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 23:24:20 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input ************************** Dump of input data file **************************** # Created by GDIS version 0.90.0 # SystemLabel pos-4 NumberOfAtoms 134 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 0.477813010 0.421374220 0.378110240 2 0.483395850 0.918818980 0.374569440 2 0.985001400 0.169924030 0.375860140 2 0.984774120 0.670139810 0.375348360 2 0.650360760 0.169961190 0.375880120 2 0.650123120 0.670129700 0.375240980 2 0.817584880 0.421602770 0.376220800 2 0.817611950 0.920974140 0.374526490 2 0.157218370 0.421241280 0.378102630 2 0.151919250 0.918850940 0.374674210 2 0.317703580 0.166784470 0.376066320 2 0.317515160 0.661685490 0.379020460 2 0.649893750 0.338038460 0.367800100 3 0.651184460 0.836945430 0.365751990 3 0.985280110 0.337916240 0.367789520 3 0.984202680 0.837046800 0.365794870 3 0.317689520 0.329596290 0.363962720 3 0.317607960 0.829625400 0.367706340 3 0.484768440 0.086596760 0.365803340 3 0.486005410 0.587552570 0.363734470 3 0.150700500 0.086543040 0.365816370 3 0.149101600 0.587650500 0.363780820 3 0.817613200 0.088195440 0.365752980 3 0.817500640 0.587825870 0.365845030 3 0.650237710 0.330341790 0.323859790 2 0.650904050 0.829348990 0.322467010 2 0.985157400 0.330489960 0.323880810 2 0.984533830 0.829406530 0.322533130 2 0.317687700 0.329649640 0.321947490 2 0.317676990 0.827078930 0.323713130 2 0.484495880 0.080813370 0.322271510 2 0.483331520 0.580277170 0.321676740 2 0.151118430 0.080744030 0.322301410 2 0.152018670 0.580259490 0.321743660 2 0.817595820 0.081210660 0.322273880 2 0.817551490 0.580189460 0.322369580 2 0.817665770 0.411827880 0.309731420 3 0.817742230 0.912989200 0.309449120 3 0.149937380 0.412112240 0.309188430 3 0.152192220 0.912339880 0.309650750 3 0.485514450 0.412151140 0.309205820 3 0.483171850 0.912373350 0.309672280 3 0.650967940 0.164164580 0.308953500 3 0.651473260 0.663085800 0.308683170 3 0.317646140 0.162421110 0.308471020 3 0.317634290 0.663775520 0.307791090 3 0.984448740 0.164161790 0.309083840 3 0.983977300 0.662955330 0.308788840 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 0.316457250 0.499751710 0.410858220 1 0.819005890 0.246611888 0.409201601 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-4 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: 8.80390 8.96502 34.50522 2 1 siesta: 8.90676 19.54850 34.18209 2 2 siesta: 18.14905 3.61525 34.29988 2 3 siesta: 18.14486 14.25768 34.25318 2 4 siesta: 11.98316 3.61604 34.30170 2 5 siesta: 11.97878 14.25746 34.24338 2 6 siesta: 15.06433 8.96989 34.33279 2 7 siesta: 15.06483 19.59435 34.17817 2 8 siesta: 2.89681 8.96219 34.50452 2 9 siesta: 2.79917 19.54918 34.19165 2 10 siesta: 5.85382 3.54845 34.31869 2 11 siesta: 5.85035 14.07781 34.58828 2 12 siesta: 11.97455 7.19200 33.56434 3 13 siesta: 11.99834 17.80658 33.37744 3 14 siesta: 18.15418 7.18940 33.56338 3 15 siesta: 18.13433 17.80874 33.38135 3 16 siesta: 5.85356 7.01238 33.21416 3 17 siesta: 5.85205 17.65084 33.55579 3 18 siesta: 8.93205 1.84240 33.38213 3 19 siesta: 8.95485 12.50058 33.19333 3 20 siesta: 2.77672 1.84126 33.38331 3 21 siesta: 2.74726 12.50266 33.19756 3 22 siesta: 15.06485 1.87642 33.37753 3 23 siesta: 15.06278 12.50639 33.38593 3 24 siesta: 11.98089 7.02825 29.55448 2 25 siesta: 11.99317 17.64496 29.42738 2 26 siesta: 18.15192 7.03140 29.55640 2 27 siesta: 18.14043 17.64619 29.43341 2 28 siesta: 5.85352 7.01352 29.37997 2 29 siesta: 5.85333 17.59667 29.54110 2 30 siesta: 8.92703 1.71936 29.40954 2 31 siesta: 8.90558 12.34579 29.35526 2 32 siesta: 2.78442 1.71788 29.41227 2 33 siesta: 2.80101 12.34541 29.36137 2 34 siesta: 15.06453 1.72781 29.40976 2 35 siesta: 15.06372 12.34392 29.41849 2 36 siesta: 15.06582 8.76192 28.26517 3 37 siesta: 15.06723 19.42447 28.23941 3 38 siesta: 2.76266 8.76797 28.21562 3 39 siesta: 2.80420 19.41065 28.25781 3 40 siesta: 8.94580 8.76880 28.21720 3 41 siesta: 8.90264 19.41136 28.25977 3 42 siesta: 11.99435 3.49271 28.19418 3 43 siesta: 12.00366 14.10760 28.16951 3 44 siesta: 5.85276 3.45562 28.15015 3 45 siesta: 5.85254 14.12227 28.08810 3 46 siesta: 18.13887 3.49265 28.20607 3 47 siesta: 18.13018 14.10482 28.17915 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: 5.83085 10.63256 37.49370 1 133 siesta: 15.09051 5.24684 37.34252 1 134 siesta: System type = slab initatomlists: Number of atoms, orbitals, and projectors: 134 1814 2102 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: 1128.000000 Total ionic charge: 1128.000000 * 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: 804 10884 12612 * Maximum dynamic memory allocated = 4 MB siesta: ============================== Begin CG move = 0 ============================== outcoor: Atomic coordinates (fractional): 0.47781301 0.42137422 0.37811024 2 1 O 0.48339585 0.91881898 0.37456944 2 2 O 0.98500140 0.16992403 0.37586014 2 3 O 0.98477412 0.67013981 0.37534836 2 4 O 0.65036076 0.16996119 0.37588012 2 5 O 0.65012312 0.67012970 0.37524098 2 6 O 0.81758488 0.42160277 0.37622080 2 7 O 0.81761195 0.92097414 0.37452649 2 8 O 0.15721837 0.42124128 0.37810263 2 9 O 0.15191925 0.91885094 0.37467421 2 10 O 0.31770358 0.16678447 0.37606632 2 11 O 0.31751516 0.66168549 0.37902046 2 12 O 0.64989375 0.33803846 0.36780010 3 13 Zn 0.65118446 0.83694543 0.36575199 3 14 Zn 0.98528011 0.33791624 0.36778952 3 15 Zn 0.98420268 0.83704680 0.36579487 3 16 Zn 0.31768952 0.32959629 0.36396272 3 17 Zn 0.31760796 0.82962540 0.36770634 3 18 Zn 0.48476844 0.08659676 0.36580334 3 19 Zn 0.48600541 0.58755257 0.36373447 3 20 Zn 0.15070050 0.08654304 0.36581637 3 21 Zn 0.14910160 0.58765050 0.36378082 3 22 Zn 0.81761320 0.08819544 0.36575298 3 23 Zn 0.81750064 0.58782587 0.36584503 3 24 Zn 0.65023771 0.33034179 0.32385979 2 25 O 0.65090405 0.82934899 0.32246701 2 26 O 0.98515740 0.33048996 0.32388081 2 27 O 0.98453383 0.82940653 0.32253313 2 28 O 0.31768770 0.32964964 0.32194749 2 29 O 0.31767699 0.82707893 0.32371313 2 30 O 0.48449588 0.08081337 0.32227151 2 31 O 0.48333152 0.58027717 0.32167674 2 32 O 0.15111843 0.08074403 0.32230141 2 33 O 0.15201867 0.58025949 0.32174366 2 34 O 0.81759582 0.08121066 0.32227388 2 35 O 0.81755149 0.58018946 0.32236958 2 36 O 0.81766577 0.41182788 0.30973142 3 37 Zn 0.81774223 0.91298920 0.30944912 3 38 Zn 0.14993738 0.41211224 0.30918843 3 39 Zn 0.15219222 0.91233988 0.30965075 3 40 Zn 0.48551445 0.41215114 0.30920582 3 41 Zn 0.48317185 0.91237335 0.30967228 3 42 Zn 0.65096794 0.16416458 0.30895350 3 43 Zn 0.65147326 0.66308580 0.30868317 3 44 Zn 0.31764614 0.16242111 0.30847102 3 45 Zn 0.31763429 0.66377552 0.30779109 3 46 Zn 0.98444874 0.16416179 0.30908384 3 47 Zn 0.98397730 0.66295533 0.30878884 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 0.31645725 0.49975171 0.41085822 1 133 Al 0.81900589 0.24661189 0.40920160 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 = 172 MB stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -12417.172940 siesta: Eions = 140253.829175 siesta: Ena = 12252.789197 siesta: Ekin = 113551.390822 siesta: Enl = -83702.645144 siesta: DEna = -0.003025 siesta: DUscf = 0.000000 siesta: DUext = 0.000000 siesta: Exc = -19886.282577 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -118178.160040 siesta: Etot = -118038.579902 siesta: FreeEng = -118038.579902 siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118178.1600 -118038.5799 -118038.5799 1.8834 -5.8896 timer: Routine,Calls,Time,% = IterSCF 1 720.216 93.71 elaps: Routine,Calls,Wall,% = IterSCF 1 60.345 94.00 Dipole moment in unit cell = -0.0000 0.0000 33.4493 D Electric field for dipole correction = 0.000000 -0.000000 -0.009245 Ry/Bohr/e siesta: 2 -118923.2123 -117883.0529 -117883.0529 26.9572 4.5339 Dipole moment in unit cell = -0.0000 0.0000 0.9897 D Electric field for dipole correction = 0.000000 -0.000000 -0.000274 Ry/Bohr/e siesta: 3 -118137.1491 -118047.3265 -118047.4511 1.7154 -5.6870 Dipole moment in unit cell = -0.0000 0.0000 2.3724 D Electric field for dipole correction = 0.000000 -0.000000 -0.000656 Ry/Bohr/e siesta: 4 -118093.4754 -118053.8146 -118053.8762 1.3097 -4.0881 Dipole moment in unit cell = -0.0000 0.0000 3.1989 D Electric field for dipole correction = 0.000000 -0.000000 -0.000884 Ry/Bohr/e siesta: 5 -118111.5093 -118043.4336 -118043.5032 1.0844 -2.3876 Dipole moment in unit cell = -0.0000 0.0000 2.6088 D Electric field for dipole correction = 0.000000 -0.000000 -0.000721 Ry/Bohr/e siesta: 6 -118111.2035 -118042.4751 -118042.5641 1.0613 -2.3519 Dipole moment in unit cell = -0.0000 0.0000 1.1242 D Electric field for dipole correction = 0.000000 -0.000000 -0.000311 Ry/Bohr/e siesta: 7 -118106.1279 -118041.9773 -118042.0902 0.8287 -2.5065 Dipole moment in unit cell = 0.0000 -0.0000 -0.8842 D Electric field for dipole correction = -0.000000 0.000000 0.000244 Ry/Bohr/e siesta: 8 -118105.4325 -118040.3319 -118040.4373 0.7472 -2.7576 Dipole moment in unit cell = 0.0000 -0.0000 -4.1033 D Electric field for dipole correction = -0.000000 0.000000 0.001134 Ry/Bohr/e siesta: 9 -118104.6443 -118038.3163 -118038.4106 1.3196 -3.2247 Dipole moment in unit cell = 0.0000 -0.0000 -10.6096 D Electric field for dipole correction = -0.000000 0.000000 0.002933 Ry/Bohr/e siesta: 10 -118102.6763 -118037.8632 -118037.9038 0.4921 -3.5661 Dipole moment in unit cell = 0.0000 -0.0000 -13.6321 D Electric field for dipole correction = -0.000000 0.000000 0.003768 Ry/Bohr/e siesta: 11 -118111.5579 -118034.1944 -118034.2019 0.5820 -3.6558 Dipole moment in unit cell = 0.0000 -0.0000 -13.8631 D Electric field for dipole correction = -0.000000 0.000000 0.003832 Ry/Bohr/e siesta: 12 -118111.4288 -118035.2566 -118035.2752 0.8049 -4.2118 Dipole moment in unit cell = 0.0000 -0.0000 -10.1416 D Electric field for dipole correction = -0.000000 0.000000 0.002803 Ry/Bohr/e siesta: 13 -118107.9126 -118035.7172 -118035.7294 0.8225 -5.2898 Dipole moment in unit cell = 0.0000 -0.0000 -4.7236 D Electric field for dipole correction = -0.000000 0.000000 0.001306 Ry/Bohr/e siesta: 14 -118098.4996 -118038.5411 -118038.5474 0.6659 -4.9130 Dipole moment in unit cell = 0.0000 -0.0000 -3.4386 D Electric field for dipole correction = -0.000000 0.000000 0.000950 Ry/Bohr/e siesta: 15 -118096.1608 -118039.4558 -118039.5024 0.6038 -4.8381 Dipole moment in unit cell = 0.0000 -0.0000 -3.9844 D Electric field for dipole correction = -0.000000 0.000000 0.001101 Ry/Bohr/e siesta: 16 -118096.1190 -118039.4540 -118039.5369 0.6262 -4.8731 Dipole moment in unit cell = 0.0000 -0.0000 -4.5479 D Electric field for dipole correction = -0.000000 0.000000 0.001257 Ry/Bohr/e siesta: 17 -118095.4544 -118039.6831 -118039.7263 0.6324 -4.9675 Dipole moment in unit cell = 0.0000 -0.0000 -11.1054 D Electric field for dipole correction = -0.000000 0.000000 0.003070 Ry/Bohr/e siesta: 18 -118089.3066 -118043.4640 -118043.5059 0.5922 -4.8126 Dipole moment in unit cell = 0.0000 -0.0000 -10.7315 D Electric field for dipole correction = -0.000000 0.000000 0.002966 Ry/Bohr/e siesta: 19 -118085.8835 -118045.1441 -118045.1441 0.4359 -4.6367 Dipole moment in unit cell = 0.0000 -0.0000 -10.9091 D Electric field for dipole correction = -0.000000 0.000000 0.003015 Ry/Bohr/e siesta: 20 -118086.6238 -118045.4161 -118045.4164 0.4915 -4.6872 Dipole moment in unit cell = 0.0000 -0.0000 -9.2700 D Electric field for dipole correction = -0.000000 0.000000 0.002562 Ry/Bohr/e siesta: 21 -118085.0087 -118051.7181 -118051.7181 0.4039 -4.8135 Dipole moment in unit cell = 0.0000 -0.0000 -9.2858 D Electric field for dipole correction = -0.000000 0.000000 0.002567 Ry/Bohr/e siesta: 22 -118085.5091 -118051.5677 -118051.5715 0.4425 -4.8504 Dipole moment in unit cell = 0.0000 -0.0000 -8.8122 D Electric field for dipole correction = -0.000000 0.000000 0.002436 Ry/Bohr/e siesta: 23 -118085.0694 -118051.5850 -118051.5859 0.3797 -4.9005 Dipole moment in unit cell = 0.0000 -0.0000 -8.5444 D Electric field for dipole correction = -0.000000 0.000000 0.002362 Ry/Bohr/e siesta: 24 -118084.4134 -118051.8627 -118051.8647 0.3325 -4.8886 Dipole moment in unit cell = 0.0000 -0.0000 -7.8289 D Electric field for dipole correction = -0.000000 0.000000 0.002164 Ry/Bohr/e siesta: 25 -118084.3319 -118052.0707 -118052.0823 0.3481 -5.0049 Dipole moment in unit cell = 0.0000 -0.0000 -6.4335 D Electric field for dipole correction = -0.000000 0.000000 0.001778 Ry/Bohr/e siesta: 26 -118083.8578 -118052.5181 -118052.5359 0.4457 -5.1484 Dipole moment in unit cell = 0.0000 -0.0000 -7.5099 D Electric field for dipole correction = -0.000000 0.000000 0.002076 Ry/Bohr/e siesta: 27 -118083.7527 -118052.7012 -118052.7632 0.3035 -4.9841 Dipole moment in unit cell = 0.0000 -0.0000 -7.0735 D Electric field for dipole correction = -0.000000 0.000000 0.001955 Ry/Bohr/e siesta: 28 -118083.4972 -118054.3206 -118054.3592 0.2876 -4.9390 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: 29 -118083.0222 -118056.6377 -118056.6610 0.7810 -5.2125 Dipole moment in unit cell = 0.0000 -0.0000 -5.8407 D Electric field for dipole correction = -0.000000 0.000000 0.001614 Ry/Bohr/e siesta: 30 -118083.0557 -118055.9510 -118056.0182 0.3096 -5.1464 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: 31 -118083.1058 -118056.7719 -118056.8253 0.2747 -5.0865 Dipole moment in unit cell = 0.0000 -0.0000 -5.6481 D Electric field for dipole correction = -0.000000 0.000000 0.001561 Ry/Bohr/e siesta: 32 -118083.2860 -118055.9778 -118056.0144 0.2832 -5.1228 Dipole moment in unit cell = 0.0000 -0.0000 -5.4314 D Electric field for dipole correction = -0.000000 0.000000 0.001501 Ry/Bohr/e siesta: 33 -118083.1178 -118056.4017 -118056.4191 0.2808 -5.1357 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: 34 -118082.7268 -118057.1352 -118057.1670 0.7988 -5.1169 Dipole moment in unit cell = 0.0000 -0.0000 -3.8881 D Electric field for dipole correction = -0.000000 0.000000 0.001075 Ry/Bohr/e siesta: 35 -118082.8257 -118057.5249 -118057.5797 0.8314 -5.1581 Dipole moment in unit cell = 0.0000 -0.0000 -5.1320 D Electric field for dipole correction = -0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 36 -118082.3566 -118056.4032 -118056.4813 0.3013 -5.0995 Dipole moment in unit cell = 0.0000 -0.0000 -5.1066 D Electric field for dipole correction = -0.000000 0.000000 0.001411 Ry/Bohr/e siesta: 37 -118082.2680 -118056.7125 -118056.8059 0.4680 -5.0898 Dipole moment in unit cell = 0.0000 -0.0000 -5.6718 D Electric field for dipole correction = -0.000000 0.000000 0.001568 Ry/Bohr/e siesta: 38 -118082.5975 -118057.3072 -118057.4071 0.2751 -5.0480 Dipole moment in unit cell = 0.0000 -0.0000 -6.0081 D Electric field for dipole correction = -0.000000 0.000000 0.001661 Ry/Bohr/e siesta: 39 -118082.4758 -118059.4880 -118059.5403 0.2681 -4.9720 Dipole moment in unit cell = 0.0000 -0.0000 -6.0356 D Electric field for dipole correction = -0.000000 0.000000 0.001668 Ry/Bohr/e siesta: 40 -118082.4522 -118059.3376 -118059.4065 0.2685 -4.9665 Dipole moment in unit cell = 0.0000 -0.0000 -6.1203 D Electric field for dipole correction = -0.000000 0.000000 0.001692 Ry/Bohr/e siesta: 41 -118082.5839 -118059.0513 -118059.1201 0.2706 -4.9796 Dipole moment in unit cell = 0.0000 -0.0000 -6.1200 D Electric field for dipole correction = -0.000000 0.000000 0.001692 Ry/Bohr/e siesta: 42 -118082.6750 -118059.0380 -118059.0903 0.2686 -4.9932 Dipole moment in unit cell = 0.0000 -0.0000 -5.9684 D Electric field for dipole correction = -0.000000 0.000000 0.001650 Ry/Bohr/e siesta: 43 -118082.6160 -118060.2752 -118060.3246 0.3674 -4.9963 Dipole moment in unit cell = 0.0000 -0.0000 -5.7552 D Electric field for dipole correction = -0.000000 0.000000 0.001591 Ry/Bohr/e siesta: 44 -118082.4644 -118060.3780 -118060.4433 0.4589 -4.9962 Dipole moment in unit cell = 0.0000 -0.0000 -5.7819 D Electric field for dipole correction = -0.000000 0.000000 0.001598 Ry/Bohr/e siesta: 45 -118082.4819 -118061.2903 -118061.3817 0.4346 -4.9791 Dipole moment in unit cell = 0.0000 -0.0000 -7.0053 D Electric field for dipole correction = -0.000000 0.000000 0.001936 Ry/Bohr/e siesta: 46 -118082.3440 -118063.6611 -118063.7540 0.2764 -4.7873 Dipole moment in unit cell = 0.0000 -0.0000 -7.8569 D Electric field for dipole correction = -0.000000 0.000000 0.002172 Ry/Bohr/e siesta: 47 -118082.2008 -118069.6506 -118069.7224 0.3920 -4.6266 Dipole moment in unit cell = 0.0000 -0.0000 -7.2540 D Electric field for dipole correction = -0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 48 -118082.1354 -118069.7117 -118069.7887 0.2714 -4.7321 Dipole moment in unit cell = 0.0000 -0.0000 -7.1924 D Electric field for dipole correction = -0.000000 0.000000 0.001988 Ry/Bohr/e siesta: 49 -118082.1327 -118070.3297 -118070.4184 0.2659 -4.7407 Dipole moment in unit cell = 0.0000 -0.0000 -7.2409 D Electric field for dipole correction = -0.000000 0.000000 0.002001 Ry/Bohr/e siesta: 50 -118082.1923 -118072.4898 -118072.5797 0.2885 -4.7287 Dipole moment in unit cell = 0.0000 -0.0000 -7.0328 D Electric field for dipole correction = -0.000000 0.000000 0.001944 Ry/Bohr/e siesta: 51 -118082.1590 -118071.5689 -118071.6557 0.3005 -4.7550 Dipole moment in unit cell = 0.0000 -0.0000 -8.1641 D Electric field for dipole correction = -0.000000 0.000000 0.002257 Ry/Bohr/e siesta: 52 -118082.2737 -118072.9040 -118072.9885 0.1988 -4.5954 Dipole moment in unit cell = 0.0000 -0.0000 -8.0097 D Electric field for dipole correction = -0.000000 0.000000 0.002214 Ry/Bohr/e siesta: 53 -118082.2778 -118073.2911 -118073.3730 0.1972 -4.6222 Dipole moment in unit cell = 0.0000 -0.0000 -8.1187 D Electric field for dipole correction = -0.000000 0.000000 0.002244 Ry/Bohr/e siesta: 54 -118082.2642 -118073.7805 -118073.8639 0.1944 -4.5985 Dipole moment in unit cell = 0.0000 -0.0000 -8.0704 D Electric field for dipole correction = -0.000000 0.000000 0.002231 Ry/Bohr/e siesta: 55 -118082.1535 -118075.6367 -118075.7243 0.1830 -4.5774 Dipole moment in unit cell = 0.0000 -0.0000 -7.6788 D Electric field for dipole correction = -0.000000 0.000000 0.002122 Ry/Bohr/e siesta: 56 -118082.0410 -118076.6681 -118076.7684 0.1744 -4.6079 Dipole moment in unit cell = 0.0000 -0.0000 -7.7652 D Electric field for dipole correction = -0.000000 0.000000 0.002146 Ry/Bohr/e siesta: 57 -118082.0610 -118076.9847 -118077.0937 0.1728 -4.5931 Dipole moment in unit cell = 0.0000 -0.0000 -7.0903 D Electric field for dipole correction = -0.000000 0.000000 0.001960 Ry/Bohr/e siesta: 58 -118081.9549 -118079.7140 -118079.8146 0.1647 -4.6511 Dipole moment in unit cell = 0.0000 -0.0000 -6.6676 D Electric field for dipole correction = -0.000000 0.000000 0.001843 Ry/Bohr/e siesta: 59 -118081.8380 -118079.1091 -118079.2205 0.1823 -4.7058 Dipole moment in unit cell = 0.0000 -0.0000 -6.7190 D Electric field for dipole correction = -0.000000 0.000000 0.001857 Ry/Bohr/e siesta: 60 -118081.8426 -118078.0886 -118078.2022 0.1179 -4.7123 Dipole moment in unit cell = 0.0000 -0.0000 -6.8828 D Electric field for dipole correction = -0.000000 0.000000 0.001902 Ry/Bohr/e siesta: 61 -118081.8221 -118077.0559 -118077.1645 0.1344 -4.6882 Dipole moment in unit cell = 0.0000 -0.0000 -6.3996 D Electric field for dipole correction = -0.000000 0.000000 0.001769 Ry/Bohr/e siesta: 62 -118081.8209 -118076.7363 -118076.8403 0.1362 -4.7574 Dipole moment in unit cell = 0.0000 -0.0000 -6.9120 D Electric field for dipole correction = -0.000000 0.000000 0.001910 Ry/Bohr/e siesta: 63 -118081.8538 -118077.5287 -118077.6338 0.1328 -4.6870 Dipole moment in unit cell = 0.0000 -0.0000 -7.1687 D Electric field for dipole correction = -0.000000 0.000000 0.001981 Ry/Bohr/e siesta: 64 -118081.8309 -118078.5340 -118078.6382 0.1334 -4.6278 Dipole moment in unit cell = 0.0000 -0.0000 -7.1469 D Electric field for dipole correction = -0.000000 0.000000 0.001975 Ry/Bohr/e siesta: 65 -118081.8343 -118078.4289 -118078.5308 0.1333 -4.6270 Dipole moment in unit cell = 0.0000 -0.0000 -7.1026 D Electric field for dipole correction = -0.000000 0.000000 0.001963 Ry/Bohr/e siesta: 66 -118081.7997 -118078.6396 -118078.7415 0.1210 -4.6433 Dipole moment in unit cell = 0.0000 -0.0000 -6.9299 D Electric field for dipole correction = -0.000000 0.000000 0.001915 Ry/Bohr/e siesta: 67 -118081.7606 -118079.4887 -118079.5932 0.0974 -4.6526 Dipole moment in unit cell = 0.0000 -0.0000 -6.9246 D Electric field for dipole correction = -0.000000 0.000000 0.001914 Ry/Bohr/e siesta: 68 -118081.7675 -118079.6017 -118079.7129 0.0989 -4.6574 Dipole moment in unit cell = 0.0000 -0.0000 -6.9740 D Electric field for dipole correction = -0.000000 0.000000 0.001928 Ry/Bohr/e siesta: 69 -118081.7898 -118079.1302 -118079.2430 0.1032 -4.6538 Dipole moment in unit cell = 0.0000 -0.0000 -6.9256 D Electric field for dipole correction = -0.000000 0.000000 0.001914 Ry/Bohr/e siesta: 70 -118081.7709 -118079.2299 -118079.3421 0.1178 -4.6654 Dipole moment in unit cell = 0.0000 -0.0000 -6.9443 D Electric field for dipole correction = -0.000000 0.000000 0.001919 Ry/Bohr/e siesta: 71 -118081.7606 -118080.7761 -118080.8764 0.1002 -4.6572 Dipole moment in unit cell = 0.0000 -0.0000 -6.8086 D Electric field for dipole correction = -0.000000 0.000000 0.001882 Ry/Bohr/e siesta: 72 -118081.7573 -118081.3084 -118081.4127 0.1026 -4.6602 Dipole moment in unit cell = 0.0000 -0.0000 -6.5243 D Electric field for dipole correction = -0.000000 0.000000 0.001803 Ry/Bohr/e siesta: 73 -118081.7412 -118080.3898 -118080.4911 0.1088 -4.7044 Dipole moment in unit cell = 0.0000 -0.0000 -6.5875 D Electric field for dipole correction = -0.000000 0.000000 0.001821 Ry/Bohr/e siesta: 74 -118081.7697 -118081.2691 -118081.3702 0.0994 -4.7009 Dipole moment in unit cell = 0.0000 -0.0000 -6.7455 D Electric field for dipole correction = -0.000000 0.000000 0.001864 Ry/Bohr/e siesta: 75 -118081.7412 -118081.0014 -118081.1034 0.0998 -4.6726 Dipole moment in unit cell = 0.0000 -0.0000 -6.6915 D Electric field for dipole correction = -0.000000 0.000000 0.001850 Ry/Bohr/e siesta: 76 -118081.7292 -118081.0137 -118081.1162 0.0961 -4.6790 Dipole moment in unit cell = 0.0000 -0.0000 -6.4351 D Electric field for dipole correction = -0.000000 0.000000 0.001779 Ry/Bohr/e siesta: 77 -118081.6980 -118079.4298 -118079.5330 0.0995 -4.7079 Dipole moment in unit cell = 0.0000 -0.0000 -6.3327 D Electric field for dipole correction = -0.000000 0.000000 0.001750 Ry/Bohr/e siesta: 78 -118081.6874 -118079.8707 -118079.9738 0.0944 -4.7125 Dipole moment in unit cell = 0.0000 -0.0000 -6.3568 D Electric field for dipole correction = -0.000000 0.000000 0.001757 Ry/Bohr/e siesta: 79 -118081.6940 -118079.8971 -118080.0001 0.0915 -4.7009 Dipole moment in unit cell = 0.0000 -0.0000 -6.3131 D Electric field for dipole correction = -0.000000 0.000000 0.001745 Ry/Bohr/e siesta: 80 -118081.6752 -118080.3149 -118080.4194 0.0932 -4.7057 Dipole moment in unit cell = 0.0000 -0.0000 -6.0917 D Electric field for dipole correction = -0.000000 0.000000 0.001684 Ry/Bohr/e siesta: 81 -118081.6565 -118080.5617 -118080.6665 0.0775 -4.7351 Dipole moment in unit cell = 0.0000 -0.0000 -6.0666 D Electric field for dipole correction = -0.000000 0.000000 0.001677 Ry/Bohr/e siesta: 82 -118081.6551 -118080.5051 -118080.6130 0.0780 -4.7385 Dipole moment in unit cell = 0.0000 -0.0000 -6.1786 D Electric field for dipole correction = -0.000000 0.000000 0.001708 Ry/Bohr/e siesta: 83 -118081.6644 -118080.4946 -118080.6023 0.0828 -4.7265 Dipole moment in unit cell = 0.0000 -0.0000 -6.1391 D Electric field for dipole correction = -0.000000 0.000000 0.001697 Ry/Bohr/e siesta: 84 -118081.6641 -118079.7800 -118079.8865 0.0901 -4.7402 Dipole moment in unit cell = 0.0000 -0.0000 -5.9744 D Electric field for dipole correction = -0.000000 0.000000 0.001651 Ry/Bohr/e siesta: 85 -118081.6630 -118080.2716 -118080.3775 0.0818 -4.7612 Dipole moment in unit cell = 0.0000 -0.0000 -6.1620 D Electric field for dipole correction = -0.000000 0.000000 0.001703 Ry/Bohr/e siesta: 86 -118081.6575 -118080.0021 -118080.1090 0.0790 -4.7324 Dipole moment in unit cell = 0.0000 -0.0000 -6.0902 D Electric field for dipole correction = -0.000000 0.000000 0.001683 Ry/Bohr/e siesta: 87 -118081.6588 -118080.3365 -118080.4447 0.0786 -4.7389 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: 88 -118081.6568 -118080.4330 -118080.5409 0.0776 -4.7383 Dipole moment in unit cell = 0.0000 -0.0000 -6.3286 D Electric field for dipole correction = -0.000000 0.000000 0.001749 Ry/Bohr/e siesta: 89 -118081.6684 -118081.0408 -118081.1489 0.0827 -4.6995 Dipole moment in unit cell = 0.0000 -0.0000 -6.1368 D Electric field for dipole correction = -0.000000 0.000000 0.001696 Ry/Bohr/e siesta: 90 -118081.6592 -118080.5481 -118080.6567 0.0782 -4.7375 Dipole moment in unit cell = 0.0000 -0.0000 -5.8275 D Electric field for dipole correction = -0.000000 0.000000 0.001611 Ry/Bohr/e siesta: 91 -118081.6454 -118079.8685 -118079.9766 0.0914 -4.7857 Dipole moment in unit cell = 0.0000 -0.0000 -6.0903 D Electric field for dipole correction = -0.000000 0.000000 0.001683 Ry/Bohr/e siesta: 92 -118081.6551 -118080.5482 -118080.6581 0.0781 -4.7355 Dipole moment in unit cell = 0.0000 -0.0000 -6.1199 D Electric field for dipole correction = -0.000000 0.000000 0.001692 Ry/Bohr/e siesta: 93 -118081.6651 -118081.1658 -118081.2746 0.0711 -4.7496 Dipole moment in unit cell = 0.0000 -0.0000 -6.1637 D Electric field for dipole correction = -0.000000 0.000000 0.001704 Ry/Bohr/e siesta: 94 -118081.6763 -118080.7769 -118080.8855 0.0711 -4.7579 Dipole moment in unit cell = 0.0000 -0.0000 -6.1344 D Electric field for dipole correction = -0.000000 0.000000 0.001696 Ry/Bohr/e siesta: 95 -118081.6696 -118081.1129 -118081.2212 0.0733 -4.7607 Dipole moment in unit cell = 0.0000 -0.0000 -6.2440 D Electric field for dipole correction = -0.000000 0.000000 0.001726 Ry/Bohr/e siesta: 96 -118081.6638 -118081.4903 -118081.6003 0.0743 -4.7385 Dipole moment in unit cell = 0.0000 -0.0000 -6.3283 D Electric field for dipole correction = -0.000000 0.000000 0.001749 Ry/Bohr/e siesta: 97 -118081.6622 -118081.1820 -118081.2928 0.0730 -4.7284 Dipole moment in unit cell = 0.0000 -0.0000 -6.2760 D Electric field for dipole correction = -0.000000 0.000000 0.001735 Ry/Bohr/e siesta: 98 -118081.6588 -118081.4910 -118081.6019 0.0736 -4.7329 Dipole moment in unit cell = 0.0000 -0.0000 -6.0586 D Electric field for dipole correction = -0.000000 0.000000 0.001675 Ry/Bohr/e siesta: 99 -118081.6338 -118082.5435 -118082.6544 0.0723 -4.7492 Dipole moment in unit cell = 0.0000 -0.0000 -6.0260 D Electric field for dipole correction = -0.000000 0.000000 0.001666 Ry/Bohr/e siesta: 100 -118081.6372 -118082.0378 -118082.1501 0.0630 -4.7607 Dipole moment in unit cell = 0.0000 -0.0000 -5.9006 D Electric field for dipole correction = -0.000000 0.000000 0.001631 Ry/Bohr/e siesta: 101 -118081.6184 -118081.9655 -118082.0761 0.0758 -4.7650 Dipole moment in unit cell = 0.0000 -0.0000 -5.8459 D Electric field for dipole correction = -0.000000 0.000000 0.001616 Ry/Bohr/e siesta: 102 -118081.6220 -118081.5151 -118081.6283 0.0717 -4.7803 Dipole moment in unit cell = 0.0000 -0.0000 -5.9715 D Electric field for dipole correction = -0.000000 0.000000 0.001651 Ry/Bohr/e siesta: 103 -118081.6291 -118082.0410 -118082.1531 0.0709 -4.7635 Dipole moment in unit cell = 0.0000 -0.0000 -5.9463 D Electric field for dipole correction = -0.000000 0.000000 0.001644 Ry/Bohr/e siesta: 104 -118081.6254 -118081.9432 -118082.0554 0.0707 -4.7656 Dipole moment in unit cell = 0.0000 -0.0000 -5.9577 D Electric field for dipole correction = -0.000000 0.000000 0.001647 Ry/Bohr/e siesta: 105 -118081.6261 -118081.9329 -118082.0452 0.0701 -4.7641 Dipole moment in unit cell = 0.0000 -0.0000 -5.8597 D Electric field for dipole correction = -0.000000 0.000000 0.001620 Ry/Bohr/e siesta: 106 -118081.6260 -118081.5408 -118081.6529 0.0696 -4.7838 Dipole moment in unit cell = 0.0000 -0.0000 -6.0346 D Electric field for dipole correction = -0.000000 0.000000 0.001668 Ry/Bohr/e siesta: 107 -118081.6283 -118081.6053 -118081.7172 0.0695 -4.7483 Dipole moment in unit cell = 0.0000 -0.0000 -5.9246 D Electric field for dipole correction = -0.000000 0.000000 0.001638 Ry/Bohr/e siesta: 108 -118081.6263 -118082.0286 -118082.1407 0.0717 -4.7656 Dipole moment in unit cell = 0.0000 -0.0000 -5.9435 D Electric field for dipole correction = -0.000000 0.000000 0.001643 Ry/Bohr/e siesta: 109 -118081.6232 -118082.0771 -118082.1890 0.0707 -4.7623 Dipole moment in unit cell = 0.0000 -0.0000 -6.1075 D Electric field for dipole correction = -0.000000 0.000000 0.001688 Ry/Bohr/e siesta: 110 -118081.6308 -118082.0800 -118082.1923 0.0810 -4.7363 Dipole moment in unit cell = 0.0000 -0.0000 -5.9449 D Electric field for dipole correction = -0.000000 0.000000 0.001643 Ry/Bohr/e siesta: 111 -118081.6243 -118081.9168 -118082.0286 0.0705 -4.7663 Dipole moment in unit cell = 0.0000 -0.0000 -5.9260 D Electric field for dipole correction = -0.000000 0.000000 0.001638 Ry/Bohr/e siesta: 112 -118081.6213 -118082.0413 -118082.1542 0.0701 -4.7641 Dipole moment in unit cell = 0.0000 -0.0000 -5.9334 D Electric field for dipole correction = -0.000000 0.000000 0.001640 Ry/Bohr/e siesta: 113 -118081.6222 -118082.0321 -118082.1450 0.0701 -4.7642 Dipole moment in unit cell = 0.0000 -0.0000 -5.8076 D Electric field for dipole correction = -0.000000 0.000000 0.001605 Ry/Bohr/e siesta: 114 -118081.6144 -118081.5669 -118081.6797 0.0721 -4.7803 Dipole moment in unit cell = 0.0000 -0.0000 -5.7746 D Electric field for dipole correction = -0.000000 0.000000 0.001596 Ry/Bohr/e siesta: 115 -118081.6106 -118081.3728 -118081.4859 0.0768 -4.7842 Dipole moment in unit cell = 0.0000 -0.0000 -5.4499 D Electric field for dipole correction = -0.000000 0.000000 0.001506 Ry/Bohr/e siesta: 116 -118081.6001 -118081.9534 -118082.0666 0.0791 -4.8268 Dipole moment in unit cell = 0.0000 -0.0000 -5.7461 D Electric field for dipole correction = -0.000000 0.000000 0.001588 Ry/Bohr/e siesta: 117 -118081.6133 -118081.7068 -118081.8239 0.0773 -4.7879 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: 118 -118081.5985 -118081.4161 -118081.5306 0.0642 -4.8085 Dipole moment in unit cell = 0.0000 -0.0000 -5.5722 D Electric field for dipole correction = -0.000000 0.000000 0.001540 Ry/Bohr/e siesta: 119 -118081.6008 -118081.6773 -118081.7910 0.0667 -4.8113 Dipole moment in unit cell = 0.0000 -0.0000 -5.5937 D Electric field for dipole correction = -0.000000 0.000000 0.001546 Ry/Bohr/e siesta: 120 -118081.5989 -118081.5442 -118081.6573 0.0660 -4.8037 Dipole moment in unit cell = 0.0000 -0.0000 -5.6833 D Electric field for dipole correction = -0.000000 0.000000 0.001571 Ry/Bohr/e siesta: 121 -118081.5972 -118081.8400 -118081.9531 0.0712 -4.7893 Dipole moment in unit cell = 0.0000 -0.0000 -5.6894 D Electric field for dipole correction = -0.000000 0.000000 0.001573 Ry/Bohr/e siesta: 122 -118081.5976 -118080.8416 -118080.9545 0.0662 -4.7930 Dipole moment in unit cell = 0.0000 -0.0000 -5.6478 D Electric field for dipole correction = -0.000000 0.000000 0.001561 Ry/Bohr/e siesta: 123 -118081.6052 -118081.4643 -118081.5781 0.0683 -4.8097 Dipole moment in unit cell = 0.0000 -0.0000 -5.5909 D Electric field for dipole correction = -0.000000 0.000000 0.001545 Ry/Bohr/e siesta: 124 -118081.5938 -118081.7973 -118081.9106 0.0653 -4.8001 Dipole moment in unit cell = 0.0000 -0.0000 -5.5431 D Electric field for dipole correction = -0.000000 0.000000 0.001532 Ry/Bohr/e siesta: 125 -118081.5904 -118082.2068 -118082.3205 0.0642 -4.8040 Dipole moment in unit cell = 0.0000 -0.0000 -5.5514 D Electric field for dipole correction = -0.000000 0.000000 0.001534 Ry/Bohr/e siesta: 126 -118081.5906 -118082.6846 -118082.7992 0.0589 -4.7953 Dipole moment in unit cell = 0.0000 -0.0000 -5.5311 D Electric field for dipole correction = -0.000000 0.000000 0.001529 Ry/Bohr/e siesta: 127 -118081.5886 -118082.5514 -118082.6660 0.0618 -4.7984 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: 128 -118081.5852 -118082.3063 -118082.4205 0.0683 -4.7989 Dipole moment in unit cell = 0.0000 -0.0000 -5.5159 D Electric field for dipole correction = -0.000000 0.000000 0.001525 Ry/Bohr/e siesta: 129 -118081.5883 -118082.5205 -118082.6346 0.0620 -4.7997 Dipole moment in unit cell = 0.0000 -0.0000 -5.4623 D Electric field for dipole correction = -0.000000 0.000000 0.001510 Ry/Bohr/e siesta: 130 -118081.5882 -118082.9033 -118083.0176 0.0635 -4.8073 Dipole moment in unit cell = 0.0000 -0.0000 -5.5401 D Electric field for dipole correction = -0.000000 0.000000 0.001531 Ry/Bohr/e siesta: 131 -118081.5881 -118082.6457 -118082.7604 0.0617 -4.7985 Dipole moment in unit cell = 0.0000 -0.0000 -5.5850 D Electric field for dipole correction = -0.000000 0.000000 0.001544 Ry/Bohr/e siesta: 132 -118081.5865 -118082.9231 -118083.0377 0.0638 -4.7879 Dipole moment in unit cell = 0.0000 -0.0000 -5.5009 D Electric field for dipole correction = -0.000000 0.000000 0.001520 Ry/Bohr/e siesta: 133 -118081.5791 -118082.4375 -118082.5516 0.0623 -4.7850 Dipole moment in unit cell = 0.0000 -0.0000 -5.5789 D Electric field for dipole correction = -0.000000 0.000000 0.001542 Ry/Bohr/e siesta: 134 -118081.5938 -118081.9575 -118082.0718 0.0635 -4.8061 Dipole moment in unit cell = 0.0000 -0.0000 -5.3540 D Electric field for dipole correction = -0.000000 0.000000 0.001480 Ry/Bohr/e siesta: 135 -118081.5807 -118082.8776 -118082.9923 0.0697 -4.8174 Dipole moment in unit cell = 0.0000 -0.0000 -5.5408 D Electric field for dipole correction = -0.000000 0.000000 0.001531 Ry/Bohr/e siesta: 136 -118081.5866 -118082.4376 -118082.5537 0.0636 -4.7953 Dipole moment in unit cell = 0.0000 -0.0000 -5.4953 D Electric field for dipole correction = -0.000000 0.000000 0.001519 Ry/Bohr/e siesta: 137 -118081.5847 -118083.3137 -118083.4281 0.0628 -4.7892 Dipole moment in unit cell = 0.0000 -0.0000 -5.5662 D Electric field for dipole correction = -0.000000 0.000000 0.001539 Ry/Bohr/e siesta: 138 -118081.5923 -118082.7907 -118082.9074 0.0613 -4.7910 Dipole moment in unit cell = 0.0000 -0.0000 -5.4508 D Electric field for dipole correction = -0.000000 0.000000 0.001507 Ry/Bohr/e siesta: 139 -118081.5763 -118082.5379 -118082.6519 0.0681 -4.7912 Dipole moment in unit cell = 0.0000 -0.0000 -5.4936 D Electric field for dipole correction = -0.000000 0.000000 0.001518 Ry/Bohr/e siesta: 140 -118081.5780 -118082.7778 -118082.8932 0.0641 -4.7884 Dipole moment in unit cell = 0.0000 -0.0000 -5.5794 D Electric field for dipole correction = -0.000000 0.000000 0.001542 Ry/Bohr/e siesta: 141 -118081.5791 -118082.1602 -118082.2757 0.0633 -4.7796 Dipole moment in unit cell = 0.0000 -0.0000 -5.5344 D Electric field for dipole correction = -0.000000 0.000000 0.001530 Ry/Bohr/e siesta: 142 -118081.5802 -118082.6763 -118082.7916 0.0739 -4.7849 Dipole moment in unit cell = 0.0000 -0.0000 -5.3166 D Electric field for dipole correction = -0.000000 0.000000 0.001470 Ry/Bohr/e siesta: 143 -118081.5753 -118082.2477 -118082.3631 0.0525 -4.8110 Dipole moment in unit cell = 0.0000 -0.0000 -5.2934 D Electric field for dipole correction = -0.000000 0.000000 0.001463 Ry/Bohr/e siesta: 144 -118081.5729 -118082.2728 -118082.3878 0.0517 -4.8072 Dipole moment in unit cell = 0.0000 -0.0000 -5.2956 D Electric field for dipole correction = -0.000000 0.000000 0.001464 Ry/Bohr/e siesta: 145 -118081.5733 -118082.1256 -118082.2405 0.0511 -4.8076 Dipole moment in unit cell = 0.0000 -0.0000 -5.3394 D Electric field for dipole correction = -0.000000 0.000000 0.001476 Ry/Bohr/e siesta: 146 -118081.5735 -118082.0743 -118082.1890 0.0501 -4.8039 Dipole moment in unit cell = 0.0000 -0.0000 -5.2572 D Electric field for dipole correction = -0.000000 0.000000 0.001453 Ry/Bohr/e siesta: 147 -118081.5728 -118081.9573 -118082.0719 0.0527 -4.8110 Dipole moment in unit cell = 0.0000 -0.0000 -5.0655 D Electric field for dipole correction = -0.000000 0.000000 0.001400 Ry/Bohr/e siesta: 148 -118081.5723 -118082.5535 -118082.6686 0.0521 -4.8321 Dipole moment in unit cell = 0.0000 -0.0000 -5.2309 D Electric field for dipole correction = -0.000000 0.000000 0.001446 Ry/Bohr/e siesta: 149 -118081.5811 -118082.7360 -118082.8542 0.0503 -4.8056 Dipole moment in unit cell = 0.0000 -0.0000 -5.2507 D Electric field for dipole correction = -0.000000 0.000000 0.001451 Ry/Bohr/e siesta: 150 -118081.5725 -118082.3017 -118082.4166 0.0510 -4.8165 Dipole moment in unit cell = 0.0000 -0.0000 -5.1754 D Electric field for dipole correction = -0.000000 0.000000 0.001430 Ry/Bohr/e siesta: 151 -118081.5712 -118081.7505 -118081.8663 0.0582 -4.8309 Dipole moment in unit cell = 0.0000 -0.0000 -5.3252 D Electric field for dipole correction = -0.000000 0.000000 0.001472 Ry/Bohr/e siesta: 152 -118081.5710 -118082.1578 -118082.2736 0.0502 -4.8000 Dipole moment in unit cell = 0.0000 -0.0000 -5.3621 D Electric field for dipole correction = -0.000000 0.000000 0.001482 Ry/Bohr/e siesta: 153 -118081.5687 -118082.4912 -118082.6067 0.0594 -4.7930 Dipole moment in unit cell = 0.0000 -0.0000 -5.3058 D Electric field for dipole correction = -0.000000 0.000000 0.001467 Ry/Bohr/e siesta: 154 -118081.5719 -118082.2083 -118082.3237 0.0507 -4.8062 Dipole moment in unit cell = 0.0000 -0.0000 -5.3218 D Electric field for dipole correction = -0.000000 0.000000 0.001471 Ry/Bohr/e siesta: 155 -118081.5727 -118081.8799 -118081.9953 0.0495 -4.8070 Dipole moment in unit cell = 0.0000 -0.0000 -5.2890 D Electric field for dipole correction = -0.000000 0.000000 0.001462 Ry/Bohr/e siesta: 156 -118081.5720 -118082.2341 -118082.3498 0.0535 -4.8126 Dipole moment in unit cell = 0.0000 -0.0000 -5.3129 D Electric field for dipole correction = -0.000000 0.000000 0.001468 Ry/Bohr/e siesta: 157 -118081.5692 -118082.2626 -118082.3793 0.0469 -4.7936 Dipole moment in unit cell = 0.0000 -0.0000 -5.2668 D Electric field for dipole correction = -0.000000 0.000000 0.001456 Ry/Bohr/e siesta: 158 -118081.5686 -118082.1887 -118082.3034 0.0479 -4.7976 Dipole moment in unit cell = 0.0000 -0.0000 -5.3456 D Electric field for dipole correction = -0.000000 0.000000 0.001478 Ry/Bohr/e siesta: 159 -118081.5706 -118082.2838 -118082.3988 0.0460 -4.7928 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: 160 -118081.5719 -118082.7589 -118082.8734 0.0409 -4.8083 Dipole moment in unit cell = 0.0000 -0.0000 -5.1242 D Electric field for dipole correction = -0.000000 0.000000 0.001416 Ry/Bohr/e siesta: 161 -118081.5733 -118082.7406 -118082.8567 0.0415 -4.8023 Dipole moment in unit cell = 0.0000 -0.0000 -5.0969 D Electric field for dipole correction = -0.000000 0.000000 0.001409 Ry/Bohr/e siesta: 162 -118081.5716 -118082.6960 -118082.8112 0.0404 -4.8090 Dipole moment in unit cell = 0.0000 -0.0000 -5.0347 D Electric field for dipole correction = -0.000000 0.000000 0.001392 Ry/Bohr/e siesta: 163 -118081.5754 -118082.9224 -118083.0383 0.0426 -4.8222 Dipole moment in unit cell = 0.0000 -0.0000 -5.1595 D Electric field for dipole correction = -0.000000 0.000000 0.001426 Ry/Bohr/e siesta: 164 -118081.5697 -118082.9581 -118083.0741 0.0402 -4.7975 Dipole moment in unit cell = 0.0000 -0.0000 -5.0670 D Electric field for dipole correction = -0.000000 0.000000 0.001401 Ry/Bohr/e siesta: 165 -118081.5660 -118082.6630 -118082.7788 0.0482 -4.8041 Dipole moment in unit cell = 0.0000 -0.0000 -5.1081 D Electric field for dipole correction = -0.000000 0.000000 0.001412 Ry/Bohr/e siesta: 166 -118081.5695 -118082.7599 -118082.8761 0.0426 -4.8041 Dipole moment in unit cell = 0.0000 -0.0000 -4.8893 D Electric field for dipole correction = -0.000000 0.000000 0.001351 Ry/Bohr/e siesta: 167 -118081.5673 -118083.2517 -118083.3678 0.0484 -4.8214 Dipole moment in unit cell = 0.0000 -0.0000 -4.9579 D Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e siesta: 168 -118081.5651 -118083.2770 -118083.3951 0.0499 -4.8193 Dipole moment in unit cell = 0.0000 -0.0000 -4.9552 D Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e siesta: 169 -118081.5582 -118083.6431 -118083.7604 0.0416 -4.8288 Dipole moment in unit cell = 0.0000 -0.0000 -5.1143 D Electric field for dipole correction = -0.000000 0.000000 0.001414 Ry/Bohr/e siesta: 170 -118081.5592 -118083.3762 -118083.4966 0.0432 -4.8195 Dipole moment in unit cell = 0.0000 -0.0000 -4.9070 D Electric field for dipole correction = -0.000000 0.000000 0.001356 Ry/Bohr/e siesta: 171 -118081.5559 -118083.0739 -118083.1921 0.0427 -4.8353 Dipole moment in unit cell = 0.0000 -0.0000 -5.0317 D Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e siesta: 172 -118081.5554 -118082.7666 -118082.8877 0.0454 -4.8324 Dipole moment in unit cell = 0.0000 -0.0000 -5.0842 D Electric field for dipole correction = -0.000000 0.000000 0.001405 Ry/Bohr/e siesta: 173 -118081.5576 -118082.6251 -118082.7450 0.0484 -4.8246 Dipole moment in unit cell = 0.0000 -0.0000 -5.0007 D Electric field for dipole correction = -0.000000 0.000000 0.001382 Ry/Bohr/e siesta: 174 -118081.5590 -118082.8102 -118082.9288 0.0495 -4.8394 Dipole moment in unit cell = 0.0000 -0.0000 -5.1150 D Electric field for dipole correction = -0.000000 0.000000 0.001414 Ry/Bohr/e siesta: 175 -118081.5590 -118083.2021 -118083.3212 0.0480 -4.8211 Dipole moment in unit cell = 0.0000 -0.0000 -5.0667 D Electric field for dipole correction = -0.000000 0.000000 0.001400 Ry/Bohr/e siesta: 176 -118081.5582 -118082.8031 -118082.9217 0.0483 -4.8297 Dipole moment in unit cell = 0.0000 -0.0000 -5.0324 D Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e siesta: 177 -118081.5576 -118082.7860 -118082.9048 0.0482 -4.8336 Dipole moment in unit cell = 0.0000 -0.0000 -4.9895 D Electric field for dipole correction = -0.000000 0.000000 0.001379 Ry/Bohr/e siesta: 178 -118081.5583 -118082.3593 -118082.4786 0.0497 -4.8412 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: 179 -118081.5645 -118081.9438 -118082.0636 0.0431 -4.8339 Dipole moment in unit cell = 0.0000 -0.0000 -5.0488 D Electric field for dipole correction = -0.000000 0.000000 0.001396 Ry/Bohr/e siesta: 180 -118081.5706 -118082.1223 -118082.2406 0.0328 -4.8352 Dipole moment in unit cell = 0.0000 -0.0000 -5.0691 D Electric field for dipole correction = -0.000000 0.000000 0.001401 Ry/Bohr/e siesta: 181 -118081.5726 -118081.9470 -118082.0657 0.0326 -4.8359 Dipole moment in unit cell = 0.0000 -0.0000 -5.0796 D Electric field for dipole correction = -0.000000 0.000000 0.001404 Ry/Bohr/e siesta: 182 -118081.5602 -118081.2942 -118081.4126 0.0396 -4.8288 Dipole moment in unit cell = 0.0000 -0.0000 -5.0857 D Electric field for dipole correction = -0.000000 0.000000 0.001406 Ry/Bohr/e siesta: 183 -118081.5604 -118081.0106 -118081.1288 0.0415 -4.8240 Dipole moment in unit cell = 0.0000 -0.0000 -5.1184 D Electric field for dipole correction = -0.000000 0.000000 0.001415 Ry/Bohr/e siesta: 184 -118081.5602 -118081.0161 -118081.1345 0.0344 -4.8169 Dipole moment in unit cell = 0.0000 -0.0000 -5.1294 D Electric field for dipole correction = -0.000000 0.000000 0.001418 Ry/Bohr/e siesta: 185 -118081.5577 -118080.8368 -118080.9554 0.0363 -4.8118 Dipole moment in unit cell = 0.0000 -0.0000 -5.0946 D Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e siesta: 186 -118081.5554 -118080.1827 -118080.3007 0.0446 -4.8176 Dipole moment in unit cell = 0.0000 -0.0000 -5.0959 D Electric field for dipole correction = -0.000000 0.000000 0.001409 Ry/Bohr/e siesta: 187 -118081.5559 -118080.1979 -118080.3153 0.0450 -4.8169 Dipole moment in unit cell = 0.0000 -0.0000 -5.1460 D Electric field for dipole correction = -0.000000 0.000000 0.001422 Ry/Bohr/e siesta: 188 -118081.5575 -118080.4490 -118080.5665 0.0387 -4.8072 Dipole moment in unit cell = 0.0000 -0.0000 -5.1413 D Electric field for dipole correction = -0.000000 0.000000 0.001421 Ry/Bohr/e siesta: 189 -118081.5578 -118080.4403 -118080.5580 0.0369 -4.8083 Dipole moment in unit cell = 0.0000 -0.0000 -5.0622 D Electric field for dipole correction = -0.000000 0.000000 0.001399 Ry/Bohr/e siesta: 190 -118081.5557 -118080.3626 -118080.4806 0.0299 -4.8203 Dipole moment in unit cell = 0.0000 -0.0000 -5.0268 D Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e siesta: 191 -118081.5528 -118080.4393 -118080.5582 0.0232 -4.8226 Dipole moment in unit cell = 0.0000 -0.0000 -5.0314 D Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e siesta: 192 -118081.5530 -118080.5834 -118080.7022 0.0189 -4.8201 Dipole moment in unit cell = 0.0000 -0.0000 -5.0297 D Electric field for dipole correction = -0.000000 