0.080 -0.062 0.006 0.005 0.003 0.003 0.005 10 6.795 1.845 -0.031 1.675 1.905 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.764 1.863 -0.034 1.615 1.869 1.702 -0.064 -0.134 -0.085 0.005 0.006 0.005 0.007 0.007 12 6.775 1.832 -0.031 1.796 1.704 1.734 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 25 6.799 1.861 -0.044 1.802 1.692 1.760 -0.111 -0.093 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.791 1.860 -0.040 1.743 1.739 1.761 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 27 6.800 1.861 -0.044 1.801 1.699 1.756 -0.111 -0.094 -0.100 0.006 0.007 0.006 0.007 0.006 28 6.792 1.860 -0.041 1.743 1.742 1.760 -0.098 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.800 1.861 -0.044 1.802 1.693 1.759 -0.111 -0.093 -0.101 0.006 0.007 0.006 0.007 0.006 30 6.791 1.860 -0.040 1.743 1.739 1.761 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.789 1.861 -0.040 1.738 1.761 1.736 -0.098 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.823 1.863 -0.047 1.774 1.721 1.790 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.790 1.861 -0.040 1.737 1.765 1.734 -0.097 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.824 1.862 -0.047 1.777 1.720 1.790 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.790 1.861 -0.040 1.737 1.765 1.735 -0.097 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.823 1.862 -0.047 1.776 1.718 1.790 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 49 6.830 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.810 1.855 -0.041 1.760 1.753 1.757 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.830 1.854 -0.043 1.778 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.810 1.855 -0.041 1.760 1.753 1.757 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.829 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.809 1.855 -0.040 1.760 1.753 1.757 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.836 1.856 -0.045 1.776 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.814 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.835 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.289 0.463 0.256 1.983 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.238 0.242 0.193 14 11.210 0.367 0.239 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.198 0.239 0.263 15 11.283 0.460 0.245 1.982 1.968 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.240 0.243 0.194 16 11.208 0.368 0.235 1.969 1.984 1.974 1.978 1.973 0.005 0.002 0.008 0.006 0.006 0.200 0.238 0.261 17 11.285 0.459 0.256 1.983 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.238 0.242 0.193 18 11.210 0.367 0.238 1.968 1.984 1.974 1.978 1.973 0.005 0.002 0.008 0.007 0.006 0.198 0.239 0.263 19 11.196 0.361 0.226 1.976 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.006 0.238 0.230 0.229 20 11.171 0.357 0.278 1.979 1.978 1.964 1.974 1.976 0.004 0.007 0.008 0.009 0.005 0.188 0.219 0.227 21 11.193 0.361 0.224 1.975 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.237 0.230 0.228 22 11.172 0.367 0.272 1.978 1.978 1.963 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.191 0.216 0.224 23 11.192 0.361 0.224 1.975 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.237 0.230 0.228 24 11.172 0.368 0.270 1.978 1.978 1.963 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.191 0.216 0.224 37 11.174 0.354 0.225 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 38 11.228 0.431 0.188 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.227 0.228 39 11.174 0.354 0.225 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 40 11.228 0.431 0.188 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.227 0.228 41 11.175 0.359 0.222 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.228 0.228 42 11.231 0.435 0.186 1.977 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.228 43 11.220 0.408 0.203 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.242 44 11.179 0.322 0.250 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 45 11.220 0.409 0.203 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.242 46 11.178 0.319 0.251 1.977 1.978 1.972 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 47 11.218 0.411 0.200 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.221 0.227 0.242 48 11.177 0.319 0.251 1.977 1.978 1.972 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 67 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 11.181 0.348 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.181 0.348 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 71 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 72 11.181 0.349 0.227 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 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 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 352 MB siesta: ============================== Begin CG move = 48 ============================== outcoor: Atomic coordinates (fractional): 0.48394200 0.44212628 0.38823082 2 1 O 0.48433101 0.91001872 0.38054519 2 2 O 0.98425794 0.16625048 0.38061218 2 3 O 0.98490308 0.64744072 0.38203161 2 4 O 0.65116872 0.16285606 0.38230733 2 5 O 0.65108861 0.64656349 0.38218957 2 6 O 0.81890414 0.44529820 0.38873429 2 7 O 0.81800778 0.91094261 0.38060756 2 8 O 0.15038877 0.44320689 0.38809494 2 9 O 0.15074715 0.91105814 0.38063373 2 10 O 0.31770840 0.16267344 0.38228124 2 11 O 0.31717306 0.64628202 0.38203008 2 12 O 0.65079869 0.31065661 0.36535947 3 13 Zn 0.65151401 0.83841108 0.36991894 3 14 Zn 0.98449029 0.31854049 0.36562855 3 15 Zn 0.98442161 0.83802863 0.36981715 3 16 Zn 0.31778295 0.31065239 0.36540357 3 17 Zn 0.31719367 0.83835601 0.36989743 3 18 Zn 0.48439961 0.07802143 0.37007551 3 19 Zn 0.48434331 0.61500298 0.35954381 3 20 Zn 0.15070416 0.07845916 0.36992135 3 21 Zn 0.15081200 0.60679930 0.35961370 3 22 Zn 0.81799812 0.07841058 0.36991308 3 23 Zn 0.81799441 0.60678986 0.35983860 3 24 Zn 0.65101804 0.33493793 0.32505206 2 25 O 0.65077601 0.82703971 0.32591682 2 26 O 0.98428123 0.33578876 0.32491361 2 27 O 0.98438154 0.82720205 0.32577676 2 28 O 0.31777980 0.33490860 0.32505507 2 29 O 0.31795121 0.82702881 0.32592194 2 30 O 0.48442107 0.08404494 0.32452610 2 31 O 0.48444260 0.58329265 0.32048302 2 32 O 0.15134508 0.08331229 0.32432159 2 33 O 0.15120236 0.58290815 0.32031597 2 34 O 0.81734361 0.08334046 0.32431820 2 35 O 0.81747343 0.58288383 0.32054025 2 36 O 0.81764966 