0.000000 0.001390 Ry/Bohr/e siesta: 193 -118081.5504 -118080.6385 -118080.7570 0.0191 -4.8174 Dipole moment in unit cell = 0.0000 -0.0000 -5.0462 D Electric field for dipole correction = -0.000000 0.000000 0.001395 Ry/Bohr/e siesta: 194 -118081.5490 -118080.5787 -118080.6966 0.0272 -4.8175 Dipole moment in unit cell = 0.0000 -0.0000 -5.0335 D Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e siesta: 195 -118081.5486 -118080.5650 -118080.6823 0.0282 -4.8203 Dipole moment in unit cell = 0.0000 -0.0000 -5.0759 D Electric field for dipole correction = -0.000000 0.000000 0.001403 Ry/Bohr/e siesta: 196 -118081.5481 -118080.7582 -118080.8756 0.0215 -4.8157 Dipole moment in unit cell = 0.0000 -0.0000 -5.0731 D Electric field for dipole correction = -0.000000 0.000000 0.001402 Ry/Bohr/e siesta: 197 -118081.5479 -118080.7789 -118080.8966 0.0195 -4.8156 Dipole moment in unit cell = 0.0000 -0.0000 -5.0146 D Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e siesta: 198 -118081.5483 -118080.6375 -118080.7551 0.0150 -4.8269 Dipole moment in unit cell = 0.0000 -0.0000 -5.0163 D Electric field for dipole correction = -0.000000 0.000000 0.001387 Ry/Bohr/e siesta: 199 -118081.5483 -118080.6097 -118080.7267 0.0160 -4.8270 Dipole moment in unit cell = 0.0000 -0.0000 -5.0228 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 200 -118081.5480 -118080.4777 -118080.5947 0.0116 -4.8264 Dipole moment in unit cell = 0.0000 -0.0000 -5.0240 D Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e siesta: 201 -118081.5480 -118080.4642 -118080.5814 0.0116 -4.8262 Dipole moment in unit cell = 0.0000 -0.0000 -5.0160 D Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e siesta: 202 -118081.5478 -118080.5689 -118080.6861 0.0105 -4.8237 Dipole moment in unit cell = 0.0000 -0.0000 -5.0151 D Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e siesta: 203 -118081.5478 -118080.5764 -118080.6931 0.0099 -4.8233 Dipole moment in unit cell = 0.0000 -0.0000 -5.0244 D Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e siesta: 204 -118081.5474 -118080.6129 -118080.7295 0.0113 -4.8206 Dipole moment in unit cell = 0.0000 -0.0000 -5.0533 D Electric field for dipole correction = -0.000000 0.000000 0.001397 Ry/Bohr/e siesta: 205 -118081.5471 -118080.7506 -118080.8670 0.0128 -4.8121 Dipole moment in unit cell = 0.0000 -0.0000 -5.0627 D Electric field for dipole correction = -0.000000 0.000000 0.001399 Ry/Bohr/e siesta: 206 -118081.5471 -118080.7849 -118080.9013 0.0130 -4.8091 Dipole moment in unit cell = 0.0000 -0.0000 -5.0557 D Electric field for dipole correction = -0.000000 0.000000 0.001397 Ry/Bohr/e siesta: 207 -118081.5473 -118080.7745 -118080.8908 0.0105 -4.8086 Dipole moment in unit cell = 0.0000 -0.0000 -5.0386 D Electric field for dipole correction = -0.000000 0.000000 0.001393 Ry/Bohr/e siesta: 208 -118081.5471 -118080.7774 -118080.8937 0.0104 -4.8113 Dipole moment in unit cell = 0.0000 -0.0000 -5.0178 D Electric field for dipole correction = -0.000000 0.000000 0.001387 Ry/Bohr/e siesta: 209 -118081.5469 -118080.7958 -118080.9122 0.0099 -4.8147 Dipole moment in unit cell = 0.0000 -0.0000 -5.0235 D Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e siesta: 210 -118081.5465 -118080.9504 -118081.0669 0.0079 -4.8134 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: 211 -118081.5465 -118080.9606 -118081.0773 0.0057 -4.8120 Dipole moment in unit cell = 0.0000 -0.0000 -5.0658 D Electric field for dipole correction = -0.000000 0.000000 0.001400 Ry/Bohr/e siesta: 212 -118081.5465 -118081.0067 -118081.1233 0.0052 -4.8102 Dipole moment in unit cell = 0.0000 -0.0000 -5.0570 D Electric field for dipole correction = -0.000000 0.000000 0.001398 Ry/Bohr/e siesta: 213 -118081.5463 -118081.0619 -118081.1785 0.0064 -4.8104 Dipole moment in unit cell = 0.0000 -0.0000 -5.0507 D Electric field for dipole correction = -0.000000 0.000000 0.001396 Ry/Bohr/e siesta: 214 -118081.5462 -118081.0802 -118081.1968 0.0057 -4.8110 Dipole moment in unit cell = 0.0000 -0.0000 -5.0434 D Electric field for dipole correction = -0.000000 0.000000 0.001394 Ry/Bohr/e siesta: 215 -118081.5463 -118081.0857 -118081.2024 0.0040 -4.8124 Dipole moment in unit cell = 0.0000 -0.0000 -5.0436 D Electric field for dipole correction = -0.000000 0.000000 0.001394 Ry/Bohr/e siesta: 216 -118081.5463 -118081.1820 -118081.2987 0.0051 -4.8107 Dipole moment in unit cell = 0.0000 -0.0000 -5.0515 D Electric field for dipole correction = -0.000000 0.000000 0.001396 Ry/Bohr/e siesta: 217 -118081.5461 -118081.2613 -118081.3779 0.0048 -4.8093 Dipole moment in unit cell = 0.0000 -0.0000 -5.0436 D Electric field for dipole correction = -0.000000 0.000000 0.001394 Ry/Bohr/e siesta: 218 -118081.5461 -118081.2657 -118081.3823 0.0040 -4.8101 Dipole moment in unit cell = 0.0000 -0.0000 -5.0315 D Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e siesta: 219 -118081.5461 -118081.3425 -118081.4592 0.0032 -4.8117 Dipole moment in unit cell = 0.0000 -0.0000 -5.0314 D Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e siesta: 220 -118081.5461 -118081.3522 -118081.4690 0.0029 -4.8116 Dipole moment in unit cell = 0.0000 -0.0000 -5.0277 D Electric field for dipole correction = -0.000000 0.000000 0.001390 Ry/Bohr/e siesta: 221 -118081.5462 -118081.4044 -118081.5211 0.0022 -4.8119 Dipole moment in unit cell = 0.0000 -0.0000 -5.0272 D Electric field for dipole correction = -0.000000 0.000000 0.001390 Ry/Bohr/e siesta: 222 -118081.5461 -118081.4238 -118081.5405 0.0017 -4.8119 Dipole moment in unit cell = 0.0000 -0.0000 -5.0255 D Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e siesta: 223 -118081.5462 -118081.4480 -118081.5648 0.0009 -4.8120 Dipole moment in unit cell = 0.0000 -0.0000 -5.0237 D Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e siesta: 224 -118081.5462 -118081.4513 -118081.5681 0.0009 -4.8122 Dipole moment in unit cell = 0.0000 -0.0000 -5.0215 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 225 -118081.5462 -118081.4676 -118081.5843 0.0008 -4.8128 Dipole moment in unit cell = 0.0000 -0.0000 -5.0251 D Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e siesta: 226 -118081.5461 -118081.5093 -118081.6261 0.0005 -4.8122 Dipole moment in unit cell = 0.0000 -0.0000 -5.0259 D Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e siesta: E_KS(eV) = -118081.5157 siesta: E_KS - E_eggbox = -118081.5157 siesta: Atomic forces (eV/Ang): 1 -0.947321 0.556349 1.111667 2 0.010796 -0.020031 0.098775 3 -0.976149 0.523049 1.426890 4 0.099857 -0.083316 0.092841 5 0.968511 0.530345 1.400070 6 -0.073792 -0.082497 0.101406 7 0.013978 -0.979615 1.218040 8 0.002480 0.088088 0.132269 9 0.967989 0.578846 1.141118 10 -0.008209 -0.018481 0.100955 11 0.000908 0.112252 0.157205 12 0.008121 -1.229217 1.113627 13 -0.756290 0.482902 -1.141085 14 0.022185 -0.042482 -0.051360 15 0.770583 0.551173 -1.174233 16 -0.026155 -0.075005 -0.056248 17 0.003734 -0.436023 -0.451273 18 0.005756 0.346732 -0.131947 19 -0.619802 -0.332225 -0.202542 20 0.330174 0.214313 -0.378448 21 0.626581 -0.337484 -0.203991 22 -0.350780 0.212302 -0.403700 23 -0.010581 -1.221578 -1.241766 24 0.021900 0.590899 -0.184843 25 -0.040275 0.045769 0.232530 26 -0.003497 -0.007203 -0.031701 27 0.040756 0.042308 0.237876 28 0.003320 -0.011922 -0.034098 29 0.001671 0.050482 0.150301 30 -0.002044 -0.089358 0.048329 31 0.049529 0.083179 0.063665 32 -0.037028 -0.012328 0.131527 33 -0.071160 0.076134 0.071134 34 0.051758 -0.026325 0.125279 35 0.005070 0.070357 0.116893 36 0.006144 -0.072327 0.077515 37 0.004435 0.040588 -0.133003 38 -0.002502 0.002894 -0.011909 39 -0.020483 -0.008629 -0.118807 40 -0.022919 0.011914 -0.013385 41 0.014531 -0.027390 -0.126958 42 0.023691 0.010599 -0.017628 43 0.001025 -0.068244 -0.105816 44 0.038903 0.028827 -0.041605 45 0.020875 -0.076441 -0.020723 46 0.005151 0.036782 -0.106892 47 0.003912 -0.061781 -0.117103 48 -0.062121 0.055473 -0.048112 49 -0.001052 -0.033125 0.354527 50 -0.000515 -0.017111 0.180380 51 -0.006378 0.002776 0.154666 52 0.046878 -0.032756 0.291687 53 0.007738 -0.001175 0.152890 54 -0.045277 -0.039620 0.291065 55 -0.009301 0.042724 0.442076 56 -0.018065 -0.018341 0.384521 57 0.004324 0.038027 0.384848 58 0.015262 -0.030061 0.326700 59 -0.001276 0.004614 0.311937 60 -0.001453 0.008560 0.146491 61 -0.010696 0.033088 0.125970 62 -0.007433 0.019297 0.093088 63 0.027072 0.031345 0.099362 64 0.054789 0.010300 0.045219 65 -0.007913 0.028333 0.104369 66 -0.040353 0.009102 0.051775 67 -0.001461 -0.050206 -0.047810 68 -0.000419 0.028153 -0.085916 69 -0.013397 -0.060409 -0.052906 70 -0.009767 -0.020296 -0.020007 71 0.018534 -0.056299 -0.060827 72 0.012885 -0.014447 -0.024601 73 0.001286 0.003048 -0.060639 74 -0.000690 0.007146 -0.045689 75 0.000028 0.002853 -0.052369 76 -0.004525 0.009516 -0.027665 77 0.003180 0.002168 -0.056874 78 0.010070 0.007491 -0.037019 79 0.000349 0.008120 -0.002013 80 0.000346 -0.011335 0.003696 81 0.003104 0.008046 -0.016292 82 0.003244 -0.003104 -0.006093 83 -0.000726 0.007857 -0.010651 84 -0.002045 -0.005319 0.000540 85 -0.000780 0.032366 0.105670 86 -0.003027 0.037074 0.097678 87 -0.002113 0.035364 0.107006 88 -0.003730 0.035618 0.089757 89 0.000778 0.030639 0.112520 90 0.003771 0.036583 0.103773 91 -0.002470 -0.019822 -0.093266 92 -0.003275 -0.013225 -0.102024 93 0.000580 -0.018275 -0.094978 94 0.000961 -0.014692 -0.099725 95 0.000959 -0.022440 -0.101341 96 0.001789 -0.008308 -0.098880 97 0.000230 0.023122 0.152670 98 0.001021 0.021210 0.155800 99 0.000173 0.023334 0.152867 100 0.001027 0.021672 0.154690 101 0.000103 0.022182 0.152587 102 -0.000429 0.021021 0.155129 103 0.002082 -0.016592 0.012495 104 0.002124 -0.018632 0.012706 105 -0.001673 -0.016040 0.012135 106 -0.001451 -0.018208 0.011432 107 -0.000051 -0.014946 0.013250 108 0.000493 -0.017447 0.015043 109 0.000144 -0.171115 -0.168004 110 0.000562 -0.169607 -0.170732 111 -0.000172 -0.170152 -0.168289 112 -0.000555 -0.169013 -0.170289 113 -0.001028 -0.169703 -0.168938 114 -0.000916 -0.169976 -0.169946 115 -0.000759 0.069352 -0.202837 116 -0.001475 0.070912 -0.202951 117 -0.000020 0.068981 -0.201628 118 -0.000399 0.069144 -0.203868 119 0.000478 0.066537 -0.203999 120 0.000016 0.070670 -0.203124 121 -0.000168 0.067551 -0.342010 122 -0.000342 0.066493 -0.339196 123 0.000024 0.068358 -0.336532 124 0.000275 0.067430 -0.335943 125 0.000027 0.066932 -0.349930 126 0.000273 0.065169 -0.350528 127 -0.000024 -0.030017 -0.205719 128 0.000014 -0.030642 -0.208041 129 0.000040 -0.030910 -0.210664 130 -0.000040 -0.031118 -0.210217 131 -0.000002 -0.028894 -0.197416 132 -0.000040 -0.029024 -0.196432 133 0.005677 0.041352 -2.354628 134 -0.009720 -0.102958 -0.692619 ---------------------------------------- Tot 0.108525 -0.361074 -1.398315 ---------------------------------------- Max 2.354628 Res 0.300707 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.354628 constrained Stress-tensor-Voigt (kbar): -20.80 -20.29 -8.56 -0.01 -0.26 -0.02 (Free)E + p*V (eV/cell) -118026.8824 Target enthalpy (eV/cell) -118081.6324 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 2.568 1.570 0.003 0.191 0.306 0.195 0.021 0.030 0.020 0.044 0.049 0.044 0.049 0.045 134 2.690 1.689 0.005 0.194 0.288 0.201 0.021 0.032 0.022 0.044 0.050 0.047 0.051 0.046 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.724 1.855 -0.032 1.713 1.726 1.699 -0.088 -0.090 -0.086 0.006 0.005 0.004 0.006 0.007 2 6.748 1.845 -0.026 1.655 1.910 1.630 -0.078 -0.140 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.751 1.856 -0.038 1.689 1.805 1.681 -0.084 -0.104 -0.085 0.007 0.006 0.004 0.006 0.008 4 6.754 1.848 -0.028 1.656 1.891 1.655 -0.079 -0.139 -0.077 0.007 0.006 0.004 0.006 0.006 5 6.751 1.856 -0.037 1.689 1.807 1.679 -0.084 -0.104 -0.085 0.007 0.006 0.004 0.006 0.008 6 6.755 1.847 -0.028 1.656 1.891 1.655 -0.079 -0.139 -0.077 0.007 0.006 0.004 0.006 0.006 7 6.752 1.856 -0.037 1.668 1.824 1.687 -0.085 -0.110 -0.080 0.008 0.006 0.003 0.006 0.007 8 6.753 1.845 -0.027 1.661 1.905 1.635 -0.078 -0.139 -0.077 0.006 0.006 0.004 0.006 0.007 9 6.724 1.854 -0.031 1.713 1.725 1.700 -0.089 -0.089 -0.086 0.006 0.005 0.004 0.006 0.007 10 6.749 1.845 -0.026 1.656 1.910 1.630 -0.078 -0.140 -0.076 0.006 0.006 0.003 0.006 0.007 11 6.766 1.849 -0.030 1.651 1.898 1.667 -0.078 -0.141 -0.080 0.006 0.006 0.004 0.006 0.007 12 6.727 1.858 -0.033 1.680 1.741 1.716 -0.084 -0.092 -0.088 0.008 0.006 0.004 0.005 0.006 25 6.799 1.857 -0.039 1.750 1.757 1.747 -0.101 -0.106 -0.098 0.006 0.007 0.005 0.007 0.006 26 6.799 1.860 -0.041 1.752 1.756 1.746 -0.100 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 27 6.800 1.857 -0.039 1.750 1.757 1.747 -0.101 -0.106 -0.098 0.006 0.007 0.005 0.007 0.006 28 6.799 1.860 -0.041 1.752 1.756 1.746 -0.100 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 29 6.818 1.858 -0.043 1.762 1.761 1.761 -0.105 -0.107 -0.103 0.007 0.008 0.005 0.008 0.007 30 6.790 1.859 -0.039 1.749 1.746 1.746 -0.098 -0.106 -0.099 0.006 0.007 0.006 0.008 0.006 31 6.802 1.859 -0.041 1.748 1.762 1.749 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.006 32 6.816 1.858 -0.043 1.761 1.759 1.759 -0.104 -0.107 -0.103 0.007 0.008 0.005 0.008 0.007 33 6.803 1.859 -0.041 1.748 1.762 1.749 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.006 34 6.816 1.858 -0.043 1.762 1.759 1.759 -0.104 -0.107 -0.103 0.007 0.008 0.005 0.008 0.007 35 6.806 1.858 -0.041 1.746 1.770 1.749 -0.101 -0.109 -0.100 0.007 0.008 0.005 0.007 0.007 36 6.802 1.859 -0.041 1.750 1.763 1.746 -0.100 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 49 6.817 1.855 -0.041 1.763 1.757 1.761 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.819 1.855 -0.042 1.767 1.755 1.762 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.823 1.854 -0.042 1.766 1.759 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 52 6.817 1.855 -0.041 1.766 1.754 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.823 1.854 -0.042 1.766 1.759 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 54 6.817 1.855 -0.041 1.766 1.754 1.761 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.814 1.856 -0.041 1.756 1.763 1.759 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.816 1.856 -0.041 1.759 1.761 1.760 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.814 1.855 -0.041 1.756 1.762 1.759 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.816 1.855 -0.041 1.760 1.760 1.761 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 59 6.818 1.856 -0.042 1.759 1.763 1.761 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.824 1.856 -0.043 1.765 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.770 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 1.766 -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 6.816 1.855 -0.041 1.764 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 1.764 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 11.160 0.297 0.280 1.967 1.979 1.963 1.977 1.966 0.008 0.006 0.008 0.006 0.009 0.225 0.242 0.226 14 11.133 0.316 0.252 1.948 1.975 1.959 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.234 0.237 0.232 15 11.159 0.294 0.282 1.967 1.979 1.963 1.977 1.966 0.008 0.006 0.008 0.006 0.009 0.225 0.243 0.226 16 11.134 0.317 0.252 1.949 1.975 1.959 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.234 0.237 0.232 17 11.164 0.296 0.277 1.973 1.970 1.964 1.979 1.965 0.008 0.007 0.008 0.006 0.007 0.239 0.238 0.224 18 11.138 0.337 0.236 1.952 1.978 1.964 1.978 1.960 0.010 0.008 0.010 0.008 0.011 0.217 0.233 0.235 19 11.132 0.317 0.245 1.960 1.976 1.965 1.977 1.957 0.009 0.008 0.010 0.008 0.010 0.231 0.236 0.222 20 11.160 0.298 0.275 1.967 1.977 1.965 1.972 1.969 0.007 0.007 0.009 0.007 0.008 0.227 0.237 0.235 21 11.132 0.317 0.245 1.960 1.976 1.965 1.977 1.957 0.009 0.008 0.010 0.008 0.010 0.231 0.237 0.222 22 11.160 0.298 0.276 1.968 1.977 1.965 1.972 1.969 0.007 0.007 0.008 0.007 0.008 0.226 0.237 0.236 23 11.146 0.265 0.301 1.966 1.972 1.961 1.979 1.959 0.010 0.007 0.008 0.007 0.009 0.237 0.244 0.221 24 11.141 0.322 0.245 1.960 1.978 1.964 1.975 1.958 0.009 0.007 0.010 0.008 0.010 0.220 0.237 0.238 37 11.179 0.359 0.225 1.974 1.979 1.973 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.234 38 11.167 0.343 0.233 1.972 1.978 1.971 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.231 0.225 0.231 39 11.168 0.335 0.237 1.974 1.979 1.973 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.230 0.227 0.233 40 11.176 0.356 0.226 1.972 1.978 1.972 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.232 0.224 0.232 41 11.168 0.334 0.237 1.974 1.979 1.973 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.230 0.227 0.233 42 11.176 0.356 0.227 1.972 1.978 1.972 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.232 0.224 0.232 43 11.180 0.360 0.224 1.974 1.978 1.974 1.978 1.972 0.006 0.005 0.007 0.006 0.007 0.231 0.223 0.235 44 11.174 0.351 0.230 1.973 1.978 1.973 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.232 0.224 0.231 45 11.173 0.349 0.230 1.974 1.978 1.973 1.978 1.972 0.006 0.006 0.007 0.006 0.006 0.229 0.225 0.234 46 11.171 0.338 0.236 1.973 1.978 1.971 1.978 1.974 0.006 0.006 0.007 0.006 0.006 0.234 0.227 0.232 47 11.179 0.358 0.225 1.974 1.978 1.973 1.978 1.972 0.006 0.005 0.007 0.006 0.007 0.231 0.223 0.235 48 11.173 0.350 0.230 1.973 1.978 1.973 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.232 0.224 0.231 61 11.168 0.328 0.239 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.233 62 11.169 0.328 0.239 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 63 11.168 0.327 0.240 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.166 0.323 0.242 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 65 11.169 0.327 0.239 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.167 0.324 0.241 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 67 11.170 0.339 0.233 1.975 1.979 1.974 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.229 68 11.174 0.342 0.232 1.975 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.231 69 11.175 0.343 0.231 1.975 1.979 1.974 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.230 70 11.172 0.342 0.231 1.975 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 11.174 0.343 0.231 1.975 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.230 72 11.172 0.341 0.231 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 85 11.170 0.321 0.244 1.974 1.981 1.973 1.981 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 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 87 11.170 0.321 0.244 1.974 1.981 1.973 1.981 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.321 0.244 1.975 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 1.974 1.981 1.973 1.981 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 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 0.006 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 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 = 1128.000 * Maximum dynamic memory allocated = 246 MB siesta: ============================== Begin CG move = 1 ============================== outcoor: Atomic coordinates (fractional): 0.47612818 0.42223114 0.37850943 2 1 O 0.48341505 0.91878813 0.37460491 2 2 O 0.98326530 0.17072966 0.37637253 2 3 O 0.98495172 0.67001148 0.37538170 2 4 O 0.65208328 0.17077806 0.37638288 2 5 O 0.64999188 0.67000263 0.37527739 2 6 O 0.81760974 0.42009391 0.37665819 2 7 O 0.81761636 0.92110982 0.37457399 2 8 O 0.15893996 0.42213285 0.37851240 2 9 O 0.15190465 0.91882247 0.37471046 2 10 O 0.31770519 0.16695737 0.37612277 2 11 O 0.31752960 0.65979218 0.37942036 2 12 O 0.64854867 0.33878225 0.36739034 3 13 Zn 0.65122392 0.83688000 0.36573355 3 14 Zn 0.98665061 0.33876519 0.36736786 3 15 Zn 0.98415616 0.83693127 0.36577467 3 16 Zn 0.31769616 0.32892470 0.36380067 3 17 Zn 0.31761820 0.83015946 0.36765896 3 18 Zn 0.48366611 0.08608505 0.36573061 3 19 Zn 0.48659263 0.58788267 0.36359857 3 20 Zn 0.15181489 0.08602323 0.36574312 3 21 Zn 0.14847773 0.58797750 0.36363585 3 22 Zn 0.81759438 0.08631390 0.36530707 3 23 Zn 0.81753959 0.58873601 0.36577865 3 24 Zn 0.65016608 0.33041229 0.32394329 2 25 O 0.65089783 0.82933790 0.32245563 2 26 O 0.98522988 0.33055512 0.32396623 2 27 O 0.98453974 0.82938817 0.32252089 2 28 O 0.31769067 0.32972739 0.32200146 2 29 O 0.31767335 0.82694130 0.32373048 2 30 O 0.48458397 0.08094149 0.32229437 2 31 O 0.48326567 0.58025818 0.32172397 2 32 O 0.15099187 0.08086130 0.32232695 2 33 O 0.15211072 0.58021894 0.32178865 2 34 O 0.81760484 0.08131903 0.32231586 2 35 O 0.81756242 0.58007806 0.32239742 2 36 O 0.81767366 0.41189040 0.30968366 3 37 Zn 0.81773778 0.91299366 0.30944484 3 38 Zn 0.14990095 0.41209895 0.30914577 3 39 Zn 0.15215146 0.91235823 0.30964594 3 40 Zn 0.48554029 0.41210895 0.30916023 3 41 Zn 0.48321399 0.91238967 0.30966595 3 42 Zn 0.65096976 0.16405947 0.30891550 3 43 Zn 0.65154245 0.66313020 0.30866823 3 44 Zn 0.31768327 0.16230337 0.30846358 3 45 Zn 0.31764345 0.66383217 0.30775271 3 46 Zn 0.98445570 0.16406663 0.30904179 3 47 Zn 0.98386682 0.66304077 0.30877156 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 0.31646735 0.49981540 0.41001268 1 133 Al 0.81898860 0.24645331 0.40895288 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 2 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -7.4513 D Electric field for dipole correction = -0.000000 0.000000 0.002060 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118083.3742 -118081.9939 -118082.1107 0.7883 -4.5483 Dipole moment in unit cell = -0.0000 0.0000 41.0896 D Electric field for dipole correction = 0.000000 -0.000000 -0.011357 Ry/Bohr/e siesta: 2 -118406.6957 -118064.9387 -118064.9531 17.8710 0.2165 Dipole moment in unit cell = 0.0000 -0.0000 -6.8576 D Electric field for dipole correction = -0.000000 0.000000 0.001895 Ry/Bohr/e siesta: 3 -118082.9022 -118081.9891 -118082.1239 0.6900 -4.5851 Dipole moment in unit cell = 0.0000 -0.0000 -4.5226 D Electric field for dipole correction = -0.000000 0.000000 0.001250 Ry/Bohr/e siesta: 4 -118082.3261 -118081.9064 -118081.9381 0.2792 -4.6938 Dipole moment in unit cell = 0.0000 -0.0000 -4.7952 D Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e siesta: 5 -118082.2028 -118081.9232 -118082.0395 0.1858 -4.7176 Dipole moment in unit cell = 0.0000 -0.0000 -5.3587 D Electric field for dipole correction = -0.000000 0.000000 0.001481 Ry/Bohr/e siesta: 6 -118082.1853 -118081.9536 -118082.0759 0.3735 -4.7335 Dipole moment in unit cell = 0.0000 -0.0000 -5.3527 D Electric field for dipole correction = -0.000000 0.000000 0.001479 Ry/Bohr/e siesta: 7 -118082.1845 -118081.9540 -118082.0459 0.3729 -4.7351 Dipole moment in unit cell = 0.0000 -0.0000 -4.8135 D Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e siesta: 8 -118082.1106 -118081.9452 -118082.0369 0.0401 -4.7857 Dipole moment in unit cell = 0.0000 -0.0000 -4.9024 D Electric field for dipole correction = -0.000000 0.000000 0.001355 Ry/Bohr/e siesta: 9 -118082.1104 -118081.9451 -118082.0628 0.0744 -4.7748 Dipole moment in unit cell = 0.0000 -0.0000 -4.8976 D Electric field for dipole correction = -0.000000 0.000000 0.001354 Ry/Bohr/e siesta: 10 -118082.1097 -118081.9448 -118082.0608 0.0640 -4.7744 Dipole moment in unit cell = 0.0000 -0.0000 -5.0263 D Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e siesta: 11 -118082.1092 -118081.9495 -118082.0660 0.0786 -4.7695 Dipole moment in unit cell = 0.0000 -0.0000 -5.0327 D Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e siesta: 12 -118082.1062 -118081.9473 -118082.0615 0.0484 -4.7636 Dipole moment in unit cell = 0.0000 -0.0000 -5.0715 D Electric field for dipole correction = -0.000000 0.000000 0.001402 Ry/Bohr/e siesta: 13 -118082.1149 -118081.9535 -118082.0706 0.1152 -4.7716 Dipole moment in unit cell = 0.0000 -0.0000 -4.8747 D Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e siesta: 14 -118082.0990 -118081.9499 -118082.0593 0.0212 -4.7966 Dipole moment in unit cell = 0.0000 -0.0000 -4.8711 D Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e siesta: 15 -118082.0995 -118081.9523 -118082.0696 0.0258 -4.7988 Dipole moment in unit cell = 0.0000 -0.0000 -4.9012 D Electric field for dipole correction = -0.000000 0.000000 0.001355 Ry/Bohr/e siesta: 16 -118082.0975 -118081.9693 -118082.0852 0.0088 -4.8023 Dipole moment in unit cell = 0.0000 -0.0000 -4.9055 D Electric field for dipole correction = -0.000000 0.000000 0.001356 Ry/Bohr/e siesta: 17 -118082.0965 -118081.9817 -118082.0977 0.0085 -4.8051 Dipole moment in unit cell = 0.0000 -0.0000 -4.9329 D Electric field for dipole correction = -0.000000 0.000000 0.001363 Ry/Bohr/e siesta: 18 -118082.0956 -118082.0010 -118082.1180 0.0139 -4.8034 Dipole moment in unit cell = 0.0000 -0.0000 -4.9451 D Electric field for dipole correction = -0.000000 0.000000 0.001367 Ry/Bohr/e siesta: 19 -118082.0954 -118082.0092 -118082.1265 0.0064 -4.8039 Dipole moment in unit cell = 0.0000 -0.0000 -4.9587 D Electric field for dipole correction = -0.000000 0.000000 0.001371 Ry/Bohr/e siesta: 20 -118082.0948 -118082.0237 -118082.1411 0.0071 -4.7998 Dipole moment in unit cell = 0.0000 -0.0000 -4.9530 D Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e siesta: 21 -118082.0946 -118082.0361 -118082.1533 0.0066 -4.7958 Dipole moment in unit cell = 0.0000 -0.0000 -4.9482 D Electric field for dipole correction = -0.000000 0.000000 0.001368 Ry/Bohr/e siesta: 22 -118082.0946 -118082.0501 -118082.1672 0.0022 -4.7945 Dipole moment in unit cell = 0.0000 -0.0000 -4.9375 D Electric field for dipole correction = -0.000000 0.000000 0.001365 Ry/Bohr/e siesta: 23 -118082.0946 -118082.0533 -118082.1703 0.0027 -4.7952 Dipole moment in unit cell = 0.0000 -0.0000 -4.9251 D Electric field for dipole correction = -0.000000 0.000000 0.001361 Ry/Bohr/e siesta: 24 -118082.0946 -118082.0579 -118082.1750 0.0031 -4.7966 Dipole moment in unit cell = 0.0000 -0.0000 -4.9251 D Electric field for dipole correction = -0.000000 0.000000 0.001361 Ry/Bohr/e siesta: 25 -118082.0945 -118082.0606 -118082.1777 0.0016 -4.7968 Dipole moment in unit cell = 0.0000 -0.0000 -4.9204 D Electric field for dipole correction = -0.000000 0.000000 0.001360 Ry/Bohr/e siesta: 26 -118082.0944 -118082.0633 -118082.1805 0.0016 -4.7970 Dipole moment in unit cell = 0.0000 -0.0000 -4.9108 D Electric field for dipole correction = -0.000000 0.000000 0.001357 Ry/Bohr/e siesta: 27 -118082.0945 -118082.0699 -118082.1872 0.0011 -4.7975 Dipole moment in unit cell = 0.0000 -0.0000 -4.9102 D Electric field for dipole correction = -0.000000 0.000000 0.001357 Ry/Bohr/e siesta: 28 -118082.0945 -118082.0708 -118082.1881 0.0011 -4.7976 Dipole moment in unit cell = 0.0000 -0.0000 -4.9104 D Electric field for dipole correction = -0.000000 0.000000 0.001357 Ry/Bohr/e siesta: 29 -118082.0945 -118082.0784 -118082.1957 0.0006 -4.7978 Dipole moment in unit cell = 0.0000 -0.0000 -4.9113 D Electric field for dipole correction = -0.000000 0.000000 0.001357 Ry/Bohr/e siesta: 30 -118082.0946 -118082.0805 -118082.1978 0.0006 -4.7977 Dipole moment in unit cell = 0.0000 -0.0000 -4.9119 D Electric field for dipole correction = -0.000000 0.000000 0.001358 Ry/Bohr/e siesta: 31 -118082.0946 -118082.0816 -118082.1988 0.0005 -4.7977 Dipole moment in unit cell = 0.0000 -0.0000 -4.9124 D Electric field for dipole correction = -0.000000 0.000000 0.001358 Ry/Bohr/e siesta: E_KS(eV) = -118082.0818 siesta: Atomic forces (eV/Ang): 1 -0.947027 0.529762 1.144050 2 0.036470 -0.057944 0.115390 3 -0.814372 0.453503 1.383022 4 0.065840 -0.059870 0.120721 5 0.805618 0.442754 1.357397 6 -0.041598 -0.057305 0.126816 7 0.007966 -0.801835 1.203683 8 0.003879 -0.116405 0.172882 9 0.969111 0.546677 1.172363 10 -0.035196 -0.060520 0.117956 11 0.000839 0.112962 0.194223 12 0.003387 -1.074010 1.169842 13 -0.638060 0.331648 -0.908721 14 0.016015 -0.031163 -0.028191 15 0.636704 0.352103 -0.936513 16 -0.018701 -0.044505 -0.034141 17 0.003990 -0.305934 -0.402651 18 0.009735 0.096841 -0.062551 19 -0.197669 -0.126410 -0.086701 20 0.262072 0.181235 -0.335235 21 0.201168 -0.128638 -0.090500 22 -0.278450 0.184341 -0.358019 23 -0.002353 -0.684748 -1.016076 24 0.011537 0.176501 -0.073347 25 -0.044122 0.041325 0.191523 26 0.000866 -0.003533 -0.030546 27 0.045917 0.040104 0.194510 28 -0.001158 -0.005553 -0.032685 29 -0.000389 0.043269 0.096113 30 -0.001372 -0.084946 0.066241 31 0.059076 0.078748 0.074545 32 -0.028130 -0.026793 0.091149 33 -0.071787 0.075945 0.079071 34 0.036274 -0.033773 0.082853 35 0.004261 0.068205 0.032792 36 0.004644 -0.089378 0.088505 37 0.000817 0.038028 -0.135915 38 -0.001708 -0.020949 -0.029271 39 0.012452 0.010460 -0.131046 40 -0.021181 0.002941 -0.015893 41 -0.014466 0.002094 -0.132752 42 0.022059 0.001495 -0.017171 43 -0.008517 -0.051762 -0.127649 44 0.026273 0.027748 -0.044031 45 0.007335 -0.046062 -0.040781 46 0.002057 0.025908 -0.111798 47 0.009962 -0.054543 -0.133944 48 -0.027569 0.043308 -0.032123 49 -0.000964 -0.041326 0.371359 50 -0.000495 -0.008829 0.187367 51 -0.009548 0.000442 0.164665 52 0.048414 -0.029484 0.297706 53 0.010728 -0.003323 0.162278 54 -0.046842 -0.036244 0.296852 55 -0.005020 0.051005 0.460232 56 -0.018196 -0.025229 0.390763 57 -0.000082 0.046670 0.401904 58 0.015420 -0.036935 0.332156 59 -0.001278 0.009509 0.324937 60 -0.001345 0.003027 0.146688 61 -0.010815 0.024985 0.110330 62 -0.007489 0.027958 0.081939 63 0.022432 0.025342 0.089426 64 0.056462 0.015840 0.033853 65 -0.003023 0.022230 0.094688 66 -0.041995 0.014505 0.040648 67 -0.001678 -0.056029 -0.060920 68 -0.000526 0.032707 -0.092149 69 -0.011209 -0.062112 -0.072901 70 -0.008846 -0.017768 -0.023789 71 0.016525 -0.058209 -0.080608 72 0.012080 -0.012111 -0.028285 73 0.001303 0.004793 -0.056204 74 -0.000657 0.005304 -0.040614 75 0.000753 0.004227 -0.048907 76 -0.004738 0.008216 -0.022927 77 0.002433 0.003581 -0.053409 78 0.010254 0.006213 -0.032295 79 0.000382 0.009482 0.003727 80 0.000366 -0.012342 0.005860 81 0.002770 0.008786 -0.009632 82 0.003145 -0.003758 -0.003767 83 -0.000468 0.008639 -0.003938 84 -0.001947 -0.005929 0.002926 85 -0.000578 0.031002 0.102782 86 -0.002922 0.038187 0.096090 87 -0.002108 0.034089 0.105439 88 -0.003736 0.036868 0.087851 89 0.000557 0.029272 0.109652 90 0.003670 0.037688 0.102185 91 -0.002255 -0.019711 -0.095904 92 -0.003240 -0.013275 -0.102617 93 0.000580 -0.018230 -0.098047 94 0.000960 -0.014978 -0.100584 95 0.000736 -0.022331 -0.104007 96 0.001744 -0.008350 -0.099488 97 0.000249 0.023349 0.152803 98 0.001021 0.020890 0.155927 99 0.000147 0.023604 0.152923 100 0.000985 0.021335 0.155062 101 0.000135 0.022440 0.152642 102 -0.000386 0.020695 0.155516 103 0.002090 -0.016548 0.013154 104 0.002124 -0.018611 0.012790 105 -0.001615 -0.016018 0.012743 106 -0.001424 -0.018160 0.011425 107 -0.000086 -0.014933 0.013842 108 0.000467 -0.017397 0.015024 109 0.000180 -0.171049 -0.167802 110 0.000453 -0.169433 -0.170736 111 -0.000211 -0.170083 -0.168091 112 -0.000448 -0.168838 -0.170292 113 -0.001027 -0.169572 -0.168773 114 -0.000914 -0.169791 -0.169994 115 -0.000750 0.069019 -0.202913 116 -0.001445 0.070997 -0.202789 117 -0.000028 0.068655 -0.201706 118 -0.000435 0.069232 -0.203710 119 0.000477 0.066252 -0.204063 120 0.000018 0.070667 -0.202905 121 -0.000205 0.067539 -0.341935 122 -0.000298 0.066352 -0.339118 123 0.000027 0.068363 -0.336486 124 0.000282 0.067288 -0.335827 125 0.000050 0.066906 -0.349849 126 0.000244 0.065042 -0.350435 127 -0.000029 -0.029978 -0.205505 128 0.000022 -0.030609 -0.207836 129 0.000040 -0.030862 -0.210451 130 -0.000041 -0.031086 -0.210002 131 0.000003 -0.028855 -0.197201 132 -0.000048 -0.028991 -0.196227 133 0.009507 0.054138 -2.627477 134 -0.006238 -0.121176 -1.079940 ---------------------------------------- Tot 0.095107 -0.443835 -0.917502 ---------------------------------------- Max 2.627477 Res 0.282385 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.627477 constrained Stress-tensor-Voigt (kbar): -20.28 -19.89 -8.44 -0.01 -0.23 -0.01 (Free)E + p*V (eV/cell) -118028.5846 Target enthalpy (eV/cell) -118082.1990 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 2.544 1.497 0.003 0.199 0.312 0.202 0.026 0.034 0.025 0.049 0.050 0.048 0.050 0.049 134 2.665 1.638 0.004 0.197 0.295 0.205 0.023 0.034 0.024 0.046 0.050 0.049 0.051 0.048 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.722 1.853 -0.031 1.720 1.712 1.703 -0.089 -0.087 -0.086 0.006 0.005 0.004 0.006 0.007 2 6.752 1.845 -0.027 1.659 1.911 1.631 -0.078 -0.141 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.740 1.856 -0.036 1.693 1.781 1.685 -0.084 -0.099 -0.086 0.007 0.006 0.004 0.006 0.008 4 6.758 1.847 -0.028 1.661 1.890 1.656 -0.080 -0.140 -0.077 0.007 0.006 0.004 0.006 0.006 5 6.740 1.856 -0.036 1.692 1.784 1.683 -0.084 -0.100 -0.086 0.007 0.006 0.004 0.006 0.008 6 6.759 1.847 -0.028 1.661 1.890 1.656 -0.080 -0.140 -0.077 0.007 0.006 0.004 0.006 0.006 7 6.743 1.857 -0.036 1.675 1.804 1.687 -0.086 -0.107 -0.080 0.008 0.006 0.003 0.006 0.006 8 6.758 1.845 -0.027 1.665 1.905 1.636 -0.077 -0.140 -0.078 0.007 0.006 0.004 0.006 0.007 9 6.722 1.852 -0.031 1.721 1.710 1.704 -0.090 -0.087 -0.087 0.006 0.005 0.004 0.006 0.007 10 6.752 1.845 -0.027 1.659 1.910 1.631 -0.078 -0.141 -0.076 0.006 0.006 0.003 0.006 0.007 11 6.772 1.849 -0.030 1.658 1.900 1.665 -0.078 -0.142 -0.080 0.006 0.006 0.004 0.006 0.007 12 6.721 1.856 -0.032 1.684 1.725 1.721 -0.085 -0.089 -0.088 0.008 0.006 0.004 0.005 0.006 25 6.802 1.857 -0.040 1.756 1.752 1.750 -0.102 -0.105 -0.099 0.007 0.007 0.005 0.007 0.006 26 6.800 1.860 -0.041 1.753 1.758 1.746 -0.100 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 27 6.802 1.857 -0.040 1.756 1.753 1.751 -0.102 -0.105 -0.099 0.007 0.007 0.005 0.007 0.006 28 6.800 1.860 -0.041 1.753 1.758 1.746 -0.100 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 29 6.820 1.858 -0.044 1.765 1.759 1.762 -0.105 -0.107 -0.103 0.007 0.008 0.005 0.008 0.007 30 6.792 1.858 -0.039 1.749 1.746 1.747 -0.099 -0.106 -0.099 0.006 0.007 0.006 0.008 0.006 31 6.804 1.858 -0.041 1.751 1.761 1.750 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.006 32 6.816 1.858 -0.043 1.764 1.756 1.761 -0.104 -0.107 -0.104 0.007 0.008 0.005 0.008 0.007 33 6.805 1.858 -0.041 1.751 1.762 1.750 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.006 34 6.817 1.858 -0.043 1.764 1.756 1.761 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 35 6.810 1.858 -0.042 1.751 1.767 1.753 -0.102 -0.109 -0.101 0.007 0.008 0.005 0.007 0.007 36 6.803 1.859 -0.041 1.752 1.762 1.747 -0.101 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 49 6.818 1.855 -0.041 1.764 1.756 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.819 1.855 -0.042 1.767 1.755 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.824 1.854 -0.042 1.767 1.759 1.766 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 52 6.817 1.855 -0.041 1.766 1.754 1.761 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.824 1.854 -0.042 1.767 1.759 1.766 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 54 6.818 1.855 -0.041 1.766 1.755 1.761 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.815 1.855 -0.041 1.757 1.762 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.817 1.856 -0.041 1.760 1.761 1.760 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.815 1.855 -0.041 1.757 1.761 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.817 1.855 -0.041 1.760 1.760 1.761 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 59 6.819 1.856 -0.042 1.759 1.763 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.824 1.856 -0.043 1.766 1.759 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.765 1.766 -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 1.764 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 1.750 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 11.161 0.302 0.275 1.969 1.979 1.964 1.977 1.968 0.008 0.006 0.008 0.006 0.008 0.226 0.241 0.225 14 11.135 0.317 0.251 1.949 1.975 1.959 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.234 0.237 0.232 15 11.160 0.299 0.277 1.969 1.979 1.964 1.977 1.968 0.008 0.006 0.008 0.006 0.008 0.225 0.241 0.225 16 11.136 0.318 0.251 1.949 1.975 1.959 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.234 0.237 0.232 17 11.162 0.293 0.279 1.974 1.971 1.964 1.979 1.966 0.007 0.007 0.008 0.006 0.007 0.240 0.237 0.223 18 11.144 0.343 0.233 1.953 1.979 1.965 1.978 1.962 0.009 0.008 0.010 0.008 0.010 0.216 0.233 0.236 19 11.139 0.324 0.241 1.961 1.977 1.966 1.978 1.959 0.009 0.008 0.010 0.007 0.009 0.232 0.236 0.222 20 11.158 0.295 0.277 1.968 1.977 1.965 1.973 1.970 0.007 0.007 0.008 0.007 0.008 0.226 0.236 0.235 21 11.139 0.324 0.241 1.961 1.977 1.966 1.978 1.959 0.009 0.008 0.010 0.007 0.009 0.232 0.236 0.222 22 11.158 0.294 0.278 1.968 1.977 1.964 1.973 1.970 0.007 0.007 0.008 0.007 0.008 0.226 0.236 0.235 23 11.143 0.263 0.301 1.967 1.972 1.962 1.979 1.961 0.009 0.007 0.008 0.007 0.009 0.237 0.242 0.221 24 11.148 0.329 0.241 1.961 1.978 1.965 1.975 1.959 0.009 0.007 0.010 0.008 0.009 0.219 0.237 0.239 37 11.180 0.359 0.224 1.975 1.979 1.974 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.233 38 11.168 0.343 0.233 1.972 1.978 1.972 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.230 0.225 0.232 39 11.169 0.335 0.237 1.975 1.979 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.230 0.227 0.232 40 11.177 0.358 0.226 1.972 1.978 1.972 1.978 1.973 0.006 0.006 0.008 0.006 0.007 0.232 0.225 0.232 41 11.169 0.335 0.237 1.975 1.979 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.230 0.227 0.232 42 11.177 0.357 0.226 1.972 1.978 1.973 1.978 1.973 0.006 0.006 0.008 0.006 0.007 0.232 0.224 0.232 43 11.181 0.361 0.224 1.974 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.230 0.223 0.235 44 11.175 0.352 0.229 1.973 1.978 1.973 1.978 1.973 0.006 0.006 0.007 0.006 0.006 0.232 0.225 0.231 45 11.175 0.350 0.229 1.974 1.978 1.974 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.228 0.225 0.234 46 11.172 0.338 0.236 1.974 1.978 1.972 1.978 1.974 0.006 0.006 0.007 0.006 0.006 0.234 0.227 0.231 47 11.180 0.359 0.224 1.974 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.230 0.223 0.235 48 11.174 0.350 0.230 1.973 1.978 1.973 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.232 0.225 0.231 61 11.168 0.327 0.239 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.169 0.327 0.239 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 63 11.168 0.327 0.240 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.166 0.323 0.242 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 65 11.169 0.327 0.239 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.167 0.324 0.241 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 67 11.170 0.338 0.233 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.174 0.342 0.232 1.975 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.231 69 11.175 0.343 0.231 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.230 70 11.172 0.342 0.231 1.975 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 11.174 0.343 0.231 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.230 72 11.172 0.341 0.231 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.981 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.981 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 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 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 251 MB siesta: ============================== Begin CG move = 2 ============================== outcoor: Atomic coordinates (fractional): 0.47343246 0.42360221 0.37914814 2 1 O 0.48344577 0.91873876 0.37466166 2 2 O 0.98048754 0.17201867 0.37719235 2 3 O 0.98523588 0.66980616 0.37543504 2 4 O 0.65483930 0.17208504 0.37718729 2 5 O 0.64978189 0.66979933 0.37533566 2 6 O 0.81764952 0.41767975 0.37735802 2 7 O 0.81762342 0.92132690 0.37464998 2 8 O 0.16169450 0.42355936 0.37916803 2 9 O 0.15188129 0.91877693 0.37476847 2 10 O 0.31770778 0.16723400 0.37621309 2 11 O 0.31755271 0.65676289 0.38006019 2 12 O 0.64639655 0.33997232 0.36673473 3 13 Zn 0.65128705 0.83677531 0.36570404 3 14 Zn 0.98884340 0.34012350 0.36669320 3 15 Zn 0.98408173 0.83674643 0.36574235 3 16 Zn 0.31770679 0.32785017 0.36354139 3 17 Zn 0.31763458 0.83101394 0.36758315 3 18 Zn 0.48190238 0.08526631 0.36561424 3 19 Zn 0.48753219 0.58841082 0.36338113 3 20 Zn 0.15359791 0.08519153 0.36562591 3 21 Zn 0.14747954 0.58850070 0.36340391 3 22 Zn 0.81756427 0.08330344 0.36459361 3 23 Zn 0.81760191 0.59019222 0.36567245 3 24 Zn 0.65005147 0.33052508 0.32407689 2 25 O 0.65088788 0.82932015 0.32243741 2 26 O 0.98534586 0.33065939 0.32410290 2 27 O 0.98454918 0.82935879 0.32250129 2 28 O 0.31769543 0.32985180 0.32208782 2 29 O 0.31766754 0.82672108 0.32375825 2 30 O 0.48472491 0.08114648 0.32233095 2 31 O 0.48316030 0.58022780 0.32179954 2 32 O 0.15078938 0.08104892 0.32236782 2 33 O 0.15225801 0.58015407 0.32186063 2 34 O 0.81761926 0.08149242 0.32238302 2 35 O 0.81757990 0.57989981 0.32244195 2 36 O 0.81768628 0.41199042 0.30960724 3 37 Zn 0.81773066 0.91300079 0.30943800 3 38 Zn 0.14984266 0.41207768 0.30907751 3 39 Zn 0.15208624 0.91238759 0.30963825 3 40 Zn 0.48558164 0.41204145 0.30908729 3 41 Zn 0.48328140 0.91241579 0.30965582 3 42 Zn 0.65097268 0.16389129 0.30885471 3 43 Zn 0.65165316 0.66320124 0.30864433 3 44 Zn 0.31774267 0.16211499 0.30845167 3 45 Zn 0.31765811 0.66392282 0.30769129 3 46 Zn 0.98446683 0.16391438 0.30897451 3 47 Zn 0.98369004 0.66317748 0.30874392 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 0.31648350 0.49991731 0.40865983 1 133 Al 0.81896094 0.24619957 0.40855494 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 3 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -8.6883 D Electric field for dipole correction = -0.000000 0.000000 0.002401 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118085.2150 -118082.7814 -118082.8985 0.8928 -4.3916 Dipole moment in unit cell = -0.0000 0.0000 43.7799 D Electric field for dipole correction = 0.000000 -0.000000 -0.012101 Ry/Bohr/e siesta: 2 -118442.2657 -118063.9398 -118063.9403 22.9384 0.4883 Dipole moment in unit cell = 0.0000 -0.0000 -8.0731 D Electric field for dipole correction = -0.000000 0.000000 0.002231 Ry/Bohr/e siesta: 3 -118084.7049 -118082.7944 -118082.9368 0.8346 -4.4409 Dipole moment in unit cell = 0.0000 -0.0000 -2.1587 D Electric field for dipole correction = -0.000000 0.000000 0.000597 Ry/Bohr/e siesta: 4 -118084.5155 -118082.5374 -118082.5396 0.4094 -4.4780 Dipole moment in unit cell = 0.0000 -0.0000 -2.7920 D Electric field for dipole correction = -0.000000 0.000000 0.000772 Ry/Bohr/e siesta: 5 -118084.0937 -118082.5878 -118082.6820 0.3970 -4.5251 Dipole moment in unit cell = 0.0000 -0.0000 -3.1854 D Electric field for dipole correction = -0.000000 0.000000 0.000880 Ry/Bohr/e siesta: 6 -118083.7919 -118082.6231 -118082.7222 0.3853 -4.5710 Dipole moment in unit cell = 0.0000 -0.0000 -4.1652 D Electric field for dipole correction = -0.000000 0.000000 0.001151 Ry/Bohr/e siesta: 7 -118083.1282 -118082.6992 -118082.8035 0.2557 -4.6781 Dipole moment in unit cell = 0.0000 -0.0000 -4.6221 D Electric field for dipole correction = -0.000000 0.000000 0.001278 Ry/Bohr/e siesta: 8 -118083.0234 -118082.7290 -118082.8489 0.2273 -4.6938 Dipole moment in unit cell = 0.0000 -0.0000 -4.6221 D Electric field for dipole correction = -0.000000 0.000000 0.001278 Ry/Bohr/e siesta: 9 -118083.0234 -118082.7289 -118082.8294 0.2273 -4.6938 Dipole moment in unit cell = 0.0000 -0.0000 -4.4722 D Electric field for dipole correction = -0.000000 0.000000 0.001236 Ry/Bohr/e siesta: 10 -118082.9873 -118082.7206 -118082.8210 0.1774 -4.7035 Dipole moment in unit cell = 0.0000 -0.0000 -4.7407 D Electric field for dipole correction = -0.000000 0.000000 0.001310 Ry/Bohr/e siesta: 11 -118082.9459 -118082.7401 -118082.8633 0.1756 -4.7013 Dipole moment in unit cell = 0.0000 -0.0000 -4.7135 D Electric field for dipole correction = -0.000000 0.000000 0.001303 Ry/Bohr/e siesta: 12 -118082.9293 -118082.7403 -118082.8658 0.0685 -4.7130 Dipole moment in unit cell = 0.0000 -0.0000 -4.7433 D Electric field for dipole correction = -0.000000 0.000000 0.001311 Ry/Bohr/e siesta: 13 -118082.9305 -118082.7466 -118082.8666 0.0984 -4.7202 Dipole moment in unit cell = 0.0000 -0.0000 -4.6350 D Electric field for dipole correction = -0.000000 0.000000 0.001281 Ry/Bohr/e siesta: 14 -118082.9220 -118082.7469 -118082.8578 0.0710 -4.7283 Dipole moment in unit cell = 0.0000 -0.0000 -4.7272 D Electric field for dipole correction = -0.000000 0.000000 0.001307 Ry/Bohr/e siesta: 15 -118082.9625 -118082.7748 -118082.8945 0.2867 -4.7469 Dipole moment in unit cell = 0.0000 -0.0000 -4.7093 D Electric field for dipole correction = -0.000000 0.000000 0.001302 Ry/Bohr/e siesta: 16 -118082.9587 -118082.7780 -118082.8693 0.2644 -4.7501 Dipole moment in unit cell = 0.0000 -0.0000 -4.5136 D Electric field for dipole correction = -0.000000 0.000000 0.001248 Ry/Bohr/e siesta: 17 -118082.9154 -118082.7854 -118082.8774 0.0476 -4.7633 Dipole moment in unit cell = 0.0000 -0.0000 -4.5456 D Electric field for dipole correction = -0.000000 0.000000 0.001256 Ry/Bohr/e siesta: 18 -118082.9132 -118082.7833 -118082.8964 0.0399 -4.7592 Dipole moment in unit cell = 0.0000 -0.0000 -4.4076 D Electric field for dipole correction = -0.000000 0.000000 0.001218 Ry/Bohr/e siesta: 19 -118082.9211 -118082.7854 -118082.8983 0.1483 -4.7682 Dipole moment in unit cell = 0.0000 -0.0000 -4.5103 D Electric field for dipole correction = -0.000000 0.000000 0.001247 Ry/Bohr/e siesta: 20 -118082.9110 -118082.8036 -118082.9187 0.0632 -4.7776 Dipole moment in unit cell = 0.0000 -0.0000 -4.5981 D Electric field for dipole correction = -0.000000 0.000000 0.001271 Ry/Bohr/e siesta: 21 -118082.9110 -118082.8195 -118082.9309 0.0217 -4.7820 Dipole moment in unit cell = 0.0000 -0.0000 -4.5935 D Electric field for dipole correction = -0.000000 0.000000 0.001270 Ry/Bohr/e siesta: 22 -118082.9105 -118082.8249 -118082.9343 0.0460 -4.7838 Dipole moment in unit cell = 0.0000 -0.0000 -4.5821 D Electric field for dipole correction = -0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 23 -118082.9088 -118082.8230 -118082.9345 0.0582 -4.7834 Dipole moment in unit cell = 0.0000 -0.0000 -4.6325 D Electric field for dipole correction = -0.000000 0.000000 0.001280 Ry/Bohr/e siesta: 24 -118082.9054 -118082.8308 -118082.9434 0.0435 -4.7802 Dipole moment in unit cell = 0.0000 -0.0000 -4.7572 D Electric field for dipole correction = -0.000000 0.000000 0.001315 Ry/Bohr/e siesta: 25 -118082.9040 -118082.8449 -118082.9580 0.0083 -4.7684 Dipole moment in unit cell = 0.0000 -0.0000 -4.7454 D Electric field for dipole correction = -0.000000 0.000000 0.001312 Ry/Bohr/e siesta: 26 -118082.9040 -118082.8457 -118082.9573 0.0149 -4.7696 Dipole moment in unit cell = 0.0000 -0.0000 -4.7153 D Electric field for dipole correction = -0.000000 0.000000 0.001303 Ry/Bohr/e siesta: 27 -118082.9017 -118082.8598 -118082.9714 0.0198 -4.7694 Dipole moment in unit cell = 0.0000 -0.0000 -4.7083 D Electric field for dipole correction = -0.000000 0.000000 0.001301 Ry/Bohr/e siesta: 28 -118082.9020 -118082.8670 -118082.9796 0.0074 -4.7700 Dipole moment in unit cell = 0.0000 -0.0000 -4.7063 D Electric field for dipole correction = -0.000000 0.000000 0.001301 Ry/Bohr/e siesta: 29 -118082.9011 -118082.8726 -118082.9848 0.0089 -4.7671 Dipole moment in unit cell = 0.0000 -0.0000 -4.6901 D Electric field for dipole correction = -0.000000 0.000000 0.001296 Ry/Bohr/e siesta: 30 -118082.9014 -118082.8791 -118082.9918 0.0038 -4.7659 Dipole moment in unit cell = 0.0000 -0.0000 -4.6913 D Electric field for dipole correction = -0.000000 0.000000 0.001297 Ry/Bohr/e siesta: 31 -118082.9012 -118082.8796 -118082.9919 0.0036 -4.7650 Dipole moment in unit cell = 0.0000 -0.0000 -4.6836 D Electric field for dipole correction = -0.000000 0.000000 0.001295 Ry/Bohr/e siesta: 32 -118082.9015 -118082.8844 -118082.9969 0.0029 -4.7645 Dipole moment in unit cell = 0.0000 -0.0000 -4.6778 D Electric field for dipole correction = -0.000000 0.000000 0.001293 Ry/Bohr/e siesta: 33 -118082.9015 -118082.8888 -118083.0009 0.0026 -4.7643 Dipole moment in unit cell = 0.0000 -0.0000 -4.6772 D Electric field for dipole correction = -0.000000 0.000000 0.001293 Ry/Bohr/e siesta: 34 -118082.9016 -118082.8911 -118083.0031 0.0021 -4.7646 Dipole moment in unit cell = 0.0000 -0.0000 -4.6695 D Electric field for dipole correction = -0.000000 0.000000 0.001291 Ry/Bohr/e siesta: 35 -118082.9016 -118082.8941 -118083.0061 0.0016 -4.7660 Dipole moment in unit cell = 0.0000 -0.0000 -4.6621 D Electric field for dipole correction = -0.000000 0.000000 0.001289 Ry/Bohr/e siesta: 36 -118082.9015 -118082.8972 -118083.0091 0.0013 -4.7674 Dipole moment in unit cell = 0.0000 -0.0000 -4.6596 D Electric field for dipole correction = -0.000000 0.000000 0.001288 Ry/Bohr/e siesta: 37 -118082.9015 -118082.8986 -118083.0107 0.0012 -4.7677 Dipole moment in unit cell = 0.0000 -0.0000 -4.6597 D Electric field for dipole correction = -0.000000 0.000000 0.001288 Ry/Bohr/e siesta: 38 -118082.9014 -118082.9010 -118083.0131 0.0010 -4.7675 Dipole moment in unit cell = 0.0000 -0.0000 -4.6647 D Electric field for dipole correction = -0.000000 0.000000 0.001289 Ry/Bohr/e siesta: 39 -118082.9014 -118082.9017 -118083.0139 0.0011 -4.7671 Dipole moment in unit cell = 0.0000 -0.0000 -4.6648 D Electric field for dipole correction = -0.000000 0.000000 0.001289 Ry/Bohr/e siesta: 40 -118082.9014 -118082.9018 -118083.0140 0.0011 -4.7671 Dipole moment in unit cell = 0.0000 -0.0000 -4.6653 D Electric field for dipole correction = -0.000000 0.000000 0.001290 Ry/Bohr/e siesta: 41 -118082.9013 -118082.9030 -118083.0153 0.0008 -4.7669 Dipole moment in unit cell = 0.0000 -0.0000 -4.6673 D Electric field for dipole correction = -0.000000 0.000000 0.001290 Ry/Bohr/e siesta: 42 -118082.9013 -118082.9036 -118083.0158 0.0009 -4.7667 Dipole moment in unit cell = 0.0000 -0.0000 -4.6711 D Electric field for dipole correction = -0.000000 0.000000 0.001291 Ry/Bohr/e siesta: 43 -118082.9013 -118082.9034 -118083.0156 0.0006 -4.7665 Dipole moment in unit cell = 0.0000 -0.0000 -4.6743 D Electric field for dipole correction = -0.000000 0.000000 0.001292 Ry/Bohr/e siesta: 44 -118082.9014 -118082.9027 -118083.0150 0.0006 -4.7662 Dipole moment in unit cell = 0.0000 -0.0000 -4.6748 D Electric field for dipole correction = -0.000000 0.000000 0.001292 Ry/Bohr/e siesta: 45 -118082.9013 -118082.9026 -118083.0148 0.0006 -4.7661 Dipole moment in unit cell = 0.0000 -0.0000 -4.6748 D Electric field for dipole correction = -0.000000 0.000000 0.001292 Ry/Bohr/e siesta: 46 -118082.9014 -118082.9046 -118083.0168 0.0005 -4.7658 Dipole moment in unit cell = 0.0000 -0.0000 -4.6744 D Electric field for dipole correction = -0.000000 0.000000 0.001292 Ry/Bohr/e siesta: 47 -118082.9014 -118082.9046 -118083.0167 0.0004 -4.7659 Dipole moment in unit cell = 0.0000 -0.0000 -4.6739 D Electric field for dipole correction = -0.000000 0.000000 0.001292 Ry/Bohr/e siesta: E_KS(eV) = -118082.9042 siesta: Atomic forces (eV/Ang): 1 -0.902089 0.489776 1.221210 2 0.079457 -0.117411 0.143807 3 -0.728669 0.414110 1.398909 4 0.010788 -0.023637 0.171000 5 0.717332 0.377967 1.376998 6 0.009936 -0.016791 0.170898 7 0.003553 -0.694128 1.254774 8 0.006503 -0.464819 0.257648 9 0.924334 0.503902 1.250046 10 -0.080913 -0.126304 0.147128 11 0.000615 0.120497 0.256932 12 -0.007037 -0.976275 1.219847 13 -0.587135 0.147611 -0.676414 14 0.002567 -0.020647 0.007819 15 0.566936 0.136571 -0.704060 16 0.001051 -0.009798 0.006588 17 0.004234 -0.089851 -0.264066 18 0.005556 -0.174803 0.021978 19 0.278958 0.079556 0.073639 20 0.180683 0.118180 -0.236319 21 -0.273200 0.070316 0.070283 22 -0.209569 0.130604 -0.252021 23 0.004840 -0.260756 -0.809849 24 0.003510 -0.249131 0.071583 25 -0.045362 0.028597 0.097569 26 0.009772 0.003319 -0.029006 27 0.049801 0.028437 0.094160 28 -0.010749 0.006535 -0.030395 29 -0.003713 0.034620 0.001397 30 -0.000548 -0.075134 0.088459 31 0.071882 0.075080 0.083566 32 -0.015760 -0.054297 0.023325 33 -0.070237 0.078706 0.083816 34 0.014760 -0.049544 0.012326 35 0.002588 0.072569 -0.137884 36 0.002007 -0.116970 0.097544 37 -0.001422 0.044076 -0.140245 38 0.001457 -0.069870 -0.063800 39 0.062795 0.042566 -0.162052 40 -0.016361 -0.011391 -0.021716 41 -0.060910 0.048644 -0.160414 42 0.017305 -0.014471 -0.020881 43 -0.025438 -0.042926 -0.149459 44 0.004220 0.024454 -0.052177 45 -0.007774 0.001483 -0.070749 46 0.000316 0.014241 -0.116400 47 0.024967 -0.039789 -0.160511 48 0.004978 0.027945 -0.035118 49 -0.000737 -0.055924 0.399989 50 -0.000417 0.005719 0.201467 51 -0.014876 -0.004009 0.183155 52 0.050392 -0.023498 0.308420 53 0.015819 -0.007547 0.179640 54 -0.048873 -0.030231 0.307271 55 0.002566 0.064635 0.492403 56 -0.018652 -0.036130 0.401350 57 -0.007864 0.060820 0.432277 58 0.015904 -0.047646 0.341497 59 -0.001296 0.018059 0.347011 60 -0.001244 -0.006165 0.148094 61 -0.011018 0.010626 0.082163 62 -0.007587 0.043069 0.062895 63 0.014039 0.014259 0.071432 64 0.059398 0.026059 0.013894 65 0.005761 0.010960 0.077106 66 -0.044889 0.024504 0.021043 67 -0.002006 -0.066014 -0.084275 68 -0.000706 0.040299 -0.103696 69 -0.007858 -0.064691 -0.107555 70 -0.006703 -0.014334 -0.031678 71 0.013459 -0.061128 -0.114904 72 0.010138 -0.008982 -0.036006 73 0.001350 0.007725 -0.046594 74 -0.000661 0.001843 -0.030924 75 0.002114 0.006574 -0.041108 76 -0.004978 0.005645 -0.013876 77 0.001028 0.005964 -0.045558 78 0.010459 0.003680 -0.023259 79 0.000378 0.011386 0.015115 80 0.000368 -0.013754 0.010769 81 0.002251 0.009674 0.003605 82 0.002775 -0.004565 0.001517 83 0.000080 0.009573 0.009304 84 -0.001629 -0.006715 0.008211 85 -0.000162 0.028886 0.096301 86 -0.002688 0.040027 0.092288 87 -0.002097 0.032187 0.101320 88 -0.003728 0.038872 0.083480 89 0.000138 0.027154 0.103198 90 0.003429 0.039528 0.098404 91 -0.001719 -0.018836 -0.101749 92 -0.003167 -0.013791 -0.104949 93 0.000580 -0.017391 -0.104604 94 0.000969 -0.015911 -0.103456 95 0.000210 -0.021452 -0.109886 96 0.001671 -0.008845 -0.101849 97 0.000254 0.023785 0.154214 98 0.001016 0.020430 0.157095 99 0.000044 0.024119 0.154327 100 0.000871 0.020887 0.156603 101 0.000231 0.022919 0.154077 102 -0.000281 0.020263 0.157065 103 0.002087 -0.016841 0.015213 104 0.002136 -0.018632 0.013812 105 -0.001478 -0.016366 0.014684 106 -0.001392 -0.018186 0.012280 107 -0.000211 -0.015269 0.015785 108 0.000431 -0.017447 0.015885 109 0.000205 -0.170898 -0.167936 110 0.000278 -0.168780 -0.171052 111 -0.000251 -0.169928 -0.168230 112 -0.000277 -0.168186 -0.170609 113 -0.001027 -0.169329 -0.168999 114 -0.000912 -0.169122 -0.170407 115 -0.000710 0.068308 -0.203370 116 -0.001385 0.070941 -0.202871 117 -0.000069 0.067947 -0.202167 118 -0.000501 0.069173 -0.203788 119 0.000480 0.065612 -0.204453 120 0.000021 0.070483 -0.202879 121 -0.000224 0.067634 -0.341823 122 -0.000259 0.066278 -0.338991 123 0.000028 0.068475 -0.336388 124 0.000271 0.067197 -0.335681 125 0.000063 0.067029 -0.349733 126 0.000187 0.064962 -0.350315 127 -0.000037 -0.029955 -0.205524 128 0.000033 -0.030592 -0.207859 129 0.000040 -0.030825 -0.210474 130 -0.000041 -0.031072 -0.210013 131 0.000012 -0.028832 -0.197221 132 -0.000058 -0.028973 -0.196252 133 0.013561 0.084044 -3.035553 134 -0.005791 -0.153531 -1.752120 ---------------------------------------- Tot 0.047885 -0.960494 -0.485266 ---------------------------------------- Max 3.035553 Res 0.292236 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.035553 constrained Stress-tensor-Voigt (kbar): -19.56 -19.44 -8.53 -0.01 -0.19 -0.01 (Free)E + p*V (eV/cell) -118030.5990 Target enthalpy (eV/cell) -118083.0164 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 2.500 1.376 0.004 0.211 0.318 0.213 0.036 0.039 0.033 0.056 0.051 0.055 0.051 0.057 134 2.623 1.551 0.004 0.204 0.305 0.213 0.026 0.036 0.028 0.050 0.050 0.052 0.051 0.052 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.719 1.849 -0.029 1.732 1.693 1.708 -0.091 -0.084 -0.088 0.006 0.005 0.004 0.006 0.007 2 6.758 1.844 -0.027 1.665 1.912 1.632 -0.079 -0.142 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.723 1.856 -0.033 1.699 1.745 1.690 -0.084 -0.092 -0.087 0.007 0.006 0.004 0.006 0.008 4 6.765 1.847 -0.029 1.669 1.890 1.657 -0.081 -0.140 -0.076 0.007 0.006 0.004 0.006 0.006 5 6.723 1.856 -0.033 1.699 1.747 1.689 -0.084 -0.093 -0.087 0.007 0.006 0.004 0.006 0.008 6 6.765 1.847 -0.029 1.669 1.890 1.657 -0.081 -0.140 -0.076 0.007 0.006 0.004 0.006 0.006 7 6.729 1.858 -0.034 1.684 1.773 1.687 -0.087 -0.101 -0.080 0.008 0.006 0.003 0.005 0.006 8 6.765 1.845 -0.028 1.671 1.904 1.640 -0.076 -0.140 -0.079 0.007 0.006 0.004 0.006 0.007 9 6.719 1.848 -0.029 1.733 1.692 1.710 -0.092 -0.083 -0.088 0.006 0.005 0.004 0.006 0.007 10 6.757 1.844 -0.027 1.665 1.911 1.633 -0.078 -0.142 -0.076 0.006 0.006 0.004 0.006 0.007 11 6.781 1.849 -0.032 1.668 1.904 1.663 -0.078 -0.143 -0.080 0.007 0.006 0.004 0.007 0.007 12 6.714 1.852 -0.029 1.692 1.702 1.728 -0.087 -0.084 -0.088 0.008 0.006 0.004 0.005 0.006 25 6.806 1.857 -0.041 1.765 1.746 1.755 -0.104 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 26 6.802 1.859 -0.042 1.754 1.761 1.745 -0.101 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 27 6.807 1.857 -0.041 1.765 1.746 1.756 -0.104 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 28 6.802 1.859 -0.042 1.754 1.760 1.745 -0.101 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 29 6.822 1.858 -0.044 1.771 1.755 1.763 -0.106 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.793 1.858 -0.039 1.751 1.746 1.749 -0.099 -0.106 -0.100 0.006 0.007 0.006 0.008 0.006 31 6.807 1.858 -0.042 1.755 1.761 1.750 -0.102 -0.109 -0.099 0.007 0.008 0.006 0.008 0.006 32 6.818 1.858 -0.044 1.767 1.752 1.764 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 33 6.807 1.858 -0.042 1.756 1.761 1.750 -0.102 -0.109 -0.100 0.007 0.008 0.006 0.008 0.006 34 6.818 1.858 -0.044 1.768 1.752 1.764 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.007 35 6.817 1.858 -0.043 1.760 1.764 1.758 -0.104 -0.108 -0.102 0.007 0.008 0.005 0.008 0.007 36 6.806 1.858 -0.042 1.754 1.762 1.749 -0.101 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 49 6.819 1.855 -0.042 1.766 1.755 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.820 1.855 -0.042 1.767 1.755 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.825 1.854 -0.042 1.769 1.758 1.767 -0.105 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.767 1.755 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.825 1.854 -0.042 1.769 1.758 1.767 -0.105 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.767 1.755 1.762 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.816 1.855 -0.041 1.758 1.761 1.762 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.818 1.855 -0.042 1.760 1.761 1.761 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.041 1.758 1.760 1.762 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.817 1.855 -0.041 1.761 1.760 1.761 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.820 1.855 -0.042 1.760 1.763 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.825 1.856 -0.043 1.767 1.759 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.767 -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 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.748 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 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.773 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 11.163 0.310 0.267 1.971 1.980 1.966 1.977 1.970 0.007 0.006 0.008 0.006 0.008 0.226 0.239 0.223 14 11.138 0.319 0.250 1.949 1.976 1.960 1.975 1.958 0.010 0.009 0.011 0.009 0.011 0.234 0.237 0.232 15 11.163 0.308 0.269 1.971 1.979 1.966 1.977 1.970 0.007 0.006 0.008 0.006 0.008 0.226 0.239 0.223 16 11.139 0.319 0.250 1.950 1.976 1.960 1.975 1.958 0.010 0.009 0.011 0.009 0.011 0.234 0.237 0.232 17 11.160 0.289 0.282 1.976 1.972 1.964 1.980 1.967 0.007 0.007 0.008 0.005 0.006 0.239 0.236 0.221 18 11.152 0.351 0.228 1.955 1.980 1.966 1.978 1.965 0.009 0.007 0.010 0.008 0.010 0.214 0.233 0.238 19 11.150 0.335 0.236 1.963 1.977 1.967 1.979 1.962 0.009 0.007 0.009 0.007 0.009 0.234 0.236 0.221 20 11.155 0.291 0.280 1.969 1.978 1.964 1.973 1.972 0.007 0.006 0.008 0.007 0.007 0.225 0.234 0.235 21 11.150 0.335 0.236 1.963 1.977 1.967 1.979 1.962 0.009 0.007 0.009 0.007 0.009 0.234 0.236 0.221 22 11.155 0.290 0.281 1.969 1.978 1.964 1.973 1.972 0.007 0.006 0.008 0.007 0.007 0.224 0.234 0.235 23 11.138 0.260 0.300 1.968 1.972 1.962 1.979 1.963 0.009 0.007 0.008 0.006 0.008 0.237 0.239 0.221 24 11.158 0.339 0.237 1.962 1.980 1.966 1.975 1.962 0.008 0.007 0.009 0.008 0.009 0.218 0.237 0.241 37 11.181 0.361 0.223 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.231 38 11.169 0.344 0.233 1.972 1.979 1.972 1.978 1.973 0.006 0.005 0.007 0.006 0.007 0.230 0.225 0.232 39 11.170 0.335 0.237 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.232 40 11.179 0.360 0.224 1.973 1.979 1.973 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.232 0.225 0.232 41 11.170 0.335 0.237 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.232 42 11.179 0.360 0.224 1.973 1.979 1.973 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.232 0.225 0.232 43 11.182 0.361 0.223 1.975 1.979 1.974 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.229 0.224 0.235 44 11.176 0.353 0.228 1.974 1.979 1.973 1.978 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.225 0.230 45 11.177 0.352 0.228 1.975 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.005 0.006 0.228 0.225 0.234 46 11.172 0.338 0.236 1.974 1.978 1.972 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.227 0.231 47 11.181 0.359 0.224 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.229 0.224 0.235 48 11.176 0.352 0.229 1.973 1.979 1.973 1.978 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.225 0.230 61 11.168 0.327 0.239 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.169 0.327 0.239 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.234 63 11.168 0.327 0.239 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.166 0.323 0.242 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 65 11.169 0.327 0.239 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.167 0.323 0.241 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 67 11.170 0.338 0.233 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.174 0.342 0.231 1.975 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 11.175 0.343 0.231 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.172 0.342 0.231 1.975 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 11.174 0.342 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 11.172 0.342 0.231 1.975 1.980 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 257 MB siesta: ============================== Begin CG move = 3 ============================== outcoor: Atomic coordinates (fractional): 0.46930619 0.42570086 0.38012580 2 1 O 0.48349279 0.91866321 0.37474853 2 2 O 0.97623570 0.17399171 0.37844723 2 3 O 0.98567083 0.66949187 0.37551669 2 4 O 0.65905787 0.17408560 0.37841858 2 5 O 0.64946047 0.66948814 0.37542484 2 6 O 0.81771040 0.41398446 0.37842922 2 7 O 0.81763422 0.92165918 0.37476631 2 8 O 0.16591079 0.42574288 0.38017159 2 9 O 0.15184553 0.91870722 0.37485725 2 10 O 0.31771173 0.16765744 0.37635135 2 11 O 0.31758809 0.65212606 0.38103957 2 12 O 0.64310237 0.34179392 0.36573120 3 13 Zn 0.65138368 0.83661506 0.36565887 3 14 Zn 0.99219984 0.34220263 0.36566052 3 15 Zn 0.98396781 0.83646350 0.36569289 3 16 Zn 0.31772305 0.32620541 0.36314452 3 17 Zn 0.31765965 0.83232188 0.36746711 3 18 Zn 0.47920270 0.08401309 0.36543611 3 19 Zn 0.48897033 0.58921925 0.36304831 3 20 Zn 0.15632711 0.08391848 0.36544652 3 21 Zn 0.14595164 0.58930154 0.36304887 3 22 Zn 0.81751819 0.07869541 0.36350154 3 23 Zn 0.81769730 0.59242121 0.36550989 3 24 Zn 0.64987605 0.33069773 0.32428139 2 25 O 0.65087265 0.82929297 0.32240953 2 26 O 0.98552338 0.33081898 0.32431210 2 27 O 0.98456364 0.82931381 0.32247131 2 28 O 0.31770271 0.33004223 0.32222000 2 29 O 0.31765863 0.82638400 0.32380075 2 30 O 0.48494064 0.08146024 0.32238694 2 31 O 0.48299901 0.58018129 0.32191521 2 32 O 0.15047942 0.08133611 0.32243038 2 33 O 0.15248345 0.58005476 0.32197080 2 34 O 0.81764135 0.08175781 0.32248582 2 35 O 0.81760666 0.57962698 0.32251012 2 36 O 0.81770560 0.41214353 0.30949027 3 37 Zn 0.81771977 0.91301171 0.30942753 3 38 Zn 0.14975345 0.41204513 0.30897302 3 39 Zn 0.15198641 0.91243254 0.30962648 3 40 Zn 0.48564493 0.41193813 0.30897563 3 41 Zn 0.48338459 0.91245578 0.30964032 3 42 Zn 0.65097715 0.16363386 0.30876165 3 43 Zn 0.65182261 0.66330998 0.30860774 3 44 Zn 0.31783359 0.16182664 0.30843345 3 45 Zn 0.31768054 0.66406157 0.30759728 3 46 Zn 0.98448387 0.16368133 0.30887152 3 47 Zn 0.98341946 0.66338673 0.30870161 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 0.31650823 0.50007330 0.40658905 1 133 Al 0.81891861 0.24581120 0.40794582 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -10.2296 D Electric field for dipole correction = -0.000000 0.000000 0.002827 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.5786 -118083.9608 -118084.0730 0.9051 -4.2829 Dipole moment in unit cell = -0.0000 0.0000 43.4993 D Electric field for dipole correction = 0.000000 -0.000000 -0.012023 Ry/Bohr/e siesta: 2 -118418.9747 -118066.1166 -118066.1166 21.1008 0.4541 Dipole moment in unit cell = 0.0000 -0.0000 -9.5863 D Electric field for dipole correction = -0.000000 0.000000 0.002650 Ry/Bohr/e siesta: 3 -118087.0510 -118083.9901 -118084.1271 0.8612 -4.2840 Dipole moment in unit cell = 0.0000 -0.0000 -2.6043 D Electric field for dipole correction = -0.000000 0.000000 0.000720 Ry/Bohr/e siesta: 4 -118085.3289 -118083.7974 -118083.7974 0.4567 -4.5005 Dipole moment in unit cell = 0.0000 -0.0000 -3.3200 D Electric field for dipole correction = -0.000000 0.000000 0.000918 Ry/Bohr/e siesta: 5 -118084.7805 -118083.8541 -118083.9454 0.4053 -4.5540 Dipole moment in unit cell = 0.0000 -0.0000 -4.0249 D Electric field for dipole correction = -0.000000 0.000000 0.001113 Ry/Bohr/e siesta: 6 -118084.3637 -118083.9079 -118084.0093 0.3459 -4.5971 Dipole moment in unit cell = 0.0000 -0.0000 -4.1784 D Electric field for dipole correction = -0.000000 0.000000 0.001155 Ry/Bohr/e siesta: 7 -118084.3292 -118083.9189 -118084.0073 0.3354 -4.6023 Dipole moment in unit cell = 0.0000 -0.0000 -4.1863 D Electric field for dipole correction = -0.000000 0.000000 0.001157 Ry/Bohr/e siesta: 8 -118084.3427 -118083.9181 -118084.0002 0.3382 -4.6009 Dipole moment in unit cell = 0.0000 -0.0000 -4.7775 D Electric field for dipole correction = -0.000000 0.000000 0.001321 Ry/Bohr/e siesta: 9 -118084.3381 -118083.9738 -118084.0540 0.5304 -4.6383 Dipole moment in unit cell = 0.0000 -0.0000 -4.8676 D Electric field for dipole correction = -0.000000 0.000000 0.001345 Ry/Bohr/e siesta: 10 -118084.3494 -118083.9776 -118084.0495 0.5377 -4.6293 Dipole moment in unit cell = 0.0000 -0.0000 -4.8610 D Electric field for dipole correction = -0.000000 0.000000 0.001344 Ry/Bohr/e siesta: 11 -118084.3522 -118083.9771 -118084.0353 0.5390 -4.6320 Dipole moment in unit cell = 0.0000 -0.0000 -4.2576 D Electric field for dipole correction = -0.000000 0.000000 0.001177 Ry/Bohr/e siesta: 12 -118084.4434 -118083.9258 -118083.9840 0.5314 -4.7432 Dipole moment in unit cell = 0.0000 -0.0000 -4.5161 D Electric field for dipole correction = -0.000000 0.000000 0.001248 Ry/Bohr/e siesta: 13 -118084.3910 -118083.9368 -118084.0188 0.5280 -4.7063 Dipole moment in unit cell = 0.0000 -0.0000 -4.5334 D Electric field for dipole correction = -0.000000 0.000000 0.001253 Ry/Bohr/e siesta: 14 -118084.3840 -118083.9358 -118083.9940 0.5226 -4.6997 Dipole moment in unit cell = 0.0000 -0.0000 -4.3863 D Electric field for dipole correction = -0.000000 0.000000 0.001212 Ry/Bohr/e siesta: 15 -118084.3616 -118083.9300 -118083.9841 0.5138 -4.7166 Dipole moment in unit cell = 0.0000 -0.0000 -4.1733 D Electric field for dipole correction = -0.000000 0.000000 0.001154 Ry/Bohr/e siesta: 16 -118084.2300 -118083.9019 -118083.9707 0.4198 -4.7010 Dipole moment in unit cell = 0.0000 -0.0000 -4.0095 D Electric field for dipole correction = -0.000000 0.000000 0.001108 Ry/Bohr/e siesta: 17 -118084.1053 -118083.8830 -118083.9553 0.0905 -4.6923 Dipole moment in unit cell = 0.0000 -0.0000 -4.2088 D Electric field for dipole correction = -0.000000 0.000000 0.001163 Ry/Bohr/e siesta: 18 -118084.1425 -118083.9055 -118084.0039 0.2975 -4.6776 Dipole moment in unit cell = 0.0000 -0.0000 -4.2432 D Electric field for dipole correction = -0.000000 0.000000 0.001173 Ry/Bohr/e siesta: 19 -118084.1426 -118083.9123 -118083.9919 0.2908 -4.6805 Dipole moment in unit cell = 0.0000 -0.0000 -4.2120 D Electric field for dipole correction = -0.000000 0.000000 0.001164 Ry/Bohr/e siesta: 20 -118084.1025 -118083.9124 -118083.9915 0.0828 -4.6842 Dipole moment in unit cell = 0.0000 -0.0000 -4.1827 D Electric field for dipole correction = -0.000000 0.000000 0.001156 Ry/Bohr/e siesta: 21 -118084.1006 -118083.9074 -118084.0011 0.0694 -4.6870 Dipole moment in unit cell = 0.0000 -0.0000 -4.1320 D Electric field for dipole correction = -0.000000 0.000000 0.001142 Ry/Bohr/e siesta: 22 -118084.0830 -118083.8895 -118083.9831 0.0394 -4.7031 Dipole moment in unit cell = 0.0000 -0.0000 -4.1663 D Electric field for dipole correction = -0.000000 0.000000 0.001152 Ry/Bohr/e siesta: 23 -118084.0974 -118083.8866 -118083.9825 0.1451 -4.7096 Dipole moment in unit cell = 0.0000 -0.0000 -4.1391 D Electric field for dipole correction = -0.000000 0.000000 0.001144 Ry/Bohr/e siesta: 24 -118084.0878 -118083.8803 -118083.9722 0.0583 -4.7099 Dipole moment in unit cell = 0.0000 -0.0000 -4.1228 D Electric field for dipole correction = -0.000000 0.000000 0.001140 Ry/Bohr/e siesta: 25 -118084.0883 -118083.8802 -118083.9730 0.0603 -4.7114 Dipole moment in unit cell = 0.0000 -0.0000 -4.2490 D Electric field for dipole correction = -0.000000 0.000000 0.001174 Ry/Bohr/e siesta: 26 -118084.0917 -118083.8916 -118083.9852 0.0593 -4.7058 Dipole moment in unit cell = 0.0000 -0.0000 -4.2569 D Electric field for dipole correction = -0.000000 0.000000 0.001177 Ry/Bohr/e siesta: 27 -118084.0898 -118083.8995 -118083.9887 0.0572 -4.7045 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: 28 -118084.0791 -118083.9250 -118084.0137 0.0408 -4.7066 Dipole moment in unit cell = 0.0000 -0.0000 -4.2275 D Electric field for dipole correction = -0.000000 0.000000 0.001168 Ry/Bohr/e siesta: 29 -118084.0826 -118083.9209 -118084.0165 0.0466 -4.7059 Dipole moment in unit cell = 0.0000 -0.0000 -4.2158 D Electric field for dipole correction = -0.000000 0.000000 0.001165 Ry/Bohr/e siesta: 30 -118084.0764 -118083.9608 -118084.0532 0.0251 -4.7015 Dipole moment in unit cell = 0.0000 -0.0000 -4.3052 D Electric field for dipole correction = -0.000000 0.000000 0.001190 Ry/Bohr/e siesta: 31 -118084.0831 -118083.9619 -118084.0594 0.0511 -4.6926 Dipole moment in unit cell = 0.0000 -0.0000 -4.3198 D Electric field for dipole correction = -0.000000 0.000000 0.001194 Ry/Bohr/e siesta: 32 -118084.0790 -118084.0194 -118084.1093 0.0298 -4.6818 Dipole moment in unit cell = 0.0000 -0.0000 -4.2474 D Electric field for dipole correction = -0.000000 0.000000 0.001174 Ry/Bohr/e siesta: 33 -118084.0824 -118084.0208 -118084.1167 0.0356 -4.6960 Dipole moment in unit cell = 0.0000 -0.0000 -4.1939 D Electric field for dipole correction = -0.000000 0.000000 0.001159 Ry/Bohr/e siesta: 34 -118084.0792 -118084.0545 -118084.1448 0.0194 -4.6964 Dipole moment in unit cell = 0.0000 -0.0000 -4.1952 D Electric field for dipole correction = -0.000000 0.000000 0.001160 Ry/Bohr/e siesta: 35 -118084.0789 -118084.0523 -118084.1463 0.0179 -4.6948 Dipole moment in unit cell = 0.0000 -0.0000 -4.1943 D Electric field for dipole correction = -0.000000 0.000000 0.001159 Ry/Bohr/e siesta: 36 -118084.0781 -118084.0588 -118084.1531 0.0123 -4.6934 Dipole moment in unit cell = 0.0000 -0.0000 -4.1840 D Electric field for dipole correction = -0.000000 0.000000 0.001156 Ry/Bohr/e siesta: 37 -118084.0769 -118084.0601 -118084.1554 0.0112 -4.6944 Dipole moment in unit cell = 0.0000 -0.0000 -4.1826 D Electric field for dipole correction = -0.000000 0.000000 0.001156 Ry/Bohr/e siesta: 38 -118084.0758 -118084.0705 -118084.1664 0.0070 -4.6971 Dipole moment in unit cell = 0.0000 -0.0000 -4.1512 D Electric field for dipole correction = -0.000000 0.000000 0.001147 Ry/Bohr/e siesta: 39 -118084.0744 -118084.0771 -118084.1733 0.0071 -4.7110 Dipole moment in unit cell = 0.0000 -0.0000 -4.1579 D Electric field for dipole correction = -0.000000 0.000000 0.001149 Ry/Bohr/e siesta: 40 -118084.0741 -118084.0794 -118084.1764 0.0045 -4.7097 Dipole moment in unit cell = 0.0000 -0.0000 -4.1906 D Electric field for dipole correction = -0.000000 0.000000 0.001158 Ry/Bohr/e siesta: 41 -118084.0736 -118084.0803 -118084.1774 0.0027 -4.7070 Dipole moment in unit cell = 0.0000 -0.0000 -4.1976 D Electric field for dipole correction = -0.000000 0.000000 0.001160 Ry/Bohr/e siesta: 42 -118084.0739 -118084.0805 -118084.1777 0.0027 -4.7063 Dipole moment in unit cell = 0.0000 -0.0000 -4.2076 D Electric field for dipole correction = -0.000000 0.000000 0.001163 Ry/Bohr/e siesta: 43 -118084.0733 -118084.0843 -118084.1812 0.0024 -4.7047 Dipole moment in unit cell = 0.0000 -0.0000 -4.2251 D Electric field for dipole correction = -0.000000 0.000000 0.001168 Ry/Bohr/e siesta: 44 -118084.0738 -118084.0795 -118084.1768 0.0028 -4.7032 Dipole moment in unit cell = 0.0000 -0.0000 -4.2281 D Electric field for dipole correction = -0.000000 0.000000 0.001169 Ry/Bohr/e siesta: 45 -118084.0737 -118084.0795 -118084.1761 0.0020 -4.7030 Dipole moment in unit cell = 0.0000 -0.0000 -4.2327 D Electric field for dipole correction = -0.000000 0.000000 0.001170 Ry/Bohr/e siesta: 46 -118084.0738 -118084.0805 -118084.1772 0.0031 -4.7026 Dipole moment in unit cell = 0.0000 -0.0000 -4.2314 D Electric field for dipole correction = -0.000000 0.000000 0.001170 Ry/Bohr/e siesta: 47 -118084.0736 -118084.0822 -118084.1787 0.0018 -4.7025 Dipole moment in unit cell = 0.0000 -0.0000 -4.2304 D Electric field for dipole correction = -0.000000 0.000000 0.001169 Ry/Bohr/e siesta: 48 -118084.0736 -118084.0826 -118084.1793 0.0016 -4.7025 Dipole moment in unit cell = 0.0000 -0.0000 -4.2242 D Electric field for dipole correction = -0.000000 0.000000 0.001168 Ry/Bohr/e siesta: 49 -118084.0734 -118084.0827 -118084.1794 0.0014 -4.7028 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: 50 -118084.0737 -118084.0815 -118084.1785 0.0021 -4.7023 Dipole moment in unit cell = 0.0000 -0.0000 -4.2230 D Electric field for dipole correction = -0.000000 0.000000 0.001167 Ry/Bohr/e siesta: 51 -118084.0737 -118084.0812 -118084.1779 0.0018 -4.7022 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: 52 -118084.0737 -118084.0804 -118084.1771 0.0013 -4.7029 Dipole moment in unit cell = 0.0000 -0.0000 -4.2173 D Electric field for dipole correction = -0.000000 0.000000 0.001166 Ry/Bohr/e siesta: 53 -118084.0736 -118084.0806 -118084.1773 0.0013 -4.7029 Dipole moment in unit cell = 0.0000 -0.0000 -4.2176 D Electric field for dipole correction = -0.000000 0.000000 0.001166 Ry/Bohr/e siesta: 54 -118084.0737 -118084.0800 -118084.1768 0.0014 -4.7028 Dipole moment in unit cell = 0.0000 -0.0000 -4.2174 D Electric field for dipole correction = -0.000000 0.000000 0.001166 Ry/Bohr/e siesta: 55 -118084.0737 -118084.0798 -118084.1766 0.0013 -4.7028 Dipole moment in unit cell = 0.0000 -0.0000 -4.2161 D Electric field for dipole correction = -0.000000 0.000000 0.001165 Ry/Bohr/e siesta: 56 -118084.0737 -118084.0778 -118084.1746 0.0014 -4.7027 Dipole moment in unit cell = 0.0000 -0.0000 -4.2159 D Electric field for dipole correction = -0.000000 0.000000 0.001165 Ry/Bohr/e siesta: 57 -118084.0737 -118084.0774 -118084.1742 0.0013 -4.7028 Dipole moment in unit cell = 0.0000 -0.0000 -4.2159 D Electric field for dipole correction = -0.000000 0.000000 0.001165 Ry/Bohr/e siesta: 58 -118084.0737 -118084.0773 -118084.1741 0.0014 -4.7028 Dipole moment in unit cell = 0.0000 -0.0000 -4.2146 D Electric field for dipole correction = -0.000000 0.000000 0.001165 Ry/Bohr/e siesta: 59 -118084.0737 -118084.0754 -118084.1722 0.0005 -4.7031 Dipole moment in unit cell = 0.0000 -0.0000 -4.2149 D Electric field for dipole correction = -0.000000 0.000000 0.001165 Ry/Bohr/e siesta: E_KS(eV) = -118084.0754 siesta: Atomic forces (eV/Ang): 1 -0.852748 0.433280 1.256942 2 0.148144 -0.199062 0.190529 3 -0.768151 0.505489 1.308921 4 -0.070594 0.028525 0.257229 5 0.761473 0.445293 1.295737 6 0.086287 0.038602 0.246833 7 0.000255 -0.735745 1.188856 8 0.010138 -1.032986 0.440947 9 0.852286 0.441704 1.267057 10 -0.152558 -0.218539 0.194930 11 0.000330 0.141092 0.362316 12 -0.019715 -0.825142 1.245115 13 -0.471874 0.038376 -0.165960 14 -0.020096 -0.008982 0.069112 15 0.470311 0.050573 -0.125846 16 0.033043 0.039919 0.069193 17 0.004063 0.144931 -0.005774 18 -0.007916 -0.317694 0.107174 19 0.551325 0.151807 0.274557 20 0.142013 0.032602 -0.105965 21 -0.539916 0.142929 0.269131 22 -0.167666 0.037077 -0.116400 23 0.008534 0.736603 -0.307944 24 -0.020399 -0.434642 0.271340 25 -0.039294 -0.002987 -0.139616 26 0.026994 0.018862 -0.035522 27 0.046794 -0.001460 -0.157174 28 -0.028852 0.030098 -0.035745 29 -0.008725 0.029390 -0.167786 30 0.000167 -0.056103 0.106075 31 0.086468 0.077945 0.079799 32 -0.005261 -0.108232 -0.092020 33 -0.061703 0.090948 0.073745 34 -0.007845 -0.087418 -0.107443 35 0.000878 0.109982 -0.489051 36 0.000407 -0.159548 0.088260 37 -0.007282 0.056336 -0.134607 38 0.003294 -0.159505 -0.122293 39 0.141060 0.093424 -0.213971 40 -0.000355 -0.048583 -0.023435 41 -0.128859 0.120358 -0.203211 42 0.004512 -0.051740 -0.025028 43 -0.053473 -0.031437 -0.197516 44 -0.022554 0.024635 -0.069116 45 -0.037214 0.060631 -0.123569 46 -0.000478 0.009029 -0.116521 47 0.055804 -0.034481 -0.201182 48 0.054448 0.008725 -0.048720 49 -0.000461 -0.082444 0.445503 50 -0.000410 0.032413 0.223476 51 -0.022981 -0.013658 0.215725 52 0.053197 -0.011730 0.322995 53 0.023580 -0.016787 0.210352 54 -0.051706 -0.018258 0.321446 55 0.015095 0.087024 0.546011 56 -0.020571 -0.054891 0.415290 57 -0.020764 0.084022 0.482864 58 0.017983 -0.066227 0.353536 59 -0.001218 0.034407 0.383103 60 -0.001131 -0.022858 0.150168 61 -0.011294 -0.015746 0.035036 62 -0.007751 0.070622 0.033415 63 0.000063 -0.007168 0.041380 64 0.064847 0.046195 -0.018751 65 0.020305 -0.010826 0.047757 66 -0.050274 0.044357 -0.011149 67 -0.002484 -0.082027 -0.124428 68 -0.001049 0.052666 -0.121377 69 -0.003268 -0.067946 -0.164530 70 -0.002943 -0.010199 -0.043469 71 0.009276 -0.064860 -0.171350 72 0.006762 -0.005323 -0.047567 73 0.001362 0.013435 -0.028753 74 -0.000659 -0.005345 -0.015416 75 0.004430 0.011387 -0.026353 76 -0.005482 -0.000054 0.000940 77 -0.001331 0.010901 -0.030776 78 0.010960 -0.001938 -0.008347 79 0.000376 0.013667 0.035956 80 0.000387 -0.015306 0.018659 81 0.001386 0.010067 0.027875 82 0.002122 -0.005034 0.009761 83 0.000909 0.009966 0.033639 84 -0.001009 -0.007193 0.016571 85 0.000609 0.025342 0.084487 86 -0.002331 0.043501 0.086365 87 -0.002084 0.029164 0.093361 88 -0.003726 0.042467 0.076282 89 -0.000659 0.023598 0.091401 90 0.003061 0.042990 0.092493 91 -0.000636 -0.015853 -0.112433 92 -0.003096 -0.016130 -0.108917 93 0.000568 -0.014269 -0.116293 94 0.000986 -0.019029 -0.108279 95 -0.000870 -0.018466 -0.120617 96 0.001585 -0.011158 -0.105863 97 0.000246 0.024673 0.157173 98 0.001036 0.019627 0.158960 99 -0.000089 0.025167 0.157363 100 0.000771 0.020040 0.158946 101 0.000402 0.023999 0.157089 102 -0.000163 0.019442 0.159386 103 0.002108 -0.017893 0.019055 104 0.002140 -0.018489 0.015451 105 -0.001287 -0.017466 0.018273 106 -0.001327 -0.018048 0.013680 107 -0.000391 -0.016364 0.019388 108 0.000392 -0.017290 0.017300 109 0.000232 -0.171113 -0.168837 110 0.000064 -0.167598 -0.171849 111 -0.000273 -0.170132 -0.169129 112 -0.000073 -0.166996 -0.171405 113 -0.001022 -0.169419 -0.170047 114 -0.000910 -0.167918 -0.171299 115 -0.000650 0.067615 -0.204455 116 -0.001290 0.071051 -0.202992 117 -0.000129 0.067261 -0.203253 118 -0.000590 0.069288 -0.203917 119 0.000478 0.065037 -0.205376 120 0.000022 0.070431 -0.202886 121 -0.000237 0.067657 -0.341879 122 -0.000175 0.066109 -0.339182 123 0.000026 0.068566 -0.336480 124 0.000258 0.067005 -0.335822 125 0.000071 0.067055 -0.349787 126 0.000115 0.064795 -0.350515 127 -0.000045 -0.029923 -0.205301 128 0.000046 -0.030524 -0.207685 129 0.000040 -0.030771 -0.210259 130 -0.000041 -0.031008 -0.209828 131 0.000021 -0.028799 -0.196999 132 -0.000070 -0.028904 -0.196078 133 0.027861 0.117963 -3.524839 134 -0.004639 -0.171854 -2.820229 ---------------------------------------- Tot 0.038085 -0.735382 -0.274709 ---------------------------------------- Max 3.524839 Res 0.327955 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.524839 constrained Stress-tensor-Voigt (kbar): -18.70 -18.95 -8.79 -0.00 -0.10 -0.01 (Free)E + p*V (eV/cell) -118032.9595 Target enthalpy (eV/cell) -118084.1722 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 2.416 1.183 0.008 0.226 0.316 0.228 0.052 0.045 0.048 0.069 0.053 0.065 0.053 0.070 134 2.555 1.413 0.004 0.216 0.315 0.225 0.032 0.039 0.037 0.056 0.050 0.057 0.051 0.059 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.717 1.840 -0.026 1.747 1.674 1.718 -0.094 -0.080 -0.090 0.006 0.005 0.004 0.006 0.007 2 6.767 1.843 -0.028 1.670 1.916 1.636 -0.079 -0.143 -0.077 0.006 0.006 0.004 0.006 0.007 3 6.699 1.853 -0.028 1.707 1.694 1.700 -0.085 -0.082 -0.087 0.006 0.005 0.004 0.005 0.007 4 6.775 1.847 -0.030 1.679 1.894 1.656 -0.083 -0.142 -0.075 0.007 0.006 0.004 0.006 0.006 5 6.700 1.854 -0.028 1.706 1.697 1.698 -0.085 -0.083 -0.087 0.006 0.005 0.004 0.005 0.007 6 6.774 1.847 -0.030 1.679 1.893 1.656 -0.083 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 7 6.708 1.858 -0.031 1.697 1.730 1.687 -0.088 -0.092 -0.080 0.007 0.006 0.003 0.005 0.005 8 6.775 1.846 -0.030 1.677 1.902 1.647 -0.074 -0.141 -0.082 0.007 0.006 0.004 0.006 0.007 9 6.719 1.839 -0.026 1.748 1.674 1.721 -0.094 -0.079 -0.091 0.006 0.005 0.004 0.006 0.007 10 6.766 1.843 -0.028 1.670 1.914 1.636 -0.079 -0.143 -0.077 0.006 0.006 0.004 0.006 0.007 11 6.793 1.849 -0.033 1.679 1.909 1.662 -0.078 -0.145 -0.080 0.007 0.006 0.005 0.007 0.007 12 6.709 1.844 -0.026 1.708 1.675 1.737 -0.090 -0.078 -0.090 0.008 0.006 0.004 0.004 0.006 25 6.812 1.857 -0.042 1.776 1.737 1.761 -0.106 -0.102 -0.103 0.007 0.007 0.006 0.008 0.006 26 6.806 1.859 -0.042 1.755 1.766 1.744 -0.101 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 27 6.813 1.857 -0.042 1.777 1.737 1.762 -0.106 -0.101 -0.103 0.007 0.008 0.006 0.008 0.006 28 6.806 1.859 -0.042 1.755 1.767 1.744 -0.101 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 29 6.825 1.858 -0.045 1.780 1.750 1.763 -0.108 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.752 1.747 1.752 -0.100 -0.106 -0.100 0.006 0.007 0.006 0.008 0.006 31 6.812 1.858 -0.043 1.761 1.763 1.750 -0.103 -0.109 -0.100 0.007 0.008 0.006 0.008 0.006 32 6.820 1.858 -0.044 1.772 1.746 1.768 -0.105 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 33 6.811 1.858 -0.043 1.761 1.762 1.750 -0.103 -0.109 -0.100 0.007 0.008 0.006 0.008 0.006 34 6.820 1.858 -0.044 1.772 1.746 1.769 -0.105 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 35 6.826 1.859 -0.045 1.772 1.758 1.766 -0.107 -0.107 -0.105 0.007 0.008 0.005 0.008 0.007 36 6.809 1.858 -0.042 1.756 1.764 1.751 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.821 1.854 -0.042 1.770 1.752 1.765 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.821 1.855 -0.042 1.768 1.756 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.827 1.854 -0.042 1.771 1.756 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.767 1.756 1.762 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.827 1.854 -0.042 1.772 1.756 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.767 1.756 1.762 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.818 1.855 -0.041 1.760 1.759 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.819 1.855 -0.042 1.762 1.762 1.761 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.041 1.761 1.758 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.762 1.761 1.761 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.821 1.855 -0.042 1.761 1.763 1.764 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.827 1.855 -0.043 1.768 1.759 1.769 -0.106 -0.106 -0.105 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 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.831 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 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.788 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 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.170 0.327 0.255 1.973 1.980 1.966 1.977 1.973 0.007 0.006 0.008 0.006 0.007 0.227 0.236 0.221 14 11.144 0.321 0.247 1.951 1.978 1.963 1.976 1.961 0.010 0.008 0.010 0.008 0.010 0.234 0.236 0.232 15 11.169 0.325 0.257 1.973 1.980 1.966 1.977 1.973 0.007 0.006 0.008 0.006 0.007 0.227 0.236 0.221 16 11.144 0.321 0.247 1.951 1.978 1.963 1.976 1.961 0.010 0.008 0.010 0.008 0.010 0.234 0.236 0.232 17 11.158 0.284 0.286 1.978 1.973 1.964 1.980 1.968 0.006 0.007 0.007 0.005 0.005 0.239 0.235 0.219 18 11.163 0.362 0.224 1.957 1.981 1.968 1.978 1.968 0.008 0.006 0.009 0.008 0.009 0.210 0.234 0.241 19 11.165 0.349 0.230 1.965 1.978 1.970 1.980 1.966 0.008 0.007 0.009 0.006 0.008 0.236 0.236 0.219 20 11.152 0.288 0.284 1.969 1.978 1.963 1.973 1.974 0.006 0.006 0.008 0.007 0.007 0.222 0.233 0.234 21 11.165 0.349 0.230 1.965 1.977 1.969 1.980 1.966 0.008 0.007 0.009 0.006 0.008 0.236 0.236 0.219 22 11.151 0.286 0.285 1.969 1.978 1.963 1.973 1.974 0.006 0.006 0.008 0.007 0.007 0.222 0.233 0.234 23 11.134 0.259 0.299 1.971 1.972 1.961 1.979 1.964 0.008 0.007 0.008 0.006 0.007 0.238 0.235 0.219 24 11.173 0.354 0.232 1.964 1.981 1.969 1.976 1.965 0.008 0.006 0.009 0.008 0.008 0.215 0.236 0.244 37 11.182 0.362 0.222 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.229 38 11.171 0.344 0.233 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.228 0.226 0.233 39 11.172 0.335 0.237 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.231 40 11.182 0.363 0.222 1.973 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.232 41 11.172 0.335 0.237 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.231 42 11.182 0.363 0.222 1.973 1.979 1.974 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.232 43 11.183 0.362 0.222 1.975 1.979 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.227 0.225 0.235 44 11.179 0.355 0.227 1.974 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.229 45 11.180 0.355 0.227 1.975 1.979 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.227 0.226 0.235 46 11.173 0.338 0.235 1.975 1.978 1.972 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.228 0.230 47 11.181 0.359 0.223 1.975 1.979 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.227 0.225 0.235 48 11.178 0.354 0.227 1.974 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.229 61 11.169 0.327 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.229 0.232 62 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.234 63 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.229 0.232 64 11.167 0.323 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.006 0.230 0.229 0.233 65 11.169 0.327 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.006 0.230 0.229 0.233 67 11.170 0.338 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.228 68 11.174 0.342 0.231 1.975 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 69 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.229 70 11.172 0.342 0.231 1.975 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 71 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.229 72 11.172 0.342 0.231 1.975 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.975 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 1.977 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 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 266 MB siesta: ============================== Begin CG move = 4 ============================== outcoor: Atomic coordinates (fractional): 0.46517993 0.42779952 0.38110345 2 1 O 0.48353982 0.91858765 0.37483540 2 2 O 0.97198387 0.17596475 0.37970211 2 3 O 0.98610578 0.66917759 0.37559834 2 4 O 0.66327643 0.17608617 0.37964987 2 5 O 0.64913906 0.66917694 0.37551402 2 6 O 0.81777129 0.41028916 0.37950043 2 7 O 0.81764502 0.92199147 0.37488263 2 8 O 0.17012707 0.42792640 0.38117514 2 9 O 0.15180977 0.91863750 0.37494604 2 10 O 0.31771568 0.16808087 0.37648960 2 11 O 0.31762346 0.64748922 0.38201895 2 12 O 0.63980818 0.34361552 0.36472768 3 13 Zn 0.65148031 0.83645481 0.36561370 3 14 Zn 0.99555629 0.34428176 0.36462785 3 15 Zn 0.98385388 0.83618057 0.36564342 3 16 Zn 