0.41214519 0.30872080 3 37 Zn 0.81767155 0.91409741 0.31111724 3 38 Zn 0.15115393 0.41201892 0.30868173 3 39 Zn 0.15108446 0.91407525 0.31110839 3 40 Zn 0.48438680 0.41229825 0.30883179 3 41 Zn 0.48436882 0.91458493 0.31121633 3 42 Zn 0.65107310 0.16165711 0.30904051 3 43 Zn 0.65111636 0.67202579 0.30690118 3 44 Zn 0.31767748 0.16167020 0.30906191 3 45 Zn 0.31770735 0.67196724 0.30691058 3 46 Zn 0.98437199 0.16187360 0.30936013 3 47 Zn 0.98421898 0.67189686 0.30702975 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31787707 0.51010691 0.40236046 1 133 Al 0.64954560 0.50984272 0.40228197 1 134 Al 0.98591117 0.51403738 0.40345757 1 135 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 810 10962 12708 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.4446 D Electric field for dipole correction = 0.000000 0.000000 0.001505 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118191.8764 -118191.8742 -118191.8935 0.0006 -3.9541 Dipole moment in unit cell = 0.0000 0.0000 -5.4268 D Electric field for dipole correction = 0.000000 0.000000 0.001500 Ry/Bohr/e siesta: 2 -118191.8765 -118191.8764 -118191.8957 0.0039 -3.9555 Dipole moment in unit cell = 0.0000 0.0000 -5.4403 D Electric field for dipole correction = 0.000000 0.000000 0.001504 Ry/Bohr/e siesta: 3 -118191.8763 -118191.8747 -118191.8940 0.0006 -3.9544 Dipole moment in unit cell = 0.0000 0.0000 -5.4414 D Electric field for dipole correction = 0.000000 0.000000 0.001504 Ry/Bohr/e siesta: 4 -118191.8763 -118191.8754 -118191.8948 0.0001 -3.9541 Dipole moment in unit cell = 0.0000 0.0000 -5.4413 D Electric field for dipole correction = 0.000000 0.000000 0.001504 Ry/Bohr/e siesta: E_KS(eV) = -118191.8754 siesta: Atomic forces (eV/Ang): 1 -0.000684 0.017346 0.024903 2 0.003905 -0.025465 -0.010420 3 0.003772 0.028890 -0.012480 4 -0.006810 0.020442 -0.022841 5 -0.011049 0.025060 -0.034217 6 0.000662 0.006979 -0.006133 7 0.001534 -0.004805 -0.013164 8 0.002161 -0.022821 -0.015002 9 0.002956 0.006843 -0.009717 10 0.003393 -0.031590 -0.021437 11 0.004010 0.027086 -0.031438 12 0.006578 0.017951 0.010564 13 -0.002658 -0.039819 0.035610 14 0.001198 -0.010728 -0.019348 15 0.001940 -0.007500 0.020833 16 0.001407 0.007102 0.012992 17 0.002698 -0.022778 0.017523 18 -0.013980 0.003222 -0.004328 19 0.001759 -0.012032 0.000962 20 0.001203 0.003999 0.002432 21 0.012555 -0.020548 0.002215 22 0.000805 -0.007192 -0.008778 23 -0.008309 -0.016073 0.001961 24 -0.003971 -0.006270 -0.015344 25 0.003396 -0.000788 -0.004670 26 0.004368 -0.010635 -0.022150 27 0.011108 -0.003505 -0.005491 28 0.000119 0.007333 0.015698 29 -0.004928 -0.000917 -0.004612 30 -0.003143 -0.011128 -0.024031 31 -0.002328 0.006125 -0.027629 32 -0.000109 -0.003000 0.007944 33 0.012691 0.007221 -0.015686 34 -0.007027 -0.013920 -0.002835 35 -0.009073 0.006340 -0.014244 36 0.001623 -0.005655 -0.028800 37 0.000480 -0.004209 0.004374 38 -0.003346 -0.008741 -0.003186 39 -0.017845 -0.006524 0.010044 40 0.001717 -0.008103 -0.003329 41 -0.006244 -0.006051 0.008894 42 -0.000514 -0.011314 -0.021429 43 -0.002591 0.002754 -0.000063 44 0.007837 -0.004232 -0.009175 45 0.002141 0.002607 0.002403 46 -0.003545 0.015765 0.000915 47 -0.000897 0.000555 -0.024979 48 0.005389 0.003232 -0.004960 49 -0.014958 -0.003729 0.384204 50 -0.009860 -0.132846 0.815927 51 0.011528 -0.012146 0.366919 52 0.007568 -0.127772 0.817443 53 0.003355 -0.011697 0.440003 54 0.003509 -0.119812 0.849292 55 -0.010950 0.181353 0.717798 56 0.002603 -0.044295 0.060774 57 -0.004826 0.177590 0.679911 58 -0.009189 -0.059430 -0.019017 59 0.009023 0.180298 0.713521 60 0.003379 -0.045347 0.009440 61 0.004312 -0.050418 0.046318 62 -0.002009 0.030043 -0.159771 63 0.003315 -0.053326 0.025381 64 -0.002347 0.035889 -0.164355 65 0.001041 -0.053549 0.046936 66 0.011401 0.033767 -0.151432 67 -0.005387 -0.199201 -0.301576 68 -0.004936 0.214827 -0.183262 69 0.004600 -0.217499 -0.282248 70 0.002730 0.217786 -0.176651 71 0.004561 -0.198058 -0.301647 72 0.005014 0.227203 -0.187101 73 -0.001360 0.021549 -0.009120 74 -0.002019 -0.009555 0.106888 75 0.002162 0.022411 -0.001915 76 0.004894 -0.009875 0.112774 77 0.003649 0.021157 -0.010517 78 0.002041 -0.011776 0.101344 79 0.001973 0.045040 0.106713 80 0.001931 -0.041391 0.042827 81 -0.000112 0.046505 0.099979 82 -0.000351 -0.041092 0.040592 83 0.000853 0.043767 0.110002 84 -0.000068 -0.044042 0.050041 85 0.000690 -0.005600 0.069233 86 0.001696 0.085195 0.024929 87 -0.003628 -0.001016 0.072102 88 -0.004747 0.084316 0.028686 89 0.000808 -0.008121 0.071889 90 0.000075 0.084172 0.028913 91 -0.000465 -0.030315 -0.162628 92 -0.000967 -0.009988 -0.118776 93 0.002124 -0.031801 -0.168522 94 0.002013 -0.011053 -0.118873 95 -0.002592 -0.033155 -0.172005 96 -0.001587 -0.006066 -0.117072 97 0.000600 0.033798 0.164101 98 0.001306 0.009031 0.179965 99 -0.000284 0.034464 0.164400 100 0.000060 0.009676 0.179784 101 0.000252 0.033440 0.164874 102 0.000244 0.009127 0.180777 103 0.001797 -0.015344 0.041259 104 0.001864 -0.023404 0.017593 105 -0.000995 -0.015221 0.039829 106 -0.000671 -0.022791 0.015684 107 -0.000410 -0.014204 0.040393 108 -0.000050 -0.022225 0.018781 109 -0.000253 -0.172624 -0.168573 110 -0.000028 -0.162632 -0.182856 111 -0.000075 -0.171761 -0.168544 112 -0.000227 -0.162152 -0.182202 113 -0.000756 -0.171108 -0.169377 114 -0.000668 -0.162801 -0.182710 115 -0.000218 0.056998 -0.209276 116 -0.000987 0.080424 -0.203621 117 -0.000354 0.056727 -0.208434 118 -0.000680 0.078720 -0.204806 119 0.000259 0.054516 -0.210102 120 -0.000204 0.079983 -0.203318 121 -0.000071 0.070751 -0.342404 122 -0.000162 0.062226 -0.337714 123 -0.000029 0.071697 -0.336835 124 0.000215 0.063106 -0.334407 125 -0.000007 0.070144 -0.350358 126 0.000160 0.060910 -0.349093 127 -0.000017 -0.029370 -0.205106 128 0.000024 -0.030791 -0.207249 129 0.000031 -0.030217 -0.210045 130 -0.000049 -0.031252 -0.209456 131 -0.000000 -0.028261 -0.196806 132 -0.000039 -0.029187 -0.195648 133 -0.006698 -0.002907 0.001450 134 0.009701 0.000365 -0.015249 135 -0.004306 -0.001672 0.008525 ---------------------------------------- Tot 0.013117 -0.344413 -0.394132 ---------------------------------------- Max 0.849292 Res 0.131406 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.039819 constrained Stress-tensor-Voigt (kbar): -17.76 -17.01 -8.27 0.00 -0.70 -0.01 (Free)E + p*V (eV/cell) -118144.4289 