0.31773932 0.32456064 0.36274765 3 17 Zn 0.31768473 0.83362982 0.36735107 3 18 Zn 0.47650302 0.08275988 0.36525799 3 19 Zn 0.49040848 0.59002768 0.36271548 3 20 Zn 0.15905632 0.08264542 0.36526712 3 21 Zn 0.14442374 0.59010239 0.36269384 3 22 Zn 0.81747210 0.07408739 0.36240947 3 23 Zn 0.81779268 0.59465019 0.36534733 3 24 Zn 0.64970062 0.33087038 0.32448589 2 25 O 0.65085742 0.82926580 0.32238165 2 26 O 0.98570090 0.33097858 0.32452130 2 27 O 0.98457811 0.82926884 0.32244132 2 28 O 0.31770999 0.33023265 0.32235218 2 29 O 0.31764973 0.82604693 0.32384326 2 30 O 0.48515637 0.08177401 0.32244293 2 31 O 0.48283773 0.58013479 0.32203088 2 32 O 0.15016947 0.08162330 0.32249294 2 33 O 0.15270889 0.57995546 0.32208098 2 34 O 0.81766343 0.08202321 0.32258862 2 35 O 0.81763343 0.57935415 0.32257829 2 36 O 0.81772492 0.41229663 0.30937330 3 37 Zn 0.81770887 0.91302263 0.30941705 3 38 Zn 0.14966423 0.41201258 0.30886854 3 39 Zn 0.15188658 0.91247748 0.30961471 3 40 Zn 0.48570823 0.41183481 0.30886398 3 41 Zn 0.48348778 0.91249576 0.30962482 3 42 Zn 0.65098161 0.16337643 0.30866859 3 43 Zn 0.65199206 0.66341872 0.30857115 3 44 Zn 0.31792452 0.16153829 0.30841522 3 45 Zn 0.31770298 0.66420032 0.30750328 3 46 Zn 0.98450091 0.16344827 0.30876853 3 47 Zn 0.98314888 0.66359599 0.30865930 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 0.31653295 0.50022929 0.40451828 1 133 Al 0.81887627 0.24542282 0.40733669 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -10.0585 D Electric field for dipole correction = -0.000000 0.000000 0.002780 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.9881 -118085.1273 -118085.2240 0.7611 -4.2593 Dipole moment in unit cell = -0.0000 0.0000 36.3637 D Electric field for dipole correction = 0.000000 -0.000000 -0.010051 Ry/Bohr/e siesta: 2 -118293.5229 -118072.4855 -118072.4856 6.2463 -0.2702 Dipole moment in unit cell = 0.0000 -0.0000 -9.2195 D Electric field for dipole correction = -0.000000 0.000000 0.002548 Ry/Bohr/e siesta: 3 -118087.3658 -118085.1432 -118085.2874 0.7017 -4.2387 Dipole moment in unit cell = 0.0000 -0.0000 -3.2090 D Electric field for dipole correction = -0.000000 0.000000 0.000887 Ry/Bohr/e siesta: 4 -118086.0236 -118084.7963 -118084.7963 0.5846 -4.3754 Dipole moment in unit cell = 0.0000 -0.0000 -3.7155 D Electric field for dipole correction = -0.000000 0.000000 0.001027 Ry/Bohr/e siesta: 5 -118085.5802 -118084.8559 -118084.9446 0.4723 -4.4039 Dipole moment in unit cell = 0.0000 -0.0000 -4.1286 D Electric field for dipole correction = -0.000000 0.000000 0.001141 Ry/Bohr/e siesta: 6 -118085.4133 -118084.9029 -118084.9986 0.4524 -4.4289 Dipole moment in unit cell = 0.0000 -0.0000 -4.2059 D Electric field for dipole correction = -0.000000 0.000000 0.001163 Ry/Bohr/e siesta: 7 -118085.4050 -118084.9092 -118084.9825 0.4504 -4.4316 Dipole moment in unit cell = 0.0000 -0.0000 -4.1402 D Electric field for dipole correction = -0.000000 0.000000 0.001144 Ry/Bohr/e siesta: 8 -118085.2895 -118084.9182 -118084.9904 0.4231 -4.4478 Dipole moment in unit cell = 0.0000 -0.0000 -4.5791 D Electric field for dipole correction = -0.000000 0.000000 0.001266 Ry/Bohr/e siesta: 9 -118085.1414 -118084.9866 -118085.0654 0.2647 -4.4510 Dipole moment in unit cell = 0.0000 -0.0000 -4.7807 D Electric field for dipole correction = -0.000000 0.000000 0.001321 Ry/Bohr/e siesta: 10 -118085.2020 -118085.0034 -118085.0533 0.3114 -4.4461 Dipole moment in unit cell = 0.0000 -0.0000 -4.7839 D Electric field for dipole correction = -0.000000 0.000000 0.001322 Ry/Bohr/e siesta: 11 -118085.1979 -118085.0030 -118085.0307 0.3018 -4.4434 Dipole moment in unit cell = 0.0000 -0.0000 -4.3248 D Electric field for dipole correction = -0.000000 0.000000 0.001195 Ry/Bohr/e siesta: 12 -118085.2341 -118084.9799 -118085.0088 0.4011 -4.5593 Dipole moment in unit cell = 0.0000 -0.0000 -4.2875 D Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e siesta: 13 -118085.3246 -118084.9802 -118085.0293 0.4386 -4.6095 Dipole moment in unit cell = 0.0000 -0.0000 -4.2853 D Electric field for dipole correction = -0.000000 0.000000 0.001184 Ry/Bohr/e siesta: 14 -118085.3726 -118084.9786 -118085.0240 0.4481 -4.6298 Dipole moment in unit cell = 0.0000 -0.0000 -3.7150 D Electric field for dipole correction = -0.000000 0.000000 0.001027 Ry/Bohr/e siesta: 15 -118085.3455 -118084.9152 -118084.9463 0.4101 -4.6936 Dipole moment in unit cell = 0.0000 -0.0000 -3.6632 D Electric field for dipole correction = -0.000000 0.000000 0.001013 Ry/Bohr/e siesta: 16 -118085.3002 -118084.8998 -118084.9473 0.3866 -4.6840 Dipole moment in unit cell = 0.0000 -0.0000 -3.3766 D Electric field for dipole correction = -0.000000 0.000000 0.000933 Ry/Bohr/e siesta: 17 -118085.1376 -118084.8257 -118084.8725 0.2467 -4.6508 Dipole moment in unit cell = 0.0000 -0.0000 -3.3596 D Electric field for dipole correction = -0.000000 0.000000 0.000929 Ry/Bohr/e siesta: 18 -118085.1495 -118084.8272 -118084.8882 0.2590 -4.6563 Dipole moment in unit cell = 0.0000 -0.0000 -3.8542 D Electric field for dipole correction = -0.000000 0.000000 0.001065 Ry/Bohr/e siesta: 19 -118085.3063 -118084.8829 -118084.9450 0.3943 -4.6765 Dipole moment in unit cell = 0.0000 -0.0000 -4.0374 D Electric field for dipole correction = -0.000000 0.000000 0.001116 Ry/Bohr/e siesta: 20 -118085.3947 -118084.8787 -118084.9310 0.4288 -4.6885 Dipole moment in unit cell = 0.0000 -0.0000 -4.4688 D Electric field for dipole correction = -0.000000 0.000000 0.001235 Ry/Bohr/e siesta: 21 -118085.3464 -118084.8348 -118084.8943 0.3867 -4.5702 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: 22 -118085.3461 -118084.8099 -118084.8544 0.3737 -4.5597 Dipole moment in unit cell = 0.0000 -0.0000 -4.0172 D Electric field for dipole correction = -0.000000 0.000000 0.001110 Ry/Bohr/e siesta: 23 -118085.2851 -118084.8604 -118084.9068 0.3711 -4.6226 Dipole moment in unit cell = 0.0000 -0.0000 -4.5624 D Electric field for dipole correction = -0.000000 0.000000 0.001261 Ry/Bohr/e siesta: 24 -118085.3663 -118084.8634 -118084.9069 0.4046 -4.5739 Dipole moment in unit cell = 0.0000 -0.0000 -3.5946 D Electric field for dipole correction = -0.000000 0.000000 0.000994 Ry/Bohr/e siesta: 25 -118085.2609 -118084.7396 -118084.7817 0.3628 -4.7121 Dipole moment in unit cell = 0.0000 -0.0000 -3.5809 D Electric field for dipole correction = -0.000000 0.000000 0.000990 Ry/Bohr/e siesta: 26 -118085.2671 -118084.7213 -118084.7831 0.3589 -4.7158 Dipole moment in unit cell = 0.0000 -0.0000 -3.5205 D Electric field for dipole correction = -0.000000 0.000000 0.000973 Ry/Bohr/e siesta: 27 -118085.1056 -118084.6674 -118084.7314 0.3259 -4.6339 Dipole moment in unit cell = 0.0000 -0.0000 -3.6225 D Electric field for dipole correction = -0.000000 0.000000 0.001001 Ry/Bohr/e siesta: 28 -118085.0873 -118084.7085 -118084.7955 0.1890 -4.6126 Dipole moment in unit cell = 0.0000 -0.0000 -3.9003 D Electric field for dipole correction = -0.000000 0.000000 0.001078 Ry/Bohr/e siesta: 29 -118085.2073 -118084.7604 -118084.8433 0.3372 -4.6515 Dipole moment in unit cell = 0.0000 -0.0000 -3.8861 D Electric field for dipole correction = -0.000000 0.000000 0.001074 Ry/Bohr/e siesta: 30 -118085.1939 -118084.7545 -118084.7964 0.3290 -4.6482 Dipole moment in unit cell = 0.0000 -0.0000 -3.9676 D Electric field for dipole correction = -0.000000 0.000000 0.001097 Ry/Bohr/e siesta: 31 -118085.1657 -118084.7296 -118084.7722 0.2932 -4.6155 Dipole moment in unit cell = 0.0000 -0.0000 -3.8473 D Electric field for dipole correction = -0.000000 0.000000 0.001063 Ry/Bohr/e siesta: 32 -118085.2050 -118084.7302 -118084.7701 0.3332 -4.6614 Dipole moment in unit cell = 0.0000 -0.0000 -3.8982 D Electric field for dipole correction = -0.000000 0.000000 0.001077 Ry/Bohr/e siesta: 33 -118085.2078 -118084.7060 -118084.7543 0.3308 -4.6542 Dipole moment in unit cell = 0.0000 -0.0000 -3.5476 D Electric field for dipole correction = -0.000000 0.000000 0.000981 Ry/Bohr/e siesta: 34 -118085.1635 -118084.7353 -118084.7830 0.3064 -4.6833 Dipole moment in unit cell = 0.0000 -0.0000 -3.6364 D Electric field for dipole correction = -0.000000 0.000000 0.001005 Ry/Bohr/e siesta: 35 -118085.1685 -118084.7291 -118084.7856 0.3084 -4.6738 Dipole moment in unit cell = 0.0000 -0.0000 -3.4616 D Electric field for dipole correction = -0.000000 0.000000 0.000957 Ry/Bohr/e siesta: 36 -118085.0959 -118084.7488 -118084.8001 0.2368 -4.6614 Dipole moment in unit cell = 0.0000 -0.0000 -3.5071 D Electric field for dipole correction = -0.000000 0.000000 0.000969 Ry/Bohr/e siesta: 37 -118085.1567 -118084.7016 -118084.7644 0.2877 -4.6826 Dipole moment in unit cell = 0.0000 -0.0000 -3.3130 D Electric field for dipole correction = -0.000000 0.000000 0.000916 Ry/Bohr/e siesta: 38 -118085.0479 -118084.7040 -118084.7600 0.1793 -4.6764 Dipole moment in unit cell = 0.0000 -0.0000 -3.7130 D Electric field for dipole correction = -0.000000 0.000000 0.001026 Ry/Bohr/e siesta: 39 -118085.0849 -118084.7029 -118084.7919 0.1935 -4.6327 Dipole moment in unit cell = 0.0000 -0.0000 -3.7416 D Electric field for dipole correction = -0.000000 0.000000 0.001034 Ry/Bohr/e siesta: 40 -118085.1039 -118084.7012 -118084.7547 0.2315 -4.6345 Dipole moment in unit cell = 0.0000 -0.0000 -3.7825 D Electric field for dipole correction = -0.000000 0.000000 0.001045 Ry/Bohr/e siesta: 41 -118085.0898 -118084.6912 -118084.7409 0.1990 -4.6218 Dipole moment in unit cell = 0.0000 -0.0000 -3.7334 D Electric field for dipole correction = -0.000000 0.000000 0.001032 Ry/Bohr/e siesta: 42 -118085.0858 -118084.7069 -118084.7585 0.1866 -4.6289 Dipole moment in unit cell = 0.0000 -0.0000 -3.8006 D Electric field for dipole correction = -0.000000 0.000000 0.001050 Ry/Bohr/e siesta: 43 -118085.0879 -118084.6805 -118084.7323 0.1857 -4.6193 Dipole moment in unit cell = 0.0000 -0.0000 -3.6436 D Electric field for dipole correction = -0.000000 0.000000 0.001007 Ry/Bohr/e siesta: 44 -118085.0603 -118084.7214 -118084.7729 0.1124 -4.6343 Dipole moment in unit cell = 0.0000 -0.0000 -3.7023 D Electric field for dipole correction = -0.000000 0.000000 0.001023 Ry/Bohr/e siesta: 45 -118085.0633 -118084.7151 -118084.7770 0.1247 -4.6267 Dipole moment in unit cell = 0.0000 -0.0000 -3.7058 D Electric field for dipole correction = -0.000000 0.000000 0.001024 Ry/Bohr/e siesta: 46 -118085.0635 -118084.7230 -118084.7828 0.1198 -4.6255 Dipole moment in unit cell = 0.0000 -0.0000 -3.8109 D Electric field for dipole correction = -0.000000 0.000000 0.001053 Ry/Bohr/e siesta: 47 -118085.0724 -118084.7352 -118084.7956 0.1446 -4.6125 Dipole moment in unit cell = 0.0000 -0.0000 -3.8480 D Electric field for dipole correction = -0.000000 0.000000 0.001064 Ry/Bohr/e siesta: 48 -118085.0616 -118084.7695 -118084.8269 0.1183 -4.6036 Dipole moment in unit cell = 0.0000 -0.0000 -3.5734 D Electric field for dipole correction = -0.000000 0.000000 0.000988 Ry/Bohr/e siesta: 49 -118085.0901 -118084.8777 -118084.9384 0.2200 -4.6513 Dipole moment in unit cell = 0.0000 -0.0000 -3.5684 D Electric field for dipole correction = -0.000000 0.000000 0.000986 Ry/Bohr/e siesta: 50 -118085.0420 -118084.9241 -118084.9820 0.0751 -4.6414 Dipole moment in unit cell = 0.0000 -0.0000 -3.6412 D Electric field for dipole correction = -0.000000 0.000000 0.001006 Ry/Bohr/e siesta: 51 -118085.0292 -118084.9433 -118085.0170 0.0857 -4.6272 Dipole moment in unit cell = 0.0000 -0.0000 -3.6397 D Electric field for dipole correction = -0.000000 0.000000 0.001006 Ry/Bohr/e siesta: 52 -118085.0510 -118084.8510 -118084.9362 0.0890 -4.6335 Dipole moment in unit cell = 0.0000 -0.0000 -3.6467 D Electric field for dipole correction = -0.000000 0.000000 0.001008 Ry/Bohr/e siesta: 53 -118085.0503 -118084.8973 -118084.9617 0.0807 -4.6326 Dipole moment in unit cell = 0.0000 -0.0000 -3.7413 D Electric field for dipole correction = -0.000000 0.000000 0.001034 Ry/Bohr/e siesta: 54 -118085.0377 -118084.9852 -118085.0497 0.0155 -4.6136 Dipole moment in unit cell = 0.0000 -0.0000 -3.7340 D Electric field for dipole correction = -0.000000 0.000000 0.001032 Ry/Bohr/e siesta: 55 -118085.0360 -118085.0003 -118085.0721 0.0155 -4.6134 Dipole moment in unit cell = 0.0000 -0.0000 -3.6914 D Electric field for dipole correction = -0.000000 0.000000 0.001020 Ry/Bohr/e siesta: 56 -118085.0370 -118085.0198 -118085.0929 0.0160 -4.6163 Dipole moment in unit cell = 0.0000 -0.0000 -3.7144 D Electric field for dipole correction = -0.000000 0.000000 0.001027 Ry/Bohr/e siesta: 57 -118085.0398 -118084.9928 -118085.0657 0.0338 -4.6158 Dipole moment in unit cell = 0.0000 -0.0000 -3.6781 D Electric field for dipole correction = -0.000000 0.000000 0.001017 Ry/Bohr/e siesta: 58 -118085.0401 -118085.0098 -118085.0790 0.0378 -4.6204 Dipole moment in unit cell = 0.0000 -0.0000 -3.6695 D Electric field for dipole correction = -0.000000 0.000000 0.001014 Ry/Bohr/e siesta: 59 -118085.0396 -118085.0111 -118085.0801 0.0336 -4.6212 Dipole moment in unit cell = 0.0000 -0.0000 -3.6257 D Electric field for dipole correction = -0.000000 0.000000 0.001002 Ry/Bohr/e siesta: 60 -118085.0335 -118085.0472 -118085.1167 0.0112 -4.6233 Dipole moment in unit cell = 0.0000 -0.0000 -3.6235 D Electric field for dipole correction = -0.000000 0.000000 0.001002 Ry/Bohr/e siesta: 61 -118085.0349 -118085.0299 -118085.1051 0.0079 -4.6250 Dipole moment in unit cell = 0.0000 -0.0000 -3.6361 D Electric field for dipole correction = -0.000000 0.000000 0.001005 Ry/Bohr/e siesta: 62 -118085.0330 -118085.0588 -118085.1324 0.0069 -4.6213 Dipole moment in unit cell = 0.0000 -0.0000 -3.6406 D Electric field for dipole correction = -0.000000 0.000000 0.001006 Ry/Bohr/e siesta: 63 -118085.0337 -118085.0480 -118085.1230 0.0051 -4.6217 Dipole moment in unit cell = 0.0000 -0.0000 -3.6285 D Electric field for dipole correction = -0.000000 0.000000 0.001003 Ry/Bohr/e siesta: 64 -118085.0333 -118085.0457 -118085.1200 0.0042 -4.6244 Dipole moment in unit cell = 0.0000 -0.0000 -3.6315 D Electric field for dipole correction = -0.000000 0.000000 0.001004 Ry/Bohr/e siesta: 65 -118085.0334 -118085.0463 -118085.1210 0.0047 -4.6241 Dipole moment in unit cell = 0.0000 -0.0000 -3.6341 D Electric field for dipole correction = -0.000000 0.000000 0.001004 Ry/Bohr/e siesta: 66 -118085.0336 -118085.0460 -118085.1204 0.0052 -4.6238 Dipole moment in unit cell = 0.0000 -0.0000 -3.6423 D Electric field for dipole correction = -0.000000 0.000000 0.001007 Ry/Bohr/e siesta: 67 -118085.0335 -118085.0395 -118085.1138 0.0057 -4.6229 Dipole moment in unit cell = 0.0000 -0.0000 -3.6493 D Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e siesta: 68 -118085.0340 -118085.0351 -118085.1094 0.0061 -4.6225 Dipole moment in unit cell = 0.0000 -0.0000 -3.6508 D Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e siesta: 69 -118085.0338 -118085.0349 -118085.1088 0.0051 -4.6223 Dipole moment in unit cell = 0.0000 -0.0000 -3.6606 D Electric field for dipole correction = -0.000000 0.000000 0.001012 Ry/Bohr/e siesta: 70 -118085.0331 -118085.0220 -118085.0960 0.0021 -4.6217 Dipole moment in unit cell = 0.0000 -0.0000 -3.6608 D Electric field for dipole correction = -0.000000 0.000000 0.001012 Ry/Bohr/e siesta: 71 -118085.0333 -118085.0197 -118085.0940 0.0019 -4.6217 Dipole moment in unit cell = 0.0000 -0.0000 -3.6622 D Electric field for dipole correction = -0.000000 0.000000 0.001012 Ry/Bohr/e siesta: 72 -118085.0332 -118085.0194 -118085.0937 0.0019 -4.6215 Dipole moment in unit cell = 0.0000 -0.0000 -3.6614 D Electric field for dipole correction = -0.000000 0.000000 0.001012 Ry/Bohr/e siesta: 73 -118085.0332 -118085.0206 -118085.0950 0.0020 -4.6215 Dipole moment in unit cell = 0.0000 -0.0000 -3.6608 D Electric field for dipole correction = -0.000000 0.000000 0.001012 Ry/Bohr/e siesta: 74 -118085.0332 -118085.0199 -118085.0943 0.0019 -4.6217 Dipole moment in unit cell = 0.0000 -0.0000 -3.6614 D Electric field for dipole correction = -0.000000 0.000000 0.001012 Ry/Bohr/e siesta: 75 -118085.0333 -118085.0196 -118085.0940 0.0020 -4.6214 Dipole moment in unit cell = 0.0000 -0.0000 -3.6613 D Electric field for dipole correction = -0.000000 0.000000 0.001012 Ry/Bohr/e siesta: 76 -118085.0332 -118085.0193 -118085.0936 0.0020 -4.6215 Dipole moment in unit cell = 0.0000 -0.0000 -3.6619 D Electric field for dipole correction = -0.000000 0.000000 0.001012 Ry/Bohr/e siesta: 77 -118085.0333 -118085.0197 -118085.0941 0.0020 -4.6214 Dipole moment in unit cell = 0.0000 -0.0000 -3.6632 D Electric field for dipole correction = -0.000000 0.000000 0.001013 Ry/Bohr/e siesta: 78 -118085.0332 -118085.0189 -118085.0933 0.0019 -4.6213 Dipole moment in unit cell = 0.0000 -0.0000 -3.6631 D Electric field for dipole correction = -0.000000 0.000000 0.001012 Ry/Bohr/e siesta: 79 -118085.0332 -118085.0188 -118085.0932 0.0019 -4.6213 Dipole moment in unit cell = 0.0000 -0.0000 -3.6632 D Electric field for dipole correction = -0.000000 0.000000 0.001013 Ry/Bohr/e siesta: 80 -118085.0333 -118085.0192 -118085.0936 0.0019 -4.6212 Dipole moment in unit cell = 0.0000 -0.0000 -3.6639 D Electric field for dipole correction = -0.000000 0.000000 0.001013 Ry/Bohr/e siesta: 81 -118085.0332 -118085.0213 -118085.0956 0.0020 -4.6210 Dipole moment in unit cell = 0.0000 -0.0000 -3.6639 D Electric field for dipole correction = -0.000000 0.000000 0.001013 Ry/Bohr/e siesta: 82 -118085.0332 -118085.0213 -118085.0956 0.0020 -4.6210 Dipole moment in unit cell = 0.0000 -0.0000 -3.6636 D Electric field for dipole correction = -0.000000 0.000000 0.001013 Ry/Bohr/e siesta: 83 -118085.0331 -118085.0234 -118085.0977 0.0020 -4.6209 Dipole moment in unit cell = 0.0000 -0.0000 -3.6676 D Electric field for dipole correction = -0.000000 0.000000 0.001014 Ry/Bohr/e siesta: 84 -118085.0331 -118085.0242 -118085.0986 0.0020 -4.6202 Dipole moment in unit cell = 0.0000 -0.0000 -3.6668 D Electric field for dipole correction = -0.000000 0.000000 0.001014 Ry/Bohr/e siesta: 85 -118085.0331 -118085.0249 -118085.0993 0.0020 -4.6203 Dipole moment in unit cell = 0.0000 -0.0000 -3.6653 D Electric field for dipole correction = -0.000000 0.000000 0.001013 Ry/Bohr/e siesta: 86 -118085.0331 -118085.0264 -118085.1008 0.0020 -4.6205 Dipole moment in unit cell = 0.0000 -0.0000 -3.6693 D Electric field for dipole correction = -0.000000 0.000000 0.001014 Ry/Bohr/e siesta: 87 -118085.0331 -118085.0314 -118085.1058 0.0021 -4.6189 Dipole moment in unit cell = 0.0000 -0.0000 -3.6730 D Electric field for dipole correction = -0.000000 0.000000 0.001015 Ry/Bohr/e siesta: 88 -118085.0331 -118085.0318 -118085.1061 0.0022 -4.6182 Dipole moment in unit cell = 0.0000 -0.0000 -3.6729 D Electric field for dipole correction = -0.000000 0.000000 0.001015 Ry/Bohr/e siesta: 89 -118085.0331 -118085.0318 -118085.1061 0.0022 -4.6182 Dipole moment in unit cell = 0.0000 -0.0000 -3.6711 D Electric field for dipole correction = -0.000000 0.000000 0.001015 Ry/Bohr/e siesta: 90 -118085.0331 -118085.0314 -118085.1057 0.0019 -4.6184 Dipole moment in unit cell = 0.0000 -0.0000 -3.6708 D Electric field for dipole correction = -0.000000 0.000000 0.001015 Ry/Bohr/e siesta: 91 -118085.0331 -118085.0308 -118085.1052 0.0019 -4.6184 Dipole moment in unit cell = 0.0000 -0.0000 -3.6686 D Electric field for dipole correction = -0.000000 0.000000 0.001014 Ry/Bohr/e siesta: 92 -118085.0330 -118085.0319 -118085.1062 0.0017 -4.6186 Dipole moment in unit cell = 0.0000 -0.0000 -3.6698 D Electric field for dipole correction = -0.000000 0.000000 0.001014 Ry/Bohr/e siesta: 93 -118085.0330 -118085.0313 -118085.1058 0.0016 -4.6185 Dipole moment in unit cell = 0.0000 -0.0000 -3.6768 D Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e siesta: 94 -118085.0331 -118085.0280 -118085.1024 0.0009 -4.6176 Dipole moment in unit cell = 0.0000 -0.0000 -3.6761 D Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e siesta: 95 -118085.0331 -118085.0277 -118085.1020 0.0009 -4.6177 Dipole moment in unit cell = 0.0000 -0.0000 -3.6766 D Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e siesta: 96 -118085.0330 -118085.0269 -118085.1011 0.0011 -4.6177 Dipole moment in unit cell = 0.0000 -0.0000 -3.6768 D Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e siesta: 97 -118085.0330 -118085.0251 -118085.0994 0.0010 -4.6179 Dipole moment in unit cell = 0.0000 -0.0000 -3.6768 D Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e siesta: 98 -118085.0331 -118085.0252 -118085.0995 0.0010 -4.6179 Dipole moment in unit cell = 0.0000 -0.0000 -3.6778 D Electric field for dipole correction = -0.000000 0.000000 0.001017 Ry/Bohr/e siesta: 99 -118085.0331 -118085.0242 -118085.0986 0.0008 -4.6176 Dipole moment in unit cell = 0.0000 -0.0000 -3.6779 D Electric field for dipole correction = -0.000000 0.000000 0.001017 Ry/Bohr/e siesta: 100 -118085.0331 -118085.0242 -118085.0985 0.0008 -4.6176 Dipole moment in unit cell = 0.0000 -0.0000 -3.6784 D Electric field for dipole correction = -0.000000 0.000000 0.001017 Ry/Bohr/e siesta: 101 -118085.0331 -118085.0264 -118085.1007 0.0007 -4.6175 Dipole moment in unit cell = 0.0000 -0.0000 -3.6790 D Electric field for dipole correction = -0.000000 0.000000 0.001017 Ry/Bohr/e siesta: 102 -118085.0331 -118085.0258 -118085.1001 0.0007 -4.6175 Dipole moment in unit cell = 0.0000 -0.0000 -3.6787 D Electric field for dipole correction = -0.000000 0.000000 0.001017 Ry/Bohr/e siesta: 103 -118085.0331 -118085.0271 -118085.1014 0.0007 -4.6174 Dipole moment in unit cell = 0.0000 -0.0000 -3.6783 D Electric field for dipole correction = -0.000000 0.000000 0.001017 Ry/Bohr/e siesta: 104 -118085.0331 -118085.0271 -118085.1014 0.0007 -4.6174 Dipole moment in unit cell = 0.0000 -0.0000 -3.6778 D Electric field for dipole correction = -0.000000 0.000000 0.001017 Ry/Bohr/e siesta: 105 -118085.0331 -118085.0272 -118085.1015 0.0007 -4.6174 Dipole moment in unit cell = 0.0000 -0.0000 -3.6754 D Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e siesta: 106 -118085.0330 -118085.0285 -118085.1028 0.0006 -4.6179 Dipole moment in unit cell = 0.0000 -0.0000 -3.6756 D Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e siesta: 107 -118085.0331 -118085.0284 -118085.1027 0.0006 -4.6179 Dipole moment in unit cell = 0.0000 -0.0000 -3.6766 D Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e siesta: 108 -118085.0331 -118085.0284 -118085.1026 0.0006 -4.6177 Dipole moment in unit cell = 0.0000 -0.0000 -3.6769 D Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e siesta: 109 -118085.0331 -118085.0286 -118085.1029 0.0006 -4.6177 Dipole moment in unit cell = 0.0000 -0.0000 -3.6765 D Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e siesta: 110 -118085.0331 -118085.0288 -118085.1031 0.0006 -4.6178 Dipole moment in unit cell = 0.0000 -0.0000 -3.6765 D Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e siesta: 111 -118085.0331 -118085.0306 -118085.1049 0.0004 -4.6176 Dipole moment in unit cell = 0.0000 -0.0000 -3.6761 D Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e siesta: E_KS(eV) = -118085.0325 siesta: Atomic forces (eV/Ang): 1 -0.683522 0.295859 1.138178 2 0.212601 -0.268368 0.234523 3 -0.698988 0.639957 1.244867 4 -0.139103 0.063869 0.351108 5 0.700002 0.569527 1.241615 6 0.149448 0.075252 0.328098 7 0.003568 -0.745575 1.130682 8 0.014772 -1.653092 0.704225 9 0.650541 0.283452 1.137635 10 -0.219820 -0.300175 0.238718 11 0.000281 0.180120 0.480351 12 -0.030843 -0.606205 1.216810 13 0.108971 0.037267 0.773445 14 -0.062757 0.015781 0.135070 15 -0.119674 0.023893 0.796849 16 0.076979 0.092156 0.136937 17 0.006614 0.181851 0.210538 18 -0.016460 -0.261439 0.148242 19 0.655865 0.064154 0.392999 20 0.148823 -0.001584 0.017146 21 -0.660282 0.046822 0.391395 22 -0.147390 0.010371 0.017161 23 0.019842 1.767069 0.361825 24 -0.050189 -0.446329 0.422325 25 -0.020978 -0.052300 -0.514665 26 0.046806 0.041066 -0.051028 27 0.029471 -0.051468 -0.556811 28 -0.049544 0.060047 -0.050077 29 -0.013291 0.034697 -0.358147 30 0.002093 -0.030744 0.100225 31 0.090099 0.096045 0.062966 32 -0.008628 -0.180575 -0.228371 33 -0.041820 0.118259 0.048636 34 -0.015622 -0.145032 -0.248726 35 -0.000588 0.202712 -0.993229 36 -0.001402 -0.208013 0.056059 37 -0.011425 0.093914 -0.122362 38 0.005193 -0.271877 -0.189170 39 0.217245 0.149415 -0.264781 40 0.008325 -0.098060 -0.028492 41 -0.201042 0.201119 -0.244335 42 -0.010823 -0.104084 -0.025705 43 -0.091466 0.002812 -0.234372 44 -0.036293 0.037528 -0.087634 45 -0.058761 0.108413 -0.171561 46 -0.000812 0.014450 -0.110764 47 0.088349 -0.028119 -0.229538 48 0.087187 -0.008216 -0.064755 49 -0.000262 -0.114198 0.494672 50 -0.000346 0.063950 0.244790 51 -0.030317 -0.028228 0.255063 52 0.056231 0.004741 0.337000 53 0.030612 -0.031062 0.247604 54 -0.054802 -0.001563 0.335182 55 0.027397 0.111621 0.606042 56 -0.023618 -0.077859 0.429350 57 -0.033492 0.109489 0.539749 58 0.021100 -0.089063 0.365595 59 -0.001112 0.054481 0.427437 60 -0.001016 -0.043435 0.152621 61 -0.011543 -0.049547 -0.017740 62 -0.007936 0.104724 0.000547 63 -0.013966 -0.035818 0.005345 64 0.070857 0.073071 -0.055718 65 0.034878 -0.039859 0.012518 66 -0.056234 0.070992 -0.047724 67 -0.002943 -0.097535 -0.172952 68 -0.001440 0.066034 -0.140637 69 0.000902 -0.070284 -0.227758 70 0.000443 -0.005758 -0.056544 71 0.005498 -0.067635 -0.234126 72 0.003865 -0.001498 -0.060469 73 0.001367 0.021606 -0.006174 74 -0.000608 -0.015060 0.002580 75 0.006716 0.018563 -0.006621 76 -0.006034 -0.008242 0.018668 77 -0.003611 0.018154 -0.010954 78 0.011489 -0.010057 0.009328 79 0.000383 0.014933 0.062845 80 0.000455 -0.015805 0.027840 81 0.000539 0.009472 0.058586 82 0.001530 -0.004483 0.018769 83 0.001755 0.009474 0.064339 84 -0.000453 -0.006622 0.025706 85 0.001394 0.020783 0.069253 86 -0.002007 0.048176 0.079029 87 -0.002077 0.025363 0.081839 88 -0.003716 0.046949 0.067429 89 -0.001459 0.019048 0.076176 90 0.002736 0.047622 0.085177 91 0.000684 -0.010419 -0.126564 92 -0.003216 -0.021054 -0.114353 93 0.000562 -0.008445 -0.131322 94 0.001016 -0.024745 -0.114351 95 -0.002177 -0.013027 -0.134779 96 0.001663 -0.016032 -0.111358 97 0.000247 0.025999 0.162040 98 0.001074 0.018367 0.161366 99 -0.000289 0.026743 0.162319 100 0.000699 0.018763 0.161653 101 0.000537 0.025553 0.162071 102 -0.000100 0.018172 0.162136 103 0.002121 -0.019724 0.024447 104 0.002134 -0.017733 0.017540 105 -0.001088 -0.019297 0.023413 106 -0.001318 -0.017376 0.015595 107 -0.000622 -0.018221 0.024560 108 0.000368 -0.016633 0.019205 109 0.000211 -0.171789 -0.170301 110 -0.000052 -0.165506 -0.172698 111 -0.000265 -0.170805 -0.170596 112 0.000038 -0.164895 -0.172253 113 -0.001018 -0.170048 -0.171655 114 -0.000898 -0.165805 -0.172209 115 -0.000584 0.066862 -0.205973 116 -0.001225 0.070996 -0.202943 117 -0.000192 0.066511 -0.204773 118 -0.000661 0.069243 -0.203873 119 0.000483 0.064383 -0.206685 120 0.000026 0.070299 -0.202805 121 -0.000227 0.067691 -0.341617 122 -0.000144 0.065878 -0.339312 123 0.000033 0.068611 -0.336188 124 0.000272 0.066746 -0.335917 125 0.000090 0.067076 -0.349524 126 0.000071 0.064574 -0.350654 127 -0.000052 -0.029935 -0.205195 128 0.000054 -0.030443 -0.207664 129 0.000040 -0.030766 -0.210161 130 -0.000041 -0.030931 -0.209805 131 0.000028 -0.028811 -0.196892 132 -0.000078 -0.028823 -0.196059 133 0.061286 0.126071 -3.719752 134 -0.012951 -0.149676 -3.844454 ---------------------------------------- Tot -0.000752 -0.280147 0.171428 ---------------------------------------- Max 3.844454 Res 0.379864 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.844454 constrained Stress-tensor-Voigt (kbar): -18.42 -18.89 -9.58 -0.00 0.03 -0.02 (Free)E + p*V (eV/cell) -118033.3948 Target enthalpy (eV/cell) -118085.1068 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 2.304 0.982 0.014 0.235 0.296 0.237 0.069 0.048 0.065 0.085 0.058 0.073 0.057 0.084 134 2.484 1.277 0.006 0.227 0.316 0.237 0.041 0.040 0.047 0.063 0.050 0.061 0.052 0.067 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.722 1.831 -0.024 1.760 1.664 1.732 -0.097 -0.079 -0.094 0.006 0.005 0.005 0.006 0.007 2 6.776 1.842 -0.029 1.671 1.919 1.645 -0.078 -0.145 -0.078 0.006 0.006 0.004 0.006 0.007 3 6.680 1.848 -0.023 1.712 1.651 1.711 -0.085 -0.074 -0.086 0.005 0.004 0.004 0.005 0.007 4 6.785 1.846 -0.031 1.686 1.900 1.656 -0.084 -0.143 -0.074 0.007 0.006 0.004 0.006 0.006 5 6.680 1.849 -0.023 1.712 1.654 1.710 -0.085 -0.075 -0.086 0.005 0.004 0.004 0.005 0.006 6 6.784 1.846 -0.031 1.686 1.898 1.655 -0.084 -0.143 -0.074 0.007 0.006 0.004 0.006 0.006 7 6.689 1.856 -0.027 1.710 1.693 1.685 -0.087 -0.084 -0.081 0.007 0.005 0.003 0.004 0.005 8 6.784 1.846 -0.031 1.677 1.895 1.661 -0.071 -0.141 -0.084 0.007 0.007 0.005 0.007 0.008 9 6.724 1.830 -0.024 1.762 1.664 1.736 -0.097 -0.079 -0.095 0.006 0.005 0.005 0.006 0.007 10 6.775 1.843 -0.029 1.671 1.917 1.645 -0.078 -0.145 -0.078 0.006 0.006 0.004 0.006 0.007 11 6.803 1.849 -0.035 1.685 1.911 1.665 -0.078 -0.145 -0.080 0.007 0.007 0.005 0.007 0.007 12 6.714 1.836 -0.024 1.731 1.657 1.748 -0.095 -0.075 -0.092 0.008 0.007 0.004 0.004 0.006 25 6.819 1.858 -0.044 1.786 1.729 1.767 -0.109 -0.099 -0.105 0.007 0.008 0.006 0.008 0.006 26 6.810 1.858 -0.042 1.754 1.773 1.744 -0.101 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 27 6.820 1.858 -0.044 1.787 1.729 1.768 -0.109 -0.099 -0.105 0.007 0.008 0.006 0.008 0.006 28 6.810 1.858 -0.042 1.754 1.774 1.745 -0.101 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 29 6.828 1.858 -0.045 1.788 1.745 1.764 -0.109 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.040 1.751 1.747 1.756 -0.100 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.815 1.858 -0.043 1.766 1.764 1.749 -0.105 -0.109 -0.100 0.007 0.008 0.006 0.008 0.006 32 6.822 1.858 -0.045 1.774 1.740 1.774 -0.106 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.815 1.858 -0.043 1.766 1.764 1.750 -0.104 -0.109 -0.100 0.007 0.008 0.006 0.008 0.006 34 6.822 1.858 -0.045 1.774 1.740 1.775 -0.106 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 35 6.836 1.860 -0.048 1.783 1.753 1.773 -0.110 -0.105 -0.107 0.007 0.009 0.006 0.008 0.007 36 6.813 1.858 -0.043 1.757 1.766 1.754 -0.102 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 49 6.822 1.854 -0.042 1.773 1.750 1.767 -0.106 -0.103 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.822 1.855 -0.042 1.767 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.774 1.754 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.767 1.756 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.774 1.755 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.821 1.855 -0.042 1.767 1.756 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.819 1.855 -0.042 1.762 1.756 1.766 -0.103 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.820 1.855 -0.042 1.763 1.763 1.761 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.763 1.756 1.767 -0.103 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.820 1.855 -0.042 1.763 1.761 1.761 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.822 1.855 -0.042 1.762 1.762 1.765 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.828 1.855 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.831 1.855 -0.043 1.771 1.764 1.767 -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 0.006 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.767 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.041 1.767 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.042 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 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.788 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 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.178 0.346 0.245 1.975 1.980 1.965 1.977 1.975 0.006 0.007 0.008 0.007 0.007 0.228 0.233 0.220 14 11.150 0.323 0.245 1.954 1.979 1.965 1.977 1.964 0.009 0.007 0.009 0.007 0.009 0.234 0.236 0.233 15 11.177 0.345 0.246 1.976 1.980 1.965 1.977 1.975 0.006 0.007 0.008 0.007 0.007 0.228 0.233 0.220 16 11.150 0.323 0.245 1.954 1.979 1.966 1.977 1.964 0.009 0.007 0.009 0.007 0.009 0.234 0.236 0.233 17 11.156 0.281 0.291 1.979 1.974 1.965 1.980 1.969 0.006 0.007 0.007 0.005 0.004 0.237 0.233 0.218 18 11.174 0.371 0.221 1.960 1.983 1.970 1.978 1.970 0.008 0.006 0.009 0.008 0.009 0.205 0.235 0.244 19 11.178 0.360 0.228 1.967 1.978 1.972 1.981 1.968 0.007 0.007 0.008 0.006 0.007 0.238 0.236 0.217 20 11.149 0.286 0.288 1.970 1.978 1.963 1.973 1.976 0.005 0.006 0.008 0.007 0.006 0.220 0.231 0.233 21 11.178 0.360 0.228 1.967 1.978 1.972 1.981 1.968 0.007 0.007 0.008 0.006 0.007 0.238 0.236 0.217 22 11.149 0.284 0.289 1.970 1.978 1.963 1.973 1.976 0.005 0.006 0.007 0.007 0.006 0.219 0.231 0.233 23 11.131 0.261 0.300 1.974 1.970 1.959 1.979 1.964 0.007 0.008 0.008 0.006 0.006 0.240 0.231 0.218 24 11.187 0.367 0.228 1.965 1.982 1.972 1.976 1.967 0.007 0.005 0.008 0.007 0.008 0.212 0.236 0.247 37 11.183 0.362 0.221 1.977 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.227 38 11.174 0.343 0.233 1.973 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.226 0.227 0.235 39 11.173 0.334 0.238 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 40 11.185 0.367 0.219 1.974 1.979 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.232 41 11.173 0.334 0.237 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 42 11.185 0.367 0.219 1.974 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.226 0.232 43 11.183 0.362 0.222 1.975 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.225 0.226 0.235 44 11.181 0.357 0.225 1.975 1.979 1.975 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.228 45 11.183 0.357 0.225 1.976 1.980 1.975 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.226 0.227 0.235 46 11.173 0.338 0.235 1.976 1.978 1.972 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.229 0.229 47 11.181 0.359 0.223 1.975 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.225 0.226 0.235 48 11.181 0.356 0.226 1.975 1.979 1.975 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.228 61 11.169 0.326 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.232 62 11.170 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.234 63 11.169 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.167 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 0.229 0.233 65 11.169 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.233 67 11.170 0.338 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.228 68 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 0.230 0.230 69 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 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 0.231 0.228 0.230 71 11.175 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 0.232 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 282 MB siesta: ============================== Begin CG move = 5 ============================== outcoor: Atomic coordinates (fractional): 0.46105367 0.42989817 0.38208111 2 1 O 0.48358684 0.91851209 0.37492226 2 2 O 0.96773204 0.17793779 0.38095698 2 3 O 0.98654073 0.66886330 0.37567999 2 4 O 0.66749499 0.17808673 0.38088116 2 5 O 0.64881764 0.66886575 0.37560320 2 6 O 0.81783217 0.40659387 0.38057163 2 7 O 0.81765582 0.92232375 0.37499895 2 8 O 0.17434336 0.43010992 0.38217870 2 9 O 0.15177402 0.91856779 0.37503482 2 10 O 0.31771964 0.16850431 0.37662785 2 11 O 0.31765884 0.64285238 0.38299833 2 12 O 0.63651400 0.34543711 0.36372415 3 13 Zn 0.65157694 0.83629456 0.36556853 3 14 Zn 0.99891273 0.34636089 0.36359517 3 15 Zn 0.98373996 0.83589763 0.36559395 3 16 Zn 0.31775558 0.32291588 0.36235078 3 17 Zn 0.31770980 0.83493776 0.36723502 3 18 Zn 0.47380334 0.08150666 0.36507986 3 19 Zn 0.49184662 0.59083611 0.36238266 3 20 Zn 0.16178553 0.08137237 0.36508772 3 21 Zn 0.14289584 0.59090323 0.36233881 3 22 Zn 0.81742602 0.06947937 0.36131740 3 23 Zn 0.81788807 0.59687917 0.36518477 3 24 Zn 0.64952520 0.33104303 0.32469038 2 25 O 0.65084219 0.82923863 0.32235377 2 26 O 0.98587842 0.33113817 0.32473050 2 27 O 0.98459257 0.82922387 0.32241133 2 28 O 0.31771727 0.33042308 0.32248436 2 29 O 0.31764083 0.82570985 0.32388576 2 30 O 0.48537211 0.08208778 0.32249892 2 31 O 0.48267645 0.58008829 0.32214655 2 32 O 0.14985952 0.08191049 0.32255550 2 33 O 0.15293434 0.57985616 0.32219116 2 34 O 0.81768551 0.08228861 0.32269142 2 35 O 0.81766019 0.57908132 0.32264646 2 36 O 0.81774424 0.41244974 0.30925633 3 37 Zn 0.81769797 0.91303354 0.30940658 3 38 Zn 0.14957501 0.41198003 0.30876405 3 39 Zn 0.15178676 0.91252242 0.30960294 3 40 Zn 0.48577152 0.41173149 0.30875233 3 41 Zn 0.48359098 0.91253574 0.30960931 3 42 Zn 0.65098608 0.16311900 0.30857553 3 43 Zn 0.65216151 0.66352746 0.30853456 3 44 Zn 0.31801544 0.16124994 0.30839700 3 45 Zn 0.31772542 0.66433906 0.30740927 3 46 Zn 0.98451795 0.16321522 0.30866555 3 47 Zn 0.98287830 0.66380524 0.30861699 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 0.31655768 0.50038528 0.40244751 1 133 Al 0.81883394 0.24503444 0.40672757 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 6 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -9.7338 D Electric field for dipole correction = -0.000000 0.000000 0.002690 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.9302 -118085.9772 -118086.0516 0.6250 -4.2364 Dipole moment in unit cell = -0.0000 0.0000 28.7037 D Electric field for dipole correction = 0.000000 -0.000000 -0.007934 Ry/Bohr/e siesta: 2 -118201.8093 -118077.6008 -118077.6009 3.2272 -1.0098 Dipole moment in unit cell = 0.0000 -0.0000 -8.4763 D Electric field for dipole correction = -0.000000 0.000000 0.002343 Ry/Bohr/e siesta: 3 -118087.2191 -118086.0019 -118086.1290 0.5438 -4.2028 Dipole moment in unit cell = 0.0000 -0.0000 -3.2093 D Electric field for dipole correction = -0.000000 0.000000 0.000887 Ry/Bohr/e siesta: 4 -118086.2074 -118085.7450 -118085.7450 0.5516 -4.3666 Dipole moment in unit cell = 0.0000 -0.0000 -3.6864 D Electric field for dipole correction = -0.000000 0.000000 0.001019 Ry/Bohr/e siesta: 5 -118085.9716 -118085.7916 -118085.8544 0.5059 -4.4055 Dipole moment in unit cell = 0.0000 -0.0000 -3.7499 D Electric field for dipole correction = -0.000000 0.000000 0.001036 Ry/Bohr/e siesta: 6 -118085.9351 -118085.7977 -118085.8638 0.4888 -4.4119 Dipole moment in unit cell = 0.0000 -0.0000 -4.2293 D Electric field for dipole correction = -0.000000 0.000000 0.001169 Ry/Bohr/e siesta: 7 -118085.7790 -118085.8443 -118085.9113 0.2504 -4.4209 Dipole moment in unit cell = 0.0000 -0.0000 -4.4025 D Electric field for dipole correction = -0.000000 0.000000 0.001217 Ry/Bohr/e siesta: 8 -118085.7872 -118085.8641 -118085.9223 0.2605 -4.4109 Dipole moment in unit cell = 0.0000 -0.0000 -4.3720 D Electric field for dipole correction = -0.000000 0.000000 0.001208 Ry/Bohr/e siesta: 9 -118085.7828 -118085.8863 -118085.9362 0.2574 -4.4128 Dipole moment in unit cell = 0.0000 -0.0000 -4.2250 D Electric field for dipole correction = -0.000000 0.000000 0.001168 Ry/Bohr/e siesta: 10 -118085.7749 -118085.8941 -118085.9546 0.2468 -4.4217 Dipole moment in unit cell = 0.0000 -0.0000 -4.2605 D Electric field for dipole correction = -0.000000 0.000000 0.001178 Ry/Bohr/e siesta: 11 -118085.7701 -118085.8920 -118085.9639 0.2483 -4.4224 Dipole moment in unit cell = 0.0000 -0.0000 -3.1144 D Electric field for dipole correction = -0.000000 0.000000 0.000861 Ry/Bohr/e siesta: 12 -118085.7173 -118085.9193 -118085.9828 0.1317 -4.5290 Dipole moment in unit cell = 0.0000 -0.0000 -3.2221 D Electric field for dipole correction = -0.000000 0.000000 0.000891 Ry/Bohr/e siesta: 13 -118085.7502 -118085.9426 -118085.9833 0.2216 -4.5270 Dipole moment in unit cell = 0.0000 -0.0000 -3.0049 D Electric field for dipole correction = -0.000000 0.000000 0.000831 Ry/Bohr/e siesta: 14 -118085.7487 -118085.9109 -118085.9385 0.2272 -4.5367 Dipole moment in unit cell = 0.0000 -0.0000 -3.2277 D Electric field for dipole correction = -0.000000 0.000000 0.000892 Ry/Bohr/e siesta: 15 -118085.7411 -118085.8651 -118085.8991 0.2070 -4.5078 Dipole moment in unit cell = 0.0000 -0.0000 -3.1803 D Electric field for dipole correction = -0.000000 0.000000 0.000879 Ry/Bohr/e siesta: 16 -118085.7177 -118085.7927 -118085.8206 0.1295 -4.4839 Dipole moment in unit cell = 0.0000 -0.0000 -3.3881 D Electric field for dipole correction = -0.000000 0.000000 0.000936 Ry/Bohr/e siesta: 17 -118085.7114 -118085.7560 -118085.7976 0.1381 -4.4510 Dipole moment in unit cell = 0.0000 -0.0000 -3.6883 D Electric field for dipole correction = -0.000000 0.000000 0.001019 Ry/Bohr/e siesta: 18 -118085.7320 -118085.7703 -118085.8157 0.1177 -4.4383 Dipole moment in unit cell = 0.0000 -0.0000 -3.4584 D Electric field for dipole correction = -0.000000 0.000000 0.000956 Ry/Bohr/e siesta: 19 -118085.7253 -118085.7889 -118085.8201 0.1463 -4.4663 Dipole moment in unit cell = 0.0000 -0.0000 -3.3995 D Electric field for dipole correction = -0.000000 0.000000 0.000940 Ry/Bohr/e siesta: 20 -118085.6955 -118085.7885 -118085.8175 0.0944 -4.4636 Dipole moment in unit cell = 0.0000 -0.0000 -3.5514 D Electric field for dipole correction = -0.000000 0.000000 0.000982 Ry/Bohr/e siesta: 21 -118085.7301 -118085.7355 -118085.7734 0.1410 -4.4468 Dipole moment in unit cell = 0.0000 -0.0000 -3.4831 D Electric field for dipole correction = -0.000000 0.000000 0.000963 Ry/Bohr/e siesta: 22 -118085.7184 -118085.7356 -118085.7604 0.1224 -4.4449 Dipole moment in unit cell = 0.0000 -0.0000 -3.4054 D Electric field for dipole correction = -0.000000 0.000000 0.000941 Ry/Bohr/e siesta: 23 -118085.7094 -118085.7556 -118085.7848 0.1473 -4.4380 Dipole moment in unit cell = 0.0000 -0.0000 -3.4029 D Electric field for dipole correction = -0.000000 0.000000 0.000941 Ry/Bohr/e siesta: 24 -118085.7033 -118085.7621 -118085.8092 0.0903 -4.4489 Dipole moment in unit cell = 0.0000 -0.0000 -3.3619 D Electric field for dipole correction = -0.000000 0.000000 0.000929 Ry/Bohr/e siesta: 25 -118085.6984 -118085.7702 -118085.8074 0.0869 -4.4552 Dipole moment in unit cell = 0.0000 -0.0000 -3.3491 D Electric field for dipole correction = -0.000000 0.000000 0.000926 Ry/Bohr/e siesta: 26 -118085.6945 -118085.7623 -118085.8022 0.0761 -4.4676 Dipole moment in unit cell = 0.0000 -0.0000 -3.2157 D Electric field for dipole correction = -0.000000 0.000000 0.000889 Ry/Bohr/e siesta: 27 -118085.6828 -118085.7606 -118085.7991 0.0692 -4.4925 Dipole moment in unit cell = 0.0000 -0.0000 -3.1641 D Electric field for dipole correction = -0.000000 0.000000 0.000875 Ry/Bohr/e siesta: 28 -118085.6897 -118085.7251 -118085.7751 0.0535 -4.5010 Dipole moment in unit cell = 0.0000 -0.0000 -2.9496 D Electric field for dipole correction = -0.000000 0.000000 0.000815 Ry/Bohr/e siesta: 29 -118085.6745 -118085.7025 -118085.7407 0.0511 -4.5409 Dipole moment in unit cell = 0.0000 -0.0000 -2.9933 D Electric field for dipole correction = -0.000000 0.000000 0.000827 Ry/Bohr/e siesta: 30 -118085.6784 -118085.6989 -118085.7522 0.0199 -4.5387 Dipole moment in unit cell = 0.0000 -0.0000 -2.9386 D Electric field for dipole correction = -0.000000 0.000000 0.000812 Ry/Bohr/e siesta: 31 -118085.6765 -118085.6873 -118085.7348 0.0314 -4.5504 Dipole moment in unit cell = 0.0000 -0.0000 -2.9436 D Electric field for dipole correction = -0.000000 0.000000 0.000814 Ry/Bohr/e siesta: 32 -118085.6761 -118085.6882 -118085.7388 0.0298 -4.5495 Dipole moment in unit cell = 0.0000 -0.0000 -3.0754 D Electric field for dipole correction = -0.000000 0.000000 0.000850 Ry/Bohr/e siesta: 33 -118085.6812 -118085.6870 -118085.7374 0.0127 -4.5328 Dipole moment in unit cell = 0.0000 -0.0000 -3.1537 D Electric field for dipole correction = -0.000000 0.000000 0.000872 Ry/Bohr/e siesta: 34 -118085.6810 -118085.6752 -118085.7168 0.0157 -4.5243 Dipole moment in unit cell = 0.0000 -0.0000 -3.2484 D Electric field for dipole correction = -0.000000 0.000000 0.000898 Ry/Bohr/e siesta: 35 -118085.6783 -118085.6671 -118085.7073 0.0149 -4.5031 Dipole moment in unit cell = 0.0000 -0.0000 -3.2452 D Electric field for dipole correction = -0.000000 0.000000 0.000897 Ry/Bohr/e siesta: 36 -118085.6766 -118085.6678 -118085.7091 0.0149 -4.4981 Dipole moment in unit cell = 0.0000 -0.0000 -3.2324 D Electric field for dipole correction = -0.000000 0.000000 0.000893 Ry/Bohr/e siesta: 37 -118085.6765 -118085.6657 -118085.7087 0.0152 -4.5017 Dipole moment in unit cell = 0.0000 -0.0000 -3.2327 D Electric field for dipole correction = -0.000000 0.000000 0.000894 Ry/Bohr/e siesta: 38 -118085.6781 -118085.6562 -118085.6994 0.0185 -4.5014 Dipole moment in unit cell = 0.0000 -0.0000 -3.2125 D Electric field for dipole correction = -0.000000 0.000000 0.000888 Ry/Bohr/e siesta: 39 -118085.6772 -118085.6562 -118085.6976 0.0169 -4.5039 Dipole moment in unit cell = 0.0000 -0.0000 -3.2128 D Electric field for dipole correction = -0.000000 0.000000 0.000888 Ry/Bohr/e siesta: 40 -118085.6771 -118085.6565 -118085.6987 0.0168 -4.5038 Dipole moment in unit cell = 0.0000 -0.0000 -3.2073 D Electric field for dipole correction = -0.000000 0.000000 0.000886 Ry/Bohr/e siesta: 41 -118085.6773 -118085.6582 -118085.7004 0.0158 -4.5045 Dipole moment in unit cell = 0.0000 -0.0000 -3.1914 D Electric field for dipole correction = -0.000000 0.000000 0.000882 Ry/Bohr/e siesta: 42 -118085.6774 -118085.6650 -118085.7073 0.0097 -4.5041 Dipole moment in unit cell = 0.0000 -0.0000 -3.1624 D Electric field for dipole correction = -0.000000 0.000000 0.000874 Ry/Bohr/e siesta: 43 -118085.6765 -118085.6711 -118085.7131 0.0095 -4.5109 Dipole moment in unit cell = 0.0000 -0.0000 -3.1394 D Electric field for dipole correction = -0.000000 0.000000 0.000868 Ry/Bohr/e siesta: 44 -118085.6763 -118085.6698 -118085.7130 0.0086 -4.5139 Dipole moment in unit cell = 0.0000 -0.0000 -3.1537 D Electric field for dipole correction = -0.000000 0.000000 0.000872 Ry/Bohr/e siesta: 45 -118085.6767 -118085.6672 -118085.7105 0.0088 -4.5110 Dipole moment in unit cell = 0.0000 -0.0000 -3.1592 D Electric field for dipole correction = -0.000000 0.000000 0.000873 Ry/Bohr/e siesta: 46 -118085.6768 -118085.6662 -118085.7091 0.0091 -4.5101 Dipole moment in unit cell = 0.0000 -0.0000 -3.1844 D Electric field for dipole correction = -0.000000 0.000000 0.000880 Ry/Bohr/e siesta: 47 -118085.6769 -118085.6769 -118085.7195 0.0028 -4.5062 Dipole moment in unit cell = 0.0000 -0.0000 -3.1864 D Electric field for dipole correction = -0.000000 0.000000 0.000881 Ry/Bohr/e siesta: 48 -118085.6769 -118085.6770 -118085.7193 0.0029 -4.5060 Dipole moment in unit cell = 0.0000 -0.0000 -3.1935 D Electric field for dipole correction = -0.000000 0.000000 0.000883 Ry/Bohr/e siesta: 49 -118085.6771 -118085.6792 -118085.7214 0.0021 -4.5055 Dipole moment in unit cell = 0.0000 -0.0000 -3.1988 D Electric field for dipole correction = -0.000000 0.000000 0.000884 Ry/Bohr/e siesta: 50 -118085.6768 -118085.6801 -118085.7222 0.0025 -4.5041 Dipole moment in unit cell = 0.0000 -0.0000 -3.1997 D Electric field for dipole correction = -0.000000 0.000000 0.000884 Ry/Bohr/e siesta: 51 -118085.6769 -118085.6802 -118085.7226 0.0022 -4.5038 Dipole moment in unit cell = 0.0000 -0.0000 -3.1828 D Electric field for dipole correction = -0.000000 0.000000 0.000880 Ry/Bohr/e siesta: 52 -118085.6770 -118085.6809 -118085.7231 0.0016 -4.5065 Dipole moment in unit cell = 0.0000 -0.0000 -3.1801 D Electric field for dipole correction = -0.000000 0.000000 0.000879 Ry/Bohr/e siesta: 53 -118085.6769 -118085.6807 -118085.7229 0.0013 -4.5070 Dipole moment in unit cell = 0.0000 -0.0000 -3.1757 D Electric field for dipole correction = -0.000000 0.000000 0.000878 Ry/Bohr/e siesta: 54 -118085.6770 -118085.6790 -118085.7212 0.0006 -4.5080 Dipole moment in unit cell = 0.0000 -0.0000 -3.1733 D Electric field for dipole correction = -0.000000 0.000000 0.000877 Ry/Bohr/e siesta: 55 -118085.6769 -118085.6790 -118085.7212 0.0005 -4.5084 Dipole moment in unit cell = 0.0000 -0.0000 -3.1731 D Electric field for dipole correction = -0.000000 0.000000 0.000877 Ry/Bohr/e siesta: 56 -118085.6769 -118085.6792 -118085.7215 0.0006 -4.5084 Dipole moment in unit cell = 0.0000 -0.0000 -3.1730 D Electric field for dipole correction = -0.000000 0.000000 0.000877 Ry/Bohr/e siesta: 57 -118085.6769 -118085.6782 -118085.7205 0.0007 -4.5083 Dipole moment in unit cell = 0.0000 -0.0000 -3.1737 D Electric field for dipole correction = -0.000000 0.000000 0.000877 Ry/Bohr/e siesta: 58 -118085.6769 -118085.6781 -118085.7205 0.0007 -4.5082 Dipole moment in unit cell = 0.0000 -0.0000 -3.1763 D Electric field for dipole correction = -0.000000 0.000000 0.000878 Ry/Bohr/e siesta: 59 -118085.6769 -118085.6786 -118085.7209 0.0005 -4.5078 Dipole moment in unit cell = 0.0000 -0.0000 -3.1767 D Electric field for dipole correction = -0.000000 0.000000 0.000878 Ry/Bohr/e siesta: E_KS(eV) = -118085.6786 siesta: Atomic forces (eV/Ang): 1 -0.132070 -0.099745 0.892942 2 0.268803 -0.322208 0.264892 3 -0.646581 0.756301 0.995058 4 -0.205827 0.080386 0.446883 5 0.659463 0.690608 1.002880 6 0.211564 0.092226 0.409702 7 0.008866 -0.794444 0.921363 8 0.018926 -2.296512 1.037068 9 0.016740 -0.161723 0.836454 10 -0.278820 -0.366720 0.267981 11 0.000486 0.229405 0.610914 12 -0.034347 0.042821 0.924008 13 0.528744 -0.115777 1.762504 14 -0.101234 0.061019 0.209505 15 -0.535965 -0.225517 1.920342 16 0.126267 0.172926 0.211711 17 0.005860 0.180316 0.388597 18 -0.024394 -0.154931 0.162783 19 1.018706 -0.068238 0.491480 20 0.101844 0.034296 0.104136 21 -1.039152 -0.078646 0.489533 22 -0.033390 0.046351 0.099257 23 0.020056 2.676292 1.224449 24 -0.077817 -0.671717 0.543657 25 0.026006 -0.130663 -1.074965 26 0.066571 0.065902 -0.090138 27 -0.019389 -0.134705 -1.151694 28 -0.070082 0.092192 -0.084888 29 -0.017663 0.044509 -0.564150 30 0.003290 -0.002885 0.064196 31 0.082462 0.133381 0.033011 32 -0.023682 -0.275909 -0.397935 33 -0.010705 0.163128 0.011198 34 -0.010652 -0.226652 -0.421374 35 -0.001988 0.379605 -1.671155 36 -0.002602 -0.266329 0.002186 37 -0.016504 0.136870 -0.107385 38 0.006206 -0.408382 -0.255541 39 0.276860 0.224712 -0.325558 40 0.016988 -0.165957 -0.022009 41 -0.253460 0.295632 -0.298066 42 -0.018491 -0.171374 -0.017576 43 -0.124305 0.026160 -0.301339 44 -0.048894 0.060691 -0.094108 45 -0.092986 0.133779 -0.246304 46 -0.004866 0.024957 -0.076837 47 0.111950 -0.004853 -0.260243 48 0.109194 0.000446 -0.085850 49 0.000016 -0.150962 0.546452 50 -0.000093 0.101045 0.256441 51 -0.036507 -0.049301 0.298704 52 0.059968 0.027980 0.344881 53 0.036472 -0.051982 0.288759 54 -0.058792 0.022086 0.342501 55 0.038604 0.141031 0.669261 56 -0.026913 -0.109032 0.439496 57 -0.045153 0.139917 0.599587 58 0.024636 -0.119956 0.374240 59 -0.000993 0.080148 0.480062 60 -0.001117 -0.070755 0.149071 61 -0.011800 -0.094870 -0.073038 62 -0.008328 0.147849 -0.034973 63 -0.026803 -0.075363 -0.035282 64 0.076769 0.109000 -0.094110 65 0.048279 -0.079672 -0.027343 66 -0.061854 0.106703 -0.086030 67 -0.003300 -0.111756 -0.228942 68 -0.001718 0.080971 -0.158078 69 0.005086 -0.072849 -0.295714 70 0.001913 0.001611 -0.067361 71 0.001602 -0.070572 -0.301671 72 0.002673 0.005189 -0.070621 73 0.001413 0.033845 0.019991 74 -0.000562 -0.028134 0.023080 75 0.008583 0.029722 0.017495 76 -0.006731 -0.019700 0.039089 77 -0.005493 0.029411 0.013266 78 0.012126 -0.021507 0.029915 79 0.000372 0.015643 0.096334 80 0.000460 -0.015849 0.036578 81 -0.000156 0.008600 0.095708 82 0.001312 -0.003622 0.026914 83 0.002516 0.008574 0.101477 84 -0.000205 -0.005753 0.033860 85 0.001923 0.013882 0.050232 86 -0.001884 0.055268 0.070101 87 -0.002038 0.019299 0.065958 88 -0.003695 0.053724 0.057032 89 -0.002033 0.012157 0.057155 90 0.002596 0.054695 0.076344 91 0.001895 -0.002235 -0.144761 92 -0.003538 -0.029221 -0.120874 93 0.000554 0.000300 -0.150327 94 0.001024 -0.033553 -0.120983 95 -0.003390 -0.004816 -0.152979 96 0.001966 -0.024117 -0.117900 97 0.000253 0.028254 0.169445 98 0.001051 0.016143 0.164934 99 -0.000391 0.029231 0.169884 100 0.000675 0.016490 0.165208 101 0.000669 0.028064 0.169627 102 -0.000086 0.015842 0.165715 103 0.002111 -0.022649 0.032354 104 0.002156 -0.016296 0.020018 105 -0.000946 -0.022188 0.031108 106 -0.001338 -0.016057 0.018021 107 -0.000750 -0.021084 0.032260 108 0.000384 -0.015304 0.021648 109 0.000178 -0.173462 -0.172598 110 -0.000062 -0.161855 -0.173950 111 -0.000218 -0.172466 -0.172899 112 0.000030 -0.161221 -0.173507 113 -0.001018 -0.171734 -0.174013 114 -0.000890 -0.162125 -0.173438 115 -0.000539 0.065690 -0.208293 116 -0.001180 0.071257 -0.202790 117 -0.000248 0.065334 -0.207084 118 -0.000701 0.069511 -0.203723 119 0.000483 0.063266 -0.208805 120 0.000026 0.070566 -0.202701 121 -0.000236 0.067815 -0.341262 122 -0.000121 0.065277 -0.339672 123 0.000037 0.068781 -0.335842 124 0.000260 0.066141 -0.336253 125 0.000068 0.067225 -0.349171 126 0.000044 0.063981 -0.350999 127 -0.000056 -0.029926 -0.204833 128 0.000058 -0.030310 -0.207429 129 0.000040 -0.030746 -0.209804 130 -0.000043 -0.030797 -0.209576 131 0.000032 -0.028800 -0.196531 132 -0.000082 -0.028688 -0.195825 133 0.133288 0.070245 -3.366907 134 -0.027425 -0.083795 -4.738458 ---------------------------------------- Tot -0.014846 -0.616298 -0.295568 ---------------------------------------- Max 4.738458 Res 0.450097 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.738458 constrained Stress-tensor-Voigt (kbar): -18.74 -19.35 -10.93 -0.01 0.18 -0.03 (Free)E + p*V (eV/cell) -118031.6516 Target enthalpy (eV/cell) -118085.7208 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 2.158 0.773 0.022 0.239 0.258 0.241 0.085 0.050 0.081 0.103 0.066 0.076 0.065 0.101 134 2.411 1.146 0.009 0.238 0.307 0.247 0.051 0.038 0.060 0.070 0.051 0.064 0.054 0.076 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.736 1.823 -0.023 1.771 1.665 1.752 -0.100 -0.080 -0.100 0.006 0.005 0.005 0.006 0.007 2 6.786 1.841 -0.030 1.664 1.924 1.661 -0.078 -0.147 -0.080 0.006 0.006 0.004 0.006 0.007 3 6.665 1.840 -0.018 1.716 1.617 1.726 -0.085 -0.068 -0.086 0.005 0.004 0.003 0.005 0.006 4 6.794 1.846 -0.032 1.684 1.910 1.658 -0.084 -0.144 -0.073 0.007 0.007 0.005 0.007 0.006 5 6.666 1.842 -0.018 1.715 1.620 1.724 -0.085 -0.069 -0.086 0.005 0.004 0.003 0.005 0.006 6 6.792 1.845 -0.032 1.684 1.910 1.657 -0.085 -0.144 -0.073 0.007 0.007 0.004 0.006 0.006 7 6.671 1.852 -0.023 1.720 1.663 1.682 -0.086 -0.078 -0.081 0.006 0.005 0.003 0.004 0.004 8 6.793 1.846 -0.032 1.667 1.889 1.684 -0.068 -0.140 -0.087 0.007 0.007 0.005 0.007 0.008 9 6.741 1.823 -0.024 1.773 1.666 1.758 -0.101 -0.080 -0.102 0.006 0.005 0.005 0.006 0.007 10 6.785 1.842 -0.030 1.664 1.922 1.662 -0.077 -0.147 -0.080 0.006 0.006 0.004 0.006 0.007 11 6.808 1.850 -0.036 1.683 1.910 1.670 -0.076 -0.145 -0.081 0.007 0.007 0.005 0.007 0.007 12 6.733 1.830 -0.025 1.766 1.650 1.757 -0.105 -0.075 -0.094 0.007 0.008 0.004 0.003 0.006 25 6.825 1.859 -0.046 1.795 1.722 1.773 -0.111 -0.095 -0.107 0.007 0.008 0.006 0.008 0.006 26 6.814 1.858 -0.043 1.750 1.782 1.747 -0.101 -0.112 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.827 1.859 -0.046 1.795 1.721 1.774 -0.111 -0.095 -0.107 0.007 0.008 0.006 0.008 0.007 28 6.815 1.858 -0.043 1.750 1.782 1.748 -0.101 -0.112 -0.101 0.006 0.008 0.006 0.008 0.007 29 6.830 1.858 -0.046 1.793 1.741 1.765 -0.111 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.801 1.857 -0.041 1.748 1.748 1.762 -0.100 -0.106 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.817 1.858 -0.044 1.769 1.766 1.749 -0.106 -0.109 -0.100 0.007 0.008 0.006 0.008 0.006 32 6.824 1.859 -0.045 1.774 1.737 1.780 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.817 1.858 -0.044 1.769 1.765 1.749 -0.105 -0.109 -0.100 0.007 0.008 0.006 0.008 0.006 34 6.824 1.859 -0.045 1.774 1.736 1.781 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.846 1.861 -0.050 1.792 1.750 1.780 -0.113 -0.102 -0.109 0.007 0.009 0.006 0.008 0.007 36 6.815 1.858 -0.044 1.755 1.768 1.758 -0.102 -0.110 -0.103 0.006 0.008 0.006 0.008 0.007 49 6.823 1.854 -0.042 1.776 1.747 1.768 -0.106 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.824 1.854 -0.042 1.766 1.758 1.767 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.043 1.776 1.753 1.771 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.766 1.758 1.765 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.777 1.753 1.771 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.822 1.854 -0.042 1.767 1.758 1.765 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.820 1.855 -0.042 1.764 1.754 1.768 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.821 1.855 -0.042 1.763 1.763 1.761 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.764 1.753 1.769 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.821 1.855 -0.042 1.763 1.762 1.762 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.822 1.855 -0.042 1.763 1.761 1.766 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.771 1.759 1.771 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 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 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.041 1.767 1.746 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 1.766 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 -0.041 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 1.769 -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 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.188 0.366 0.237 1.977 1.979 1.962 1.976 1.976 0.006 0.007 0.009 0.008 0.006 0.228 0.231 0.219 14 11.157 0.325 0.242 1.960 1.979 1.969 1.979 1.965 0.008 0.006 0.008 0.006 0.008 0.233 0.235 0.234 15 11.188 0.365 0.238 1.977 1.979 1.961 1.976 1.976 0.006 0.007 0.009 0.008 0.006 0.228 0.231 0.219 16 11.157 0.324 0.242 1.960 1.979 1.969 1.979 1.965 0.008 0.006 0.008 0.006 0.008 0.233 0.235 0.234 17 11.155 0.277 0.298 1.981 1.973 1.964 1.981 1.968 0.005 0.007 0.007 0.005 0.003 0.234 0.233 0.218 18 11.184 0.377 0.221 1.963 1.984 1.972 1.978 1.971 0.007 0.005 0.008 0.007 0.008 0.201 0.236 0.247 19 11.189 0.368 0.228 1.968 1.978 1.974 1.981 1.969 0.007 0.006 0.008 0.005 0.006 0.239 0.236 0.215 20 11.149 0.285 0.292 1.970 1.979 1.963 1.974 1.977 0.004 0.006 0.007 0.007 0.006 0.217 0.231 0.231 21 11.188 0.368 0.228 1.968 1.978 1.973 1.981 1.969 0.007 0.006 0.008 0.005 0.006 0.239 0.236 0.215 22 11.148 0.283 0.294 1.970 1.979 1.963 1.974 1.977 0.004 0.006 0.007 0.007 0.006 0.217 0.231 0.231 23 11.130 0.264 0.304 1.977 1.966 1.955 1.979 1.963 0.007 0.009 0.008 0.006 0.006 0.241 0.228 0.217 24 11.199 0.378 0.226 1.968 1.983 1.974 1.977 1.967 0.006 0.004 0.008 0.007 0.007 0.209 0.236 0.249 37 11.184 0.362 0.222 1.978 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.230 0.224 38 11.177 0.343 0.234 1.974 1.980 1.974 1.980 1.975 0.006 0.004 0.007 0.005 0.006 0.224 0.229 0.237 39 11.174 0.332 0.239 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.233 0.228 40 11.189 0.371 0.217 1.975 1.980 1.975 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.226 0.233 41 11.175 0.333 0.238 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.228 42 11.189 0.371 0.217 1.975 1.980 1.975 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.226 0.233 43 11.183 0.361 0.223 1.976 1.980 1.975 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.223 0.228 0.235 44 11.184 0.359 0.224 1.976 1.979 1.975 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.227 0.227 45 11.186 0.359 0.224 1.976 1.980 1.975 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.225 0.229 0.236 46 11.174 0.338 0.235 1.977 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.234 0.229 0.228 47 11.181 0.358 0.224 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.223 0.228 0.235 48 11.183 0.358 0.225 1.976 1.979 1.975 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.227 0.227 61 11.169 0.326 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.231 62 11.170 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.234 63 11.169 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.167 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 0.230 0.233 65 11.169 0.327 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.168 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.233 67 11.170 0.338 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.227 68 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.230 69 11.175 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 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 0.229 71 11.175 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.228 72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 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 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.978 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 0.201 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 = 1128.000 * Maximum dynamic memory allocated = 290 MB siesta: ============================== Begin CG move = 6 ============================== outcoor: Atomic coordinates (fractional): 0.45692741 0.43199683 0.38305876 2 1 O 0.48363386 0.91843653 0.37500913 2 2 O 0.96348021 0.17991083 0.38221186 2 3 O 0.98697568 0.66854902 0.37576163 2 4 O 0.67171356 0.18008729 0.38211245 2 5 O 0.64849622 0.66855456 0.37569238 2 6 O 0.81789305 0.40289858 0.38164283 2 7 O 0.81766662 0.92265603 0.37511528 2 8 O 0.17855965 0.43229344 0.38318225 2 9 O 0.15173826 0.91849808 0.37512361 2 10 O 0.31772359 0.16892775 0.37676611 2 11 O 0.31769421 0.63821555 0.38397771 2 12 O 0.63321981 0.34725871 0.36272062 3 13 Zn 0.65167358 0.83613431 0.36552336 3 14 Zn 1.00226917 0.34844002 0.36256249 3 15 Zn 0.98362603 0.83561470 0.36554449 3 16 Zn 0.31777185 0.32127112 0.36195391 3 17 Zn 0.31773487 0.83624570 0.36711898 3 18 Zn 0.47110366 0.08025344 0.36490174 3 19 Zn 0.49328477 0.59164454 0.36204983 3 20 Zn 0.16451474 0.08009932 0.36490832 3 21 Zn 0.14136794 0.59170408 0.36198377 3 22 Zn 0.81737993 0.06487135 0.36022533 3 23 Zn 0.81798346 0.59910816 0.36502221 3 24 Zn 0.64934977 0.33121568 0.32489488 2 25 O 0.65082695 0.82921146 0.32232590 2 26 O 0.98605594 0.33129776 0.32493970 2 27 O 0.98460703 0.82917889 0.32238134 2 28 O 0.31772455 0.33061350 0.32261654 2 29 O 0.31763192 0.82537278 0.32392826 2 30 O 0.48558784 0.08240155 0.32255491 2 31 O 0.48251517 0.58004178 0.32226222 2 32 O 0.14954956 0.08219768 0.32261806 2 33 O 0.15315978 0.57975686 0.32230133 2 34 O 0.81770759 0.08255401 0.32279422 2 35 O 0.81768695 0.57880849 0.32271463 2 36 O 0.81776356 0.41260285 0.30913936 3 37 Zn 0.81768708 0.91304446 0.30939611 3 38 Zn 0.14948579 0.41194748 0.30865957 3 39 Zn 0.15168693 0.91256736 0.30959117 3 40 Zn 0.48583481 0.41162817 0.30864067 3 41 Zn 0.48369417 0.91257572 0.30959381 3 42 Zn 0.65099055 0.16286157 0.30848247 3 43 Zn 0.65233097 0.66363621 0.30849797 3 44 Zn 0.31810637 0.16096159 0.30837877 3 45 Zn 0.31774785 0.66447781 0.30731527 3 46 Zn 0.98453499 0.16298217 0.30856256 3 47 Zn 0.98260772 0.66401449 0.30857467 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 0.31658240 0.50054127 0.40037673 1 133 Al 0.81879160 0.24464606 0.40611845 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 7 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -9.3568 D Electric field for dipole correction = -0.000000 0.000000 0.002586 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.1694 -118086.1697 -118086.2120 0.5072 -4.2043 Dipole moment in unit cell = -0.0000 0.0000 20.8705 D Electric field for dipole correction = 0.000000 -0.000000 -0.005769 Ry/Bohr/e siesta: 2 -118143.1170 -118080.8721 -118080.8721 1.2474 -1.9280 Dipole moment in unit cell = 0.0000 -0.0000 -7.6179 D Electric field for dipole correction = -0.000000 0.000000 0.002106 Ry/Bohr/e siesta: 3 -118086.4581 -118086.1674 -118086.2986 0.3992 -4.1615 Dipole moment in unit cell = 0.0000 -0.0000 -3.3934 D Electric field for dipole correction = -0.000000 0.000000 0.000938 Ry/Bohr/e siesta: 4 -118085.7626 -118085.9025 -118085.9025 0.3390 -4.3786 Dipole moment in unit cell = 0.0000 -0.0000 -3.9554 D Electric field for dipole correction = -0.000000 0.000000 0.001093 Ry/Bohr/e siesta: 5 -118085.7038 -118085.9564 -118086.0111 0.1759 -4.3541 Dipole moment in unit cell = 0.0000 -0.0000 -4.0608 D Electric field for dipole correction = -0.000000 0.000000 0.001122 Ry/Bohr/e siesta: 6 -118085.7068 -118085.9659 -118085.9894 0.1794 -4.3482 Dipole moment in unit cell = 0.0000 -0.0000 -4.0322 D Electric field for dipole correction = -0.000000 0.000000 0.001115 Ry/Bohr/e siesta: 7 -118085.6978 -118085.9579 -118085.9763 0.1726 -4.3501 Dipole moment in unit cell = 0.0000 -0.0000 -3.4131 D Electric field for dipole correction = -0.000000 0.000000 0.000943 Ry/Bohr/e siesta: 8 -118085.6716 -118085.7952 -118085.8125 0.0836 -4.3757 Dipole moment in unit cell = 0.0000 -0.0000 -3.1878 D Electric field for dipole correction = -0.000000 0.000000 0.000881 Ry/Bohr/e siesta: 9 -118085.6787 -118085.7400 -118085.7537 0.0670 -4.3856 Dipole moment in unit cell = 0.0000 -0.0000 -3.5465 D Electric field for dipole correction = -0.000000 0.000000 0.000980 Ry/Bohr/e siesta: 10 -118085.6784 -118085.7286 -118085.7450 0.1203 -4.3584 Dipole moment in unit cell = 0.0000 -0.0000 -3.4565 D Electric field for dipole correction = -0.000000 0.000000 0.000955 Ry/Bohr/e siesta: 11 -118085.6928 -118085.6063 -118085.6112 0.1237 -4.3503 Dipole moment in unit cell = 0.0000 -0.0000 -3.4133 D Electric field for dipole correction = -0.000000 0.000000 0.000943 Ry/Bohr/e siesta: 12 -118085.6790 -118085.5568 -118085.5595 0.0996 -4.3436 Dipole moment in unit cell = 0.0000 -0.0000 -3.5705 D Electric field for dipole correction = -0.000000 0.000000 0.000987 Ry/Bohr/e siesta: 13 -118085.6498 -118085.5463 -118085.5510 0.0484 -4.3181 Dipole moment in unit cell = 0.0000 -0.0000 -3.5497 D Electric field for dipole correction = -0.000000 0.000000 0.000981 Ry/Bohr/e siesta: 14 -118085.6482 -118085.5449 -118085.5588 0.0424 -4.3200 Dipole moment in unit cell = 0.0000 -0.0000 -3.4199 D Electric field for dipole correction = -0.000000 0.000000 0.000945 Ry/Bohr/e siesta: 15 -118085.6511 -118085.5489 -118085.5636 0.0503 -4.3438 Dipole moment in unit cell = 0.0000 -0.0000 -3.3260 D Electric field for dipole correction = -0.000000 0.000000 0.000919 Ry/Bohr/e siesta: 16 -118085.6517 -118085.5758 -118085.5886 0.0506 -4.3750 Dipole moment in unit cell = 0.0000 -0.0000 -3.3354 D Electric field for dipole correction = -0.000000 0.000000 0.000922 Ry/Bohr/e siesta: 17 -118085.6538 -118085.5976 -118085.6095 0.0561 -4.3846 Dipole moment in unit cell = 0.0000 -0.0000 -3.3200 D Electric field for dipole correction = -0.000000 0.000000 0.000918 Ry/Bohr/e siesta: 18 -118085.6525 -118085.5775 -118085.5885 0.0522 -4.3766 Dipole moment in unit cell = 0.0000 -0.0000 -3.3669 D Electric field for dipole correction = -0.000000 0.000000 0.000931 Ry/Bohr/e siesta: 19 -118085.6538 -118085.5825 -118085.5941 0.0482 -4.3706 Dipole moment in unit cell = 0.0000 -0.0000 -3.3974 D Electric field for dipole correction = -0.000000 0.000000 0.000939 Ry/Bohr/e siesta: 20 -118085.6576 -118085.5840 -118085.5946 0.0570 -4.3691 Dipole moment in unit cell = 0.0000 -0.0000 -3.3269 D Electric field for dipole correction = -0.000000 0.000000 0.000920 Ry/Bohr/e siesta: 21 -118085.6434 -118085.6462 -118085.6552 0.0167 -4.3684 Dipole moment in unit cell = 0.0000 -0.0000 -3.2870 D Electric field for dipole correction = -0.000000 0.000000 0.000909 Ry/Bohr/e siesta: 22 -118085.6393 -118085.6686 -118085.6853 0.0069 -4.3717 Dipole moment in unit cell = 0.0000 -0.0000 -3.3354 D Electric field for dipole correction = -0.000000 0.000000 0.000922 Ry/Bohr/e siesta: 23 -118085.6426 -118085.6317 -118085.6522 0.0163 -4.3682 Dipole moment in unit cell = 0.0000 -0.0000 -3.2859 D Electric field for dipole correction = -0.000000 0.000000 0.000908 Ry/Bohr/e siesta: 24 -118085.6439 -118085.6498 -118085.6669 0.0237 -4.3749 Dipole moment in unit cell = 0.0000 -0.0000 -3.2913 D Electric field for dipole correction = -0.000000 0.000000 0.000910 Ry/Bohr/e siesta: 25 -118085.6439 -118085.6479 -118085.6640 0.0236 -4.3745 Dipole moment in unit cell = 0.0000 -0.0000 -3.2629 D Electric field for dipole correction = -0.000000 0.000000 0.000902 Ry/Bohr/e siesta: 26 -118085.6416 -118085.6525 -118085.6687 0.0128 -4.3767 Dipole moment in unit cell = 0.0000 -0.0000 -3.2725 D Electric field for dipole correction = -0.000000 0.000000 0.000905 Ry/Bohr/e siesta: 27 -118085.6426 -118085.6479 -118085.6659 0.0176 -4.3765 Dipole moment in unit cell = 0.0000 -0.0000 -3.2858 D Electric field for dipole correction = -0.000000 0.000000 0.000908 Ry/Bohr/e siesta: 28 -118085.6412 -118085.6512 -118085.6683 0.0113 -4.3747 Dipole moment in unit cell = 0.0000 -0.0000 -3.2918 D Electric field for dipole correction = -0.000000 0.000000 0.000910 Ry/Bohr/e siesta: 29 -118085.6414 -118085.6480 -118085.6664 0.0129 -4.3737 Dipole moment in unit cell = 0.0000 -0.0000 -3.2990 D Electric field for dipole correction = -0.000000 0.000000 0.000912 Ry/Bohr/e siesta: 30 -118085.6417 -118085.6482 -118085.6662 0.0144 -4.3729 Dipole moment in unit cell = 0.0000 -0.0000 -3.2633 D Electric field for dipole correction = -0.000000 0.000000 0.000902 Ry/Bohr/e siesta: 31 -118085.6390 -118085.6635 -118085.6813 0.0028 -4.3753 Dipole moment in unit cell = 0.0000 -0.0000 -3.2693 D Electric field for dipole correction = -0.000000 0.000000 0.000904 Ry/Bohr/e siesta: 32 -118085.6395 -118085.6602 -118085.6807 0.0029 -4.3740 Dipole moment in unit cell = 0.0000 -0.0000 -3.2666 D Electric field for dipole correction = -0.000000 0.000000 0.000903 Ry/Bohr/e siesta: 33 -118085.6391 -118085.6593 -118085.6792 0.0022 -4.3728 Dipole moment in unit cell = 0.0000 -0.0000 -3.2701 D Electric field for dipole correction = -0.000000 0.000000 0.000904 Ry/Bohr/e siesta: 34 -118085.6392 -118085.6575 -118085.6778 0.0027 -4.3728 Dipole moment in unit cell = 0.0000 -0.0000 -3.2699 D Electric field for dipole correction = -0.000000 0.000000 0.000904 Ry/Bohr/e siesta: 35 -118085.6391 -118085.6569 -118085.6770 0.0023 -4.3734 Dipole moment in unit cell = 0.0000 -0.0000 -3.2678 D Electric field for dipole correction = -0.000000 0.000000 0.000903 Ry/Bohr/e siesta: 36 -118085.6391 -118085.6461 -118085.6664 0.0013 -4.3749 Dipole moment in unit cell = 0.0000 -0.0000 -3.2670 D Electric field for dipole correction = -0.000000 0.000000 0.000903 Ry/Bohr/e siesta: 37 -118085.6390 -118085.6467 -118085.6670 0.0014 -4.3749 Dipole moment in unit cell = 0.0000 -0.0000 -3.2760 D Electric field for dipole correction = -0.000000 0.000000 0.000905 Ry/Bohr/e siesta: 38 -118085.6392 -118085.6419 -118085.6623 0.0005 -4.3749 Dipole moment in unit cell = 0.0000 -0.0000 -3.2727 D Electric field for dipole correction = -0.000000 0.000000 0.000905 Ry/Bohr/e siesta: 39 -118085.6390 -118085.6419 -118085.6620 0.0008 -4.3754 Dipole moment in unit cell = 0.0000 -0.0000 -3.2709 D Electric field for dipole correction = -0.000000 0.000000 0.000904 Ry/Bohr/e siesta: 40 -118085.6391 -118085.6411 -118085.6613 0.0004 -4.3759 Dipole moment in unit cell = 0.0000 -0.0000 -3.2702 D Electric field for dipole correction = -0.000000 0.000000 0.000904 Ry/Bohr/e siesta: E_KS(eV) = -118085.6414 siesta: Atomic forces (eV/Ang): 1 0.828077 -0.866138 0.166317 2 0.329903 -0.343461 0.269114 3 -0.240180 0.633141 0.791171 4 -0.319719 0.118016 0.520551 5 0.288405 0.597466 0.815513 6 0.321464 0.127548 0.466416 7 0.015510 -0.657008 0.724678 8 0.024972 -2.897633 1.418483 9 -1.092958 -1.023203 0.034675 10 -0.343069 -0.401119 0.269937 11 0.000556 0.239427 0.726183 12 -0.031758 1.506502 0.186146 13 0.570470 -0.388347 3.279239 14 -0.141772 0.104407 0.312647 15 -0.575859 -0.530694 3.402638 16 0.178844 0.246320 0.318951 17 0.011312 0.421543 0.743406 18 -0.031919 -0.193794 0.248527 19 1.295496 -0.129453 0.600891 20 -0.125380 0.067411 0.360098 21 -1.294256 -0.123144 0.599327 22 0.266391 0.082202 0.354498 23 0.029064 3.381300 2.047296 24 -0.103715 -0.914268 0.689855 25 0.119438 -0.243525 -1.855193 26 0.089535 0.090561 -0.160445 27 -0.116626 -0.259043 -1.983872 28 -0.093274 0.123511 -0.151056 29 -0.022019 0.049005 -0.862481 30 0.004168 0.038361 -0.026059 31 0.072508 0.172881 -0.030394 32 -0.026111 -0.369958 -0.655986 33 0.022684 0.209418 -0.060653 34 -0.016787 -0.308191 -0.683387 35 -0.002575 0.641996 -2.572485 36 -0.002585 -0.319251 -0.077354 37 -0.022809 0.168511 -0.069820 38 0.006004 -0.551901 -0.300001 39 0.342755 0.309375 -0.353184 40 0.035754 -0.233460 0.015520 41 -0.317012 0.405691 -0.317708 42 -0.036776 -0.241477 0.021541 43 -0.152658 0.054541 -0.314594 44 -0.072516 0.079446 -0.082576 45 -0.119915 0.167310 -0.297395 46 -0.001353 0.040137 -0.001342 47 0.134639 0.031276 -0.296911 48 0.143550 0.007787 -0.062876 49 0.000345 -0.186275 0.576660 50 0.000409 0.138432 0.247229 51 -0.044231 -0.071365 0.314514 52 0.061829 0.052511 0.331813 53 0.043805 -0.074124 0.301593 54 -0.061143 0.047222 0.328509 55 0.050355 0.168713 0.708828 56 -0.026987 -0.138656 0.425882 57 -0.057366 0.168604 0.635651 58 0.025153 -0.149308 0.359551 59 -0.000846 0.102780 0.509552 60 -0.001450 -0.095715 0.114944 61 -0.012096 -0.139839 -0.110454 62 -0.008875 0.192208 -0.054891 63 -0.040166 -0.114220 -0.058931 64 0.080819 0.144543 -0.111284 65 0.062238 -0.118696 -0.050281 66 -0.065451 0.142041 -0.103335 67 -0.003589 -0.123816 -0.265029 68 -0.001896 0.092121 -0.156799 69 0.011737 -0.073926 -0.345070 70 0.002931 0.007289 -0.061926 71 -0.004861 -0.071978 -0.350620 72 0.001866 0.009979 -0.064321 73 0.001440 0.046234 0.034903 74 -0.000474 -0.041160 0.031828 75 0.010659 0.040992 0.030009 76 -0.007168 -0.030785 0.047403 77 -0.007633 0.040775 0.025972 78 0.012446 -0.032525 0.038355 79 0.000319 0.016139 0.117634 80 0.000441 -0.015629 0.033820 81 -0.001251 0.007471 0.121135 82 0.000980 -0.002719 0.023832 83 0.003618 0.007410 0.126849 84 0.000088 -0.004775 0.030791 85 0.002639 0.007119 0.038323 86 -0.001747 0.062220 0.068287 87 -0.001985 0.013434 0.057275 88 -0.003649 0.060405 0.054274 89 -0.002802 0.005400 0.045265 90 0.002427 0.061646 0.074701 91 0.003189 0.005711 -0.155725 92 -0.003724 -0.037548 -0.120770 93 0.000546 0.008910 -0.162519 94 0.001020 -0.042726 -0.120947 95 -0.004660 0.003172 -0.163916 96 0.002172 -0.032369 -0.117782 97 0.000229 0.030362 0.173515 98 0.001040 0.013910 0.165276 99 -0.000562 0.031544 0.174274 100 0.000692 0.014247 0.165408 101 0.000879 0.030352 0.174014 102 -0.000074 0.013634 0.165921 103 0.002125 -0.025321 0.037222 104 0.002132 -0.014288 0.019552 105 -0.000772 -0.024748 0.035767 106 -0.001318 -0.014219 0.017406 107 -0.000925 -0.023661 0.036965 108 0.000351 -0.013476 0.021073 109 0.000057 -0.175864 -0.173977 110 0.000030 -0.158848 -0.174268 111 -0.000099 -0.174868 -0.174284 112 -0.000077 -0.158201 -0.173831 113 -0.001027 -0.174155 -0.175525 114 -0.000882 -0.159107 -0.173706 115 -0.000498 0.064995 -0.210059 116 -0.001115 0.071686 -0.202087 117 -0.000294 0.064636 -0.208848 118 -0.000775 0.069946 -0.203019 119 0.000488 0.062531 -0.210333 120 0.000025 0.071117 -0.202077 121 -0.000190 0.068146 -0.340825 122 -0.000151 0.064892 -0.339923 123 0.000031 0.069109 -0.335370 124 0.000256 0.065805 -0.336544 125 0.000030 0.067566 -0.348744 126 0.000093 0.063604 -0.351262 127 -0.000058 -0.029962 -0.204804 128 0.000051 -0.030247 -0.207528 129 0.000040 -0.030782 -0.209782 130 -0.000043 -0.030716 -0.209688 131 0.000033 -0.028835 -0.196501 132 -0.000074 -0.028623 -0.195924 133 0.276328 -0.156372 -1.807857 134 -0.049671 0.092961 -5.423678 ---------------------------------------- Tot 0.073624 -1.245898 -0.155430 ---------------------------------------- Max 5.423678 Res 0.554870 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 5.423678 constrained Stress-tensor-Voigt (kbar): -19.68 -20.44 -13.05 -0.03 0.36 -0.05 (Free)E + p*V (eV/cell) -118027.0188 Target enthalpy (eV/cell) -118085.6614 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 2.004 0.566 0.033 0.236 0.229 0.238 0.088 0.057 0.085 0.120 0.079 0.080 0.076 0.116 134 2.322 1.010 0.013 0.247 0.285 0.253 0.064 0.036 0.073 0.079 0.053 0.065 0.057 0.087 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.765 1.819 -0.026 1.781 1.683 1.781 -0.105 -0.084 -0.111 0.006 0.005 0.004 0.006 0.006 2 6.795 1.840 -0.031 1.657 1.929 1.677 -0.077 -0.148 -0.081 0.006 0.006 0.004 0.006 0.007 3 6.658 1.833 -0.013 1.721 1.591 1.743 -0.085 -0.065 -0.087 0.005 0.004 0.003 0.005 0.005 4 6.800 1.845 -0.033 1.683 1.913 1.661 -0.085 -0.145 -0.072 0.007 0.007 0.005 0.007 0.006 5 6.658 1.834 -0.014 1.719 1.594 1.740 -0.085 -0.066 -0.086 0.005 0.004 0.003 0.005 0.005 6 6.798 1.845 -0.032 1.683 1.913 1.659 -0.085 -0.145 -0.072 0.007 0.007 0.005 0.007 0.006 7 6.655 1.846 -0.019 1.729 1.638 1.680 -0.085 -0.073 -0.081 0.005 0.005 0.003 0.003 0.004 8 6.801 1.845 -0.032 1.656 1.886 1.705 -0.065 -0.139 -0.089 0.007 0.007 0.006 0.007 0.008 9 6.773 1.819 -0.027 1.784 1.684 1.790 -0.106 -0.085 -0.114 0.006 0.005 0.005 0.006 0.007 10 6.794 1.841 -0.031 1.656 1.927 1.677 -0.076 -0.148 -0.081 0.006 0.006 0.004 0.006 0.007 11 6.809 1.851 -0.037 1.682 1.904 1.673 -0.075 -0.143 -0.081 0.006 0.007 0.006 0.007 0.007 12 6.772 1.828 -0.029 1.817 1.665 1.759 -0.123 -0.079 -0.095 0.007 0.008 0.004 0.003 0.006 25 6.832 1.860 -0.048 1.802 1.715 1.778 -0.113 -0.091 -0.109 0.007 0.008 0.007 0.008 0.007 26 6.818 1.857 -0.043 1.746 1.789 1.749 -0.101 -0.113 -0.101 0.006 0.008 0.006 0.008 0.007 27 6.834 1.860 -0.048 1.803 1.714 1.780 -0.113 -0.090 -0.109 0.007 0.008 0.007 0.008 0.007 28 6.818 1.857 -0.043 1.746 1.789 1.750 -0.101 -0.113 -0.101 0.006 0.008 0.006 0.008 0.007 29 6.832 1.858 -0.047 1.798 1.738 1.765 -0.112 -0.098 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.802 1.857 -0.041 1.746 1.750 1.766 -0.100 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.819 1.858 -0.044 1.772 1.767 1.747 -0.106 -0.109 -0.100 0.007 0.008 0.006 0.008 0.006 32 6.826 1.859 -0.046 1.773 1.738 1.784 -0.107 -0.100 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.818 1.858 -0.044 1.771 1.766 1.748 -0.106 -0.109 -0.100 0.007 0.008 0.006 0.008 0.006 34 6.826 1.859 -0.046 1.773 1.736 1.785 -0.107 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.856 1.862 -0.052 1.799 1.747 1.786 -0.116 -0.098 -0.111 0.007 0.010 0.007 0.009 0.007 36 6.816 1.859 -0.044 1.752 1.769 1.761 -0.102 -0.110 -0.104 0.006 0.008 0.006 0.008 0.007 49 6.824 1.854 -0.042 1.778 1.745 1.769 -0.107 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.825 1.854 -0.042 1.765 1.760 1.769 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.830 1.854 -0.043 1.778 1.751 1.771 -0.108 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.831 1.854 -0.043 1.778 1.752 1.772 -0.108 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.820 1.855 -0.042 1.765 1.752 1.770 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.822 1.855 -0.042 1.763 1.765 1.761 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.765 1.751 1.771 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.822 1.855 -0.042 1.764 1.763 1.762 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.823 1.855 -0.042 1.764 1.760 1.767 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.044 1.771 1.760 1.771 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 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 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.764 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 6.818 1.855 -0.041 1.768 1.745 1.771 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 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 83 6.819 1.855 -0.041 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 1.769 -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 6.856 1.867 -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 11.196 0.382 0.232 1.978 1.979 1.957 1.975 1.977 0.006 0.008 0.009 0.009 0.006 0.228 0.229 0.220 14 11.163 0.325 0.240 1.966 1.980 1.972 1.980 1.966 0.007 0.005 0.008 0.005 0.007 0.233 0.234 0.235 15 11.197 0.381 0.234 1.978 1.979 1.956 1.975 1.977 0.006 0.008 0.009 0.009 0.006 0.228 0.229 0.220 16 11.163 0.325 0.240 1.966 1.980 1.972 1.980 1.967 0.007 0.005 0.008 0.005 0.007 0.232 0.233 0.235 17 11.153 0.272 0.305 1.982 1.973 1.964 1.981 1.966 0.005 0.008 0.007 0.005 0.003 0.232 0.231 0.219 18 11.191 0.379 0.223 1.966 1.984 1.973 1.979 1.971 0.007 0.004 0.008 0.007 0.007 0.198 0.236 0.250 19 11.197 0.372 0.231 1.969 1.978 1.975 1.981 1.970 0.006 0.006 0.008 0.005 0.006 0.241 0.236 0.213 20 11.146 0.282 0.296 1.970 1.979 1.965 1.974 1.978 0.004 0.006 0.007 0.007 0.005 0.216 0.229 0.229 21 11.196 0.372 0.231 1.969 1.978 1.975 1.981 1.970 0.006 0.006 0.008 0.005 0.006 0.241 0.236 0.213 22 11.146 0.279 0.299 1.969 1.979 1.965 1.974 1.978 0.004 0.006 0.008 0.007 0.005 0.216 0.229 0.230 23 11.128 0.266 0.312 1.980 1.961 1.951 1.979 1.962 0.007 0.009 0.009 0.007 0.006 0.242 0.224 0.216 24 11.208 0.385 0.226 1.970 1.983 1.975 1.977 1.966 0.006 0.004 0.008 0.007 0.007 0.208 0.235 0.251 37 11.184 0.361 0.223 1.978 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.232 0.231 0.223 38 11.181 0.341 0.236 1.975 1.980 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.222 0.230 0.239 39 11.175 0.331 0.241 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.234 0.227 40 11.193 0.375 0.215 1.975 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.226 0.234 41 11.175 0.332 0.240 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.233 0.228 42 11.193 0.375 0.214 1.975 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.226 0.235 43 11.183 0.360 0.224 1.976 1.980 1.975 1.979 1.977 0.005 0.005 0.007 0.006 0.006 0.221 0.228 0.235 44 11.186 0.362 0.223 1.977 1.979 1.976 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.226 45 11.190 0.361 0.224 1.976 1.980 1.975 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.224 0.230 0.237 46 11.175 0.338 0.234 1.977 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.229 0.227 47 11.180 0.356 0.226 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.006 0.006 0.221 0.228 0.235 48 11.186 0.360 0.224 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.228 0.226 61 11.169 0.326 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.230 62 11.170 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.235 63 11.169 0.326 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.230 64 11.167 0.322 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.234 65 11.169 0.327 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.230 66 11.168 0.323 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.234 67 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.227 68 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.230 69 11.175 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 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 0.229 71 11.175 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.228 72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 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 0.231 91 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 0.227 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 0.227 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 0.228 0.229 0.227 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 0.227 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 0.228 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 0.227 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 0.201 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 = 1128.000 * Maximum dynamic memory allocated = 296 MB siesta: ============================== Begin CG move = 7 ============================== outcoor: Atomic coordinates (fractional): 0.45938669 0.43074602 0.38247607 2 1 O 0.48360584 0.91848156 0.37495736 2 2 O 0.96601433 0.17873488 0.38146394 2 3 O 0.98671644 0.66873633 0.37571297 2 4 O 0.66919927 0.17889494 0.38137859 2 5 O 0.64868779 0.66874003 0.37563923 2 6 O 0.81785677 0.40510100 0.38100439 2 7 O 0.81766018 0.92245799 0.37504595 2 8 O 0.17604671 0.43099204 0.38258413 2 9 O 0.15175957 0.91853963 0.37507069 2 10 O 0.31772123 0.16867538 0.37668371 2 11 O 0.31767313 0.64097913 0.38339399 2 12 O 0.63518317 0.34617303 0.36331873 3 13 Zn 0.65161598 0.83622982 0.36555028 3 14 Zn 1.00026871 0.34720085 0.36317797 3 15 Zn 0.98369393 0.83578333 0.36557397 3 16 Zn 0.31776216 0.32225141 0.36219044 3 17 Zn 0.31771993 0.83546616 0.36718814 3 18 Zn 0.47271268 0.08100037 0.36500790 3 19 Zn 0.49242762 0.59116271 0.36224820 3 20 Zn 0.16288812 0.08085806 0.36501524 3 21 Zn 0.14227858 0.59122677 0.36219537 3 22 Zn 0.81740740 0.06761776 0.36087621 3 23 Zn 0.81792661 0.59777967 0.36511910 3 24 Zn 0.64945433 0.33111278 0.32477300 2 25 O 0.65083603 0.82922766 0.32234251 2 26 O 0.98595013 0.33120264 0.32481502 2 27 O 0.98459841 0.82920570 0.32239922 2 28 O 0.31772021 0.33050001 0.32253776 2 29 O 0.31763723 0.82557368 0.32390293 2 30 O 0.48545926 0.08221454 0.32252154 2 31 O 0.48261129 0.58006950 0.32219328 2 32 O 0.14973430 0.08202651 0.32258077 2 33 O 0.15302542 0.57981604 0.32223567 2 34 O 0.81769443 0.08239583 0.32273295 2 35 O 0.81767100 0.57897110 0.32267400 2 36 O 0.81775204 0.41251160 0.30920908 3 37 Zn 0.81769357 0.91303796 0.30940235 3 38 Zn 0.14953897 0.41196688 0.30872184 3 39 Zn 0.15174643 0.91254058 0.30959818 3 40 Zn 0.48579709 0.41168975 0.30870722 3 41 Zn 0.48363266 0.91255189 0.30960305 3 42 Zn 0.65098789 0.16301500 0.30853793 3 43 Zn 0.65222997 0.66357139 0.30851978 3 44 Zn 0.31805217 0.16113345 0.30838963 3 45 Zn 0.31773448 0.66439512 0.30737129 3 46 Zn 0.98452483 0.16312107 0.30862394 3 47 Zn 0.98276899 0.66388978 0.30859989 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 0.31656767 0.50044830 0.40161093 1 133 Al 0.81881683 0.24487754 0.40648149 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 1.8320 D Electric field for dipole correction = 0.000000 -0.000000 -0.000506 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2409 -118084.9560 -118084.9761 0.9371 -4.2381 Dipole moment in unit cell = 0.0000 -0.0000 -219.6204 D Electric field for dipole correction = -0.000000 0.000000 0.060703 Ry/Bohr/e siesta: 2 -129006.7106 -117910.1533 -117910.2102 82.5793 -2.0078 Dipole moment in unit cell = 0.0000 -0.0000 -0.3895 D Electric field for dipole correction = -0.000000 0.000000 0.000108 Ry/Bohr/e siesta: 3 -118087.8893 -118084.9887 -118085.2953 0.9157 -4.3406 Dipole moment in unit cell = 0.0000 -0.0000 -0.9676 D Electric field for dipole correction = -0.000000 0.000000 0.000267 Ry/Bohr/e siesta: 4 -118087.3744 -118085.0006 -118085.0897 0.8995 -4.3627 Dipole moment in unit cell = 0.0000 -0.0000 -1.2076 D Electric field for dipole correction = -0.000000 0.000000 0.000334 Ry/Bohr/e siesta: 5 -118086.9332 -118085.0130 -118085.0954 0.8574 -4.4132 Dipole moment in unit cell = 0.0000 -0.0000 -2.6293 D Electric field for dipole correction = -0.000000 0.000000 0.000727 Ry/Bohr/e siesta: 6 -118085.8798 -118085.0324 -118085.1235 0.2736 -4.4757 Dipole moment in unit cell = 0.0000 -0.0000 -2.3559 D Electric field for dipole correction = -0.000000 0.000000 0.000651 Ry/Bohr/e siesta: 7 -118085.9275 -118085.0422 -118085.0990 0.4572 -4.4783 Dipole moment in unit cell = 0.0000 -0.0000 -2.6443 D Electric field for dipole correction = -0.000000 0.000000 0.000731 Ry/Bohr/e siesta: 8 -118085.8831 -118085.0310 -118085.1042 0.3114 -4.4741 Dipole moment in unit cell = 0.0000 -0.0000 -2.6891 D Electric field for dipole correction = -0.000000 0.000000 0.000743 Ry/Bohr/e siesta: 9 -118085.8838 -118085.0280 -118085.0888 0.3186 -4.4726 Dipole moment in unit cell = 0.0000 -0.0000 -2.9422 D Electric field for dipole correction = -0.000000 0.000000 0.000813 Ry/Bohr/e siesta: 10 -118085.8883 -118085.0052 -118085.0666 0.2762 -4.4697 Dipole moment in unit cell = 0.0000 -0.0000 -2.6241 D Electric field for dipole correction = -0.000000 0.000000 0.000725 Ry/Bohr/e siesta: 11 -118085.8709 -118085.0644 -118085.1210 0.2868 -4.4558 Dipole moment in unit cell = 0.0000 -0.0000 -2.6570 D Electric field for dipole correction = -0.000000 0.000000 0.000734 Ry/Bohr/e siesta: 12 -118085.8685 -118085.0663 -118085.1267 0.2844 -4.4541 Dipole moment in unit cell = 0.0000 -0.0000 -2.4617 D Electric field for dipole correction = -0.000000 0.000000 0.000680 Ry/Bohr/e siesta: 13 -118085.8483 -118085.1711 -118085.2313 0.2442 -4.4640 Dipole moment in unit cell = 0.0000 -0.0000 -2.2418 D Electric field for dipole correction = -0.000000 0.000000 0.000620 Ry/Bohr/e siesta: 14 -118085.8413 -118085.2344 -118085.2960 0.2584 -4.4957 Dipole moment in unit cell = 0.0000 -0.0000 -2.5857 D Electric field for dipole correction = -0.000000 0.000000 0.000715 Ry/Bohr/e siesta: 15 -118085.8342 -118085.1852 -118085.2541 0.1903 -4.4690 Dipole moment in unit cell = 0.0000 -0.0000 -2.5770 D Electric field for dipole correction = -0.000000 0.000000 0.000712 Ry/Bohr/e siesta: 16 -118085.8011 -118085.3384 -118085.3823 0.1499 -4.4952 Dipole moment in unit cell = 0.0000 -0.0000 -2.4389 D Electric field for dipole correction = -0.000000 0.000000 0.000674 Ry/Bohr/e siesta: 17 -118085.7903 -118085.3815 -118085.4155 0.1903 -4.4960 Dipole moment in unit cell = 0.0000 -0.0000 -2.2959 D Electric field for dipole correction = -0.000000 0.000000 