Target enthalpy (eV/cell) -118191.8948 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.326 0.916 0.020 0.212 0.334 0.215 0.069 0.038 0.094 0.097 0.063 0.088 0.091 0.089 134 2.318 0.906 0.020 0.213 0.326 0.214 0.070 0.038 0.095 0.099 0.064 0.089 0.092 0.091 135 2.344 0.948 0.019 0.211 0.347 0.222 0.065 0.036 0.085 0.091 0.061 0.088 0.085 0.084 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.666 1.811 -0.015 1.771 1.707 1.600 -0.093 -0.077 -0.059 0.005 0.005 0.003 0.003 0.005 2 6.793 1.844 -0.031 1.674 1.906 1.668 -0.083 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.772 1.854 -0.032 1.615 1.893 1.701 -0.065 -0.138 -0.086 0.005 0.006 0.004 0.007 0.007 4 6.774 1.833 -0.032 1.796 1.700 1.736 -0.115 -0.084 -0.092 0.008 0.008 0.005 0.004 0.006 5 6.762 1.863 -0.034 1.613 1.869 1.703 -0.063 -0.134 -0.085 0.005 0.006 0.005 0.007 0.007 6 6.774 1.832 -0.031 1.795 1.703 1.734 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 7 6.667 1.814 -0.017 1.775 1.701 1.605 -0.095 -0.078 -0.061 0.005 0.005 0.003 0.003 0.005 8 6.795 1.845 -0.031 1.675 1.906 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.671 1.817 -0.019 1.774 1.707 1.607 -0.097 -0.080 -0.062 0.006 0.005 0.003 0.003 0.005 10 6.795 1.845 -0.031 1.675 1.905 1.670 -0.083 -0.145 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.763 1.863 -0.034 1.615 1.869 1.702 -0.064 -0.134 -0.085 0.005 0.006 0.005 0.007 0.007 12 6.775 1.832 -0.031 1.796 1.704 1.734 -0.115 -0.084 -0.091 0.008 0.008 0.005 0.004 0.006 25 6.799 1.861 -0.044 1.802 1.692 1.760 -0.111 -0.093 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.791 1.860 -0.040 1.743 1.739 1.761 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 27 6.800 1.861 -0.044 1.801 1.699 1.756 -0.111 -0.094 -0.100 0.006 0.007 0.006 0.007 0.006 28 6.792 1.860 -0.041 1.743 1.742 1.759 -0.098 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.800 1.861 -0.044 1.802 1.693 1.759 -0.111 -0.093 -0.101 0.006 0.007 0.006 0.007 0.006 30 6.791 1.860 -0.040 1.743 1.739 1.761 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.789 1.861 -0.040 1.738 1.761 1.736 -0.098 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.823 1.863 -0.047 1.774 1.721 1.790 -0.108 -0.094 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.790 1.861 -0.040 1.737 1.765 1.734 -0.097 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.824 1.862 -0.047 1.777 1.719 1.790 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.790 1.861 -0.040 1.737 1.765 1.735 -0.097 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.823 1.862 -0.047 1.776 1.718 1.790 -0.108 -0.094 -0.110 0.007 0.008 0.006 0.008 0.007 49 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.810 1.855 -0.041 1.760 1.753 1.757 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.830 1.854 -0.043 1.778 1.750 1.773 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.810 1.855 -0.041 1.760 1.753 1.757 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.829 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.809 1.855 -0.040 1.760 1.753 1.757 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 56 6.835 1.856 -0.045 1.776 1.759 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.814 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 58 6.835 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.289 0.463 0.256 1.983 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.238 0.242 0.193 14 11.211 0.367 0.239 1.968 1.984 1.974 1.978 1.972 0.005 0.002 0.008 0.007 0.006 0.198 0.239 0.263 15 11.283 0.460 0.245 1.982 1.968 1.967 1.983 1.964 0.006 0.009 0.010 0.006 0.005 0.240 0.243 0.194 16 11.208 0.368 0.235 1.969 1.984 1.974 1.978 1.973 0.005 0.002 0.008 0.006 0.006 0.200 0.238 0.261 17 11.285 0.458 0.256 1.983 1.964 1.967 1.983 1.964 0.006 0.009 0.010 0.007 0.005 0.238 0.242 0.193 18 11.210 0.367 0.238 1.968 1.984 1.974 1.978 1.973 0.005 0.002 0.008 0.007 0.006 0.198 0.239 0.263 19 11.196 0.361 0.226 1.976 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.006 0.238 0.230 0.229 20 11.171 0.357 0.278 1.979 1.978 1.964 1.974 1.976 0.004 0.007 0.008 0.009 0.005 0.188 0.219 0.227 21 11.193 0.362 0.224 1.975 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.237 0.230 0.228 22 11.172 0.367 0.272 1.978 1.978 1.963 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.191 0.216 0.224 23 11.193 0.361 0.224 1.975 1.980 1.975 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.237 0.230 0.228 24 11.172 0.368 0.270 1.978 1.978 1.963 1.974 1.977 0.003 0.007 0.008 0.008 0.005 0.191 0.216 0.224 37 11.174 0.354 0.225 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 38 11.228 0.431 0.188 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.227 0.228 39 11.173 0.354 0.225 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.229 0.228 40 11.228 0.431 0.188 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.227 0.228 41 11.175 0.359 0.222 1.978 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.228 0.228 42 11.230 0.435 0.185 1.977 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.238 0.226 0.228 43 11.220 0.408 0.203 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.242 44 11.180 0.322 0.250 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 45 11.220 0.409 0.203 1.977 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.242 46 11.178 0.319 0.251 1.977 1.978 1.973 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 47 11.218 0.411 0.200 1.976 1.980 1.976 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.221 0.227 0.242 48 11.177 0.319 0.251 1.977 1.978 1.972 1.980 1.977 0.005 0.005 0.006 0.004 0.005 0.234 0.236 0.227 61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.231 67 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 11.181 0.348 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 71 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 72 11.181 0.349 0.227 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 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 0.232 0.233 0.231 87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1131.000 * Maximum dynamic memory allocated = 353 MB outcoor: Relaxed atomic coordinates (fractional): 0.48394200 0.44212628 0.38823082 2 1 O 0.48433101 0.91001872 0.38054519 2 2 O 0.98425794 0.16625048 0.38061218 2 3 O 0.98490308 0.64744072 0.38203161 2 4 O 0.65116872 0.16285606 