0.000635 Ry/Bohr/e siesta: 18 -118085.7987 -118085.4164 -118085.4648 0.2620 -4.5099 Dipole moment in unit cell = 0.0000 -0.0000 -2.6143 D Electric field for dipole correction = -0.000000 0.000000 0.000723 Ry/Bohr/e siesta: 19 -118085.7813 -118085.4159 -118085.4773 0.0906 -4.5072 Dipole moment in unit cell = 0.0000 -0.0000 -2.7075 D Electric field for dipole correction = -0.000000 0.000000 0.000748 Ry/Bohr/e siesta: 20 -118085.7792 -118085.4521 -118085.4865 0.0958 -4.4702 Dipole moment in unit cell = 0.0000 -0.0000 -3.0133 D Electric field for dipole correction = -0.000000 0.000000 0.000833 Ry/Bohr/e siesta: 21 -118085.7718 -118085.4684 -118085.5110 0.0391 -4.4630 Dipole moment in unit cell = 0.0000 -0.0000 -3.2451 D Electric field for dipole correction = -0.000000 0.000000 0.000897 Ry/Bohr/e siesta: 22 -118085.7736 -118085.5834 -118085.6140 0.0162 -4.4300 Dipole moment in unit cell = 0.0000 -0.0000 -3.0328 D Electric field for dipole correction = -0.000000 0.000000 0.000838 Ry/Bohr/e siesta: 23 -118085.7737 -118085.6405 -118085.6681 0.0219 -4.4438 Dipole moment in unit cell = 0.0000 -0.0000 -2.8786 D Electric field for dipole correction = -0.000000 0.000000 0.000796 Ry/Bohr/e siesta: 24 -118085.7727 -118085.6595 -118085.6905 0.0261 -4.4643 Dipole moment in unit cell = 0.0000 -0.0000 -2.8980 D Electric field for dipole correction = -0.000000 0.000000 0.000801 Ry/Bohr/e siesta: 25 -118085.7709 -118085.6628 -118085.6959 0.0174 -4.4705 Dipole moment in unit cell = 0.0000 -0.0000 -2.7548 D Electric field for dipole correction = -0.000000 0.000000 0.000761 Ry/Bohr/e siesta: 26 -118085.7664 -118085.7148 -118085.7470 0.0196 -4.4886 Dipole moment in unit cell = 0.0000 -0.0000 -2.8769 D Electric field for dipole correction = -0.000000 0.000000 0.000795 Ry/Bohr/e siesta: 27 -118085.7656 -118085.7033 -118085.7398 0.0158 -4.4747 Dipole moment in unit cell = 0.0000 -0.0000 -2.8597 D Electric field for dipole correction = -0.000000 0.000000 0.000790 Ry/Bohr/e siesta: 28 -118085.7648 -118085.7244 -118085.7589 0.0147 -4.4784 Dipole moment in unit cell = 0.0000 -0.0000 -2.9690 D Electric field for dipole correction = -0.000000 0.000000 0.000821 Ry/Bohr/e siesta: 29 -118085.7637 -118085.7153 -118085.7508 0.0076 -4.4697 Dipole moment in unit cell = 0.0000 -0.0000 -3.0154 D Electric field for dipole correction = -0.000000 0.000000 0.000833 Ry/Bohr/e siesta: 30 -118085.7631 -118085.7166 -118085.7508 0.0062 -4.4669 Dipole moment in unit cell = 0.0000 -0.0000 -3.0775 D Electric field for dipole correction = -0.000000 0.000000 0.000851 Ry/Bohr/e siesta: 31 -118085.7639 -118085.7211 -118085.7551 0.0058 -4.4597 Dipole moment in unit cell = 0.0000 -0.0000 -3.0667 D Electric field for dipole correction = -0.000000 0.000000 0.000848 Ry/Bohr/e siesta: 32 -118085.7641 -118085.7500 -118085.7826 0.0060 -4.4583 Dipole moment in unit cell = 0.0000 -0.0000 -3.0232 D Electric field for dipole correction = -0.000000 0.000000 0.000836 Ry/Bohr/e siesta: 33 -118085.7654 -118085.7629 -118085.7955 0.0131 -4.4561 Dipole moment in unit cell = 0.0000 -0.0000 -3.0139 D Electric field for dipole correction = -0.000000 0.000000 0.000833 Ry/Bohr/e siesta: 34 -118085.7641 -118085.7712 -118085.8030 0.0081 -4.4618 Dipole moment in unit cell = 0.0000 -0.0000 -3.0753 D Electric field for dipole correction = -0.000000 0.000000 0.000850 Ry/Bohr/e siesta: 35 -118085.7634 -118085.7688 -118085.8018 0.0047 -4.4588 Dipole moment in unit cell = 0.0000 -0.0000 -3.1065 D Electric field for dipole correction = -0.000000 0.000000 0.000859 Ry/Bohr/e siesta: 36 -118085.7637 -118085.7657 -118085.7989 0.0027 -4.4537 Dipole moment in unit cell = 0.0000 -0.0000 -3.1223 D Electric field for dipole correction = -0.000000 0.000000 0.000863 Ry/Bohr/e siesta: 37 -118085.7637 -118085.7654 -118085.7981 0.0025 -4.4523 Dipole moment in unit cell = 0.0000 -0.0000 -3.0987 D Electric field for dipole correction = -0.000000 0.000000 0.000856 Ry/Bohr/e siesta: 38 -118085.7637 -118085.7624 -118085.7951 0.0008 -4.4582 Dipole moment in unit cell = 0.0000 -0.0000 -3.1058 D Electric field for dipole correction = -0.000000 0.000000 0.000858 Ry/Bohr/e siesta: 39 -118085.7638 -118085.7611 -118085.7937 0.0007 -4.4574 Dipole moment in unit cell = 0.0000 -0.0000 -3.1064 D Electric field for dipole correction = -0.000000 0.000000 0.000859 Ry/Bohr/e siesta: 40 -118085.7638 -118085.7606 -118085.7931 0.0006 -4.4573 Dipole moment in unit cell = 0.0000 -0.0000 -3.1038 D Electric field for dipole correction = -0.000000 0.000000 0.000858 Ry/Bohr/e siesta: 41 -118085.7637 -118085.7597 -118085.7922 0.0006 -4.4573 Dipole moment in unit cell = 0.0000 -0.0000 -3.1041 D Electric field for dipole correction = -0.000000 0.000000 0.000858 Ry/Bohr/e siesta: 42 -118085.7637 -118085.7599 -118085.7925 0.0005 -4.4573 Dipole moment in unit cell = 0.0000 -0.0000 -3.1035 D Electric field for dipole correction = -0.000000 0.000000 0.000858 Ry/Bohr/e siesta: 43 -118085.7637 -118085.7618 -118085.7944 0.0004 -4.4575 Dipole moment in unit cell = 0.0000 -0.0000 -3.1045 D Electric field for dipole correction = -0.000000 0.000000 0.000858 Ry/Bohr/e siesta: E_KS(eV) = -118085.7618 siesta: Atomic forces (eV/Ang): 1 0.178998 -0.350340 0.668626 2 0.290478 -0.335479 0.271052 3 -0.518775 0.727594 0.941905 4 -0.244985 0.091986 0.482015 5 0.553321 0.672038 0.950813 6 0.249178 0.103230 0.438608 7 0.010626 -0.774375 0.841318 8 0.021633 -2.546905 1.188465 9 -0.344226 -0.444875 0.583437 10 -0.302113 -0.384793 0.273776 11 0.000645 0.240287 0.661982 12 -0.035514 0.544190 0.712348 13 0.560951 -0.225044 2.425724 14 -0.116371 0.078145 0.247695 15 -0.569214 -0.383201 2.583006 16 0.143145 0.202076 0.250405 17 0.002670 0.259471 0.509935 18 -0.027758 -0.146259 0.201111 19 1.166717 -0.112346 0.540110 20 0.033994 0.054076 0.182764 21 -1.181511 -0.108195 0.530284 22 0.067736 0.051723 0.176626 23 0.019106 3.178795 1.644385 24 -0.082808 -0.792313 0.607812 25 0.056236 -0.171260 -1.356497 26 0.074637 0.076768 -0.115270 27 -0.050070 -0.178686 -1.448468 28 -0.078384 0.105866 -0.107735 29 -0.019401 0.047165 -0.670164 30 0.003794 0.010936 0.035039 31 0.077745 0.150819 0.012929 32 -0.027876 -0.315405 -0.489623 33 0.003018 0.183000 -0.011842 34 -0.010690 -0.260778 -0.513802 35 -0.002211 0.474436 -1.999291 36 -0.002590 -0.289848 -0.026775 37 -0.019317 0.152313 -0.095689 38 0.006404 -0.468885 -0.278453 39 0.301050 0.258849 -0.339114 40 0.022048 -0.193640 -0.011424 41 -0.278193 0.338411 -0.308176 42 -0.024220 -0.200696 -0.005985 43 -0.135099 0.040623 -0.295715 44 -0.055175 0.071658 -0.089109 45 -0.099112 0.147150 -0.269992 46 -0.000148 0.031000 -0.052808 47 0.122232 0.014115 -0.271449 48 0.121121 0.006163 -0.082471 49 0.000160 -0.165954 0.562097 50 0.000131 0.116904 0.254500 51 -0.039359 -0.058559 0.309320 52 0.061172 0.038383 0.342060 53 0.039208 -0.061344 0.298196 54 -0.060212 0.032747 0.339285 55 0.043188 0.152865 0.689093 56 -0.027453 -0.121859 0.436784 57 -0.049914 0.152159 0.618043 58 0.025316 -0.132671 0.371093 59 -0.000920 0.090127 0.495843 60 -0.001288 -0.081531 0.138929 61 -0.011928 -0.114208 -0.090580 62 -0.008546 0.166455 -0.044934 63 -0.032048 -0.092168 -0.047232 64 0.078651 0.124133 -0.103536 65 0.053784 -0.096538 -0.039005 66 -0.063555 0.121763 -0.095538 67 -0.003397 -0.116879 -0.246408 68 -0.001797 0.086102 -0.159559 69 0.007480 -0.073504 -0.318311 70 0.002153 0.004465 -0.066687 71 -0.000738 -0.071363 -0.324100 72 0.002518 0.007686 -0.069598 73 0.001436 0.039222 0.027473 74 -0.000541 -0.033611 0.027957 75 0.009379 0.034590 0.024110 76 -0.006953 -0.024435 0.043820 77 -0.006312 0.034333 0.019949 78 0.012322 -0.026205 0.034734 79 0.000361 0.015835 0.106701 80 0.000456 -0.015741 0.036457 81 -0.000540 0.008153 0.107708 82 0.001196 -0.003233 0.026638 83 0.002902 0.008143 0.113462 84 -0.000132 -0.005326 0.033630 85 0.002143 0.010930 0.044403 86 -0.001837 0.058199 0.068585 87 -0.002012 0.016708 0.061409 88 -0.003677 0.056568 0.055105 89 -0.002276 0.009207 0.051340 90 0.002540 0.057625 0.074892 91 0.002381 0.001210 -0.150087 92 -0.003628 -0.032920 -0.121386 93 0.000549 0.004003 -0.156116 94 0.001028 -0.037534 -0.121487 95 -0.003863 -0.001357 -0.158293 96 0.002058 -0.027781 -0.118409 97 0.000232 0.029183 0.171434 98 0.001058 0.015128 0.165233 99 -0.000443 0.030249 0.171946 100 0.000713 0.015495 0.165468 101 0.000741 0.029067 0.171697 102 -0.000102 0.014870 0.165962 103 0.002118 -0.023851 0.034661 104 0.002140 -0.015503 0.020003 105 -0.000824 -0.023360 0.033361 106 -0.001341 -0.015328 0.017964 107 -0.000821 -0.022256 0.034529 108 0.000351 -0.014565 0.021596 109 0.000147 -0.174506 -0.173305 110 -0.000026 -0.160514 -0.174178 111 -0.000193 -0.173514 -0.173605 112 -0.000016 -0.159876 -0.173741 113 -0.001025 -0.172789 -0.174749 114 -0.000886 -0.160784 -0.173651 115 -0.000529 0.065402 -0.209142 116 -0.001164 0.071534 -0.202577 117 -0.000260 0.065047 -0.207932 118 -0.000726 0.069792 -0.203512 119 0.000485 0.062984 -0.209568 120 0.000025 0.070886 -0.202524 121 -0.000232 0.067971 -0.341133 122 -0.000146 0.065113 -0.339855 123 0.000016 0.068917 -0.335700 124 0.000267 0.065992 -0.336443 125 0.000076 0.067378 -0.349047 126 0.000080 0.063810 -0.351170 127 -0.000059 -0.029919 -0.204712 128 0.000057 -0.030267 -0.207356 129 0.000040 -0.030737 -0.209685 130 -0.000043 -0.030747 -0.209509 131 0.000034 -0.028793 -0.196409 132 -0.000080 -0.028644 -0.195753 133 0.183458 -0.003015 -2.939380 134 -0.034560 -0.027896 -5.031472 ---------------------------------------- Tot 0.029870 -0.704696 0.152417 ---------------------------------------- Max 5.031472 Res 0.491798 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 5.031472 constrained Stress-tensor-Voigt (kbar): -19.03 -19.69 -11.68 -0.02 0.26 -0.04 (Free)E + p*V (eV/cell) -118030.2106 Target enthalpy (eV/cell) -118085.7944 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 2.094 0.688 0.026 0.238 0.243 0.240 0.088 0.052 0.084 0.110 0.071 0.078 0.069 0.107 134 2.378 1.092 0.010 0.242 0.301 0.250 0.056 0.037 0.065 0.074 0.051 0.065 0.055 0.080 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.746 1.821 -0.024 1.775 1.670 1.763 -0.102 -0.081 -0.104 0.006 0.005 0.005 0.006 0.007 2 6.790 1.841 -0.030 1.661 1.926 1.668 -0.077 -0.147 -0.080 0.006 0.006 0.004 0.006 0.007 3 6.661 1.837 -0.016 1.717 1.606 1.732 -0.085 -0.067 -0.086 0.005 0.004 0.003 0.005 0.006 4 6.797 1.845 -0.032 1.683 1.914 1.659 -0.085 -0.145 -0.073 0.007 0.007 0.005 0.007 0.006 5 6.662 1.839 -0.016 1.716 1.609 1.730 -0.085 -0.068 -0.086 0.005 0.004 0.003 0.005 0.006 6 6.795 1.845 -0.032 1.683 1.913 1.657 -0.085 -0.145 -0.073 0.007 0.007 0.005 0.007 0.006 7 6.664 1.850 -0.021 1.723 1.652 1.681 -0.085 -0.076 -0.081 0.006 0.005 0.003 0.004 0.004 8 6.796 1.846 -0.032 1.662 1.887 1.693 -0.067 -0.140 -0.088 0.007 0.007 0.005 0.007 0.008 9 6.752 1.821 -0.025 1.778 1.671 1.770 -0.103 -0.082 -0.106 0.006 0.005 0.005 0.006 0.007 10 6.789 1.841 -0.030 1.661 1.924 1.668 -0.077 -0.147 -0.080 0.006 0.006 0.004 0.006 0.007 11 6.809 1.850 -0.036 1.682 1.908 1.672 -0.076 -0.144 -0.081 0.007 0.007 0.005 0.007 0.007 12 6.746 1.829 -0.026 1.784 1.654 1.758 -0.111 -0.077 -0.094 0.007 0.008 0.004 0.003 0.006 25 6.828 1.860 -0.046 1.798 1.719 1.775 -0.112 -0.094 -0.107 0.007 0.008 0.007 0.008 0.007 26 6.816 1.858 -0.043 1.748 1.785 1.748 -0.101 -0.113 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.829 1.860 -0.047 1.798 1.718 1.777 -0.112 -0.093 -0.108 0.007 0.008 0.007 0.008 0.007 28 6.817 1.858 -0.043 1.748 1.785 1.749 -0.101 -0.113 -0.101 0.006 0.008 0.006 0.008 0.007 29 6.830 1.858 -0.046 1.795 1.739 1.765 -0.111 -0.099 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.801 1.857 -0.041 1.747 1.749 1.764 -0.100 -0.106 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.818 1.858 -0.044 1.770 1.766 1.748 -0.106 -0.109 -0.100 0.007 0.008 0.006 0.008 0.006 32 6.825 1.859 -0.045 1.774 1.737 1.781 -0.107 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.817 1.858 -0.044 1.770 1.766 1.748 -0.106 -0.109 -0.100 0.007 0.008 0.006 0.008 0.006 34 6.825 1.859 -0.045 1.773 1.736 1.783 -0.107 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.850 1.862 -0.051 1.795 1.748 1.782 -0.114 -0.100 -0.110 0.007 0.009 0.006 0.009 0.007 36 6.816 1.858 -0.044 1.754 1.769 1.759 -0.102 -0.110 -0.104 0.006 0.008 0.006 0.008 0.007 49 6.823 1.854 -0.042 1.776 1.746 1.768 -0.106 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.824 1.854 -0.042 1.765 1.759 1.768 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.830 1.854 -0.043 1.777 1.752 1.771 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.766 1.758 1.765 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.777 1.752 1.771 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.822 1.854 -0.042 1.766 1.758 1.765 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.820 1.855 -0.042 1.764 1.753 1.769 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.821 1.855 -0.042 1.763 1.764 1.761 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.765 1.752 1.770 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.821 1.855 -0.042 1.764 1.763 1.762 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.822 1.855 -0.042 1.763 1.760 1.766 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.044 1.771 1.759 1.771 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 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 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 77 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 6.818 1.855 -0.041 1.768 1.746 1.771 -0.105 -0.101 -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 -0.041 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 1.769 -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 6.856 1.867 -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 11.191 0.373 0.235 1.978 1.979 1.960 1.976 1.976 0.006 0.008 0.009 0.008 0.006 0.228 0.230 0.219 14 11.160 0.325 0.241 1.962 1.980 1.970 1.979 1.966 0.008 0.006 0.008 0.006 0.008 0.233 0.235 0.234 15 11.192 0.372 0.236 1.978 1.979 1.959 1.976 1.976 0.006 0.008 0.009 0.008 0.006 0.228 0.230 0.219 16 11.159 0.325 0.241 1.962 1.980 1.970 1.979 1.966 0.008 0.006 0.008 0.006 0.008 0.233 0.234 0.234 17 11.154 0.275 0.301 1.981 1.973 1.964 1.981 1.967 0.005 0.007 0.007 0.005 0.003 0.233 0.232 0.218 18 11.187 0.378 0.222 1.964 1.984 1.973 1.979 1.971 0.007 0.004 0.008 0.007 0.008 0.200 0.236 0.248 19 11.192 0.370 0.229 1.969 1.978 1.974 1.981 1.969 0.006 0.006 0.008 0.005 0.006 0.240 0.236 0.214 20 11.148 0.284 0.293 1.970 1.979 1.964 1.974 1.977 0.004 0.006 0.007 0.007 0.005 0.216 0.230 0.230 21 11.192 0.370 0.229 1.969 1.978 1.974 1.981 1.970 0.006 0.006 0.008 0.005 0.006 0.240 0.236 0.214 22 11.147 0.281 0.296 1.970 1.979 1.964 1.974 1.977 0.004 0.006 0.007 0.007 0.005 0.216 0.230 0.230 23 11.130 0.265 0.307 1.978 1.964 1.953 1.979 1.963 0.007 0.009 0.009 0.007 0.006 0.242 0.226 0.216 24 11.203 0.381 0.226 1.969 1.983 1.974 1.977 1.967 0.006 0.004 0.008 0.007 0.007 0.209 0.236 0.250 37 11.184 0.362 0.222 1.978 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.232 0.230 0.224 38 11.179 0.342 0.235 1.974 1.980 1.974 1.980 1.976 0.005 0.004 0.007 0.005 0.006 0.224 0.230 0.237 39 11.175 0.332 0.240 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.233 0.228 40 11.191 0.373 0.216 1.975 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.226 0.234 41 11.175 0.333 0.239 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.233 0.228 42 11.191 0.373 0.216 1.975 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.226 0.234 43 11.183 0.360 0.223 1.976 1.980 1.975 1.979 1.977 0.005 0.005 0.007 0.006 0.006 0.222 0.228 0.235 44 11.185 0.360 0.223 1.976 1.979 1.975 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.227 0.227 45 11.188 0.360 0.224 1.976 1.980 1.975 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.224 0.229 0.236 46 11.174 0.338 0.234 1.977 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.229 0.227 47 11.181 0.357 0.225 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.006 0.006 0.222 0.228 0.235 48 11.184 0.358 0.225 1.976 1.979 1.975 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.226 61 11.169 0.326 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.230 62 11.170 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.234 63 11.169 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.167 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 0.230 0.233 65 11.169 0.327 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.231 66 11.168 0.323 0.241 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.233 67 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.227 68 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.230 69 11.175 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 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 0.229 71 11.175 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.228 72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 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 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 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 0.228 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 0.227 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 0.228 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 0.201 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 = 1128.000 cgvc: Finished line minimization 1. Mean atomic displacement = 0.0324 * Maximum dynamic memory allocated = 302 MB siesta: ============================== Begin CG move = 8 ============================== outcoor: Atomic coordinates (fractional): 0.45674239 0.43185979 0.38329569 2 1 O 0.48395435 0.91811335 0.37507670 2 2 O 0.96252416 0.18077829 0.38253437 2 3 O 0.98674907 0.66860679 0.37587508 2 4 O 0.67270414 0.18090492 0.38243474 2 5 O 0.64873784 0.66862322 0.37579698 2 6 O 0.81791023 0.40182848 0.38192633 2 7 O 0.81769116 0.92028591 0.37538716 2 8 O 0.17857312 0.43207510 0.38340285 2 9 O 0.15140615 0.91812895 0.37519194 2 10 O 0.31772466 0.16919322 0.37692431 2 11 O 0.31765881 0.63830166 0.38422441 2 12 O 0.63352712 0.34721427 0.36316132 3 13 Zn 0.65155581 0.83619322 0.36557364 3 14 Zn 1.00195861 0.34827021 0.36303506 3 15 Zn 0.98377134 0.83577913 0.36559496 3 16 Zn 0.31777625 0.32136429 0.36202943 3 17 Zn 0.31770697 0.83622823 0.36715250 3 18 Zn 0.47212501 0.08003218 0.36500403 3 19 Zn 0.49345416 0.59176993 0.36205936 3 20 Zn 0.16348001 0.07988014 0.36500834 3 21 Zn 0.14130102 0.59182655 0.36198990 3 22 Zn 0.81739648 0.06744349 0.36048617 3 23 Zn 0.81790211 0.59856651 0.36514082 3 24 Zn 0.64939483 0.33107014 0.32461561 2 25 O 0.65090679 0.82928132 0.32229800 2 26 O 0.98601778 0.33114402 0.32464065 2 27 O 0.98452305 0.82927454 0.32235491 2 28 O 0.31770410 0.33067549 0.32248144 2 29 O 0.31763523 0.82535205 0.32393987 2 30 O 0.48569232 0.08257260 0.32256291 2 31 O 0.48246998 0.57974020 0.32216527 2 32 O 0.14952432 0.08239661 0.32262122 2 33 O 0.15316890 0.57950191 0.32219856 2 34 O 0.81770722 0.08302565 0.32236433 2 35 O 0.81768660 0.57851016 0.32271502 2 36 O 0.81774431 0.41276051 0.30910757 3 37 Zn 0.81769304 0.91260350 0.30933395 3 38 Zn 0.14980525 0.41218848 0.30857543 3 39 Zn 0.15170174 0.91238898 0.30958757 3 40 Zn 0.48553785 0.41193764 0.30856267 3 41 Zn 0.48367731 0.91239022 0.30959107 3 42 Zn 0.65084391 0.16287617 0.30840891 3 43 Zn 0.65228651 0.66371376 0.30847502 3 44 Zn 0.31800686 0.16107375 0.30831776 3 45 Zn 0.31774976 0.66451981 0.30729501 3 46 Zn 0.98466960 0.16297402 0.30849343 3 47 Zn 0.98271464 0.66403957 0.30855266 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 0.31678436 0.50055279 0.39954015 1 133 Al 0.81875009 0.24458401 0.40495667 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -9.5612 D Electric field for dipole correction = -0.000000 0.000000 0.002643 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.8667 -118086.7848 -118086.8174 0.4862 -4.1144 Dipole moment in unit cell = -0.0000 0.0000 21.7322 D Electric field for dipole correction = 0.000000 -0.000000 -0.006007 Ry/Bohr/e siesta: 2 -118146.0719 -118082.3014 -118082.3015 1.1958 -1.8525 Dipole moment in unit cell = 0.0000 -0.0000 -8.2167 D Electric field for dipole correction = -0.000000 0.000000 0.002271 Ry/Bohr/e siesta: 3 -118087.3962 -118086.7958 -118086.8928 0.4171 -4.0862 Dipole moment in unit cell = 0.0000 -0.0000 -3.6931 D Electric field for dipole correction = -0.000000 0.000000 0.001021 Ry/Bohr/e siesta: 4 -118086.6002 -118086.6129 -118086.6129 0.1249 -4.3319 Dipole moment in unit cell = 0.0000 -0.0000 -4.4418 D Electric field for dipole correction = -0.000000 0.000000 0.001228 Ry/Bohr/e siesta: 5 -118086.6377 -118086.6678 -118086.6856 0.1669 -4.2693 Dipole moment in unit cell = 0.0000 -0.0000 -4.4372 D Electric field for dipole correction = -0.000000 0.000000 0.001226 Ry/Bohr/e siesta: 6 -118086.6378 -118086.6670 -118086.6696 0.1663 -4.2699 Dipole moment in unit cell = 0.0000 -0.0000 -3.0944 D Electric field for dipole correction = -0.000000 0.000000 0.000855 Ry/Bohr/e siesta: 7 -118086.5792 -118086.6010 -118086.6036 0.1839 -4.3498 Dipole moment in unit cell = 0.0000 -0.0000 -3.1211 D Electric field for dipole correction = -0.000000 0.000000 0.000863 Ry/Bohr/e siesta: 8 -118086.5762 -118086.6031 -118086.6542 0.1666 -4.3482 Dipole moment in unit cell = 0.0000 -0.0000 -3.1089 D Electric field for dipole correction = -0.000000 0.000000 0.000859 Ry/Bohr/e siesta: 9 -118086.5776 -118086.6020 -118086.6509 0.1765 -4.3490 Dipole moment in unit cell = 0.0000 -0.0000 -3.0665 D Electric field for dipole correction = -0.000000 0.000000 0.000848 Ry/Bohr/e siesta: 10 -118086.5646 -118086.6147 -118086.6648 0.0364 -4.3827 Dipole moment in unit cell = 0.0000 -0.0000 -2.9944 D Electric field for dipole correction = -0.000000 0.000000 0.000828 Ry/Bohr/e siesta: 11 -118086.5926 -118086.6165 -118086.6338 0.0976 -4.4096 Dipole moment in unit cell = 0.0000 -0.0000 -2.9098 D Electric field for dipole correction = -0.000000 0.000000 0.000804 Ry/Bohr/e siesta: 12 -118086.5898 -118086.6071 -118086.6106 0.0879 -4.4155 Dipole moment in unit cell = 0.0000 -0.0000 -3.2268 D Electric field for dipole correction = -0.000000 0.000000 0.000892 Ry/Bohr/e siesta: 13 -118086.5680 -118086.5666 -118086.5708 0.0490 -4.3472 Dipole moment in unit cell = 0.0000 -0.0000 -3.1687 D Electric field for dipole correction = -0.000000 0.000000 0.000876 Ry/Bohr/e siesta: 14 -118086.5679 -118086.5610 -118086.5693 0.0436 -4.3528 Dipole moment in unit cell = 0.0000 -0.0000 -3.2897 D Electric field for dipole correction = -0.000000 0.000000 0.000909 Ry/Bohr/e siesta: 15 -118086.5699 -118086.5644 -118086.5731 0.0609 -4.3507 Dipole moment in unit cell = 0.0000 -0.0000 -3.2320 D Electric field for dipole correction = -0.000000 0.000000 0.000893 Ry/Bohr/e siesta: 16 -118086.5603 -118086.5390 -118086.5457 0.0267 -4.3536 Dipole moment in unit cell = 0.0000 -0.0000 -3.2235 D Electric field for dipole correction = -0.000000 0.000000 0.000891 Ry/Bohr/e siesta: 17 -118086.5599 -118086.5390 -118086.5505 0.0253 -4.3549 Dipole moment in unit cell = 0.0000 -0.0000 -3.2238 D Electric field for dipole correction = -0.000000 0.000000 0.000891 Ry/Bohr/e siesta: 18 -118086.5599 -118086.5398 -118086.5516 0.0250 -4.3548 Dipole moment in unit cell = 0.0000 -0.0000 -3.1978 D Electric field for dipole correction = -0.000000 0.000000 0.000884 Ry/Bohr/e siesta: 19 -118086.5582 -118086.5472 -118086.5590 0.0161 -4.3585 Dipole moment in unit cell = 0.0000 -0.0000 -3.2037 D Electric field for dipole correction = -0.000000 0.000000 0.000885 Ry/Bohr/e siesta: 20 -118086.5581 -118086.5552 -118086.5683 0.0173 -4.3600 Dipole moment in unit cell = 0.0000 -0.0000 -3.1744 D Electric field for dipole correction = -0.000000 0.000000 0.000877 Ry/Bohr/e siesta: 21 -118086.5544 -118086.5733 -118086.5864 0.0022 -4.3617 Dipole moment in unit cell = 0.0000 -0.0000 -3.1760 D Electric field for dipole correction = -0.000000 0.000000 0.000878 Ry/Bohr/e siesta: 22 -118086.5547 -118086.5727 -118086.5892 0.0020 -4.3607 Dipole moment in unit cell = 0.0000 -0.0000 -3.1802 D Electric field for dipole correction = -0.000000 0.000000 0.000879 Ry/Bohr/e siesta: 23 -118086.5552 -118086.5702 -118086.5865 0.0028 -4.3606 Dipole moment in unit cell = 0.0000 -0.0000 -3.1751 D Electric field for dipole correction = -0.000000 0.000000 0.000878 Ry/Bohr/e siesta: 24 -118086.5538 -118086.5714 -118086.5870 0.0032 -4.3584 Dipole moment in unit cell = 0.0000 -0.0000 -3.1829 D Electric field for dipole correction = -0.000000 0.000000 0.000880 Ry/Bohr/e siesta: 25 -118086.5545 -118086.5697 -118086.5868 0.0015 -4.3579 Dipole moment in unit cell = 0.0000 -0.0000 -3.1851 D Electric field for dipole correction = -0.000000 0.000000 0.000880 Ry/Bohr/e siesta: 26 -118086.5551 -118086.5671 -118086.5834 0.0042 -4.3582 Dipole moment in unit cell = 0.0000 -0.0000 -3.1755 D Electric field for dipole correction = -0.000000 0.000000 0.000878 Ry/Bohr/e siesta: 27 -118086.5557 -118086.5634 -118086.5791 0.0063 -4.3601 Dipole moment in unit cell = 0.0000 -0.0000 -3.1519 D Electric field for dipole correction = -0.000000 0.000000 0.000871 Ry/Bohr/e siesta: 28 -118086.5547 -118086.5654 -118086.5806 0.0007 -4.3629 Dipole moment in unit cell = 0.0000 -0.0000 -3.1566 D Electric field for dipole correction = -0.000000 0.000000 0.000872 Ry/Bohr/e siesta: 29 -118086.5549 -118086.5647 -118086.5810 0.0008 -4.3624 Dipole moment in unit cell = 0.0000 -0.0000 -3.1614 D Electric field for dipole correction = -0.000000 0.000000 0.000874 Ry/Bohr/e siesta: 30 -118086.5548 -118086.5649 -118086.5810 0.0007 -4.3617 Dipole moment in unit cell = 0.0000 -0.0000 -3.1621 D Electric field for dipole correction = -0.000000 0.000000 0.000874 Ry/Bohr/e siesta: 31 -118086.5549 -118086.5646 -118086.5807 0.0009 -4.3616 Dipole moment in unit cell = 0.0000 -0.0000 -3.1593 D Electric field for dipole correction = -0.000000 0.000000 0.000873 Ry/Bohr/e siesta: 32 -118086.5546 -118086.5643 -118086.5804 0.0008 -4.3612 Dipole moment in unit cell = 0.0000 -0.0000 -3.1610 D Electric field for dipole correction = -0.000000 0.000000 0.000874 Ry/Bohr/e siesta: 33 -118086.5548 -118086.5633 -118086.5797 0.0005 -4.3612 Dipole moment in unit cell = 0.0000 -0.0000 -3.1671 D Electric field for dipole correction = -0.000000 0.000000 0.000875 Ry/Bohr/e siesta: E_KS(eV) = -118086.5583 siesta: Atomic forces (eV/Ang): 1 1.113328 -0.998041 -0.028697 2 0.236172 -0.282941 0.289794 3 -0.070566 0.506766 0.684681 4 -0.265398 0.003906 0.475669 5 0.145254 0.495789 0.732308 6 0.255167 0.013373 0.441306 7 0.008528 -0.661843 0.789798 8 0.015997 -1.420462 0.866121 9 -1.343971 -1.134578 -0.139533 10 -0.244827 -0.321253 0.290648 11 -0.000789 0.079965 0.643566 12 -0.022312 1.768037 -0.056391 13 0.491413 -0.332306 2.531425 14 -0.105330 0.065930 0.234257 15 -0.495809 -0.487771 2.644486 16 0.134070 0.178372 0.237817 17 0.006152 0.308519 0.512942 18 -0.023308 -0.139809 0.232438 19 1.050778 -0.091932 0.547661 20 -0.056013 0.146919 0.261542 21 -1.060684 -0.086673 0.548828 22 0.173156 0.159129 0.264113 23 0.025076 2.224983 1.952515 24 -0.069439 -0.758732 0.591194 25 0.038195 -0.156824 -1.165175 26 0.053438 0.055603 -0.143458 27 -0.034470 -0.161981 -1.229444 28 -0.055308 0.083270 -0.136647 29 -0.015203 0.037162 -0.657161 30 0.003750 0.026214 -0.002666 31 0.032082 0.144834 0.028380 32 -0.028720 -0.296794 -0.520049 33 0.041453 0.172280 0.006021 34 -0.006286 -0.243562 -0.547838 35 -0.004554 0.426916 -1.822288 36 -0.003542 -0.247189 -0.014529 37 -0.017136 0.104636 -0.080571 38 0.005206 -0.431757 -0.235999 39 0.274743 0.221728 -0.338232 40 0.023560 -0.176930 0.016710 41 -0.252606 0.298740 -0.307315 42 -0.025340 -0.181971 0.023354 43 -0.163229 0.070618 -0.353100 44 -0.048226 0.069723 -0.068182 45 -0.088988 0.131838 -0.280968 46 -0.002222 0.045233 -0.001706 47 0.147438 0.046119 -0.322862 48 0.112397 0.011744 -0.058708 49 -0.000341 -0.175130 0.543417 50 0.000152 0.126870 0.212901 51 -0.036355 -0.064188 0.268690 52 0.067612 0.051343 0.336500 53 0.036603 -0.067005 0.258672 54 -0.066809 0.045640 0.333055 55 0.037296 0.168057 0.662313 56 -0.028822 -0.139262 0.424043 57 -0.043783 0.166846 0.588371 58 0.026607 -0.149805 0.357130 59 -0.001010 0.101207 0.497477 60 -0.001077 -0.093765 0.113349 61 -0.011740 -0.136130 -0.099452 62 -0.008593 0.182336 -0.057748 63 -0.030623 -0.111035 -0.062560 64 0.082925 0.141170 -0.118089 65 0.052044 -0.115330 -0.054864 66 -0.067744 0.138527 -0.109772 67 -0.003606 -0.121279 -0.271130 68 -0.001777 0.095316 -0.162585 69 0.005107 -0.078597 -0.338291 70 -0.002281 0.011348 -0.064297 71 0.001823 -0.076368 -0.344595 72 0.006939 0.014471 -0.066984 73 0.001381 0.045136 0.031419 74 -0.000521 -0.038932 0.031361 75 0.008651 0.039951 0.029565 76 -0.007858 -0.029530 0.049281 77 -0.005555 0.039660 0.025390 78 0.013223 -0.031249 0.040165 79 0.000412 0.015751 0.118770 80 0.000464 -0.016637 0.035860 81 0.000111 0.008496 0.118242 82 0.002380 -0.003757 0.024204 83 0.002177 0.008457 0.124008 84 -0.001267 -0.005848 0.031196 85 0.001477 0.007403 0.040118 86 -0.002667 0.062263 0.067457 87 -0.002028 0.012807 0.056233 88 -0.003681 0.060277 0.052746 89 -0.001593 0.005681 0.046977 90 0.003382 0.061686 0.073796 91 0.001705 0.004426 -0.155730 92 -0.004388 -0.036553 -0.121254 93 0.000572 0.007821 -0.161129 94 0.001031 -0.040928 -0.120159 95 -0.003202 0.001870 -0.163967 96 0.002823 -0.031420 -0.118268 97 0.000227 0.030486 0.173451 98 0.001055 0.013994 0.165938 99 -0.000304 0.031475 0.173622 100 0.000939 0.014311 0.165606 101 0.000573 0.030295 0.173374 102 -0.000309 0.013679 0.166111 103 0.002113 -0.025030 0.036803 104 0.002151 -0.014740 0.019447 105 -0.001057 -0.024394 0.035942 106 -0.001467 -0.014532 0.017664 107 -0.000632 -0.023329 0.037117 108 0.000518 -0.013789 0.021312 109 0.000270 -0.175544 -0.173719 110 0.000234 -0.158963 -0.174383 111 -0.000316 -0.174550 -0.174023 112 -0.000282 -0.158319 -0.173946 113 -0.001021 -0.173901 -0.175033 114 -0.000879 -0.159392 -0.173632 115 -0.000715 0.064739 -0.209760 116 -0.001263 0.071724 -0.202003 117 -0.000080 0.064376 -0.208551 118 -0.000617 0.069983 -0.202935 119 0.000488 0.062317 -0.210359 120 0.000018 0.071230 -0.202191 121 -0.000253 0.068103 -0.341380 122 -0.000215 0.064765 -0.340352 123 0.000020 0.069026 -0.335976 124 0.000248 0.065687 -0.337010 125 0.000112 0.067512 -0.349281 126 0.000145 0.063469 -0.351674 127 -0.000064 -0.029847 -0.204170 128 0.000043 -0.030159 -0.206875 129 0.000040 -0.030684 -0.209154 130 -0.000043 -0.030638 -0.209037 131 0.000040 -0.028721 -0.195868 132 -0.000066 -0.028536 -0.195270 133 0.238884 -0.177609 -1.068771 134 -0.081483 0.275668 -4.957716 ---------------------------------------- Tot 0.059703 -0.912773 -0.058800 ---------------------------------------- Max 4.957716 Res 0.453264 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.957716 constrained Stress-tensor-Voigt (kbar): -20.24 -20.29 -12.19 -0.02 0.04 -0.03 (Free)E + p*V (eV/cell) -118028.4192 Target enthalpy (eV/cell) -118086.5745 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 1.979 0.523 0.036 0.233 0.228 0.236 0.088 0.061 0.085 0.124 0.084 0.081 0.080 0.121 134 2.281 0.933 0.016 0.249 0.279 0.251 0.071 0.038 0.079 0.086 0.056 0.069 0.061 0.094 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.776 1.819 -0.027 1.783 1.693 1.786 -0.106 -0.086 -0.114 0.006 0.005 0.004 0.006 0.007 2 6.798 1.840 -0.031 1.654 1.932 1.680 -0.076 -0.149 -0.081 0.006 0.006 0.004 0.006 0.007 3 6.677 1.830 -0.015 1.725 1.609 1.751 -0.087 -0.068 -0.091 0.005 0.004 0.003 0.005 0.006 4 6.799 1.846 -0.033 1.682 1.912 1.661 -0.085 -0.144 -0.072 0.007 0.007 0.005 0.007 0.006 5 6.675 1.831 -0.015 1.724 1.611 1.748 -0.087 -0.068 -0.090 0.005 0.004 0.003 0.005 0.006 6 6.797 1.846 -0.032 1.681 1.913 1.660 -0.085 -0.144 -0.072 0.007 0.007 0.005 0.007 0.006 7 6.664 1.843 -0.019 1.733 1.647 1.682 -0.087 -0.074 -0.083 0.006 0.005 0.003 0.003 0.004 8 6.797 1.849 -0.033 1.656 1.889 1.700 -0.070 -0.141 -0.087 0.006 0.007 0.005 0.007 0.008 9 6.783 1.819 -0.028 1.786 1.694 1.792 -0.107 -0.086 -0.116 0.006 0.005 0.004 0.006 0.007 10 6.797 1.840 -0.031 1.654 1.931 1.680 -0.076 -0.149 -0.081 0.006 0.006 0.004 0.006 0.007 11 6.805 1.851 -0.036 1.681 1.904 1.671 -0.074 -0.143 -0.081 0.006 0.007 0.006 0.007 0.007 12 6.781 1.828 -0.029 1.822 1.674 1.758 -0.126 -0.080 -0.095 0.007 0.008 0.004 0.003 0.006 25 6.826 1.860 -0.046 1.799 1.713 1.776 -0.112 -0.092 -0.108 0.007 0.008 0.007 0.008 0.007 26 6.818 1.858 -0.043 1.745 1.790 1.749 -0.101 -0.114 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.827 1.860 -0.047 1.799 1.713 1.777 -0.112 -0.092 -0.108 0.007 0.008 0.007 0.008 0.007 28 6.819 1.858 -0.043 1.745 1.790 1.750 -0.101 -0.114 -0.101 0.006 0.008 0.006 0.008 0.007 29 6.831 1.858 -0.046 1.797 1.737 1.765 -0.111 -0.098 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.802 1.857 -0.041 1.746 1.750 1.766 -0.100 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.817 1.858 -0.044 1.772 1.765 1.747 -0.106 -0.109 -0.100 0.007 0.008 0.006 0.008 0.006 32 6.826 1.859 -0.046 1.773 1.737 1.784 -0.107 -0.100 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.817 1.858 -0.044 1.771 1.764 1.748 -0.106 -0.108 -0.100 0.007 0.008 0.006 0.008 0.006 34 6.826 1.859 -0.046 1.772 1.736 1.786 -0.107 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.852 1.862 -0.051 1.798 1.748 1.781 -0.115 -0.100 -0.110 0.007 0.009 0.007 0.009 0.007 36 6.815 1.858 -0.044 1.752 1.767 1.762 -0.101 -0.110 -0.104 0.006 0.008 0.006 0.008 0.007 49 6.824 1.854 -0.042 1.777 1.746 1.769 -0.107 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.825 1.854 -0.042 1.765 1.761 1.768 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 51 6.831 1.854 -0.043 1.778 1.752 1.772 -0.108 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.779 1.752 1.772 -0.108 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.821 1.855 -0.042 1.765 1.753 1.770 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.822 1.855 -0.042 1.763 1.764 1.761 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.822 1.855 -0.042 1.765 1.753 1.771 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.822 1.855 -0.042 1.764 1.763 1.762 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.823 1.855 -0.042 1.764 1.760 1.767 -0.104 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 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 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.764 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 -0.041 1.768 1.745 1.771 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 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 83 6.819 1.855 -0.041 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 1.769 -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 6.856 1.867 -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 11.195 0.384 0.230 1.978 1.979 1.960 1.976 1.977 0.006 0.008 0.009 0.009 0.006 0.226 0.229 0.218 14 11.163 0.323 0.241 1.967 1.980 1.972 1.980 1.966 0.007 0.005 0.007 0.005 0.007 0.233 0.234 0.235 15 11.195 0.383 0.231 1.978 1.979 1.959 1.976 1.977 0.006 0.008 0.009 0.009 0.006 0.226 0.229 0.218 16 11.162 0.322 0.241 1.967 1.980 1.972 1.980 1.966 0.007 0.005 0.007 0.005 0.007 0.232 0.234 0.235 17 11.156 0.276 0.304 1.982 1.973 1.965 1.981 1.966 0.005 0.008 0.007 0.005 0.003 0.231 0.232 0.219 18 11.191 0.379 0.222 1.966 1.985 1.974 1.980 1.971 0.007 0.004 0.008 0.007 0.007 0.197 0.235 0.250 19 11.198 0.376 0.229 1.970 1.979 1.975 1.981 1.970 0.006 0.006 0.008 0.004 0.006 0.241 0.236 0.211 20 11.150 0.286 0.295 1.970 1.979 1.966 1.975 1.978 0.004 0.006 0.007 0.007 0.005 0.215 0.229 0.229 21 11.197 0.376 0.229 1.970 1.979 1.975 1.981 1.970 0.006 0.006 0.008 0.004 0.006 0.240 0.236 0.211 22 11.150 0.284 0.298 1.969 1.979 1.965 1.975 1.978 0.004 0.006 0.008 0.007 0.005 0.214 0.229 0.229 23 11.140 0.287 0.295 1.981 1.965 1.956 1.979 1.965 0.006 0.009 0.009 0.007 0.005 0.238 0.224 0.213 24 11.209 0.387 0.226 1.970 1.983 1.975 1.977 1.967 0.006 0.004 0.008 0.007 0.007 0.205 0.235 0.252 37 11.183 0.360 0.224 1.978 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.231 0.223 38 11.180 0.341 0.235 1.975 1.980 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.222 0.230 0.239 39 11.173 0.328 0.242 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.234 0.228 40 11.194 0.376 0.214 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.227 0.234 41 11.174 0.329 0.241 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.234 0.228 42 11.194 0.376 0.214 1.975 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.226 0.234 43 11.180 0.356 0.226 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.235 44 11.187 0.362 0.222 1.977 1.979 1.976 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.226 45 11.189 0.361 0.224 1.976 1.980 1.975 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.224 0.230 0.236 46 11.175 0.338 0.235 1.977 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.229 0.227 47 11.178 0.352 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.235 48 11.187 0.360 0.224 1.977 1.979 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.228 0.226 61 11.169 0.325 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.230 62 11.170 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.234 63 11.169 0.326 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.230 64 11.167 0.322 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.234 65 11.169 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.230 66 11.168 0.322 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.233 67 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.227 68 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.230 69 11.175 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 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 0.229 71 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.228 72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 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 0.231 91 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 0.227 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 0.227 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 0.228 0.229 0.227 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 0.227 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 0.228 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 0.201 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 = 1128.000 * Maximum dynamic memory allocated = 307 MB siesta: ============================== Begin CG move = 9 ============================== outcoor: Atomic coordinates (fractional): 0.45409809 0.43297356 0.38411532 2 1 O 0.48430287 0.91774514 0.37519603 2 2 O 0.95903400 0.18282169 0.38360479 2 3 O 0.98678170 0.66847725 0.37603718 2 4 O 0.67620902 0.18291489 0.38349090 2 5 O 0.64878789 0.66850640 0.37595473 2 6 O 0.81796368 0.39855597 0.38284827 2 7 O 0.81772214 0.91811382 0.37572837 2 8 O 0.18109953 0.43315816 0.38422157 2 9 O 0.15105272 0.91771828 0.37531320 2 10 O 0.31772808 0.16971107 0.37716491 2 11 O 0.31764450 0.63562418 0.38505482 2 12 O 0.63187106 0.34825552 0.36300390 3 13 Zn 0.65149564 0.83615662 0.36559699 3 14 Zn 1.00364851 0.34933958 0.36289216 3 15 Zn 0.98384876 0.83577493 0.36561595 3 16 Zn 0.31779035 0.32047717 0.36186843 3 17 Zn 0.31769401 0.83699031 0.36711685 3 18 Zn 0.47153733 0.07906399 0.36500017 3 19 Zn 0.49448069 0.59237715 0.36187052 3 20 Zn 0.16407190 0.07890222 0.36500143 3 21 Zn 0.14032346 0.59242634 0.36178443 3 22 Zn 0.81738557 0.06726922 0.36009612 3 23 Zn 0.81787762 0.59935336 0.36516254 3 24 Zn 0.64933534 0.33102751 0.32445821 2 25 O 0.65097755 0.82933499 0.32225348 2 26 O 0.98608543 0.33108540 0.32446628 2 27 O 0.98444768 0.82934339 0.32231060 2 28 O 0.31768800 0.33085097 0.32242511 2 29 O 0.31763323 0.82513043 0.32397682 2 30 O 0.48592537 0.08293065 0.32260427 2 31 O 0.48232866 0.57941090 0.32213726 2 32 O 0.14931433 0.08276671 0.32266166 2 33 O 0.15331238 0.57918777 0.32216146 2 34 O 0.81772001 0.08365546 0.32199570 2 35 O 0.81770219 0.57804923 0.32275604 2 36 O 0.81773658 0.41300943 0.30900606 3 37 Zn 0.81769251 0.91216904 0.30926555 3 38 Zn 0.15007153 0.41241007 0.30842901 3 39 Zn 0.15165705 0.91223737 0.30957696 3 40 Zn 0.48527861 0.41218554 0.30841812 3 41 Zn 0.48372195 0.91222855 0.30957908 3 42 Zn 0.65069994 0.16273733 0.30827990 3 43 Zn 0.65234305 0.66385613 0.30843026 3 44 Zn 0.31796155 0.16101405 0.30824589 3 45 Zn 0.31776503 0.66464449 0.30721872 3 46 Zn 0.98481436 0.16282697 0.30836291 3 47 Zn 0.98266030 0.66418935 0.30850542 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 0.31700105 0.50065728 0.39746938 1 133 Al 0.81868334 0.24429049 0.40343185 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 10 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -9.5503 D Electric field for dipole correction = -0.000000 0.000000 0.002640 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.6319 -118086.9572 -118086.9734 0.3835 -4.0970 Dipole moment in unit cell = -0.0000 0.0000 16.8061 D Electric field for dipole correction = 0.000000 -0.000000 -0.004645 Ry/Bohr/e siesta: 2 -118119.4941 -118083.8617 -118083.8619 1.0220 -2.3865 Dipole moment in unit cell = 0.0000 -0.0000 -8.1553 D Electric field for dipole correction = -0.000000 0.000000 0.002254 Ry/Bohr/e siesta: 3 -118087.2638 -118086.9678 -118087.0887 0.3278 -4.0909 Dipole moment in unit cell = 0.0000 -0.0000 -4.2901 D Electric field for dipole correction = -0.000000 0.000000 0.001186 Ry/Bohr/e siesta: 4 -118086.7685 -118086.8454 -118086.8454 0.1462 -4.2422 Dipole moment in unit cell = 0.0000 -0.0000 -4.3545 D Electric field for dipole correction = -0.000000 0.000000 0.001204 Ry/Bohr/e siesta: 5 -118086.7600 -118086.8476 -118086.8476 0.1443 -4.2307 Dipole moment in unit cell = 0.0000 -0.0000 -3.7756 D Electric field for dipole correction = -0.000000 0.000000 0.001044 Ry/Bohr/e siesta: 6 -118086.7070 -118086.7619 -118086.7619 0.0468 -4.1951 Dipole moment in unit cell = 0.0000 -0.0000 -3.8995 D Electric field for dipole correction = -0.000000 0.000000 0.001078 Ry/Bohr/e siesta: 7 -118086.7052 -118086.7747 -118086.7812 0.0510 -4.1900 Dipole moment in unit cell = 0.0000 -0.0000 -3.9134 D Electric field for dipole correction = -0.000000 0.000000 0.001082 Ry/Bohr/e siesta: 8 -118086.7044 -118086.7753 -118086.7792 0.0504 -4.1913 Dipole moment in unit cell = 0.0000 -0.0000 -3.6334 D Electric field for dipole correction = -0.000000 0.000000 0.001004 Ry/Bohr/e siesta: 9 -118086.7065 -118086.7067 -118086.7100 0.0234 -4.2500 Dipole moment in unit cell = 0.0000 -0.0000 -3.6182 D Electric field for dipole correction = -0.000000 0.000000 0.001000 Ry/Bohr/e siesta: 10 -118086.7052 -118086.7006 -118086.7012 0.0203 -4.2485 Dipole moment in unit cell = 0.0000 -0.0000 -3.7062 D Electric field for dipole correction = -0.000000 0.000000 0.001024 Ry/Bohr/e siesta: 11 -118086.6984 -118086.6866 -118086.6873 0.0068 -4.2215 Dipole moment in unit cell = 0.0000 -0.0000 -3.6851 D Electric field for dipole correction = -0.000000 0.000000 0.001019 Ry/Bohr/e siesta: 12 -118086.6982 -118086.6857 -118086.6869 0.0048 -4.2237 Dipole moment in unit cell = 0.0000 -0.0000 -3.6595 D Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e siesta: 13 -118086.6976 -118086.6896 -118086.6909 0.0015 -4.2296 Dipole moment in unit cell = 0.0000 -0.0000 -3.6521 D Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e siesta: 14 -118086.6977 -118086.6896 -118086.6911 0.0018 -4.2314 Dipole moment in unit cell = 0.0000 -0.0000 -3.6537 D Electric field for dipole correction = -0.000000 0.000000 0.001010 Ry/Bohr/e siesta: 15 -118086.6975 -118086.6939 -118086.6954 0.0009 -4.2318 Dipole moment in unit cell = 0.0000 -0.0000 -3.6573 D Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e siesta: 16 -118086.6975 -118086.6946 -118086.6961 0.0006 -4.2317 Dipole moment in unit cell = 0.0000 -0.0000 -3.6563 D Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e siesta: 17 -118086.6976 -118086.6972 -118086.6986 0.0007 -4.2308 Dipole moment in unit cell = 0.0000 -0.0000 -3.6579 D Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e siesta: 18 -118086.6975 -118086.6977 -118086.6992 0.0006 -4.2305 Dipole moment in unit cell = 0.0000 -0.0000 -3.6516 D Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e siesta: 19 -118086.6975 -118086.6990 -118086.7005 0.0002 -4.2308 Dipole moment in unit cell = 0.0000 -0.0000 -3.6516 D Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e siesta: E_KS(eV) = -118086.6990 siesta: Atomic forces (eV/Ang): 