0.38230733 2 5 O 0.65108861 0.64656349 0.38218957 2 6 O 0.81890414 0.44529820 0.38873429 2 7 O 0.81800778 0.91094261 0.38060756 2 8 O 0.15038877 0.44320689 0.38809494 2 9 O 0.15074715 0.91105814 0.38063373 2 10 O 0.31770840 0.16267344 0.38228124 2 11 O 0.31717306 0.64628202 0.38203008 2 12 O 0.65079869 0.31065661 0.36535947 3 13 Zn 0.65151401 0.83841108 0.36991894 3 14 Zn 0.98449029 0.31854049 0.36562855 3 15 Zn 0.98442161 0.83802863 0.36981715 3 16 Zn 0.31778295 0.31065239 0.36540357 3 17 Zn 0.31719367 0.83835601 0.36989743 3 18 Zn 0.48439961 0.07802143 0.37007551 3 19 Zn 0.48434331 0.61500298 0.35954381 3 20 Zn 0.15070416 0.07845916 0.36992135 3 21 Zn 0.15081200 0.60679930 0.35961370 3 22 Zn 0.81799812 0.07841058 0.36991308 3 23 Zn 0.81799441 0.60678986 0.35983860 3 24 Zn 0.65101804 0.33493793 0.32505206 2 25 O 0.65077601 0.82703971 0.32591682 2 26 O 0.98428123 0.33578876 0.32491361 2 27 O 0.98438154 0.82720205 0.32577676 2 28 O 0.31777980 0.33490860 0.32505507 2 29 O 0.31795121 0.82702881 0.32592194 2 30 O 0.48442107 0.08404494 0.32452610 2 31 O 0.48444260 0.58329265 0.32048302 2 32 O 0.15134508 0.08331229 0.32432159 2 33 O 0.15120236 0.58290815 0.32031597 2 34 O 0.81734361 0.08334046 0.32431820 2 35 O 0.81747343 0.58288383 0.32054025 2 36 O 0.81764966 0.41214519 0.30872080 3 37 Zn 0.81767155 0.91409741 0.31111724 3 38 Zn 0.15115393 0.41201892 0.30868173 3 39 Zn 0.15108446 0.91407525 0.31110839 3 40 Zn 0.48438680 0.41229825 0.30883179 3 41 Zn 0.48436882 0.91458493 0.31121633 3 42 Zn 0.65107310 0.16165711 0.30904051 3 43 Zn 0.65111636 0.67202579 0.30690118 3 44 Zn 0.31767748 0.16167020 0.30906191 3 45 Zn 0.31770735 0.67196724 0.30691058 3 46 Zn 0.98437199 0.16187360 0.30936013 3 47 Zn 0.98421898 0.67189686 0.30702975 3 48 Zn 0.81770449 0.41979898 0.26738811 2 49 O 0.81770047 0.91981995 0.26739269 2 50 O 0.15103262 0.41981411 0.26738434 2 51 O 0.15101920 0.91979804 0.26738546 2 52 O 0.48434681 0.41977865 0.26739505 2 53 O 0.48435429 0.91978456 0.26739562 2 54 O 0.65106106 0.17119090 0.26598039 2 55 O 0.65103845 0.67116467 0.26596033 2 56 O 0.98440000 0.17127269 0.26620172 2 57 O 0.98439024 0.67128466 0.26616487 2 58 O 0.31770592 0.17118889 0.26600145 2 59 O 0.31770029 0.67120133 0.26603591 2 60 O 0.81785604 0.08585028 0.25318465 3 61 Zn 0.81782626 0.58584536 0.25317597 3 62 Zn 0.48436129 0.08572978 0.25317119 3 63 Zn 0.48433814 0.58573550 0.25317118 3 64 Zn 0.15089631 0.08587663 0.25318598 3 65 Zn 0.15093456 0.58587068 0.25318250 3 66 Zn 0.31770291 0.33905248 0.25287577 3 67 Zn 0.31770080 0.83904706 0.25288041 3 68 Zn 0.98434679 0.33899844 0.25288698 3 69 Zn 0.98434394 0.83898309 0.25288924 3 70 Zn 0.65102127 0.33907182 0.25287449 3 71 Zn 0.65102520 0.83903062 0.25287686 3 72 Zn 0.81773622 0.08291934 0.21197944 2 73 O 0.81774619 0.58291281 0.21196733 2 74 O 0.48435519 0.08289726 0.21195359 2 75 O 0.48433033 0.58290517 0.21195140 2 76 O 0.15099315 0.08292207 0.21198131 2 77 O 0.15100162 0.58293520 0.21198228 2 78 O 0.31768553 0.34255540 0.21108109 2 79 O 0.31769460 0.84256000 0.21108650 2 80 O 0.98436870 0.34252698 0.21110121 2 81 O 0.98436541 0.84253534 0.21109754 2 82 O 0.65102584 0.34257251 0.21107718 2 83 O 0.65102916 0.84259429 0.21107191 2 84 O 0.98436805 0.17160526 0.20047372 3 85 Zn 0.98436924 0.67160923 0.20047100 3 86 Zn 0.31770246 0.17159840 0.20048044 3 87 Zn 0.31770266 0.67160772 0.20047832 3 88 Zn 0.65104576 0.17160304 0.20048609 3 89 Zn 0.65104372 0.67160307 0.20048718 3 90 Zn 0.15102567 0.42094907 0.19480246 3 91 Zn 0.15103192 0.92095083 0.19480859 3 92 Zn 0.81770908 0.42094306 0.19480601 3 93 Zn 0.81770982 0.92095751 0.19480539 3 94 Zn 0.48437366 0.42094667 0.19480358 3 95 Zn 0.48436878 0.92094669 0.19479981 3 96 Zn 0.31769187 0.17258373 0.15972293 2 97 O 0.31768135 0.67258546 0.15972226 2 98 O 0.98438037 0.17257757 0.15971886 2 99 O 0.98437619 0.67258287 0.15971748 2 100 O 0.65104947 0.17258779 0.15972614 2 101 O 0.65104347 0.67258826 0.15972689 2 102 O 0.81770071 0.42553784 0.15223246 2 103 O 0.81770291 0.92554168 0.15223321 2 104 O 0.48437979 0.42553958 0.15222971 2 105 O 0.48437606 0.92554126 0.15222945 2 106 O 0.15103518 0.42552643 0.15223413 2 107 O 0.15103620 0.92552738 0.15223322 2 108 O 0.48437673 0.09774137 0.14492559 3 109 Zn 0.48437322 0.59773511 0.14492646 3 110 Zn 0.15104542 0.09772534 0.14492135 3 111 Zn 0.15104060 0.59772204 0.14492015 3 112 Zn 0.81770575 0.09773097 0.14492368 3 113 Zn 0.81770072 0.59773257 0.14492338 3 114 Zn 0.98437046 0.32780435 0.13893143 3 115 Zn 0.98437680 0.82780836 0.13893004 3 116 Zn 0.65104312 0.32780636 0.13893294 3 117 Zn 0.65104549 0.82780912 0.13893428 3 118 Zn 0.31770975 0.32781242 0.13893290 3 119 Zn 0.31771014 0.82781005 0.13893218 3 120 Zn 0.48437727 0.23824099 0.11619495 2 121 O 0.48437658 0.73824318 0.11619703 2 122 O 0.81770394 0.23823732 0.11619164 2 123 O 0.81769815 0.73823989 0.11619092 2 124 O 0.15104093 0.23823806 0.11619185 2 125 O 0.15103898 0.73823522 0.11619108 2 126 O 0.48437979 0.22657553 0.09619547 4 127 H 0.48436999 0.72658353 0.09619850 4 128 H 0.81769390 0.22660075 0.09619352 4 129 H 0.81768693 0.72660500 0.09619265 4 130 H 0.15103819 0.22659239 0.09618799 4 131 H 0.15103658 0.72658692 0.09618697 4 132 H 0.31787707 0.51010691 0.40236046 1 133 Al 0.64954560 0.50984272 0.40228197 1 134 Al 0.98591117 0.51403738 0.40345757 1 135 Al coxmol: Writing XMOL coordinates into file pos-1-1.xyz coceri: Writing CERIUS coordinates into file pos-1-1.xtl Writing WFSX for COOP/COHP in pos-1-1.fullBZ.WFSX writewave: Wave Functions Coefficients Number of k-points = 5 Number of Spins = 1 Number of basis orbs = 1827 ****** k-point = 1 -0.113669 0.000000 0.000000 Spin component = 1 Num. wavefunctions = 1827 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 2 0.000000 0.000000 0.000000 Spin component = 1 Num. wavefunctions = 1827 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 3 -0.113669 0.098441 0.000000 Spin component = 1 Num. wavefunctions = 1827 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 4 0.000000 0.098441 0.000000 Spin component = 1 Num. wavefunctions = 1827 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 5 0.113669 0.098441 0.000000 Spin component = 1 Num. wavefunctions = 1827 Use readwfsx utility to print wavefunction coefficients from WFSX file siesta: Eigenvalues (eV): ik is eps 1 1 -23.81 -23.66 -23.55 -23.54 -23.49 -23.48 -23.38 -23.37 -23.27 -23.10 -23.03 -23.00 -22.86 -22.77 -22.59 -22.54 -22.50 -22.46 -22.41 -22.33 -22.29 -22.24 -22.23 -22.20 -22.15 -22.14 -22.13 -22.06 -21.99 -21.98 -21.92 -21.91 -21.91 -21.89 -21.87 -21.85 -21.84 -21.81 -21.81 -21.80 -21.76 -21.76 -21.75 -21.73 -21.73 -21.72 -21.69 -21.69 -21.68 -21.65 -21.65 -21.64 -21.61 -21.60 -21.60 -21.59 -21.58 -21.57 -21.52 -21.41 -21.19 -21.11 -20.96 -20.94 -20.87 -20.76 -12.46 -12.07 -12.00 -11.96 -11.95 -11.93 -11.89 -11.87 -11.85 -11.84 -11.84 -11.78 -11.66 -11.63 -11.54 -11.52 -11.48 -11.45 -11.44 -11.41 -11.40 -11.38 -11.36 -11.34 -11.32 -11.31 -11.29 -11.25 -11.21 -11.17 -11.16 -11.16 -11.13 -11.11 -11.09 -11.07 -11.05 -11.04 -11.03 -11.00 -10.99 -10.99 -10.98 -10.97 -10.93 -10.92 -10.91 -10.89 -10.87 -10.86 -10.86 -10.85 -10.85 -10.83 -10.83 -10.82 -10.81 -10.80 -10.80 -10.79 -10.78 -10.78 -10.78 -10.76 -10.76 -10.75 -10.74 -10.73 -10.73 -10.72 -10.72 -10.72 -10.71 -10.71 -10.70 -10.69 -10.69 -10.69 -10.68 -10.66 -10.66 -10.65 -10.65 -10.64 -10.64 -10.63 -10.62 -10.62 -10.61 -10.60 -10.60 -10.60 -10.59 -10.58 -10.58 -10.57 -10.57 -10.56 -10.56 -10.56 -10.55 -10.55 -10.54 -10.53 -10.52 -10.51 -10.51 -10.50 -10.50 -10.49 -10.49 -10.48 -10.48 -10.48 -10.47 -10.47 -10.46 -10.46 -10.45 -10.45 -10.45 -10.44 -10.43 -10.42 -10.42 -10.41 -10.41 -10.40 -10.40 -10.39 -10.39 -10.39 -10.37 -10.36 -10.36 -10.35 -10.35 -10.35 -10.35 -10.34 -10.33 -10.32 -10.31 -10.31 -10.30 -10.30 -10.30 -10.29 -10.28 -10.27 -10.26 -10.26 -10.25 -10.24 -10.23 -10.22 -10.22 -10.21 -10.20 -10.20 -10.19 -10.18 -10.16 -10.14 -10.14 -10.14 -10.13 -10.12 -10.12 -10.11 -10.10 -10.09 -10.09 -10.08 -10.08 -10.07 -10.07 -10.07 -10.06 -10.05 -10.05 -10.04 -10.04 -10.03 -10.03 -10.02 -10.02 -10.00 -9.99 -9.98 -9.98 -9.96 -9.95 -9.94 -9.93 -9.93 -9.92 -9.91 -9.90 -9.90 -9.87 -9.87 -9.86 -9.86 -9.86 -9.85 -9.85 -9.84 -9.84 -9.84 -9.83 -9.83 -9.83 -9.82 -9.81 -9.81 -9.80 -9.80 -9.80 -9.79 -9.79 -9.79 -9.78 -9.77 -9.77 -9.77 -9.76 -9.76 -9.76 -9.75 -9.75 -9.74 -9.73 -9.73 -9.73 -9.72 -9.72 -9.71 -9.71 -9.71 -9.70 -9.70 -9.70 -9.69 -9.69 -9.69 -9.68 -9.68 -9.68 -9.67 -9.67 -9.66 -9.66 -9.66 -9.64 -9.64 -9.63 -9.63 -9.63 -9.62 -9.62 -9.61 -9.60 -9.59 -9.57 -9.57 -9.57 -9.56 -9.55 -9.55 -9.55 -9.54 -9.54 -9.54 -9.53 -9.53 -9.52 -9.51 -9.51 -9.51 -9.50 -9.50 -9.49 -9.48 -9.46 -9.46 -9.46 -9.46 -9.45 -9.43 -9.43 -9.42 -9.41 -9.41 -9.38 -9.37 -9.37 -9.36 -9.34 -9.34 -9.31 -9.30 -9.30 -9.27 -9.27 -9.26 -9.24 -9.21 -9.14 -9.12 -9.11 -9.09 -9.08 -9.07 -9.06 -9.04 -9.01 -8.96 -8.92 -8.91 -8.89 -8.85 -8.84 -8.82 -8.81 -8.79 -8.76 -8.74 -8.72 -8.71 -8.67 -8.65 -8.64 -8.63 -8.59 -8.58 -8.52 -8.46 -8.44 -8.42 -8.42 -8.39 -8.33 -8.32 -8.30 -8.28 -8.23 -8.19 -8.19 -8.12 -8.11 -8.07 -8.05 -8.02 -8.00 -7.97 -7.95 -7.93 -7.91 -7.86 -7.84 -7.83 -7.81 -7.78 -7.74 -7.74 -7.72 -7.68 -7.65 -7.65 -7.64 -7.60 -7.59 -7.57 -7.52 -7.47 -7.46 -7.46 -7.41 -7.40 -7.36 -7.36 -7.31 -7.30 -7.28 -7.28 -7.25 -7.24 -7.20 -7.20 -7.19 -7.18 -7.13 -7.11 -7.10 -7.09 -7.03 -7.00 -6.99 -6.98 -6.95 -6.94 -6.93 -6.91 -6.90 -6.86 -6.84 -6.83 -6.79 -6.79 -6.75 -6.73 -6.69 -6.66 -6.66 -6.63 -6.61 -6.58 -6.53 -6.53 -6.50 -6.50 -6.49 -6.49 -6.45 -6.43 -6.42 -6.40 -6.39 -6.38 -6.37 -6.36 -6.35 -6.34 -6.31 -6.27 -6.26 -6.26 -6.21 -6.19 -6.18 -6.18 -6.15 -6.14 -6.11 -6.08 -6.08 -6.07 -6.04 -6.03 -5.96 -5.95 -5.95 -5.95 -5.91 -5.85 -5.85 -5.85 -5.83 -5.82 -5.82 -5.77 -5.77 -5.76 -5.73 -5.72 -5.71 -5.71 -5.68 -5.64 -5.64 -5.61 -5.61 -5.57 -5.56 -5.52 -5.50 -5.50 -5.49 -5.46 -5.38 -5.35 -5.35 -5.31 -5.31 -5.30 -5.28 -5.20 -5.20 -5.19 -5.16 -5.06 -5.00 -4.98 -4.98 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124.66 124.75 124.77 124.86 125.00 125.09 125.12 125.53 125.55 125.63 125.70 125.76 125.87 125.89 125.99 126.05 126.15 126.20 126.24 126.31 126.32 126.41 126.48 126.58 126.66 126.72 126.78 126.84 126.88 126.94 126.95 126.96 127.05 127.06 127.28 127.47 127.50 127.63 127.65 127.66 127.77 127.79 127.85 128.13 128.15 128.20 128.24 128.36 128.37 128.41 128.41 128.44 128.74 128.77 128.78 129.00 129.06 129.07 129.13 129.19 129.21 129.60 129.74 129.88 129.89 129.98 129.99 130.29 130.37 130.50 130.50 130.63 130.85 130.86 130.93 130.99 131.13 131.13 131.18 131.29 131.34 131.44 131.48 131.54 131.58 131.69 131.99 132.01 132.18 132.46 132.79 132.95 137.67 5 1 -23.81 -23.66 -23.55 -23.54 -23.49 -23.48 -23.38 -23.37 -23.27 -23.10 -23.03 -23.00 -22.86 -22.77 -22.59 -22.54 -22.49 -22.47 -22.40 -22.34 -22.33 -22.25 -22.20 -22.20 -22.15 -22.13 -22.12 -22.07 -22.03 -21.95 -21.93 -21.89 -21.89 -21.87 -21.86 -21.86 -21.83 -21.83 -21.80 -21.80 -21.79 -21.77 -21.76 -21.74 -21.74 -21.72 -21.69 -21.68 -21.66 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5.55 5.65 5.68 5.69 5.74 5.80 5.83 5.87 5.88 5.99 6.06 6.12 6.14 6.16 6.22 6.23 6.24 6.34 6.38 6.39 6.40 6.41 6.54 6.56 6.64 6.73 6.78 6.79 6.83 6.87 6.89 6.94 6.95 6.97 7.02 7.10 7.13 7.22 7.27 7.35 7.37 7.46 7.48 7.56 7.57 7.58 7.69 7.74 7.81 7.84 7.96 7.97 8.01 8.05 8.06 8.11 8.13 8.19 8.26 8.31 8.39 8.40 8.44 8.45 8.47 8.53 8.56 8.60 8.64 8.67 8.74 8.78 8.81 8.89 8.89 8.96 8.97 9.02 9.03 9.06 9.06 9.10 9.14 9.16 9.21 9.22 9.24 9.27 9.33 9.35 9.39 9.44 9.49 9.50 9.55 9.56 9.62 9.66 9.72 9.75 9.80 9.83 9.85 9.87 9.90 9.92 9.93 9.99 10.06 10.14 10.15 10.20 10.22 10.24 10.26 10.28 10.38 10.44 10.46 10.48 10.54 10.56 10.59 10.63 10.66 10.75 10.84 10.86 10.90 10.92 10.96 11.00 11.07 11.13 11.40 11.86 11.90 11.90 11.92 12.02 12.07 12.13 12.27 12.41 12.44 12.57 12.64 12.65 12.84 13.16 15.29 15.56 15.60 15.79 16.37 16.37 16.39 16.45 16.78 16.79 16.81 17.02 17.46 17.54 17.71 17.83 18.06 18.32 18.35 18.58 18.74 18.85 18.87 18.93 19.07 19.15 19.17 19.33 19.45 19.65 19.97 20.17 20.19 20.38 20.53 20.65 20.84 20.91 20.99 21.04 21.21 21.28 21.45 21.53 21.68 21.72 21.78 21.95 22.02 22.16 22.21 22.44 22.86 23.00 23.08 23.36 23.61 23.70 23.72 24.25 24.35 24.42 24.43 24.61 24.72 24.91 25.18 25.21 25.45 25.71 25.82 26.20 26.35 26.47 27.08 27.10 27.16 27.26 27.37 27.90 27.98 28.17 28.25 28.32 28.36 28.39 28.55 28.58 28.65 28.69 28.85 28.90 28.96 29.02 29.05 29.13 29.20 29.24 29.25 29.29 29.41 29.44 29.56 29.67 29.68 29.75 29.78 29.84 29.85 29.92 29.93 29.95 30.06 30.12 30.21 30.23 30.33 30.34 30.39 30.43 30.47 30.54 30.57 30.59 30.62 30.72 30.75 30.77 30.81 30.84 30.86 30.86 30.96 31.00 31.04 31.07 31.08 31.17 31.20 31.26 31.27 