1 2.923136 -1.955671 -0.993388 2 0.171498 -0.227504 0.292550 3 0.692811 0.046253 0.254400 4 -0.293677 -0.064742 0.443831 5 -0.548031 0.089488 0.337581 6 0.266905 -0.057277 0.418053 7 0.002735 -0.440875 0.566677 8 0.008863 -0.491992 0.548428 9 -3.207599 -2.130243 -1.135276 10 -0.178142 -0.254842 0.289853 11 -0.000721 -0.110473 0.616948 12 -0.008233 4.008227 -1.156267 13 0.527691 -0.424197 2.654480 14 -0.073778 0.060105 0.237725 15 -0.538838 -0.510981 2.733417 16 0.104535 0.160418 0.242309 17 0.001805 0.419492 0.574750 18 -0.018745 -0.230608 0.291546 19 0.924797 0.003715 0.585932 20 -0.228152 0.238111 0.420959 21 -0.929766 0.014935 0.582800 22 0.349192 0.235516 0.457687 23 0.030898 1.408533 2.221886 24 -0.051858 -0.706577 0.611006 25 0.024285 -0.143282 -0.995259 26 0.027549 0.027242 -0.177778 27 -0.022939 -0.145136 -1.031842 28 -0.029504 0.053954 -0.173195 29 -0.010708 0.025357 -0.671291 30 0.003913 0.044502 -0.057286 31 -0.015534 0.133255 0.031791 32 -0.024646 -0.265989 -0.568083 33 0.082844 0.155186 0.011648 34 -0.006296 -0.214164 -0.601363 35 -0.006882 0.369963 -1.644320 36 -0.005200 -0.189119 -0.008293 37 -0.013854 0.046308 -0.053964 38 0.006851 -0.363205 -0.176441 39 0.245551 0.169449 -0.313296 40 0.030823 -0.156710 0.048068 41 -0.227583 0.239994 -0.283829 42 -0.032709 -0.159596 0.055645 43 -0.182888 0.098196 -0.419511 44 -0.038614 0.067453 -0.054582 45 -0.078948 0.132464 -0.291845 46 -0.004870 0.056370 0.062063 47 0.168454 0.081763 -0.356676 48 0.098460 0.016105 -0.034417 49 -0.000927 -0.179965 0.515130 50 0.000006 0.131847 0.169335 51 -0.032440 -0.066252 0.216631 52 0.073499 0.061364 0.328112 53 0.033215 -0.069013 0.208056 54 -0.072541 0.055552 0.324339 55 0.030236 0.180816 0.623359 56 -0.030092 -0.153900 0.409075 57 -0.036652 0.179057 0.546623 58 0.027624 -0.164245 0.340448 59 -0.001031 0.110052 0.491351 60 -0.000735 -0.104270 0.085003 61 -0.011550 -0.152632 -0.102434 62 -0.008490 0.193426 -0.068143 63 -0.028268 -0.125084 -0.073686 64 0.087008 0.154253 -0.130778 65 0.049390 -0.129425 -0.066518 66 -0.071884 0.151298 -0.121896 67 -0.003921 -0.125907 -0.291382 68 -0.001877 0.104550 -0.164020 69 0.002267 -0.084617 -0.352069 70 -0.006416 0.018078 -0.060938 71 0.004979 -0.082300 -0.358951 72 0.011173 0.021219 -0.063671 73 0.001348 0.049408 0.033052 74 -0.000552 -0.042870 0.033506 75 0.007843 0.043802 0.032543 76 -0.008766 -0.033322 0.053747 77 -0.004664 0.043481 0.028243 78 0.014155 -0.035012 0.044558 79 0.000483 0.016174 0.127939 80 0.000485 -0.017936 0.035340 81 0.000820 0.009406 0.125667 82 0.003543 -0.004605 0.021656 83 0.001412 0.009330 0.131516 84 -0.002465 -0.006755 0.028682 85 0.000986 0.004308 0.037826 86 -0.003524 0.065759 0.066821 87 -0.002068 0.009250 0.052793 88 -0.003707 0.063374 0.050805 89 -0.001059 0.002569 0.044603 90 0.004267 0.065172 0.073133 91 0.001005 0.006444 -0.159883 92 -0.005159 -0.038923 -0.120693 93 0.000607 0.010471 -0.164547 94 0.001058 -0.043189 -0.118487 95 -0.002543 0.003879 -0.168185 96 0.003566 -0.033817 -0.117728 97 0.000224 0.031516 0.174477 98 0.001062 0.013012 0.166367 99 -0.000165 0.032426 0.174442 100 0.001131 0.013236 0.165521 101 0.000437 0.031241 0.174233 102 -0.000561 0.012626 0.166048 103 0.002097 -0.025797 0.038120 104 0.002141 -0.014136 0.018661 105 -0.001234 -0.025060 0.037662 106 -0.001631 -0.013952 0.017080 107 -0.000444 -0.023983 0.038862 108 0.000700 -0.013192 0.020693 109 0.000309 -0.176392 -0.174014 110 0.000453 -0.157889 -0.174726 111 -0.000363 -0.175401 -0.174300 112 -0.000504 -0.157245 -0.174286 113 -0.001016 -0.174827 -0.175230 114 -0.000871 -0.158451 -0.173751 115 -0.000858 0.064216 -0.210372 116 -0.001342 0.072018 -0.201723 117 0.000072 0.063861 -0.209178 118 -0.000535 0.070280 -0.202662 119 0.000481 0.061738 -0.211117 120 0.000012 0.071675 -0.202139 121 -0.000275 0.068436 -0.340778 122 -0.000271 0.064670 -0.339913 123 0.000037 0.069299 -0.335412 124 0.000251 0.065609 -0.336619 125 0.000133 0.067861 -0.348702 126 0.000231 0.063375 -0.351244 127 -0.000060 -0.029902 -0.204736 128 0.000034 -0.030216 -0.207481 129 0.000040 -0.030762 -0.209725 130 -0.000043 -0.030696 -0.209651 131 0.000036 -0.028775 -0.196433 132 -0.000056 -0.028593 -0.195877 133 0.284820 -0.542975 1.555108 134 -0.158075 0.841981 -4.360932 ---------------------------------------- Tot 0.060917 -0.829697 -0.204020 ---------------------------------------- Max 4.360932 Res 0.528067 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.360932 constrained Stress-tensor-Voigt (kbar): -22.37 -21.73 -12.85 -0.02 -0.22 -0.00 (Free)E + p*V (eV/cell) -118023.8877 Target enthalpy (eV/cell) -118086.7005 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 1.883 0.384 0.047 0.225 0.228 0.228 0.077 0.071 0.076 0.136 0.102 0.081 0.095 0.132 134 2.159 0.762 0.023 0.252 0.249 0.248 0.084 0.040 0.088 0.100 0.062 0.072 0.070 0.108 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.810 1.820 -0.031 1.792 1.714 1.814 -0.110 -0.089 -0.126 0.005 0.005 0.004 0.006 0.006 2 6.804 1.840 -0.031 1.650 1.934 1.690 -0.076 -0.149 -0.082 0.006 0.006 0.004 0.006 0.007 3 6.704 1.824 -0.017 1.736 1.622 1.777 -0.091 -0.071 -0.100 0.005 0.004 0.003 0.006 0.006 4 6.797 1.847 -0.033 1.682 1.905 1.662 -0.085 -0.143 -0.071 0.007 0.007 0.005 0.007 0.006 5 6.700 1.825 -0.016 1.734 1.623 1.772 -0.091 -0.071 -0.099 0.005 0.004 0.003 0.006 0.006 6 6.796 1.846 -0.032 1.682 1.906 1.661 -0.085 -0.143 -0.071 0.007 0.007 0.005 0.007 0.006 7 6.670 1.835 -0.017 1.746 1.650 1.682 -0.090 -0.074 -0.084 0.005 0.006 0.003 0.003 0.004 8 6.798 1.851 -0.034 1.652 1.893 1.703 -0.072 -0.142 -0.085 0.006 0.007 0.005 0.007 0.007 9 6.815 1.821 -0.032 1.794 1.714 1.819 -0.111 -0.089 -0.128 0.005 0.005 0.004 0.007 0.007 10 6.803 1.840 -0.031 1.649 1.933 1.690 -0.075 -0.149 -0.082 0.006 0.006 0.004 0.006 0.007 11 6.800 1.853 -0.036 1.680 1.896 1.669 -0.073 -0.141 -0.082 0.006 0.007 0.006 0.007 0.007 12 6.817 1.829 -0.032 1.866 1.692 1.754 -0.143 -0.083 -0.095 0.007 0.009 0.004 0.003 0.006 25 6.823 1.860 -0.046 1.799 1.708 1.777 -0.112 -0.091 -0.108 0.007 0.008 0.007 0.008 0.007 26 6.819 1.858 -0.044 1.743 1.793 1.749 -0.101 -0.114 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.824 1.860 -0.047 1.800 1.708 1.778 -0.112 -0.091 -0.108 0.007 0.008 0.007 0.008 0.007 28 6.820 1.858 -0.044 1.743 1.793 1.750 -0.100 -0.114 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.830 1.858 -0.047 1.799 1.734 1.766 -0.112 -0.097 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.803 1.858 -0.041 1.744 1.750 1.768 -0.100 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.816 1.858 -0.044 1.773 1.762 1.746 -0.107 -0.108 -0.100 0.007 0.008 0.006 0.008 0.006 32 6.827 1.859 -0.046 1.772 1.736 1.787 -0.107 -0.099 -0.111 0.007 0.008 0.006 0.008 0.007 33 6.816 1.858 -0.044 1.773 1.762 1.747 -0.107 -0.108 -0.100 0.007 0.008 0.006 0.007 0.006 34 6.827 1.859 -0.046 1.772 1.735 1.788 -0.107 -0.099 -0.111 0.007 0.008 0.006 0.008 0.007 35 6.854 1.863 -0.052 1.800 1.750 1.780 -0.116 -0.099 -0.110 0.007 0.009 0.007 0.009 0.007 36 6.814 1.859 -0.044 1.751 1.766 1.763 -0.101 -0.109 -0.105 0.006 0.008 0.006 0.008 0.007 49 6.825 1.854 -0.042 1.778 1.746 1.769 -0.107 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.826 1.854 -0.042 1.765 1.763 1.769 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.043 1.780 1.752 1.773 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.823 1.854 -0.042 1.765 1.760 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.833 1.854 -0.043 1.780 1.752 1.773 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.765 1.760 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.823 1.855 -0.042 1.765 1.754 1.771 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.822 1.855 -0.042 1.764 1.765 1.761 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.823 1.855 -0.042 1.766 1.753 1.772 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.822 1.855 -0.042 1.764 1.764 1.762 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.824 1.855 -0.042 1.765 1.760 1.768 -0.104 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.768 1.745 1.771 -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 -0.041 1.768 1.745 1.771 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 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 83 6.819 1.855 -0.041 1.768 1.746 1.771 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.766 1.749 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 6.856 1.867 -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 1.737 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 11.198 0.393 0.226 1.979 1.979 1.960 1.976 1.977 0.006 0.008 0.009 0.009 0.006 0.224 0.227 0.218 14 11.165 0.320 0.242 1.972 1.980 1.973 1.980 1.968 0.006 0.004 0.007 0.005 0.007 0.232 0.233 0.237 15 11.198 0.392 0.227 1.979 1.979 1.960 1.975 1.977 0.006 0.008 0.009 0.009 0.006 0.224 0.227 0.219 16 11.165 0.319 0.242 1.972 1.980 1.973 1.980 1.968 0.006 0.004 0.007 0.005 0.007 0.232 0.233 0.237 17 11.159 0.278 0.307 1.983 1.972 1.965 1.981 1.965 0.005 0.008 0.008 0.005 0.002 0.230 0.232 0.220 18 11.194 0.379 0.224 1.968 1.985 1.974 1.981 1.972 0.006 0.003 0.007 0.007 0.006 0.196 0.234 0.251 19 11.202 0.380 0.230 1.971 1.979 1.976 1.982 1.970 0.006 0.006 0.008 0.004 0.006 0.241 0.236 0.208 20 11.152 0.289 0.297 1.969 1.979 1.966 1.975 1.978 0.003 0.006 0.008 0.007 0.005 0.214 0.228 0.228 21 11.202 0.380 0.230 1.971 1.979 1.976 1.982 1.970 0.006 0.006 0.008 0.004 0.006 0.241 0.236 0.208 22 11.152 0.287 0.299 1.969 1.979 1.966 1.974 1.978 0.003 0.006 0.008 0.007 0.005 0.214 0.228 0.229 23 11.150 0.310 0.285 1.982 1.967 1.958 1.980 1.966 0.006 0.009 0.009 0.006 0.005 0.235 0.222 0.209 24 11.212 0.389 0.228 1.970 1.984 1.975 1.977 1.967 0.006 0.003 0.008 0.007 0.006 0.202 0.234 0.254 37 11.182 0.357 0.225 1.978 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.231 0.223 38 11.181 0.340 0.236 1.975 1.980 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.221 0.231 0.239 39 11.172 0.324 0.244 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.234 0.227 40 11.196 0.379 0.213 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.227 0.235 41 11.172 0.325 0.243 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.234 0.228 42 11.196 0.379 0.213 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.227 0.235 43 11.178 0.351 0.228 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.235 44 11.190 0.364 0.222 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.228 0.226 45 11.190 0.362 0.223 1.976 1.980 1.975 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.224 0.230 0.237 46 11.176 0.338 0.235 1.978 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.236 0.229 0.227 47 11.176 0.348 0.230 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.221 0.229 0.235 48 11.189 0.362 0.223 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.005 0.236 0.228 0.226 61 11.168 0.324 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.230 62 11.171 0.327 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.235 63 11.169 0.326 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.230 64 11.167 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.234 65 11.169 0.327 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.230 66 11.167 0.322 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.234 67 11.170 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.227 68 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.230 69 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 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 0.229 71 11.174 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.227 72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 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 0.231 91 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 0.227 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 0.227 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 0.228 0.229 0.227 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 0.227 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 0.228 0.229 0.227 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 0.227 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 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 = 1128.000 * Maximum dynamic memory allocated = 310 MB siesta: ============================== Begin CG move = 10 ============================== outcoor: Atomic coordinates (fractional): 0.45508221 0.43255905 0.38381028 2 1 O 0.48417316 0.91788218 0.37515162 2 2 O 0.96033293 0.18206120 0.38320642 2 3 O 0.98676955 0.66852546 0.37597685 2 4 O 0.67490461 0.18216684 0.38309783 2 5 O 0.64876926 0.66854988 0.37589602 2 6 O 0.81794379 0.39977390 0.38250515 2 7 O 0.81771061 0.91892220 0.37560138 2 8 O 0.18015928 0.43275508 0.38391687 2 9 O 0.15118425 0.91787112 0.37526807 2 10 O 0.31772680 0.16951834 0.37707537 2 11 O 0.31764983 0.63662065 0.38474577 2 12 O 0.63248739 0.34786800 0.36306249 3 13 Zn 0.65151803 0.83617024 0.36558830 3 14 Zn 1.00301958 0.34894159 0.36294534 3 15 Zn 0.98381995 0.83577650 0.36560814 3 16 Zn 0.31778510 0.32080733 0.36192835 3 17 Zn 0.31769883 0.83670669 0.36713012 3 18 Zn 0.47175605 0.07942432 0.36500161 3 19 Zn 0.49409865 0.59215116 0.36194080 3 20 Zn 0.16385161 0.07926617 0.36500400 3 21 Zn 0.14068727 0.59220312 0.36186090 3 22 Zn 0.81738963 0.06733408 0.36024129 3 23 Zn 0.81788673 0.59906052 0.36515445 3 24 Zn 0.64935748 0.33104337 0.32451679 2 25 O 0.65095121 0.82931502 0.32227005 2 26 O 0.98606025 0.33110722 0.32453117 2 27 O 0.98447573 0.82931777 0.32232709 2 28 O 0.31769399 0.33078567 0.32244608 2 29 O 0.31763398 0.82521291 0.32396307 2 30 O 0.48583864 0.08279739 0.32258888 2 31 O 0.48238126 0.57953346 0.32214769 2 32 O 0.14939248 0.08262897 0.32264661 2 33 O 0.15325898 0.57930468 0.32217527 2 34 O 0.81771525 0.08342107 0.32213289 2 35 O 0.81769639 0.57822077 0.32274078 2 36 O 0.81773945 0.41291679 0.30904384 3 37 Zn 0.81769271 0.91233073 0.30929101 3 38 Zn 0.14997242 0.41232760 0.30848350 3 39 Zn 0.15167368 0.91229379 0.30958091 3 40 Zn 0.48537509 0.41209328 0.30847192 3 41 Zn 0.48370533 0.91228872 0.30958354 3 42 Zn 0.65075352 0.16278900 0.30832791 3 43 Zn 0.65232201 0.66380314 0.30844692 3 44 Zn 0.31797841 0.16103627 0.30827264 3 45 Zn 0.31775935 0.66459809 0.30724711 3 46 Zn 0.98476049 0.16288170 0.30841149 3 47 Zn 0.98268052 0.66413361 0.30852300 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 0.31692041 0.50061839 0.39824006 1 133 Al 0.81870818 0.24439973 0.40399934 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -0.6293 D Electric field for dipole correction = -0.000000 0.000000 0.000174 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.4241 -118086.4211 -118086.4226 0.7975 -4.4089 Dipole moment in unit cell = 0.0000 -0.0000 -93.2076 D Electric field for dipole correction = -0.000000 0.000000 0.025763 Ry/Bohr/e siesta: 2 -119932.1495 -118050.7034 -118050.7756 8.9660 -2.4134 Dipole moment in unit cell = 0.0000 -0.0000 -1.5495 D Electric field for dipole correction = -0.000000 0.000000 0.000428 Ry/Bohr/e siesta: 3 -118086.9833 -118086.3837 -118086.4709 0.6252 -4.4005 Dipole moment in unit cell = 0.0000 -0.0000 -1.8529 D Electric field for dipole correction = -0.000000 0.000000 0.000512 Ry/Bohr/e siesta: 4 -118086.8525 -118086.3655 -118086.4307 0.3661 -4.3930 Dipole moment in unit cell = 0.0000 -0.0000 -2.1110 D Electric field for dipole correction = -0.000000 0.000000 0.000583 Ry/Bohr/e siesta: 5 -118086.8093 -118086.3553 -118086.4032 0.2033 -4.3813 Dipole moment in unit cell = 0.0000 -0.0000 -2.4772 D Electric field for dipole correction = -0.000000 0.000000 0.000685 Ry/Bohr/e siesta: 6 -118086.7834 -118086.3507 -118086.3767 0.0982 -4.3575 Dipole moment in unit cell = 0.0000 -0.0000 -3.1851 D Electric field for dipole correction = -0.000000 0.000000 0.000880 Ry/Bohr/e siesta: 7 -118086.7640 -118086.3525 -118086.3625 0.0410 -4.2972 Dipole moment in unit cell = 0.0000 -0.0000 -3.5239 D Electric field for dipole correction = -0.000000 0.000000 0.000974 Ry/Bohr/e siesta: 8 -118086.7604 -118086.3679 -118086.3695 0.0325 -4.2648 Dipole moment in unit cell = 0.0000 -0.0000 -3.6334 D Electric field for dipole correction = -0.000000 0.000000 0.001004 Ry/Bohr/e siesta: 9 -118086.7439 -118086.4523 -118086.4533 0.0217 -4.2426 Dipole moment in unit cell = 0.0000 -0.0000 -3.5632 D Electric field for dipole correction = -0.000000 0.000000 0.000985 Ry/Bohr/e siesta: 10 -118086.7418 -118086.4646 -118086.4702 0.0215 -4.2480 Dipole moment in unit cell = 0.0000 -0.0000 -3.6174 D Electric field for dipole correction = -0.000000 0.000000 0.001000 Ry/Bohr/e siesta: 11 -118086.7433 -118086.4998 -118086.5075 0.0181 -4.2560 Dipole moment in unit cell = 0.0000 -0.0000 -3.4021 D Electric field for dipole correction = -0.000000 0.000000 0.000940 Ry/Bohr/e siesta: 12 -118086.7433 -118086.6538 -118086.6586 0.0076 -4.3085 Dipole moment in unit cell = 0.0000 -0.0000 -3.3995 D Electric field for dipole correction = -0.000000 0.000000 0.000940 Ry/Bohr/e siesta: 13 -118086.7421 -118086.7034 -118086.7091 0.0062 -4.3020 Dipole moment in unit cell = 0.0000 -0.0000 -3.4256 D Electric field for dipole correction = -0.000000 0.000000 0.000947 Ry/Bohr/e siesta: 14 -118086.7409 -118086.7384 -118086.7440 0.0121 -4.2910 Dipole moment in unit cell = 0.0000 -0.0000 -3.4267 D Electric field for dipole correction = -0.000000 0.000000 0.000947 Ry/Bohr/e siesta: 15 -118086.7414 -118086.7432 -118086.7498 0.0019 -4.2872 Dipole moment in unit cell = 0.0000 -0.0000 -3.4113 D Electric field for dipole correction = -0.000000 0.000000 0.000943 Ry/Bohr/e siesta: 16 -118086.7413 -118086.7445 -118086.7501 0.0008 -4.2872 Dipole moment in unit cell = 0.0000 -0.0000 -3.4100 D Electric field for dipole correction = -0.000000 0.000000 0.000943 Ry/Bohr/e siesta: 17 -118086.7410 -118086.7436 -118086.7493 0.0005 -4.2860 Dipole moment in unit cell = 0.0000 -0.0000 -3.4078 D Electric field for dipole correction = -0.000000 0.000000 0.000942 Ry/Bohr/e siesta: E_KS(eV) = -118086.7442 siesta: Atomic forces (eV/Ang): 1 2.155796 -1.524986 -0.589596 2 0.198957 -0.246521 0.293274 3 0.364553 0.246023 0.443667 4 -0.284111 -0.044205 0.459245 5 -0.256678 0.267984 0.502994 6 0.263597 -0.035682 0.429928 7 0.005056 -0.531370 0.665559 8 0.011465 -0.808706 0.667165 9 -2.424966 -1.682236 -0.724441 10 -0.206890 -0.277626 0.292167 11 -0.000548 -0.033141 0.629934 12 -0.012435 3.035692 -0.726018 13 0.489408 -0.394613 2.600011 14 -0.093320 0.066083 0.235596 15 -0.500641 -0.500223 2.695102 16 0.122932 0.171535 0.239330 17 0.002386 0.369431 0.543947 18 -0.021021 -0.184913 0.267277 19 0.968397 -0.048177 0.570191 20 -0.148452 0.210063 0.347499 21 -0.977666 -0.040457 0.573937 22 0.290023 0.207243 0.380442 23 0.026661 1.682802 2.104301 24 -0.053475 -0.723074 0.601335 25 0.030635 -0.148763 -1.053745 26 0.039093 0.037271 -0.165913 27 -0.028455 -0.151874 -1.100397 28 -0.041472 0.064486 -0.161029 29 -0.012386 0.029848 -0.664690 30 0.003780 0.036040 -0.038882 31 0.003931 0.140691 0.029975 32 -0.026098 -0.279234 -0.549034 33 0.065805 0.164868 0.009785 34 -0.006820 -0.227075 -0.580159 35 -0.006112 0.395017 -1.705891 36 -0.004569 -0.213820 -0.008454 37 -0.014827 0.069281 -0.064376 38 0.005363 -0.393015 -0.201565 39 0.257355 0.191507 -0.321912 40 0.027523 -0.166090 0.038693 41 -0.237158 0.266220 -0.295348 42 -0.027311 -0.170708 0.045739 43 -0.182648 0.089358 -0.398402 44 -0.039364 0.070372 -0.056826 45 -0.082989 0.127914 -0.287518 46 -0.003284 0.052937 0.038263 47 0.164779 0.071566 -0.346404 48 0.102376 0.015749 -0.051266 49 -0.000711 -0.179069 0.527687 50 0.000058 0.131344 0.185508 51 -0.034219 -0.066179 0.237767 52 0.071198 0.058332 0.330903 53 0.034832 -0.068954 0.228609 54 -0.070310 0.052575 0.327284 55 0.033359 0.176732 0.639957 56 -0.029519 -0.149256 0.414705 57 -0.039852 0.175194 0.564276 58 0.027148 -0.159692 0.346741 59 -0.001006 0.107330 0.494449 60 -0.000883 -0.101070 0.095590 61 -0.011605 -0.147627 -0.102465 62 -0.008530 0.190367 -0.064861 63 -0.029544 -0.120895 -0.070123 64 0.085472 0.150252 -0.126414 65 0.050771 -0.125216 -0.062752 66 -0.070319 0.147415 -0.117753 67 -0.003799 -0.124381 -0.284581 68 -0.001846 0.101254 -0.163318 69 0.003546 -0.082274 -0.348162 70 -0.004752 0.015663 -0.061980 71 0.003576 -0.079975 -0.354827 72 0.009469 0.018776 -0.064697 73 0.001372 0.048143 0.032914 74 -0.000530 -0.041737 0.032966 75 0.008215 0.042642 0.031869 76 -0.008398 -0.032214 0.052339 77 -0.005049 0.042315 0.027582 78 0.013806 -0.033913 0.043162 79 0.000463 0.016033 0.125151 80 0.000470 -0.017452 0.035524 81 0.000500 0.009035 0.123661 82 0.003105 -0.004254 0.022624 83 0.001738 0.008961 0.129459 84 -0.002020 -0.006376 0.029638 85 0.001165 0.005311 0.038381 86 -0.003193 0.064587 0.067053 87 -0.002053 0.010461 0.053858 88 -0.003696 0.062356 0.051529 89 -0.001258 0.003580 0.045188 90 0.003922 0.064006 0.073374 91 0.001289 0.005913 -0.158636 92 -0.004863 -0.038236 -0.120927 93 0.000597 0.009707 -0.163607 94 0.001046 -0.042535 -0.119151 95 -0.002819 0.003355 -0.166912 96 0.003281 -0.033119 -0.117958 97 0.000233 0.031172 0.174205 98 0.001049 0.013358 0.166176 99 -0.000207 0.032131 0.174210 100 0.001048 0.013615 0.165515 101 0.000508 0.030977 0.174005 102 -0.000456 0.012980 0.166031 103 0.002109 -0.025595 0.037705 104 0.002146 -0.014333 0.018910 105 -0.001173 -0.024900 0.037099 106 -0.001576 -0.014157 0.017266 107 -0.000533 -0.023829 0.038298 108 0.000625 -0.013400 0.020889 109 0.000304 -0.176108 -0.173961 110 0.000377 -0.158195 -0.174616 111 -0.000355 -0.175117 -0.174253 112 -0.000423 -0.157552 -0.174177 113 -0.001018 -0.174514 -0.175203 114 -0.000875 -0.158710 -0.173729 115 -0.000807 0.064403 -0.210171 116 -0.001314 0.071922 -0.201789 117 0.000014 0.064044 -0.208971 118 -0.000564 0.070187 -0.202726 119 0.000487 0.061950 -0.210858 120 0.000015 0.071521 -0.202120 121 -0.000282 0.068356 -0.340722 122 -0.000267 0.064733 -0.339819 123 0.000021 0.069238 -0.335346 124 0.000263 0.065656 -0.336505 125 0.000125 0.067765 -0.348638 126 0.000208 0.063436 -0.351151 127 -0.000063 -0.029930 -0.204837 128 0.000038 -0.030242 -0.207573 129 0.000040 -0.030781 -0.209823 130 -0.000043 -0.030722 -0.209742 131 0.000039 -0.028804 -0.196534 132 -0.000060 -0.028620 -0.195969 133 0.270284 -0.389211 0.498895 134 -0.115075 0.582328 -4.683770 ---------------------------------------- Tot 0.080641 -0.844263 -0.199680 ---------------------------------------- Max 4.683770 Res 0.479773 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.683770 constrained Stress-tensor-Voigt (kbar): -21.51 -21.05 -12.59 -0.02 -0.11 -0.01 (Free)E + p*V (eV/cell) -118025.9209 Target enthalpy (eV/cell) -118086.7501 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 1.916 0.432 0.043 0.228 0.227 0.231 0.082 0.067 0.081 0.132 0.095 0.082 0.089 0.128 134 2.205 0.826 0.020 0.251 0.259 0.250 0.080 0.039 0.086 0.095 0.060 0.071 0.066 0.103 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.797 1.819 -0.030 1.789 1.707 1.803 -0.109 -0.088 -0.122 0.006 0.005 0.004 0.006 0.007 2 6.803 1.840 -0.031 1.651 1.934 1.687 -0.076 -0.150 -0.082 0.006 0.006 0.004 0.006 0.007 3 6.692 1.826 -0.016 1.732 1.615 1.767 -0.089 -0.069 -0.096 0.005 0.004 0.003 0.006 0.006 4 6.798 1.846 -0.033 1.681 1.908 1.662 -0.085 -0.143 -0.071 0.007 0.007 0.005 0.007 0.006 5 6.689 1.827 -0.016 1.730 1.617 1.762 -0.089 -0.070 -0.095 0.005 0.004 0.003 0.006 0.006 6 6.797 1.846 -0.032 1.681 1.909 1.661 -0.085 -0.143 -0.071 0.007 0.007 0.005 0.007 0.006 7 6.667 1.838 -0.018 1.741 1.647 1.682 -0.088 -0.074 -0.083 0.006 0.005 0.003 0.003 0.004 8 6.797 1.850 -0.034 1.652 1.891 1.704 -0.071 -0.142 -0.085 0.006 0.007 0.005 0.007 0.008 9 6.803 1.820 -0.030 1.791 1.708 1.809 -0.110 -0.089 -0.124 0.006 0.005 0.004 0.006 0.007 10 6.802 1.840 -0.031 1.650 1.933 1.687 -0.076 -0.149 -0.082 0.006 0.006 0.004 0.006 0.007 11 6.802 1.852 -0.036 1.680 1.899 1.670 -0.074 -0.142 -0.082 0.006 0.007 0.006 0.007 0.007 12 6.804 1.829 -0.032 1.850 1.686 1.756 -0.137 -0.082 -0.095 0.007 0.009 0.004 0.003 0.006 25 6.824 1.860 -0.046 1.799 1.710 1.777 -0.112 -0.092 -0.108 0.007 0.008 0.007 0.008 0.007 26 6.819 1.858 -0.043 1.743 1.792 1.749 -0.101 -0.114 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.825 1.860 -0.047 1.800 1.709 1.778 -0.112 -0.091 -0.108 0.007 0.008 0.007 0.008 0.007 28 6.819 1.858 -0.044 1.743 1.793 1.750 -0.101 -0.114 -0.101 0.006 0.008 0.006 0.008 0.007 29 6.830 1.858 -0.047 1.798 1.735 1.766 -0.112 -0.098 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.803 1.857 -0.041 1.745 1.750 1.767 -0.100 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.817 1.858 -0.044 1.773 1.763 1.747 -0.107 -0.108 -0.100 0.007 0.008 0.006 0.008 0.006 32 6.827 1.859 -0.046 1.772 1.737 1.786 -0.107 -0.100 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.816 1.858 -0.044 1.772 1.763 1.747 -0.107 -0.108 -0.100 0.007 0.008 0.006 0.008 0.006 34 6.827 1.859 -0.046 1.772 1.736 1.787 -0.107 -0.099 -0.111 0.007 0.008 0.006 0.008 0.007 35 6.854 1.862 -0.052 1.799 1.749 1.780 -0.116 -0.099 -0.110 0.007 0.009 0.007 0.009 0.007 36 6.814 1.859 -0.044 1.751 1.766 1.763 -0.101 -0.109 -0.104 0.006 0.008 0.006 0.008 0.007 49 6.825 1.854 -0.042 1.778 1.746 1.769 -0.107 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.826 1.854 -0.042 1.765 1.762 1.769 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 51 6.832 1.854 -0.043 1.779 1.752 1.772 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.823 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.779 1.752 1.773 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.822 1.855 -0.042 1.765 1.754 1.771 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.822 1.855 -0.042 1.764 1.765 1.761 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.822 1.855 -0.042 1.766 1.753 1.771 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.822 1.855 -0.042 1.764 1.763 1.762 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.823 1.855 -0.042 1.764 1.760 1.768 -0.104 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 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 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 -0.041 1.768 1.745 1.771 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 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 83 6.819 1.855 -0.041 1.768 1.746 1.771 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.766 1.749 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 6.856 1.867 -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 1.737 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 11.197 0.390 0.227 1.979 1.979 1.960 1.976 1.977 0.006 0.008 0.009 0.009 0.006 0.225 0.228 0.218 14 11.165 0.321 0.242 1.970 1.980 1.973 1.980 1.967 0.006 0.004 0.007 0.005 0.007 0.232 0.233 0.236 15 11.197 0.389 0.229 1.979 1.979 1.960 1.976 1.977 0.006 0.008 0.009 0.009 0.006 0.224 0.228 0.218 16 11.164 0.321 0.242 1.970 1.980 1.973 1.980 1.967 0.006 0.004 0.007 0.005 0.007 0.232 0.233 0.236 17 11.158 0.277 0.306 1.982 1.973 1.965 1.981 1.966 0.005 0.008 0.008 0.005 0.002 0.230 0.232 0.219 18 11.193 0.379 0.223 1.967 1.985 1.974 1.980 1.972 0.006 0.003 0.008 0.007 0.007 0.197 0.235 0.250 19 11.201 0.379 0.229 1.971 1.979 1.975 1.982 1.970 0.006 0.006 0.008 0.004 0.006 0.241 0.236 0.209 20 11.151 0.288 0.296 1.969 1.979 1.966 1.975 1.978 0.003 0.006 0.008 0.007 0.005 0.214 0.229 0.228 21 11.200 0.379 0.230 1.970 1.979 1.975 1.982 1.970 0.006 0.006 0.008 0.004 0.006 0.241 0.236 0.209 22 11.151 0.286 0.299 1.969 1.979 1.966 1.975 1.978 0.003 0.006 0.008 0.007 0.005 0.214 0.229 0.229 23 11.146 0.301 0.289 1.982 1.966 1.957 1.980 1.966 0.006 0.009 0.009 0.007 0.005 0.237 0.223 0.211 24 11.211 0.389 0.227 1.970 1.984 1.975 1.977 1.967 0.006 0.003 0.008 0.007 0.006 0.203 0.235 0.254 37 11.182 0.358 0.224 1.978 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.231 0.223 38 11.180 0.340 0.236 1.975 1.980 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.222 0.231 0.239 39 11.172 0.326 0.243 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.234 0.227 40 11.195 0.378 0.213 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.227 0.235 41 11.173 0.327 0.242 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.234 0.228 42 11.195 0.378 0.213 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.227 0.235 43 11.179 0.353 0.227 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.235 44 11.189 0.364 0.222 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.228 0.226 45 11.190 0.362 0.223 1.976 1.980 1.975 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.224 0.230 0.237 46 11.175 0.338 0.235 1.978 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.229 0.227 47 11.177 0.349 0.229 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.221 0.229 0.235 48 11.188 0.361 0.223 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.228 0.226 61 11.168 0.324 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.230 62 11.171 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.235 63 11.169 0.326 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.230 64 11.167 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.234 65 11.169 0.327 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.230 66 11.167 0.322 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.234 67 11.170 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.227 68 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.230 69 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 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 0.229 71 11.174 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.227 72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 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 0.231 91 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 0.227 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 0.227 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 0.228 0.229 0.227 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 0.227 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 0.228 0.229 0.227 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 0.227 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 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 = 1128.000 cgvc: Finished line minimization 2. Mean atomic displacement = 0.0272 * Maximum dynamic memory allocated = 312 MB siesta: ============================== Begin CG move = 11 ============================== outcoor: Atomic coordinates (fractional): 0.45779413 0.43073155 0.38388160 2 1 O 0.48461792 0.91740682 0.37528911 2 2 O 0.95979282 0.18308564 0.38370647 2 3 O 0.98630849 0.66841938 0.37618403 2 4 O 0.67562867 0.18321189 0.38361309 2 5 O 0.64922340 0.66846022 0.37609193 2 6 O 0.81796973 0.39793573 0.38303087 2 7 O 0.81773981 0.91704636 0.37593705 2 8 O 0.17696171 0.43069136 0.38394269 2 9 O 0.15072471 0.91733709 0.37540582 2 10 O 0.31772702 0.16964064 0.37736553 2 11 O 0.31762448 0.64010745 0.38477489 2 12 O 0.63275656 0.34764225 0.36388253 3 13 Zn 0.65134332 0.83625326 0.36567495 3 14 Zn 1.00274287 0.34857320 0.36380203 3 15 Zn 0.98404948 0.83602180 0.36569527 3 16 Zn 0.31779369 0.32104745 0.36205788 3 17 Zn 0.31765967 0.83669088 0.36720803 3 18 Zn 0.47317122 0.07903728 0.36519151 3 19 Zn 0.49418904 0.59265253 0.36199533 3 20 Zn 0.16242243 0.07888704 0.36519416 3 21 Zn 0.14084803 0.59269799 0.36192102 3 22 Zn 0.81743032 0.06969687 0.36081879 3 23 Zn 0.81778990 0.59827892 0.36536319 3 24 Zn 0.64938882 0.33081545 0.32411184 2 25 O 0.65103935 0.82938623 0.32219981 2 26 O 0.98603521 0.33086958 0.32410501 2 27 O 0.98438213 0.82943310 0.32225856 2 28 O 0.31766814 0.33088618 0.32220474 2 29 O 0.31763960 0.82519201 0.32396216 2 30 O 0.48592165 0.08311723 0.32261250 2 31 O 0.48229154 0.57902382 0.32195442 2 32 O 0.14943284 0.08298753 0.32266316 2 33 O 0.15329475 0.57887503 0.32196858 2 34 O 0.81770930 0.08419583 0.32143997 2 35 O 0.81769392 0.57776201 0.32275141 2 36 O 0.81771230 0.41309812 0.30898894 3 37 Zn 0.81770144 0.91162296 0.30920098 3 38 Zn 0.15048716 0.41267573 0.30832752 3 39 Zn 0.15170471 0.91200519 0.30959040 3 40 Zn 0.48489620 0.41255748 0.30832546 3 41 Zn 0.48367463 0.91199017 0.30959495 3 42 Zn 0.65040298 0.16287194 0.30815200 3 43 Zn 0.65227520 0.66395106 0.30841318 3 44 Zn 0.31782574 0.16120063 0.30815265 3 45 Zn 0.31775891 0.66471514 0.30723490 3 46 Zn 0.98508162 0.16293636 0.30825251 3 47 Zn 0.98283269 0.66420542 0.30849031 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 0.31744034 0.50009297 0.39772770 1 133 Al 0.81849519 0.24514082 0.40192856 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -6.5937 D Electric field for dipole correction = -0.000000 0.000000 0.001823 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118088.2055 -118087.6817 -118087.6876 0.2485 -3.9720 Dipole moment in unit cell = -0.0000 0.0000 9.2203 D Electric field for dipole correction = 0.000000 -0.000000 -0.002548 Ry/Bohr/e siesta: 2 -118101.1816 -118086.9638 -118086.9638 0.9348 -3.2195 Dipole moment in unit cell = 0.0000 -0.0000 -5.5509 D Electric field for dipole correction = -0.000000 0.000000 0.001534 Ry/Bohr/e siesta: 3 -118088.0658 -118087.7167 -118087.7559 0.2084 -4.0252 Dipole moment in unit cell = 0.0000 -0.0000 -3.0290 D Electric field for dipole correction = -0.000000 0.000000 0.000837 Ry/Bohr/e siesta: 4 -118087.9201 -118087.7471 -118087.7471 0.0966 -4.2367 Dipole moment in unit cell = 0.0000 -0.0000 -3.4869 D Electric field for dipole correction = -0.000000 0.000000 0.000964 Ry/Bohr/e siesta: 5 -118087.9213 -118087.7520 -118087.7522 0.1138 -4.1891 Dipole moment in unit cell = 0.0000 -0.0000 -3.1946 D Electric field for dipole correction = -0.000000 0.000000 0.000883 Ry/Bohr/e siesta: 6 -118087.9060 -118087.8094 -118087.8095 0.0278 -4.1722 Dipole moment in unit cell = 0.0000 -0.0000 -3.2391 D Electric field for dipole correction = -0.000000 0.000000 0.000895 Ry/Bohr/e siesta: 7 -118087.9050 -118087.8104 -118087.8154 0.0269 -4.1688 Dipole moment in unit cell = 0.0000 -0.0000 -3.2905 D Electric field for dipole correction = -0.000000 0.000000 0.000910 Ry/Bohr/e siesta: 8 -118087.8989 -118087.8509 -118087.8552 0.0106 -4.1960 Dipole moment in unit cell = 0.0000 -0.0000 -3.2251 D Electric field for dipole correction = -0.000000 0.000000 0.000891 Ry/Bohr/e siesta: 9 -118087.8997 -118087.8734 -118087.8745 0.0092 -4.2268 Dipole moment in unit cell = 0.0000 -0.0000 -3.2246 D Electric field for dipole correction = -0.000000 0.000000 0.000891 Ry/Bohr/e siesta: 10 -118087.8974 -118087.8844 -118087.8848 0.0061 -4.2232 Dipole moment in unit cell = 0.0000 -0.0000 -3.2150 D Electric field for dipole correction = -0.000000 0.000000 0.000889 Ry/Bohr/e siesta: 11 -118087.8959 -118087.8892 -118087.8896 0.0032 -4.2110 Dipole moment in unit cell = 0.0000 -0.0000 -3.2105 D Electric field for dipole correction = -0.000000 0.000000 0.000887 Ry/Bohr/e siesta: 12 -118087.8958 -118087.8898 -118087.8904 0.0028 -4.2120 Dipole moment in unit cell = 0.0000 -0.0000 -3.1609 D Electric field for dipole correction = -0.000000 0.000000 0.000874 Ry/Bohr/e siesta: 13 -118087.8956 -118087.8930 -118087.8937 0.0014 -4.2143 Dipole moment in unit cell = 0.0000 -0.0000 -3.1665 D Electric field for dipole correction = -0.000000 0.000000 0.000875 Ry/Bohr/e siesta: 14 -118087.8956 -118087.8937 -118087.8944 0.0019 -4.2137 Dipole moment in unit cell = 0.0000 -0.0000 -3.1640 D Electric field for dipole correction = -0.000000 0.000000 0.000875 Ry/Bohr/e siesta: 15 -118087.8955 -118087.8944 -118087.8951 0.0004 -4.2124 Dipole moment in unit cell = 0.0000 -0.0000 -3.1627 D Electric field for dipole correction = -0.000000 0.000000 0.000874 Ry/Bohr/e siesta: E_KS(eV) = -118087.8947 siesta: Atomic forces (eV/Ang): 1 1.574748 -1.137368 -0.444317 2 0.073835 -0.165820 0.326542 3 0.853909 -0.095176 0.164683 4 -0.187239 -0.152581 0.393011 5 -0.720966 -0.051978 0.254521 6 0.162977 -0.146349 0.395641 7 -0.014188 -0.451346 0.670500 8 -0.001815 0.016629 0.343517 9 -1.556556 -1.116421 -0.456882 10 -0.072763 -0.172263 0.325029 11 0.003890 -0.146648 0.516762 12 -0.002999 1.809699 -0.454920 13 0.319892 -0.305043 1.206695 14 0.007599 0.014891 0.121890 15 -0.317230 -0.427896 1.262123 16 0.011134 0.070123 0.125847 17 -0.016177 0.088543 0.146526 18 -0.005621 -0.113199 0.237397 19 0.593754 0.044398 0.441723 20 -0.062390 0.345812 0.111427 21 -0.613997 0.057804 0.450387 22 0.138434 0.346628 0.146747 23 0.023753 0.590396 1.379562 24 -0.011065 -0.519686 0.420722 25 -0.069953 -0.018226 -0.099398 26 -0.007562 -0.013287 -0.096171 27 0.067750 -0.011611 -0.103962 28 0.006535 0.006063 -0.095306 29 -0.000801 0.006310 -0.307197 30 0.003548 0.028648 0.015080 31 -0.051831 0.087269 0.126931 32 -0.017732 -0.138716 -0.269416 33 0.091018 0.097275 0.117191 34 -0.002892 -0.104481 -0.295480 35 -0.011014 0.120238 -0.538730 36 -0.006038 -0.093457 0.097689 37 -0.006199 -0.032977 -0.076608 38 0.003990 -0.130367 -0.107242 39 0.115056 0.038637 -0.287636 40 0.015322 -0.051270 0.026978 41 -0.102583 0.081461 -0.263239 42 -0.013080 -0.047676 0.031761 43 -0.163080 0.098342 -0.439764 44 -0.004785 0.033983 -0.061828 45 -0.042937 0.082216 -0.269804 46 -0.006083 0.059002 0.014825 47 0.156372 0.079225 -0.400336 48 0.053688 0.001578 -0.041654 49 -0.001927 -0.158703 0.469174 50 -0.000481 0.107701 0.131407 51 -0.021434 -0.055072 0.147008 52 0.079225 0.056047 0.342820 53 0.023239 -0.057716 0.142941 54 -0.077841 0.049891 0.339477 55 0.008352 0.177222 0.539551 56 -0.031187 -0.149450 0.414343 57 -0.014258 0.174049 0.464943 58 0.027985 -0.159597 0.344806 59 -0.000996 0.105572 0.465764 60 0.000059 -0.097656 0.097519 61 -0.010462 -0.143188 -0.080145 62 -0.007933 0.173214 -0.069525 63 -0.014635 -0.117584 -0.077013 64 0.086911 0.145922 -0.136493 65 0.034280 -0.121434 -0.070627 66 -0.072206 0.142766 -0.126796 67 -0.003916 -0.119924 -0.295852 68 -0.001844 0.105591 -0.171177 69 -0.007837 -0.089125 -0.336724 70 -0.012986 0.023522 -0.065869 71 0.015206 -0.085735 -0.344902 72 0.017624 0.027378 -0.069149 73 0.001177 0.046571 0.027785 74 -0.000656 -0.038203 0.032330 75 0.005072 0.041122 0.031301 76 -0.009212 -0.030460 0.055259 77 -0.001697 0.040634 0.026637 78 0.014721 -0.032151 0.045966 79 0.000594 0.015385 0.127218 80 0.000522 -0.018788 0.038229 81 0.002623 0.010820 0.119088 82 0.005267 -0.005923 0.022789 83 -0.000515 0.010592 0.125167 84 -0.004197 -0.008159 0.029883 85 -0.000467 0.005719 0.041529 86 -0.004546 0.064940 0.066026 87 -0.002186 0.009302 0.052398 88 -0.003763 0.062422 0.049795 89 0.000521 0.003959 0.048033 90 0.005336 0.064332 0.072175 91 -0.001064 0.003989 -0.158556 92 -0.005818 -0.036938 -0.121345 93 0.000699 0.008043 -0.161275 94 0.001104 -0.040042 -0.117558 95 -0.000561 0.001406 -0.166939 96 0.004186 -0.031944 -0.118415 97 0.000254 0.031391 0.173901 98 0.001083 0.013416 0.166998 99 0.000184 0.031982 0.173109 100 0.001381 0.013634 0.165600 101 0.000096 0.030798 0.172929 102 -0.000827 0.013007 0.166156 103 0.002080 -0.025147 0.036927 104 0.002122 -0.014926 0.018550 105 -0.001626 -0.024408 0.037186 106 -0.001804 -0.014555 0.017371 107 -0.000066 -0.023345 0.038336 108 0.000907 -0.013807 0.020944 109 0.000562 -0.175749 -0.173690 110 0.000667 -0.158436 -0.174897 111 -0.000638 -0.174769 -0.173956 112 -0.000721 -0.157804 -0.174448 113 -0.000997 -0.174250 -0.174578 114 -0.000863 -0.159219 -0.173729 115 -0.001103 0.064126 -0.209819 116 -0.001505 0.072098 -0.201759 117 0.000327 0.063777 -0.208644 118 -0.000355 0.070360 -0.202711 119 0.000472 0.061717 -0.211002 120 -0.000002 0.071823 -0.202376 121 -0.000359 0.068417 -0.340797 122 -0.000335 0.064686 -0.339707 123 0.000018 0.069255 -0.335481 124 0.000250 0.065633 -0.336474 125 0.000207 0.067836 -0.348720 126 0.000270 0.063378 -0.351051 127 -0.000064 -0.029889 -0.204813 128 0.000026 -0.030247 -0.207522 129 0.000039 -0.030770 -0.209804 130 -0.000043 -0.030740 -0.209695 131 0.000042 -0.028763 -0.196510 132 -0.000048 -0.028626 -0.195919 133 -0.013641 0.032152 0.119870 134 -0.141217 1.012133 -3.359570 ---------------------------------------- Tot 0.052477 -0.672186 -0.624982 ---------------------------------------- Max 3.359570 Res 0.316961 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.359570 constrained Stress-tensor-Voigt (kbar): -21.85 -20.62 -11.32 0.04 -0.44 0.05 (Free)E + p*V (eV/cell) -118028.5721 Target enthalpy (eV/cell) -118087.8954 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 1.963 0.461 0.040 0.224 0.232 0.228 0.091 0.068 0.087 0.133 0.097 0.081 0.091 0.130 134 2.129 0.695 0.026 0.250 0.246 0.244 0.090 0.046 0.090 0.109 0.068 0.076 0.077 0.115 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.791 1.817 -0.027 1.785 1.711 1.788 -0.107 -0.087 -0.117 0.006 0.005 0.004 0.006 0.007 2 6.805 1.839 -0.032 1.649 1.937 1.690 -0.076 -0.150 -0.082 0.006 0.006 0.004 0.006 0.007 3 6.726 1.826 -0.020 1.740 1.646 1.782 -0.094 -0.074 -0.105 0.005 0.004 0.004 0.006 0.006 4 6.796 1.847 -0.033 1.681 1.908 1.660 -0.085 -0.143 -0.071 0.007 0.007 0.005 0.007 0.006 5 6.723 1.826 -0.020 1.738 1.647 1.778 -0.093 -0.074 -0.104 0.005 0.004 0.004 0.006 0.006 6 6.796 1.847 -0.032 1.681 1.910 1.659 -0.085 -0.143 -0.071 0.007 0.007 0.005 0.007 0.006 7 6.690 1.833 -0.020 1.754 1.668 1.689 -0.094 -0.076 -0.086 0.006 0.006 0.003 0.003 0.005 8 6.796 1.851 -0.034 1.650 1.898 1.700 -0.073 -0.144 -0.084 0.006 0.006 0.005 0.007 0.007 9 6.790 1.816 -0.027 1.785 1.711 1.787 -0.106 -0.087 -0.117 0.006 0.005 0.004 0.006 0.007 10 6.805 1.840 -0.032 1.649 1.936 1.690 -0.076 -0.150 -0.082 0.006 0.006 0.004 0.006 0.007 11 6.797 1.853 -0.036 1.678 1.900 1.667 -0.073 -0.142 -0.082 0.006 0.007 0.005 0.007 0.007 12 6.782 1.826 -0.027 1.814 1.684 1.752 -0.126 -0.080 -0.092 0.008 0.009 0.004 0.003 0.006 25 6.813 1.859 -0.044 1.794 1.705 1.773 -0.109 -0.093 -0.106 0.007 0.007 0.006 0.007 0.006 26 6.819 1.858 -0.044 1.743 1.794 1.748 -0.101 -0.114 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.814 1.859 -0.044 1.794 1.705 1.774 -0.109 -0.093 -0.106 0.007 0.007 0.006 0.007 0.006 28 6.820 1.858 -0.044 1.743 1.794 1.749 -0.100 -0.114 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.828 1.858 -0.046 1.797 1.732 1.766 -0.111 -0.098 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.803 1.857 -0.041 1.744 1.751 1.768 -0.100 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.814 1.858 -0.044 1.773 1.758 1.747 -0.107 -0.107 -0.099 0.007 0.008 0.006 0.007 0.006 32 6.826 1.859 -0.046 1.772 1.735 1.786 -0.106 -0.100 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.814 1.858 -0.044 1.773 1.758 1.748 -0.107 -0.107 -0.100 0.007 0.008 0.006 0.007 0.006 34 6.826 1.859 -0.046 1.772 1.734 1.787 -0.106 -0.099 -0.111 0.007 0.008 0.006 0.008 0.007 35 6.844 1.862 -0.050 1.795 1.750 1.772 -0.114 -0.102 -0.106 0.007 0.009 0.006 0.008 0.007 36 6.812 1.858 -0.043 1.751 1.763 1.763 -0.100 -0.109 -0.104 0.006 0.007 0.006 0.008 0.007 49 6.826 1.854 -0.042 1.778 1.748 1.769 -0.107 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.827 1.854 -0.042 1.766 1.763 1.768 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 51 6.834 1.854 -0.043 1.780 1.753 1.773 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.823 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.834 1.854 -0.043 1.780 1.753 1.774 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.824 1.855 -0.042 1.766 1.756 1.771 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.822 1.855 -0.042 1.764 1.764 1.761 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.824 1.855 -0.042 1.766 1.756 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.822 1.855 -0.042 1.765 1.763 1.762 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.824 1.855 -0.042 1.765 1.759 1.769 -0.104 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.768 1.745 1.771 -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 -0.041 1.768 1.745 1.771 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 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 83 6.819 1.855 -0.041 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 1.749 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 6.856 1.867 -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 11.190 0.385 0.228 1.978 1.980 1.964 1.976 1.977 0.006 0.008 0.009 0.009 0.006 0.221 0.228 0.215 14 11.166 0.320 0.242 1.972 1.980 1.973 1.980 1.968 0.006 0.004 0.007 0.005 0.007 0.231 0.234 0.237 15 11.189 0.383 0.229 1.978 1.980 1.964 1.976 1.977 0.006 0.008 0.009 0.009 0.006 0.221 0.228 0.215 16 11.166 0.320 0.242 1.972 1.980 1.974 1.980 1.968 0.006 0.004 0.007 0.005 0.007 0.231 0.234 0.237 