31.29 31.34 31.36 31.41 31.43 31.44 31.54 31.56 31.57 31.58 31.60 31.62 31.66 31.70 31.73 31.75 31.77 31.82 31.83 31.85 31.87 31.89 31.94 32.03 32.05 32.09 32.11 32.14 32.18 32.19 32.20 32.24 32.29 32.31 32.32 32.36 32.38 32.40 32.42 32.46 32.52 32.54 32.58 32.62 32.64 32.65 32.67 32.69 32.75 32.76 32.80 32.81 32.87 32.89 32.90 32.95 32.99 33.00 33.02 33.03 33.06 33.08 33.10 33.19 33.21 33.23 33.26 33.27 33.32 33.36 33.37 33.38 33.42 33.44 33.46 33.52 33.54 33.58 33.62 33.65 33.65 33.67 33.68 33.72 33.77 33.77 33.78 33.81 33.85 33.87 33.91 33.92 33.94 33.99 34.01 34.03 34.06 34.09 34.11 34.13 34.15 34.16 34.18 34.22 34.26 34.30 34.31 34.32 34.35 34.36 34.38 34.42 34.44 34.45 34.54 34.57 34.63 34.64 34.66 34.74 34.75 34.76 34.82 34.83 34.86 34.89 34.97 34.97 34.98 35.05 35.08 35.09 35.12 35.14 35.23 35.24 35.26 35.27 35.29 35.33 35.34 35.39 35.41 35.45 35.45 35.48 35.53 35.61 35.63 35.65 35.72 35.73 35.76 35.83 35.85 35.88 35.92 35.93 35.99 36.01 36.07 36.07 36.08 36.09 36.17 36.18 36.26 36.26 36.36 36.38 36.44 36.47 36.52 36.54 36.55 36.60 36.65 36.74 36.75 36.81 36.86 37.01 37.04 37.07 37.14 37.20 37.28 37.41 37.47 37.67 37.74 37.77 37.84 37.91 38.13 38.15 38.17 38.21 38.30 38.42 38.62 38.65 38.74 38.81 38.88 38.92 39.03 39.05 39.13 39.21 39.21 39.49 39.54 39.63 39.69 39.83 39.92 40.03 40.10 40.14 40.22 40.29 40.32 40.37 40.70 40.78 40.99 41.06 41.13 41.22 41.41 41.51 41.55 41.58 41.71 41.87 41.93 42.01 42.19 42.20 42.24 42.30 42.53 42.69 42.79 42.91 43.02 43.07 43.25 43.34 43.39 43.51 43.62 43.67 43.82 43.97 44.07 44.31 44.42 44.67 44.73 44.77 44.87 44.98 45.05 45.13 45.16 45.24 45.31 45.36 45.44 45.48 45.62 45.70 45.79 45.93 45.95 46.00 46.08 46.17 46.21 46.34 46.36 46.39 46.46 46.47 46.51 46.60 46.62 46.72 46.77 46.84 46.89 46.95 46.98 47.01 47.13 47.25 47.28 47.36 47.42 47.44 47.55 47.57 47.69 47.72 47.77 47.87 47.89 47.93 48.01 48.05 48.11 48.13 48.19 48.24 48.29 48.36 48.41 48.46 48.50 48.60 48.67 48.78 48.81 48.82 48.84 48.95 48.98 49.06 49.07 49.14 49.20 49.28 49.33 49.35 49.36 49.47 49.52 49.56 49.62 49.62 49.67 49.71 49.75 49.83 49.88 49.92 49.96 50.00 50.02 50.04 50.08 50.13 50.17 50.20 50.25 50.33 50.35 50.39 50.45 50.52 50.58 50.60 50.70 50.74 50.79 50.83 50.88 50.91 50.97 51.00 51.09 51.11 51.17 51.21 51.26 51.30 51.37 51.39 51.45 51.56 51.62 51.64 51.69 51.69 51.76 51.81 51.87 51.87 51.93 52.03 52.09 52.15 52.20 52.22 52.24 52.45 52.47 52.53 52.63 52.71 52.74 52.81 52.87 52.93 52.96 53.01 53.05 53.14 53.15 53.21 53.25 53.28 53.41 53.43 53.49 53.61 53.68 53.74 53.79 53.82 53.86 54.07 54.11 54.15 54.17 54.17 54.24 54.29 54.37 54.39 54.48 54.57 54.60 54.65 54.78 54.82 54.88 54.93 54.99 55.01 55.10 55.15 55.32 55.34 55.35 55.43 55.53 55.60 55.68 55.72 55.78 56.05 56.09 56.27 56.32 56.37 56.67 56.77 56.81 56.95 57.04 57.27 57.54 57.58 57.82 57.88 57.98 58.09 58.23 58.24 58.57 58.60 58.72 58.75 58.85 58.95 59.02 59.13 59.29 59.38 59.39 59.62 59.71 59.88 59.97 60.35 60.88 60.93 61.01 61.07 61.11 61.49 61.51 61.74 61.93 62.06 62.29 62.56 62.72 62.86 62.99 63.04 63.41 63.56 63.65 63.71 63.86 63.94 64.52 64.63 64.78 65.03 65.33 65.68 66.17 66.45 66.48 66.69 67.35 67.41 67.56 67.75 67.76 67.91 68.24 68.32 68.94 69.02 69.51 83.21 83.46 83.53 83.78 84.07 84.15 98.62 99.05 99.37 99.57 100.02 100.53 100.57 100.74 100.88 101.11 101.26 101.33 101.42 101.92 102.04 102.08 102.28 102.66 102.73 103.02 103.08 103.11 103.49 103.58 103.62 103.64 103.75 103.84 103.98 104.21 104.28 104.30 104.40 104.44 104.64 104.72 104.76 104.94 105.10 105.13 105.17 105.28 105.36 105.49 105.68 105.83 105.90 105.93 106.03 106.05 106.09 106.18 106.21 106.31 106.40 106.45 106.63 106.77 106.79 106.94 106.99 107.12 107.18 107.23 107.31 107.42 107.56 107.65 107.67 107.71 107.89 108.00 108.11 108.33 108.38 108.42 108.49 108.57 108.72 108.80 108.85 108.85 109.13 109.25 109.36 109.40 109.61 109.69 109.78 109.81 109.84 110.05 110.10 110.11 110.22 110.28 110.35 110.45 110.49 110.56 110.58 110.71 110.84 110.99 111.03 111.07 111.11 111.26 111.34 111.37 111.38 111.42 111.50 111.54 111.73 111.87 111.99 112.01 112.20 112.23 112.44 112.61 112.85 112.88 112.89 113.00 113.38 113.59 113.73 114.04 114.40 114.56 115.12 115.19 115.28 115.34 115.39 115.40 115.99 116.29 116.45 116.47 116.60 116.96 117.24 117.62 117.76 118.07 118.46 118.70 118.88 119.01 119.04 119.09 119.20 119.32 119.56 119.60 119.76 119.88 119.95 120.02 120.18 120.21 120.29 120.36 120.55 120.58 120.60 120.67 120.83 120.89 120.98 121.05 121.20 121.31 121.46 121.78 121.93 122.02 122.11 122.21 122.27 122.39 122.45 122.59 122.65 122.72 122.77 123.01 123.05 123.13 123.15 123.21 123.27 123.45 123.56 123.69 123.75 123.81 124.01 124.06 124.10 124.27 124.32 124.46 124.50 124.61 124.71 124.99 125.05 125.10 125.12 125.30 125.39 125.46 125.63 125.71 125.79 125.81 125.89 125.93 125.99 126.17 126.22 126.25 126.33 126.51 126.52 126.54 126.67 126.68 126.75 126.77 127.03 127.05 127.07 127.14 127.25 127.33 127.39 127.43 127.45 127.57 127.62 127.65 127.67 127.76 127.81 127.90 127.97 128.04 128.20 128.25 128.28 128.31 128.41 128.54 128.60 128.66 128.80 128.82 128.96 129.00 129.06 129.14 129.21 129.40 129.47 129.59 129.61 129.69 129.74 129.79 129.85 129.97 130.03 130.07 130.16 130.18 130.33 130.43 130.44 130.74 130.95 131.04 131.14 131.35 131.39 131.42 131.64 131.71 131.82 131.90 131.94 132.15 132.32 132.71 133.08 135.85 siesta: Fermi energy = -3.954131 eV siesta: PDOS info: siesta: e1, e2, sigma, nhist: -15.00 eV 10.00 eV 0.10 eV 500 siesta: Program's energy decomposition (eV): siesta: Ebs = -11923.173964 siesta: Eions = 140351.221046 siesta: Ena = 12277.494293 siesta: Ekin = 113869.218189 siesta: Enl = -83802.128922 siesta: DEna = -240.743353 siesta: DUscf = 53.548582 siesta: DUext = 0.043807 siesta: Exc = -19998.086987 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -118191.876345 siesta: Etot = -118191.875437 siesta: FreeEng = -118191.894795 siesta: Final energy (eV): siesta: Band Struct. = -11923.173964 siesta: Kinetic = 113869.218189 siesta: Hartree = 2164298.980928 siesta: Ext. field = 0.043807 siesta: Exch.-corr. = -19998.086987 siesta: Ion-electron =-4428607.549059 siesta: Ion-ion = 2052245.517685 siesta: Ekinion = 0.000000 siesta: Total = -118191.875437 siesta: Atomic forces (eV/Ang): siesta: 1 -0.000684 0.017346 0.024903 siesta: 2 0.003905 -0.025465 -0.010420 siesta: 3 0.003772 0.028890 -0.012480 siesta: 4 -0.006810 0.020442 -0.022841 siesta: 5 -0.011049 0.025060 -0.034217 siesta: 6 0.000662 0.006979 -0.006133 siesta: 7 0.001534 -0.004805 -0.013164 siesta: 8 0.002161 -0.022821 -0.015002 siesta: 9 0.002956 0.006843 -0.009717 siesta: 10 0.003393 -0.031590 -0.021437 siesta: 11 0.004010 0.027086 -0.031438 siesta: 12 0.006578 0.017951 0.010564 siesta: 13 -0.002658 -0.039819 0.035610 siesta: 14 0.001198 -0.010728 -0.019348 siesta: 15 0.001940 -0.007500 0.020833 siesta: 16 0.001407 0.007102 0.012992 siesta: 17 0.002698 -0.022778 0.017523 siesta: 18 -0.013980 0.003222 -0.004328 siesta: 19 0.001759 -0.012032 0.000962 siesta: 20 0.001203 0.003999 0.002432 siesta: 21 0.012555 -0.020548 0.002215 siesta: 22 0.000805 -0.007192 -0.008778 siesta: 23 -0.008309 -0.016073 0.001961 siesta: 24 -0.003971 -0.006270 -0.015344 siesta: 25 0.003396 -0.000788 -0.004670 siesta: 26 0.004368 -0.010635 -0.022150 siesta: 27 0.011108 -0.003505 -0.005491 siesta: 28 0.000119 0.007333 0.015698 siesta: 29 -0.004928 -0.000917 -0.004612 siesta: 30 -0.003143 -0.011128 -0.024031 siesta: 31 -0.002328 0.006125 -0.027629 siesta: 32 -0.000109 -0.003000 0.007944 siesta: 33 0.012691 0.007221 -0.015686 siesta: 34 -0.007027 -0.013920 -0.002835 siesta: 35 -0.009073 0.006340 -0.014244 siesta: 36 0.001623 -0.005655 -0.028800 siesta: 37 0.000480 -0.004209 0.004374 siesta: 38 -0.003346 -0.008741 -0.003186 siesta: 39 -0.017845 -0.006524 0.010044 siesta: 40 0.001717 -0.008103 -0.003329 siesta: 41 -0.006244 -0.006051 0.008894 siesta: 42 -0.000514 -0.011314 -0.021429 siesta: 43 -0.002591 0.002754 -0.000063 siesta: 44 0.007837 -0.004232 -0.009175 siesta: 45 0.002141 0.002607 0.002403 siesta: 46 -0.003545 0.015765 0.000915 siesta: 47 -0.000897 0.000555 -0.024979 siesta: 48 0.005389 0.003232 -0.004960 siesta: 49 -0.014958 -0.003729 0.384204 siesta: 50 -0.009860 -0.132846 0.815927 siesta: 51 0.011528 -0.012146 0.366919 siesta: 52 0.007568 -0.127772 0.817443 siesta: 53 0.003355 -0.011697 0.440003 siesta: 54 0.003509 -0.119812 0.849292 siesta: 55 -0.010950 0.181353 0.717798 siesta: 56 0.002603 -0.044295 0.060774 siesta: 57 -0.004826 0.177590 0.679911 siesta: 58 -0.009189 -0.059430 -0.019017 siesta: 59 0.009023 0.180298 0.713521 siesta: 60 0.003379 -0.045347 0.009440 siesta: 61 0.004312 -0.050418 0.046318 siesta: 62 -0.002009 0.030043 -0.159771 siesta: 63 0.003315 -0.053326 0.025381 siesta: 64 -0.002347 0.035889 -0.164355 siesta: 65 0.001041 -0.053549 0.046936 siesta: 66 0.011401 0.033767 -0.151432 siesta: 67 -0.005387 -0.199201 -0.301576 siesta: 68 -0.004936 0.214827 -0.183262 siesta: 69 0.004600 -0.217499 -0.282248 siesta: 70 0.002730 0.217786 -0.176651 siesta: 71 0.004561 -0.198058 -0.301647 siesta: 72 0.005014 0.227203 -0.187101 siesta: 73 -0.001360 0.021549 -0.009120 siesta: 74 -0.002019 -0.009555 0.106888 siesta: 75 0.002162 0.022411 -0.001915 siesta: 76 0.004894 -0.009875 0.112774 siesta: 77 0.003649 0.021157 -0.010517 siesta: 78 0.002041 -0.011776 0.101344 siesta: 79 0.001973 0.045040 0.106713 siesta: 80 0.001931 -0.041391 0.042827 siesta: 81 -0.000112 0.046505 0.099979 siesta: 82 -0.000351 -0.041092 0.040592 siesta: 83 0.000853 0.043767 0.110002 siesta: 84 -0.000068 -0.044042 0.050041 siesta: 85 0.000690 -0.005600 0.069233 siesta: 86 0.001696 0.085195 0.024929 siesta: 87 -0.003628 -0.001016 0.072102 siesta: 88 -0.004747 0.084316 0.028686 siesta: 89 0.000808 -0.008121 0.071889 siesta: 90 0.000075 0.084172 0.028913 siesta: 91 -0.000465 -0.030315 -0.162628 siesta: 92 -0.000967 -0.009988 -0.118776 siesta: 93 0.002124 -0.031801 -0.168522 siesta: 94 0.002013 -0.011053 -0.118873 siesta: 95 -0.002592 -0.033155 -0.172005 siesta: 96 -0.001587 -0.006066 -0.117072 siesta: 97 0.000600 0.033798 0.164101 siesta: 98 0.001306 0.009031 0.179965 siesta: 99 -0.000284 0.034464 0.164400 siesta: 100 0.000060 0.009676 0.179784 siesta: 101 0.000252 0.033440 0.164874 siesta: 102 0.000244 0.009127 0.180777 siesta: 103 0.001797 -0.015344 0.041259 siesta: 104 0.001864 -0.023404 0.017593 siesta: 105 -0.000995 -0.015221 0.039829 siesta: 106 -0.000671 -0.022791 0.015684 siesta: 107 -0.000410 -0.014204 0.040393 siesta: 108 -0.000050 -0.022225 0.018781 siesta: 109 -0.000253 -0.172624 -0.168573 siesta: 110 -0.000028 -0.162632 -0.182856 siesta: 111 -0.000075 -0.171761 -0.168544 siesta: 112 -0.000227 -0.162152 -0.182202 siesta: 113 -0.000756 -0.171108 -0.169377 siesta: 114 -0.000668 -0.162801 -0.182710 siesta: 115 -0.000218 0.056998 -0.209276 siesta: 116 -0.000987 0.080424 -0.203621 siesta: 117 -0.000354 0.056727 -0.208434 siesta: 118 -0.000680 0.078720 -0.204806 siesta: 119 0.000259 0.054516 -0.210102 siesta: 120 -0.000204 0.079983 -0.203318 siesta: 121 -0.000071 0.070751 -0.342404 siesta: 122 -0.000162 0.062226 -0.337714 siesta: 123 -0.000029 0.071697 -0.336835 siesta: 124 0.000215 0.063106 -0.334407 siesta: 125 -0.000007 0.070144 -0.350358 siesta: 126 0.000160 0.060910 -0.349093 siesta: 127 -0.000017 -0.029370 -0.205106 siesta: 128 0.000024 -0.030791 -0.207249 siesta: 129 0.000031 -0.030217 -0.210045 siesta: 130 -0.000049 -0.031252 -0.209456 siesta: 131 -0.000000 -0.028261 -0.196806 siesta: 132 -0.000039 -0.029187 -0.195648 siesta: 133 -0.006698 -0.002907 0.001450 siesta: 134 0.009701 0.000365 -0.015249 siesta: 135 -0.004306 -0.001672 0.008525 siesta: ---------------------------------------- siesta: Tot 0.013117 -0.344413 -0.394132 siesta: Stress tensor (static) (eV/Ang**3): siesta: -0.011082 0.000003 -0.000005 siesta: 0.000003 -0.010619 -0.000440 siesta: -0.000005 -0.000439 -0.005161 siesta: Cell volume = 5301.144543 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: 0.00009752 0.00007474 Ry/Bohr**3 siesta: 0.00895390 0.00686254 eV/Ang**3 siesta: 14.34588492 10.99511404 kBar (Free)E+ p_basis*V_orbitals = -118136.815634 (Free)Eharris+ p_basis*V_orbitals = -118136.816568 siesta: Electric dipole (a.u.) = 0.000000 0.000000 -2.140783 siesta: Electric dipole (Debye) = 0.000000 0.000000 -5.441331 Hirshfeld Net Atomic Populations: Atom # Qatom Species 1 -0.308 O 2 -0.382 O 3 -0.382 O 4 -0.316 O 5 -0.375 O 6 -0.316 O 7 -0.305 O 8 -0.382 O 9 -0.304 O 10 -0.383 O 11 -0.375 O 12 -0.316 O 13 0.375 Zn 14 0.345 Zn 15 0.374 Zn 16 0.345 Zn 17 0.375 Zn 18 0.346 Zn 19 0.349 Zn 20 0.380 Zn 21 0.350 Zn 22 0.375 Zn 23 0.350 Zn 24 0.375 Zn 25 -0.342 O 26 -0.351 O 27 -0.343 O 28 -0.351 O 29 -0.343 O 30 -0.351 O 31 -0.354 O 32 -0.336 O 33 -0.353 O 34 -0.335 O 35 -0.353 O 36 -0.336 O 37 0.341 Zn 38 0.344 Zn 39 0.341 Zn 40 0.344 Zn 41 0.343 Zn 42 0.344 Zn 43 0.341 Zn 44 0.331 Zn 45 0.341 Zn 46 0.331 Zn 47 0.343 Zn 48 0.331 Zn 49 -0.340 O 50 -0.349 O 51 -0.340 O 52 -0.349 O 53 -0.340 O 54 -0.349 O 55 -0.344 O 56 -0.337 O 57 -0.345 O 58 -0.337 O 59 -0.344 O 60 -0.337 O 61 0.334 Zn 62 0.342 Zn 63 0.334 Zn 64 0.342 Zn 65 0.334 Zn 66 0.342 Zn 67 0.342 Zn 68 0.338 Zn 69 0.342 Zn 70 0.338 Zn 71 0.342 Zn 72 0.338 Zn 73 -0.342 O 74 -0.342 O 75 -0.342 O 76 -0.342 O 77 -0.342 O 78 -0.342 O 79 -0.344 O 80 -0.344 O 81 -0.344 O 82 -0.344 O 83 -0.344 O 84 -0.344 O 85 0.327 Zn 86 0.327 Zn 87 0.327 Zn 88 0.327 Zn 89 0.327 Zn 90 0.327 Zn 91 0.358 Zn 92 0.358 Zn 93 0.358 Zn 94 0.358 Zn 95 0.357 Zn 96 0.358 Zn 97 -0.355 O 98 -0.355 O 99 -0.355 O 100 -0.355 O 101 -0.355 O 102 -0.355 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 0.375 Zn 116 0.375 Zn 117 0.375 Zn 118 0.375 Zn 119 0.375 Zn 120 0.375 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 0.342 Al 134 0.349 Al 135 0.331 Al Voronoi Net Atomic Populations: Atom # Qatom Species 1 -0.395 O 2 -0.456 O 3 -0.458 O 4 -0.393 O 5 -0.449 O 6 -0.392 O 7 -0.392 O 8 -0.457 O 9 -0.390 O 10 -0.457 O 11 -0.449 O 12 -0.392 O 13 0.445 Zn 14 0.417 Zn 15 0.446 Zn 16 0.416 Zn 17 0.446 Zn 18 0.417 Zn 19 0.421 Zn 20 0.453 Zn 21 0.423 Zn 22 0.448 Zn 23 0.423 Zn 24 0.448 Zn 25 -0.418 O 26 -0.426 O 27 -0.419 O 28 -0.425 O 29 -0.419 O 30 -0.426 O 31 -0.428 O 32 -0.410 O 33 -0.428 O 34 -0.409 O 35 -0.428 O 36 -0.410 O 37 0.416 Zn 38 0.419 Zn 39 0.416 Zn 40 0.419 Zn 41 0.419 Zn 42 0.419 Zn 43 0.417 Zn 44 0.406 Zn 45 0.417 Zn 46 0.405 Zn 47 0.419 Zn 48 0.406 Zn 49 -0.412 O 50 -0.421 O 51 -0.412 O 52 -0.421 O 53 -0.412 O 54 -0.421 O 55 -0.416 O 56 -0.407 O 57 -0.419 O 58 -0.409 O 59 -0.416 O 60 -0.407 O 61 0.408 Zn 62 0.412 Zn 63 0.408 Zn 64 0.412 Zn 65 0.408 Zn 66 0.412 Zn 67 0.413 Zn 68 0.410 Zn 69 0.413 Zn 70 0.410 Zn 71 0.413 Zn 72 0.410 Zn 73 -0.414 O 74 -0.414 O 75 -0.414 O 76 -0.414 O 77 -0.414 O 78 -0.414 O 79 -0.416 O 80 -0.416 O 81 -0.416 O 82 -0.416 O 83 -0.416 O 84 -0.416 O 85 0.397 Zn 86 0.397 Zn 87 0.396 Zn 88 0.396 Zn 89 0.396 Zn 90 0.396 Zn 91 0.431 Zn 92 0.431 Zn 93 0.431 Zn 94 0.431 Zn 95 0.431 Zn 96 0.431 Zn 97 -0.429 O 98 -0.429 O 99 -0.429 O 100 -0.429 O 101 -0.429 O 102 -0.429 O 103 -0.428 O 104 -0.428 O 105 -0.428 O 106 -0.428 O 107 -0.428 O 108 -0.428 O 109 0.427 Zn 110 0.426 Zn 111 0.427 Zn 112 0.426 Zn 113 0.427 Zn 114 0.426 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 0.437 Al 134 0.445 Al 135 0.423 Al Dipole moment in unit cell = 0.0000 0.0000 -5.4413 D Electric field for dipole correction = 0.000000 0.000000 0.001504 Ry/Bohr/e * Maximum dynamic memory allocated : Node 0 = 379 MB * Maximum dynamic memory allocated : Node 1 = 380 MB * Maximum dynamic memory allocated : Node 2 = 292 MB * Maximum dynamic memory allocated : Node 3 = 291 MB * Maximum dynamic memory allocated : Node 4 = 371 MB * Maximum dynamic memory allocated : Node 5 = 392 MB * Maximum dynamic memory allocated : Node 6 = 286 MB * Maximum dynamic memory allocated : Node 7 = 285 MB * Maximum dynamic memory allocated : Node 8 = 373 MB * Maximum dynamic memory allocated : Node 9 = 379 MB * Maximum dynamic memory allocated : Node 10 = 284 MB * Maximum dynamic memory allocated : Node 11 = 284 MB * Maximum memory occured during cdiag timer: CPU execution times: timer: Routine Calls Time/call Tot.time % timer: siesta 1 493527.366 493527.366 100.00 timer: Setup 1 22.513 22.513 0.00 timer: bands 1 0.017 0.017 0.00 timer: writewave 2 136.972 273.945 0.06 timer: KSV_init 1 0.007 0.007 0.00 timer: IterMD 49 10008.857 490433.990 99.37 timer: hsparse 49 2.340 114.676 0.02 timer: overlap 49 1.084 53.118 0.01 timer: IterSCF 899 530.918 477295.365 96.71 timer: kinefsm 98 0.935 91.621 0.02 timer: nlefsm 98 19.874 1947.625 0.39 timer: DHSCF 949 115.094 109224.188 22.13 timer: DHSCF1 1 3.214 3.214 0.00 timer: DHSCF2 49 100.741 4936.327 1.00 timer: REORD 9601 0.014 130.693 0.03 timer: POISON 998 2.780 2774.599 0.56 timer: DHSCF3 949 106.867 101417.085 20.55 timer: rhoofd 949 22.765 21603.683 4.38 timer: cellXC 949 11.837 11233.562 2.28 timer: vmat 948 40.007 37926.497 7.68 timer: MolMec 98 0.000 0.045 0.00 timer: diagon 899 402.428 361783.190 73.31 timer: c-eigval 4495 24.631 110718.315 22.43 timer: c-buildHS 4495 0.122 549.336 0.11 timer: cdiag 9002 30.903 278192.844 56.37 timer: cdiag1 9002 2.155 19395.812 3.93 timer: cdiag2 9002 10.327 92964.037 18.84 timer: cdiag3 9002 16.852 151703.580 30.74 timer: cdiag4 9000 0.803 7227.198 1.46 timer: c-eigvec 4500 37.388 168248.020 34.09 timer: c-buildD 4495 18.452 82941.604 16.81 timer: DHSCF4 49 57.657 2825.211 0.57 timer: dfscf 49 52.587 2576.770 0.52 timer: overfsm 49 0.742 36.375 0.01 timer: pdos 1 2213.270 2213.270 0.45 timer: optical 1 262.969 262.969 0.05 elaps: ELAPSED times: elaps: Routine Calls Time/call Tot.time % elaps: siesta 1 41206.750 41206.750 100.00 elaps: Setup 1 2.017 2.017 0.00 elaps: bands 1 0.002 0.002 0.00 elaps: writewave 2 11.513 23.025 0.06 elaps: KSV_init 1 0.001 0.001 0.00 elaps: IterMD 49 835.666 40947.615 99.37 elaps: hsparse 49 0.200 9.815 0.02 elaps: overlap 49 0.092 4.529 0.01 elaps: IterSCF 899 44.326 39849.502 96.71 elaps: kinefsm 98 0.080 7.858 0.02 elaps: nlefsm 98 1.786 175.057 0.42 elaps: DHSCF 949 9.803 9302.998 22.58 elaps: DHSCF1 1 0.270 0.270 0.00 elaps: DHSCF2 49 8.400 411.615 1.00 elaps: REORD 9601 0.001 11.027 0.03 elaps: POISON 998 0.232 231.794 0.56 elaps: DHSCF3 949 8.912 8457.253 20.52 elaps: rhoofd 949 3.735 3544.970 8.60 elaps: cellXC 949 0.987 936.248 2.27 elaps: vmat 948 3.336 3162.573 7.67 elaps: MolMec 98 0.000 0.004 0.00 elaps: diagon 899 33.576 30184.527 73.25 elaps: c-eigval 4495 2.054 9233.792 22.41 elaps: c-buildHS 4495 0.011 48.221 0.12 elaps: cdiag 9002 2.565 23090.143 56.03 elaps: cdiag1 9002 0.179 1611.571 3.91 elaps: cdiag2 9002 0.861 7754.534 18.82 elaps: cdiag3 9002 1.406 12653.829 30.71 elaps: cdiag4 9000 0.060 535.704 1.30 elaps: c-eigvec 4500 3.094 13921.707 33.79 elaps: c-buildD 4495 1.560 7014.353 17.02 elaps: DHSCF4 49 8.781 430.283 1.04 elaps: dfscf 49 8.057 394.816 0.96 elaps: overfsm 49 0.064 3.152 0.01 elaps: pdos 1 206.197 206.197 0.50 elaps: optical 1 0.001 0.001 0.00 >> End of run: 8-MAY-2017 11:02:37