17 11.164 0.284 0.304 1.982 1.973 1.966 1.981 1.966 0.005 0.008 0.008 0.005 0.002 0.230 0.234 0.217 18 11.193 0.377 0.223 1.968 1.985 1.974 1.981 1.972 0.006 0.003 0.008 0.007 0.007 0.197 0.235 0.250 19 11.202 0.384 0.227 1.971 1.979 1.976 1.982 1.969 0.006 0.006 0.008 0.004 0.006 0.240 0.237 0.206 20 11.159 0.297 0.294 1.970 1.979 1.967 1.975 1.978 0.003 0.006 0.008 0.007 0.005 0.212 0.231 0.229 21 11.202 0.384 0.227 1.971 1.979 1.976 1.982 1.970 0.006 0.006 0.008 0.004 0.006 0.240 0.237 0.206 22 11.159 0.295 0.296 1.969 1.979 1.966 1.975 1.978 0.003 0.006 0.008 0.007 0.005 0.212 0.231 0.230 23 11.160 0.325 0.275 1.982 1.970 1.963 1.980 1.967 0.006 0.008 0.008 0.006 0.005 0.233 0.225 0.207 24 11.212 0.389 0.228 1.970 1.984 1.975 1.978 1.968 0.006 0.003 0.008 0.007 0.006 0.199 0.236 0.255 37 11.181 0.357 0.224 1.978 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.231 0.224 38 11.179 0.340 0.236 1.975 1.981 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.222 0.230 0.238 39 11.169 0.321 0.245 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.234 0.228 40 11.196 0.378 0.213 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.227 0.234 41 11.170 0.322 0.244 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.234 0.228 42 11.196 0.378 0.213 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.227 0.235 43 11.176 0.348 0.229 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.222 0.229 0.235 44 11.190 0.364 0.222 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.228 0.226 45 11.188 0.361 0.224 1.976 1.980 1.975 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.224 0.230 0.236 46 11.176 0.337 0.236 1.977 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.230 0.227 47 11.174 0.345 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.222 0.229 0.235 48 11.189 0.362 0.223 1.977 1.980 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.228 0.226 61 11.167 0.323 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.230 62 11.171 0.327 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.234 63 11.169 0.326 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 64 11.167 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.234 65 11.170 0.326 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 66 11.167 0.322 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.233 67 11.170 0.336 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.227 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 0.229 0.230 0.230 69 11.174 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.227 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 0.229 71 11.174 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.227 72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 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 0.231 91 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 0.227 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 0.227 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 0.228 0.229 0.227 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 0.227 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 0.228 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 0.201 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 = 1128.000 * Maximum dynamic memory allocated = 314 MB siesta: ============================== Begin CG move = 12 ============================== outcoor: Atomic coordinates (fractional): 0.46050604 0.42890405 0.38395292 2 1 O 0.48506267 0.91693145 0.37542660 2 2 O 0.95925272 0.18411007 0.38420653 2 3 O 0.98584742 0.66831329 0.37639120 2 4 O 0.67635274 0.18425693 0.38412836 2 5 O 0.64967754 0.66837057 0.37628785 2 6 O 0.81799567 0.39609756 0.38355659 2 7 O 0.81776902 0.91517052 0.37627272 2 8 O 0.17376414 0.42862764 0.38396850 2 9 O 0.15026517 0.91680307 0.37554357 2 10 O 0.31772723 0.16976293 0.37765570 2 11 O 0.31759914 0.64359425 0.38480402 2 12 O 0.63302572 0.34741650 0.36470258 3 13 Zn 0.65116862 0.83633628 0.36576161 3 14 Zn 1.00246616 0.34820480 0.36465872 3 15 Zn 0.98427902 0.83626710 0.36578240 3 16 Zn 0.31780228 0.32128757 0.36218740 3 17 Zn 0.31762051 0.83667508 0.36728594 3 18 Zn 0.47458640 0.07865025 0.36538141 3 19 Zn 0.49427944 0.59315391 0.36204986 3 20 Zn 0.16099324 0.07850791 0.36538432 3 21 Zn 0.14100879 0.59319287 0.36198114 3 22 Zn 0.81747101 0.07205966 0.36139629 3 23 Zn 0.81769306 0.59749733 0.36557193 3 24 Zn 0.64942017 0.33058752 0.32370689 2 25 O 0.65112748 0.82945744 0.32212958 2 26 O 0.98601016 0.33063193 0.32367885 2 27 O 0.98428854 0.82954843 0.32219003 2 28 O 0.31764229 0.33098670 0.32196340 2 29 O 0.31764522 0.82517110 0.32396125 2 30 O 0.48600467 0.08343707 0.32263613 2 31 O 0.48220183 0.57851419 0.32176115 2 32 O 0.14947320 0.08334609 0.32267971 2 33 O 0.15333052 0.57844539 0.32176189 2 34 O 0.81770335 0.08497059 0.32074705 2 35 O 0.81769145 0.57730325 0.32276204 2 36 O 0.81768514 0.41327944 0.30893404 3 37 Zn 0.81771017 0.91091519 0.30911095 3 38 Zn 0.15100190 0.41302386 0.30817154 3 39 Zn 0.15173575 0.91171659 0.30959989 3 40 Zn 0.48441731 0.41302168 0.30817899 3 41 Zn 0.48364393 0.91169163 0.30960635 3 42 Zn 0.65005244 0.16295488 0.30797608 3 43 Zn 0.65222839 0.66409899 0.30837943 3 44 Zn 0.31767306 0.16136498 0.30803267 3 45 Zn 0.31775847 0.66483219 0.30722269 3 46 Zn 0.98540275 0.16299101 0.30809354 3 47 Zn 0.98298485 0.66427722 0.30845762 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 0.31796027 0.49956755 0.39721535 1 133 Al 0.81828220 0.24588192 0.39985779 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.8791 D Electric field for dipole correction = -0.000000 0.000000 0.001625 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118088.6868 -118088.4052 -118088.4059 0.1878 -4.0152 Dipole moment in unit cell = -0.0000 0.0000 6.5093 D Electric field for dipole correction = 0.000000 -0.000000 -0.001799 Ry/Bohr/e siesta: 2 -118096.8196 -118087.8668 -118087.8668 0.8784 -3.5810 Dipole moment in unit cell = 0.0000 -0.0000 -5.2661 D Electric field for dipole correction = -0.000000 0.000000 0.001456 Ry/Bohr/e siesta: 3 -118088.6123 -118088.4193 -118088.4577 0.1674 -4.0499 Dipole moment in unit cell = 0.0000 -0.0000 -3.0285 D Electric field for dipole correction = -0.000000 0.000000 0.000837 Ry/Bohr/e siesta: 4 -118088.4883 -118088.4265 -118088.4265 0.0863 -4.2026 Dipole moment in unit cell = 0.0000 -0.0000 -3.1979 D Electric field for dipole correction = -0.000000 0.000000 0.000884 Ry/Bohr/e siesta: 5 -118088.4843 -118088.4300 -118088.4301 0.0867 -4.1839 Dipole moment in unit cell = 0.0000 -0.0000 -3.0496 D Electric field for dipole correction = -0.000000 0.000000 0.000843 Ry/Bohr/e siesta: 6 -118088.4760 -118088.4295 -118088.4295 0.0255 -4.1199 Dipole moment in unit cell = 0.0000 -0.0000 -3.0799 D Electric field for dipole correction = -0.000000 0.000000 0.000851 Ry/Bohr/e siesta: 7 -118088.4745 -118088.4309 -118088.4311 0.0249 -4.1199 Dipole moment in unit cell = 0.0000 -0.0000 -3.1649 D Electric field for dipole correction = -0.000000 0.000000 0.000875 Ry/Bohr/e siesta: 8 -118088.4677 -118088.4507 -118088.4509 0.0047 -4.1585 Dipole moment in unit cell = 0.0000 -0.0000 -3.1743 D Electric field for dipole correction = -0.000000 0.000000 0.000877 Ry/Bohr/e siesta: 9 -118088.4674 -118088.4512 -118088.4512 0.0042 -4.1570 Dipole moment in unit cell = 0.0000 -0.0000 -3.0888 D Electric field for dipole correction = -0.000000 0.000000 0.000854 Ry/Bohr/e siesta: 10 -118088.4656 -118088.4586 -118088.4586 0.0030 -4.1607 Dipole moment in unit cell = 0.0000 -0.0000 -3.0891 D Electric field for dipole correction = -0.000000 0.000000 0.000854 Ry/Bohr/e siesta: 11 -118088.4655 -118088.4590 -118088.4590 0.0027 -4.1606 Dipole moment in unit cell = 0.0000 -0.0000 -3.0667 D Electric field for dipole correction = -0.000000 0.000000 0.000848 Ry/Bohr/e siesta: 12 -118088.4655 -118088.4618 -118088.4619 0.0008 -4.1607 Dipole moment in unit cell = 0.0000 -0.0000 -3.0714 D Electric field for dipole correction = -0.000000 0.000000 0.000849 Ry/Bohr/e siesta: 13 -118088.4654 -118088.4632 -118088.4633 0.0004 -4.1590 Dipole moment in unit cell = 0.0000 -0.0000 -3.0664 D Electric field for dipole correction = -0.000000 0.000000 0.000848 Ry/Bohr/e siesta: E_KS(eV) = -118088.4638 siesta: Atomic forces (eV/Ang): 1 1.101096 -0.712009 -0.296189 2 -0.051618 -0.097627 0.358431 3 1.563212 -0.538228 -0.292942 4 -0.089610 -0.233978 0.326644 5 -1.442437 -0.484563 -0.195669 6 0.061126 -0.228809 0.358012 7 -0.037348 -0.119710 0.546933 8 -0.015100 0.696483 0.083491 9 -0.829424 -0.571162 -0.223523 10 0.062312 -0.077890 0.357776 11 0.008662 -0.256701 0.397571 12 0.004163 0.695312 -0.253636 13 0.107134 -0.169128 0.409503 14 0.105592 -0.054851 0.007425 15 -0.092289 -0.288902 0.396096 16 -0.102670 -0.062193 0.012439 17 -0.036792 -0.176254 -0.192694 18 0.006800 -0.051367 0.191619 19 0.211072 0.156665 0.323191 20 0.040005 0.480930 -0.114805 21 -0.233523 0.160189 0.339025 22 -0.019767 0.461418 -0.055628 23 0.024592 -0.414439 0.509318 24 0.029920 -0.318432 0.222009 25 -0.146002 0.081784 0.612268 26 -0.051373 -0.059092 -0.011844 27 0.136759 0.092945 0.629338 28 0.052008 -0.046831 -0.016874 29 0.011145 -0.018648 0.023170 30 0.003360 0.023474 0.075939 31 -0.104296 0.025771 0.218448 32 -0.008027 0.014129 -0.000358 33 0.113487 0.022265 0.220479 34 -0.000284 0.029193 -0.023613 35 -0.015501 -0.125407 0.324301 36 -0.007815 0.035198 0.195889 37 0.002688 -0.131490 -0.078728 38 0.002290 0.093353 -0.051565 39 -0.040187 -0.120518 -0.259521 40 0.000597 0.065288 0.001572 41 0.036172 -0.121890 -0.244155 42 -0.002351 0.072283 0.008710 43 -0.157076 0.112178 -0.472965 44 0.035760 -0.006874 -0.071817 45 0.004729 0.031978 -0.233041 46 -0.006461 0.058256 -0.010081 47 0.162032 0.104432 -0.419873 48 -0.000579 -0.023803 -0.032633 49 -0.003217 -0.136546 0.406234 50 -0.001115 0.082068 0.082507 51 -0.008158 -0.042320 0.049780 52 0.086498 0.051585 0.357840 53 0.011197 -0.045160 0.051442 54 -0.084531 0.045053 0.354780 55 -0.016739 0.175428 0.434414 56 -0.033141 -0.146625 0.416203 57 0.011316 0.170480 0.361446 58 0.028980 -0.156467 0.345128 59 -0.000885 0.102512 0.435054 60 0.001051 -0.092301 0.101257 61 -0.009262 -0.135352 -0.057728 62 -0.007324 0.152873 -0.074243 63 0.000471 -0.111710 -0.083839 64 0.088148 0.138996 -0.146913 65 0.017582 -0.115075 -0.078417 66 -0.073894 0.135494 -0.136156 67 -0.004040 -0.114733 -0.306784 68 -0.001731 0.109080 -0.180965 69 -0.019702 -0.094880 -0.323636 70 -0.020384 0.030373 -0.072758 71 0.027356 -0.090277 -0.333583 72 0.024942 0.034987 -0.076628 73 0.000949 0.043991 0.022892 74 -0.000814 -0.033863 0.031851 75 0.001826 0.038706 0.030902 76 -0.009962 -0.028048 0.058410 77 0.001673 0.038096 0.025806 78 0.015609 -0.029695 0.048913 79 0.000745 0.014782 0.128410 80 0.000538 -0.019935 0.041906 81 0.004764 0.012575 0.113576 82 0.007318 -0.007436 0.024151 83 -0.002816 0.012197 0.119977 84 -0.006322 -0.009717 0.031365 85 -0.002098 0.006704 0.044833 86 -0.005897 0.064761 0.064589 87 -0.002328 0.008716 0.051005 88 -0.003837 0.062033 0.047717 89 0.002307 0.004906 0.051018 90 0.006752 0.064137 0.070558 91 -0.003445 0.001545 -0.158183 92 -0.006711 -0.035171 -0.122299 93 0.000807 0.005843 -0.158558 94 0.001164 -0.037045 -0.116633 95 0.001705 -0.001061 -0.166682 96 0.005018 -0.030303 -0.119415 97 0.000290 0.031388 0.173510 98 0.001087 0.013589 0.167870 99 0.000579 0.031631 0.171878 100 0.001716 0.013771 0.165804 101 -0.000307 0.030474 0.171772 102 -0.001165 0.013146 0.166387 103 0.002037 -0.024542 0.035954 104 0.002111 -0.015655 0.018332 105 -0.002036 -0.023763 0.037033 106 -0.002047 -0.015094 0.017635 107 0.000398 -0.022693 0.038160 108 0.001151 -0.014364 0.021152 109 0.000825 -0.175165 -0.173416 110 0.000937 -0.158785 -0.175218 111 -0.000930 -0.174203 -0.173647 112 -0.001007 -0.158163 -0.174752 113 -0.000974 -0.173770 -0.173947 114 -0.000851 -0.159818 -0.173767 115 -0.001385 0.063864 -0.209381 116 -0.001695 0.072188 -0.201800 117 0.000628 0.063531 -0.208228 118 -0.000141 0.070444 -0.202764 119 0.000460 0.061504 -0.211060 120 -0.000028 0.072033 -0.202688 121 -0.000439 0.068516 -0.340750 122 -0.000402 0.064707 -0.339461 123 0.000018 0.069302 -0.335510 124 0.000258 0.065662 -0.336287 125 0.000289 0.067931 -0.348680 126 0.000350 0.063392 -0.350804 127 -0.000067 -0.029877 -0.205026 128 0.000016 -0.030284 -0.207707 129 0.000038 -0.030788 -0.210019 130 -0.000043 -0.030795 -0.209885 131 0.000044 -0.028753 -0.196723 132 -0.000037 -0.028666 -0.196103 133 -0.249407 0.362521 -0.116869 134 -0.122962 1.513130 -1.547259 ---------------------------------------- Tot 0.043856 -0.385529 -0.748271 ---------------------------------------- Max 1.563212 Res 0.239522 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.563212 constrained Stress-tensor-Voigt (kbar): -22.63 -20.51 -10.58 0.07 -0.72 0.08 (Free)E + p*V (eV/cell) -118029.2136 Target enthalpy (eV/cell) -118088.4639 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 2.014 0.492 0.037 0.221 0.236 0.225 0.100 0.069 0.092 0.135 0.099 0.080 0.094 0.133 134 2.055 0.571 0.034 0.243 0.237 0.233 0.097 0.056 0.089 0.122 0.078 0.080 0.089 0.127 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.782 1.814 -0.025 1.781 1.715 1.771 -0.104 -0.086 -0.112 0.006 0.005 0.004 0.006 0.007 2 6.807 1.839 -0.032 1.648 1.938 1.691 -0.076 -0.150 -0.082 0.006 0.006 0.004 0.006 0.007 3 6.761 1.828 -0.026 1.748 1.675 1.799 -0.098 -0.077 -0.115 0.006 0.004 0.004 0.007 0.007 4 6.794 1.848 -0.032 1.681 1.908 1.658 -0.085 -0.143 -0.070 0.007 0.007 0.005 0.007 0.006 5 6.760 1.829 -0.026 1.746 1.676 1.796 -0.098 -0.077 -0.114 0.006 0.004 0.004 0.007 0.007 6 6.795 1.847 -0.032 1.681 1.910 1.658 -0.085 -0.143 -0.070 0.007 0.007 0.005 0.007 0.006 7 6.719 1.831 -0.024 1.772 1.691 1.693 -0.103 -0.079 -0.089 0.006 0.006 0.003 0.003 0.005 8 6.792 1.851 -0.034 1.649 1.899 1.694 -0.075 -0.144 -0.081 0.006 0.006 0.005 0.007 0.007 9 6.775 1.812 -0.023 1.779 1.714 1.763 -0.103 -0.086 -0.109 0.006 0.005 0.004 0.006 0.007 10 6.806 1.840 -0.032 1.648 1.937 1.691 -0.076 -0.150 -0.082 0.006 0.006 0.004 0.006 0.007 11 6.791 1.854 -0.035 1.675 1.900 1.664 -0.073 -0.142 -0.083 0.006 0.007 0.005 0.007 0.006 12 6.758 1.823 -0.022 1.775 1.685 1.747 -0.114 -0.078 -0.090 0.008 0.008 0.004 0.003 0.007 25 6.803 1.858 -0.042 1.789 1.699 1.769 -0.107 -0.093 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.743 1.795 1.748 -0.100 -0.115 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.804 1.858 -0.042 1.789 1.701 1.769 -0.107 -0.094 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.820 1.858 -0.044 1.743 1.795 1.748 -0.100 -0.115 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.826 1.858 -0.046 1.796 1.730 1.767 -0.111 -0.098 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.803 1.857 -0.041 1.744 1.751 1.768 -0.100 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.811 1.858 -0.043 1.773 1.754 1.748 -0.106 -0.106 -0.099 0.007 0.008 0.006 0.007 0.006 32 6.824 1.859 -0.046 1.772 1.733 1.787 -0.106 -0.100 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.812 1.858 -0.043 1.773 1.754 1.748 -0.106 -0.106 -0.099 0.007 0.008 0.006 0.007 0.006 34 6.825 1.859 -0.046 1.772 1.732 1.787 -0.106 -0.099 -0.111 0.007 0.008 0.006 0.008 0.007 35 6.834 1.861 -0.048 1.792 1.748 1.764 -0.112 -0.104 -0.103 0.007 0.008 0.006 0.008 0.007 36 6.810 1.858 -0.043 1.751 1.760 1.763 -0.100 -0.108 -0.104 0.006 0.007 0.006 0.008 0.006 49 6.827 1.854 -0.043 1.777 1.750 1.769 -0.107 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.828 1.854 -0.042 1.766 1.764 1.768 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 51 6.836 1.854 -0.043 1.780 1.754 1.774 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.836 1.854 -0.043 1.780 1.754 1.774 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.826 1.855 -0.042 1.766 1.759 1.771 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.823 1.855 -0.042 1.765 1.764 1.762 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.826 1.854 -0.042 1.766 1.758 1.772 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 58 6.823 1.855 -0.042 1.765 1.763 1.762 -0.105 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.825 1.855 -0.043 1.766 1.759 1.770 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.768 1.745 1.771 -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 -0.041 1.768 1.746 1.771 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 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 83 6.819 1.855 -0.041 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 1.749 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 6.856 1.867 -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 11.184 0.378 0.231 1.978 1.980 1.968 1.976 1.977 0.006 0.007 0.009 0.008 0.006 0.218 0.230 0.212 14 11.166 0.319 0.242 1.972 1.980 1.974 1.980 1.969 0.006 0.004 0.007 0.005 0.007 0.231 0.235 0.237 15 11.183 0.376 0.232 1.977 1.980 1.968 1.976 1.977 0.006 0.007 0.009 0.008 0.006 0.218 0.230 0.213 16 11.166 0.318 0.243 1.972 1.980 1.974 1.980 1.969 0.006 0.004 0.007 0.005 0.007 0.231 0.235 0.237 17 11.169 0.290 0.302 1.983 1.973 1.967 1.980 1.966 0.005 0.007 0.008 0.006 0.002 0.230 0.236 0.215 18 11.191 0.374 0.224 1.969 1.984 1.974 1.981 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.236 0.250 19 11.204 0.388 0.225 1.972 1.979 1.976 1.983 1.969 0.006 0.006 0.008 0.004 0.006 0.239 0.237 0.204 20 11.166 0.305 0.292 1.970 1.979 1.967 1.975 1.978 0.003 0.006 0.008 0.007 0.005 0.209 0.232 0.230 21 11.203 0.388 0.225 1.972 1.979 1.976 1.982 1.969 0.006 0.006 0.008 0.004 0.006 0.239 0.237 0.204 22 11.167 0.304 0.293 1.970 1.979 1.967 1.975 1.978 0.003 0.006 0.008 0.007 0.005 0.210 0.232 0.230 23 11.174 0.346 0.265 1.982 1.972 1.967 1.981 1.968 0.006 0.008 0.008 0.006 0.004 0.230 0.227 0.203 24 11.211 0.389 0.229 1.969 1.984 1.975 1.978 1.968 0.006 0.003 0.008 0.007 0.006 0.195 0.236 0.256 37 11.180 0.355 0.224 1.977 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.231 0.225 38 11.177 0.340 0.235 1.975 1.981 1.975 1.980 1.975 0.005 0.004 0.006 0.005 0.006 0.223 0.230 0.237 39 11.167 0.317 0.247 1.977 1.980 1.972 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.234 0.228 40 11.196 0.379 0.213 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.227 0.234 41 11.167 0.318 0.246 1.977 1.980 1.972 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.234 0.229 42 11.196 0.379 0.213 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.227 0.234 43 11.173 0.343 0.231 1.975 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.223 0.230 0.235 44 11.191 0.365 0.222 1.977 1.980 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.229 0.226 45 11.187 0.360 0.224 1.976 1.980 1.975 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.224 0.230 0.236 46 11.176 0.336 0.236 1.977 1.978 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.235 0.231 0.227 47 11.171 0.340 0.233 1.975 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.223 0.230 0.235 48 11.190 0.363 0.223 1.977 1.980 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.005 0.236 0.229 0.226 61 11.165 0.322 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.230 62 11.171 0.327 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.234 63 11.169 0.325 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 64 11.167 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.233 65 11.170 0.326 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 66 11.167 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.233 67 11.169 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.227 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 0.229 0.230 0.230 69 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.227 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 0.230 0.228 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.227 72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.233 0.232 90 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 0.231 91 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 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 0.227 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 0.228 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 0.227 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 0.201 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 = 1128.000 * Maximum dynamic memory allocated = 316 MB siesta: ============================== Begin CG move = 13 ============================== outcoor: Atomic coordinates (fractional): 0.46321795 0.42707655 0.38402424 2 1 O 0.48550742 0.91645609 0.37556409 2 2 O 0.95871262 0.18513450 0.38470659 2 3 O 0.98538636 0.66820721 0.37659838 2 4 O 0.67707680 0.18530197 0.38464362 2 5 O 0.65013168 0.66828092 0.37648377 2 6 O 0.81802161 0.39425939 0.38408231 2 7 O 0.81779822 0.91329468 0.37660838 2 8 O 0.17056657 0.42656392 0.38399432 2 9 O 0.14980563 0.91626904 0.37568132 2 10 O 0.31772745 0.16988523 0.37794586 2 11 O 0.31757379 0.64708105 0.38483314 2 12 O 0.63329489 0.34719075 0.36552263 3 13 Zn 0.65099391 0.83641930 0.36584826 3 14 Zn 1.00218944 0.34783641 0.36551541 3 15 Zn 0.98450856 0.83651240 0.36586953 3 16 Zn 0.31781087 0.32152769 0.36231693 3 17 Zn 0.31758135 0.83665927 0.36736385 3 18 Zn 0.47600158 0.07826321 0.36557131 3 19 Zn 0.49436983 0.59365528 0.36210439 3 20 Zn 0.15956406 0.07812878 0.36557448 3 21 Zn 0.14116955 0.59368775 0.36204126 3 22 Zn 0.81751170 0.07442245 0.36197379 3 23 Zn 0.81759622 0.59671574 0.36578067 3 24 Zn 0.64945151 0.33035960 0.32330195 2 25 O 0.65121562 0.82952865 0.32205934 2 26 O 0.98598511 0.33039429 0.32325269 2 27 O 0.98419494 0.82966375 0.32212150 2 28 O 0.31761643 0.33108721 0.32172206 2 29 O 0.31765084 0.82515019 0.32396034 2 30 O 0.48608768 0.08375690 0.32265976 2 31 O 0.48211211 0.57800456 0.32156788 2 32 O 0.14951355 0.08370464 0.32269627 2 33 O 0.15336628 0.57801574 0.32155520 2 34 O 0.81769739 0.08574536 0.32005414 2 35 O 0.81768898 0.57684448 0.32277266 2 36 O 0.81765798 0.41346077 0.30887914 3 37 Zn 0.81771891 0.91020742 0.30902093 3 38 Zn 0.15151663 0.41337198 0.30801556 3 39 Zn 0.15176678 0.91142798 0.30960938 3 40 Zn 0.48393842 0.41348588 0.30803253 3 41 Zn 0.48361324 0.91139308 0.30961775 3 42 Zn 0.64970190 0.16303781 0.30780017 3 43 Zn 0.65218159 0.66424691 0.30834569 3 44 Zn 0.31752038 0.16152934 0.30791268 3 45 Zn 0.31775803 0.66494924 0.30721049 3 46 Zn 0.98572388 0.16304567 0.30793457 3 47 Zn 0.98313701 0.66434903 0.30842493 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 0.31848020 0.49904213 0.39670300 1 133 Al 0.81806921 0.24662301 0.39778702 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.2831 D Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118088.6229 -118088.5134 -118088.5135 0.1375 -4.0961 Dipole moment in unit cell = -0.0000 0.0000 3.9010 D Electric field for dipole correction = 0.000000 -0.000000 -0.001078 Ry/Bohr/e siesta: 2 -118092.2837 -118088.0663 -118088.0663 0.8110 -3.9427 Dipole moment in unit cell = 0.0000 -0.0000 -4.9371 D Electric field for dipole correction = -0.000000 0.000000 0.001365 Ry/Bohr/e siesta: 3 -118088.5800 -118088.5165 -118088.5593 0.1268 -4.1162 Dipole moment in unit cell = 0.0000 -0.0000 -2.9823 D Electric field for dipole correction = -0.000000 0.000000 0.000824 Ry/Bohr/e siesta: 4 -118088.4752 -118088.4903 -118088.4903 0.0627 -4.2280 Dipole moment in unit cell = 0.0000 -0.0000 -3.0403 D Electric field for dipole correction = -0.000000 0.000000 0.000840 Ry/Bohr/e siesta: 5 -118088.4691 -118088.4884 -118088.4884 0.0585 -4.2165 Dipole moment in unit cell = 0.0000 -0.0000 -3.0535 D Electric field for dipole correction = -0.000000 0.000000 0.000844 Ry/Bohr/e siesta: 6 -118088.4660 -118088.4379 -118088.4379 0.0221 -4.1291 Dipole moment in unit cell = 0.0000 -0.0000 -3.0885 D Electric field for dipole correction = -0.000000 0.000000 0.000854 Ry/Bohr/e siesta: 7 -118088.4604 -118088.4414 -118088.4415 0.0176 -4.1403 Dipole moment in unit cell = 0.0000 -0.0000 -3.2025 D Electric field for dipole correction = -0.000000 0.000000 0.000885 Ry/Bohr/e siesta: 8 -118088.4567 -118088.4348 -118088.4349 0.0046 -4.1660 Dipole moment in unit cell = 0.0000 -0.0000 -3.1811 D Electric field for dipole correction = -0.000000 0.000000 0.000879 Ry/Bohr/e siesta: 9 -118088.4553 -118088.4372 -118088.4372 0.0036 -4.1700 Dipole moment in unit cell = 0.0000 -0.0000 -3.1452 D Electric field for dipole correction = -0.000000 0.000000 0.000869 Ry/Bohr/e siesta: 10 -118088.4546 -118088.4403 -118088.4403 0.0030 -4.1711 Dipole moment in unit cell = 0.0000 -0.0000 -3.1248 D Electric field for dipole correction = -0.000000 0.000000 0.000864 Ry/Bohr/e siesta: 11 -118088.4545 -118088.4449 -118088.4449 0.0009 -4.1722 Dipole moment in unit cell = 0.0000 -0.0000 -3.1231 D Electric field for dipole correction = -0.000000 0.000000 0.000863 Ry/Bohr/e siesta: 12 -118088.4545 -118088.4466 -118088.4466 0.0007 -4.1724 Dipole moment in unit cell = 0.0000 -0.0000 -3.1175 D Electric field for dipole correction = -0.000000 0.000000 0.000862 Ry/Bohr/e siesta: 13 -118088.4545 -118088.4505 -118088.4505 0.0003 -4.1716 Dipole moment in unit cell = 0.0000 -0.0000 -3.1187 D Electric field for dipole correction = -0.000000 0.000000 0.000862 Ry/Bohr/e siesta: E_KS(eV) = -118088.4508 siesta: Atomic forces (eV/Ang): 1 0.535533 -0.340679 -0.158122 2 -0.170170 -0.038079 0.383271 3 2.583432 -1.192256 -0.876336 4 0.007794 -0.298516 0.264141 5 -2.536104 -1.167234 -0.814840 6 -0.040446 -0.294493 0.320601 7 -0.051208 0.608058 0.248595 8 -0.028839 1.298760 -0.105305 9 0.010588 -0.087369 -0.011134 10 0.194138 0.010592 0.380097 11 0.013088 -0.352740 0.260089 12 0.018745 -0.303724 -0.130071 13 -0.134297 0.023129 -0.397927 14 0.188421 -0.131874 -0.100822 15 0.141867 -0.113130 -0.416635 16 -0.203455 -0.191587 -0.096967 17 -0.059218 -0.454638 -0.497334 18 0.017487 0.011805 0.155193 19 -0.109012 0.291712 0.182830 20 0.133210 0.597107 -0.304282 21 0.091543 0.289221 0.204830 22 -0.168591 0.567120 -0.226827 23 0.030209 -1.029434 -0.258607 24 0.068253 -0.139222 0.020084 25 -0.199383 0.157516 1.114572 26 -0.090081 -0.099932 0.077660 27 0.181167 0.168593 1.133585 28 0.092665 -0.096006 0.067350 29 0.023403 -0.044108 0.329021 30 0.003179 0.019385 0.135691 31 -0.153931 -0.040854 0.302228 32 0.001712 0.182836 0.259619 33 0.133035 -0.058035 0.314835 34 0.002593 0.175022 0.234383 35 -0.020235 -0.359620 0.973890 36 -0.010151 0.169619 0.286252 37 0.014984 -0.242312 -0.065534 38 -0.000099 0.292644 -0.010110 39 -0.187310 -0.264763 -0.231315 40 -0.007729 0.199496 -0.017626 41 0.167888 -0.302786 -0.224170 42 0.005398 0.210139 -0.010643 43 -0.157449 0.129459 -0.469068 44 0.075176 -0.053783 -0.076912 45 0.049390 -0.017328 -0.203162 46 -0.009079 0.058975 -0.031651 47 0.168732 0.128914 -0.439264 48 -0.056527 -0.054597 -0.027923 49 -0.004654 -0.113219 0.338632 50 -0.001718 0.055641 0.036143 51 0.005002 -0.028905 -0.054171 52 0.092930 0.045956 0.373024 53 -0.000774 -0.032107 -0.046219 54 -0.090382 0.039057 0.370300 55 -0.041789 0.171972 0.324420 56 -0.035125 -0.141565 0.417932 57 0.036958 0.165247 0.252947 58 0.030032 -0.151110 0.345315 59 -0.000649 0.098367 0.401020 60 0.002035 -0.085724 0.104133 61 -0.008025 -0.125092 -0.034642 62 -0.006710 0.130616 -0.077908 63 0.015349 -0.104369 -0.089334 64 0.089091 0.130405 -0.156132 65 0.001077 -0.107219 -0.084812 66 -0.075286 0.126522 -0.144349 67 -0.004203 -0.109017 -0.315978 68 -0.001703 0.111880 -0.190717 69 -0.031812 -0.099627 -0.308401 70 -0.026569 0.036362 -0.080797 71 0.039786 -0.093727 -0.320306 72 0.031078 0.041738 -0.085270 73 0.000724 0.040770 0.017806 74 -0.000923 -0.028834 0.030999 75 -0.001379 0.035826 0.030107 76 -0.010590 -0.025077 0.061139 77 0.005024 0.035067 0.024541 78 0.016424 -0.026704 0.051390 79 0.000951 0.014057 0.128509 80 0.000601 -0.020974 0.045607 81 0.006951 0.014235 0.106951 82 0.009166 -0.008784 0.025842 83 -0.005163 0.013645 0.113724 84 -0.008219 -0.011157 0.033150 85 -0.003677 0.008141 0.048423 86 -0.007188 0.064098 0.063208 87 -0.002487 0.008589 0.049976 88 -0.003916 0.061278 0.045822 89 0.004053 0.006306 0.054263 90 0.008121 0.063447 0.068997 91 -0.005800 -0.001196 -0.157149 92 -0.007492 -0.033094 -0.123168 93 0.000921 0.003296 -0.155137 94 0.001229 -0.033751 -0.115846 95 0.003949 -0.003815 -0.165773 96 0.005730 -0.028366 -0.120341 97 0.000313 0.031198 0.172992 98 0.001107 0.013841 0.168702 99 0.000989 0.031115 0.170540 100 0.002016 0.014020 0.166022 101 -0.000757 0.029951 0.170475 102 -0.001508 0.013374 0.166623 103 0.002020 -0.023768 0.034806 104 0.002073 -0.016418 0.018230 105 -0.002484 -0.022977 0.036709 106 -0.002243 -0.015616 0.018009 107 0.000879 -0.021925 0.037803 108 0.001355 -0.014935 0.021455 109 0.001096 -0.174535 -0.173068 110 0.001195 -0.159341 -0.175463 111 -0.001222 -0.173589 -0.173273 112 -0.001278 -0.158728 -0.174984 113 -0.000949 -0.173228 -0.173241 114 -0.000841 -0.160612 -0.173740 115 -0.001663 0.063717 -0.208838 116 -0.001877 0.072286 -0.201865 117 0.000914 0.063393 -0.207712 118 0.000061 0.070541 -0.202846 119 0.000443 0.061416 -0.211016 120 -0.000050 0.072231 -0.202997 121 -0.000528 0.068502 -0.341161 122 -0.000474 0.064689 -0.339646 123 -0.000004 0.069251 -0.335993 124 0.000258 0.065632 -0.336538 125 0.000376 0.067922 -0.349091 126 0.000434 0.063375 -0.350987 127 -0.000070 -0.029791 -0.204663 128 0.000005 -0.030249 -0.207314 129 0.000037 -0.030727 -0.209658 130 -0.000042 -0.030775 -0.209495 131 0.000048 -0.028668 -0.196360 132 -0.000027 -0.028633 -0.195710 133 -0.450151 0.625054 -0.237130 134 -0.051035 2.054915 0.640400 ---------------------------------------- Tot 0.079685 0.251996 -1.385924 ---------------------------------------- Max 2.583432 Res 0.310809 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.583432 constrained Stress-tensor-Voigt (kbar): -23.75 -20.84 -10.19 0.08 -0.93 0.09 (Free)E + p*V (eV/cell) -118028.0338 Target enthalpy (eV/cell) -118088.4508 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 2.065 0.525 0.034 0.219 0.239 0.223 0.109 0.071 0.098 0.136 0.100 0.080 0.096 0.135 134 1.986 0.462 0.041 0.231 0.234 0.219 0.101 0.069 0.085 0.134 0.089 0.081 0.102 0.137 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.773 1.812 -0.022 1.776 1.719 1.753 -0.102 -0.086 -0.107 0.006 0.005 0.004 0.006 0.007 2 6.808 1.839 -0.032 1.648 1.938 1.691 -0.076 -0.150 -0.082 0.006 0.006 0.004 0.006 0.007 3 6.794 1.833 -0.031 1.755 1.699 1.816 -0.102 -0.080 -0.124 0.006 0.004 0.004 0.007 0.008 4 6.792 1.848 -0.032 1.680 1.907 1.655 -0.085 -0.143 -0.070 0.007 0.007 0.005 0.006 0.006 5 6.795 1.834 -0.032 1.754 1.700 1.816 -0.102 -0.080 -0.124 0.006 0.004 0.004 0.007 0.008 6 6.794 1.848 -0.032 1.680 1.909 1.656 -0.085 -0.143 -0.070 0.007 0.007 0.005 0.007 0.006 7 6.751 1.833 -0.029 1.797 1.714 1.697 -0.114 -0.082 -0.091 0.007 0.007 0.003 0.003 0.006 8 6.785 1.852 -0.033 1.647 1.896 1.689 -0.076 -0.143 -0.079 0.006 0.006 0.005 0.007 0.007 9 6.760 1.809 -0.020 1.772 1.718 1.738 -0.100 -0.085 -0.102 0.006 0.005 0.004 0.006 0.007 10 6.807 1.840 -0.032 1.648 1.938 1.691 -0.076 -0.150 -0.082 0.006 0.006 0.004 0.006 0.007 11 6.786 1.855 -0.034 1.671 1.900 1.661 -0.072 -0.141 -0.083 0.006 0.007 0.005 0.007 0.006 12 6.735 1.822 -0.018 1.735 1.687 1.743 -0.102 -0.077 -0.087 0.008 0.008 0.004 0.003 0.007 25 6.794 1.858 -0.040 1.784 1.695 1.766 -0.105 -0.093 -0.102 0.007 0.007 0.006 0.007 0.006 26 6.821 1.858 -0.044 1.743 1.797 1.747 -0.100 -0.115 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.795 1.858 -0.040 1.783 1.697 1.765 -0.105 -0.094 -0.102 0.007 0.007 0.006 0.007 0.006 28 6.821 1.858 -0.044 1.743 1.796 1.747 -0.100 -0.115 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.824 1.858 -0.045 1.795 1.727 1.768 -0.111 -0.098 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.804 1.858 -0.042 1.744 1.752 1.768 -0.100 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.808 1.858 -0.042 1.773 1.749 1.748 -0.106 -0.105 -0.099 0.007 0.008 0.006 0.007 0.006 32 6.823 1.859 -0.045 1.772 1.730 1.787 -0.105 -0.100 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.809 1.858 -0.042 1.773 1.750 1.748 -0.106 -0.106 -0.099 0.007 0.008 0.006 0.007 0.006 34 6.823 1.859 -0.046 1.773 1.731 1.787 -0.105 -0.100 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.825 1.860 -0.046 1.789 1.744 1.757 -0.110 -0.104 -0.100 0.007 0.008 0.006 0.008 0.007 36 6.808 1.858 -0.042 1.751 1.757 1.762 -0.100 -0.107 -0.104 0.006 0.007 0.006 0.008 0.006 49 6.828 1.854 -0.043 1.777 1.752 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.829 1.854 -0.043 1.767 1.765 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 51 6.837 1.853 -0.044 1.781 1.756 1.775 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.837 1.854 -0.044 1.781 1.755 1.775 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.828 1.855 -0.043 1.766 1.761 1.772 -0.105 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.823 1.855 -0.042 1.766 1.764 1.762 -0.105 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.828 1.854 -0.043 1.767 1.760 1.772 -0.105 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 58 6.823 1.855 -0.042 1.766 1.763 1.763 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.826 1.855 -0.043 1.766 1.759 1.770 -0.105 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.773 1.759 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.819 1.854 -0.041 1.768 1.745 1.771 -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 -0.041 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 1.766 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 -0.041 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 1.749 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 6.856 1.867 -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 11.179 0.371 0.235 1.977 1.980 1.970 1.976 1.977 0.006 0.007 0.009 0.008 0.006 0.215 0.232 0.209 14 11.165 0.317 0.244 1.972 1.980 1.974 1.979 1.969 0.006 0.004 0.007 0.005 0.006 0.230 0.235 0.238 15 11.178 0.369 0.236 1.977 1.980 1.970 1.976 1.977 0.006 0.007 0.009 0.008 0.006 0.215 0.232 0.210 16 11.166 0.316 0.244 1.972 1.980 1.974 1.979 1.969 0.006 0.004 0.007 0.005 0.006 0.230 0.235 0.238 17 11.173 0.295 0.302 1.983 1.973 1.967 1.980 1.966 0.005 0.007 0.008 0.006 0.003 0.229 0.238 0.213 18 11.189 0.371 0.225 1.969 1.984 1.974 1.981 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.236 0.250 19 11.206 0.393 0.223 1.973 1.980 1.976 1.983 1.969 0.006 0.007 0.008 0.004 0.006 0.239 0.237 0.203 20 11.173 0.312 0.291 1.969 1.979 1.968 1.975 1.978 0.004 0.006 0.008 0.007 0.005 0.207 0.234 0.231 21 11.205 0.393 0.223 1.973 1.980 1.976 1.983 1.969 0.006 0.007 0.008 0.004 0.006 0.238 0.237 0.203 22 11.175 0.312 0.291 1.970 1.979 1.968 1.975 1.978 0.004 0.006 0.008 0.007 0.005 0.208 0.234 0.231 23 11.188 0.365 0.259 1.982 1.973 1.969 1.981 1.969 0.006 0.008 0.008 0.006 0.004 0.228 0.229 0.200 24 11.211 0.389 0.230 1.969 1.984 1.975 1.978 1.969 0.006 0.003 0.008 0.007 0.006 0.192 0.237 0.257 37 11.180 0.354 0.225 1.977 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.231 0.227 38 11.176 0.340 0.235 1.975 1.981 1.975 1.980 1.975 0.005 0.004 0.006 0.005 0.006 0.223 0.230 0.236 39 11.164 0.313 0.249 1.977 1.980 1.972 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.229 40 11.196 0.379 0.213 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.227 0.234 41 11.165 0.314 0.248 1.977 1.980 1.972 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.229 42 11.196 0.380 0.212 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.227 0.234 43 11.171 0.338 0.234 1.975 1.980 1.973 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.224 0.230 0.235 44 11.191 0.365 0.221 1.977 1.980 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.229 0.226 45 11.185 0.359 0.224 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.224 0.230 0.236 46 11.176 0.335 0.237 1.977 1.978 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.235 0.231 0.227 47 11.169 0.335 0.235 1.975 1.980 1.973 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.224 0.230 0.235 48 11.190 0.363 0.222 1.977 1.980 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.229 0.226 61 11.163 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.230 62 11.171 0.327 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.231 0.234 63 11.169 0.325 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 64 11.167 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.233 65 11.170 0.326 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 66 11.167 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.233 67 11.169 0.334 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.227 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 0.229 0.231 0.230 69 11.173 0.338 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.227 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 0.230 0.229 0.230 71 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.227 72 11.172 0.341 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.233 0.232 90 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 0.231 91 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 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 0.228 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 0.227 0.228 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 0.201 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 = 1128.000 * Maximum dynamic memory allocated = 318 MB siesta: ============================== Begin CG move = 14 ============================== outcoor: Atomic coordinates (fractional): 0.46178922 0.42803934 0.38398667 2 1 O 0.48527311 0.91670653 0.37549166 2 2 O 0.95899716 0.18459480 0.38444314 2 3 O 0.98562926 0.66826310 0.37648923 2 4 O 0.67669534 0.18475141 0.38437216 2 5 O 0.64989242 0.66832815 0.37638055 2 6 O 0.81800794 0.39522780 0.38380534 2 7 O 0.81778283 0.91428294 0.37643154 2 8 O 0.17225116 0.42765116 0.38398072 2 9 O 0.15004774 0.91655038 0.37560875 2 10 O 0.31772733 0.16982080 0.37779299 2 11 O 0.31758714 0.64524408 0.38481780 2 12 O 0.63315308 0.34730969 0.36509060 3 13 Zn 0.65108595 0.83637556 0.36580261 3 14 Zn 1.00233523 0.34803049 0.36506407 3 15 Zn 0.98438763 0.83638317 0.36582363 3 16 Zn 0.31780635 0.32140119 0.36224869 3 17 Zn 0.31760199 0.83666760 0.36732280 3 18 Zn 0.47525601 0.07846711 0.36547126 3 19 Zn 0.49432221 0.59339114 0.36207566 3 20 Zn 0.16031700 0.07832852 0.36547430 3 21 Zn 0.14108486 0.59342703 0.36200958 3 22 Zn 0.81749026 0.07317765 0.36166954 3 23 Zn 0.81764724 0.59712751 0.36567070 3 24 Zn 0.64943500 0.33047968 0.32351529 2 25 O 0.65116919 0.82949113 0.32209635 2 26 O 0.98599830 0.33051949 0.32347721 2 27 O 0.98424425 0.82960299 0.32215760 2 28 O 0.31763005 0.33103426 0.32184921 2 29 O 0.31764788 0.82516121 0.32396082 2 30 O 0.48604395 0.08358840 0.32264731 2 31 O 0.48215938 0.57827305 0.32166970 2 32 O 0.14949229 0.08351574 0.32268755 2 33 O 0.15334744 0.57824209 0.32166409 2 34 O 0.81770053 0.08533718 0.32041919 2 35 O 0.81769029 0.57708617 0.32276706 2 36 O 0.81767229 0.41336524 0.30890806 3 37 Zn 0.81771431 0.91058030 0.30906836 3 38 Zn 0.15124545 0.41318858 0.30809774 3 39 Zn 0.15175043 0.91158003 0.30960438 3 40 Zn 0.48419072 0.41324132 0.30810969 3 41 Zn 0.48362941 0.91155036 0.30961174 3 42 Zn 0.64988658 0.16299412 0.30789285 3 43 Zn 0.65220625 0.66416898 0.30836347 3 44 Zn 0.31760082 0.16144275 0.30797590 3 45 Zn 0.31775826 0.66488757 0.30721692 3 46 Zn 0.98555470 0.16301688 0.30801832 3 47 Zn 0.98305685 0.66431120 0.30844215 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 0.31820628 0.49931894 0.39697292 1 133 Al 0.81818142 0.24623258 0.39887797 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -1.5252 D Electric field for dipole correction = -0.000000 0.000000 0.000422 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118088.6106 -118088.3937 -118088.3937 0.0862 -4.2368 Dipole moment in unit cell = 0.0000 -0.0000 -8.9121 D Electric field for dipole correction = -0.000000 0.000000 0.002463 Ry/Bohr/e siesta: 2 -118089.1359 -118088.2874 -118088.2877 0.0959 -3.7665 Dipole moment in unit cell = 0.0000 -0.0000 -3.2579 D Electric field for dipole correction = -0.000000 0.000000 0.000900 Ry/Bohr/e siesta: 3 -118088.5436 -118088.4237 -118088.4314 0.0353 -4.1130 Dipole moment in unit cell = 0.0000 -0.0000 -3.1671 D Electric field for dipole correction = -0.000000 0.000000 0.000875 Ry/Bohr/e siesta: 4 -118088.5436 -118088.4245 -118088.4245 0.0368 -4.1223 Dipole moment in unit cell = 0.0000 -0.0000 -3.0262 D Electric field for dipole correction = -0.000000 0.000000 0.000836 Ry/Bohr/e siesta: 5 -118088.5398 -118088.4856 -118088.4857 0.0111 -4.1922 Dipole moment in unit cell = 0.0000 -0.0000 -3.1222 D Electric field for dipole correction = -0.000000 0.000000 0.000863 Ry/Bohr/e siesta: 6 -118088.5400 -118088.4901 -118088.4901 0.0104 -4.1861 Dipole moment in unit cell = 0.0000 -0.0000 -3.0534 D Electric field for dipole correction = -0.000000 0.000000 0.000844 Ry/Bohr/e siesta: 7 -118088.5369 -118088.5250 -118088.5250 0.0032 -4.1603 Dipole moment in unit cell = 0.0000 -0.0000 -3.0263 D Electric field for dipole correction = -0.000000 0.000000 0.000836 Ry/Bohr/e siesta: 8 -118088.5368 -118088.5255 -118088.5256 0.0030 -4.1597 Dipole moment in unit cell = 0.0000 -0.0000 -3.0751 D Electric field for dipole correction = -0.000000 0.000000 0.000850 Ry/Bohr/e siesta: 9 -118088.5358 -118088.5328 -118088.5328 0.0016 -4.1554 Dipole moment in unit cell = 0.0000 -0.0000 -3.0720 D Electric field for dipole correction = -0.000000 0.000000 0.000849 Ry/Bohr/e siesta: 10 -118088.5358 -118088.5329 -118088.5330 0.0016 -4.1550 Dipole moment in unit cell = 0.0000 -0.0000 -3.0670 D Electric field for dipole correction = -0.000000 0.000000 0.000848 Ry/Bohr/e siesta: 11 -118088.5358 -118088.5341 -118088.5341 0.0004 -4.1571 Dipole moment in unit cell = 0.0000 -0.0000 -3.0677 D Electric field for dipole correction = -0.000000 0.000000 0.000848 Ry/Bohr/e siesta: E_KS(eV) = -118088.5342 siesta: Atomic forces (eV/Ang): 1 0.850983 -0.535652 -0.230117 2 -0.108963 -0.068393 0.372549 3 2.002191 -0.811032 -0.564319 4 -0.043981 -0.266390 0.296663 5 -1.902705 -0.765039 -0.477806 6 0.013639 -0.261865 0.340251 7 -0.043909 0.179403 0.431929 8 -0.022161 0.996625 -0.017147 9 -0.433611 -0.326867 -0.122244 10 0.125372 -0.035267 0.370868 11 0.010595 -0.303843 0.334603 12 0.011137 0.203152 -0.186169 13 -0.004478 -0.075478 0.073035 14 0.143415 -0.090255 -0.047420 15 0.008271 -0.214433 0.077287 16 -0.149666 -0.124495 -0.044202 17 -0.045263 -0.304449 -0.336433 18 0.010382 -0.022775 0.173866 19 0.044057 0.223696 0.257206 20 0.084206 0.537483 -0.204243 21 -0.066974 0.224475 0.273954 22 -0.088867 0.513345 -0.140857 23 0.028413 -0.721468 0.130265 24 0.047430 -0.226058 0.126000 25 -0.174207 0.119868 0.870648 26 -0.069968 -0.078685 0.030647 27 0.160987 0.131881 0.890646 28 0.071458 -0.070647 0.023329 29 0.016945 -0.030335 0.170959 30 0.003250 0.021242 0.105044 31 -0.128008 -0.005512 0.258595 32 -0.003179 0.092874 0.125033 33 0.123156 -0.015344 0.265129 34 0.000755 0.097333 0.101391 35 -0.017745 -0.238662 0.647335 36 -0.008922 0.099281 0.239870 37 0.012764 -0.184598 -0.077604 38 0.000924 0.200966 -0.024538 39 -0.110926 -0.189246 -0.239568 40 -0.005816 0.137485 -0.006833 41 0.098328 -0.205826 -0.227945 42 0.003088 0.146419 0.000198 43 -0.156646 0.120319 -0.477287 44 0.053044 -0.025956 -0.073243 45 0.026332 0.009593 -0.221627 46 -0.007508 0.058214 -0.021352 47 0.165467 0.117756 -0.430495 48 -0.026244 -0.036522 -0.031994 49 -0.003887 -0.125979 0.376158 50 -0.001388 0.069804 0.061538 51 -0.001824 -0.036081 0.002821 52 0.089524 0.049071 0.365893 53 0.005456 -0.039052 0.007410 54 -0.087246 0.042386 0.362983 55 -0.028430 0.174052 0.384493 56 -0.034222 -0.144501 0.417949 57 0.023206 0.168201 0.312227 58 0.029616 -0.154246 0.346134 59 -0.000800 0.100867 0.420363 60 0.001533 -0.089484 0.103849 61 -0.008680 -0.130822 -0.047672 62 -0.007026 0.142571 -0.076952 63 0.007454 -0.108413 -0.087476 64 0.088683 0.135132 -0.152322 65 0.009844 -0.111546 -0.082500 66 -0.074648 0.131452 -0.141074 67 -0.004112 -0.112092 -0.312319 68 -0.001720 0.110504 -0.186344 69 -0.025353 -0.097138 -0.317548 70 -0.023435 0.033188 -0.077273 71 0.033156 -0.091930 -0.328406 72 0.027961 0.038165 -0.081439 73 0.000841 0.042453 0.021010 74 -0.000856 -0.031518 0.031995 75 0.000225 0.037283 0.031114 76 -0.010289 -0.026663 0.060315 77 0.003319 0.036611 0.025772 78 0.015997 -0.028295 0.050672 79 0.000854 0.014453 0.128981 80 0.000566 -0.020412 0.044259 81 0.005816 0.013431 0.110939 82 0.008254 -0.008033 0.025496 83 -0.003947 0.012938 0.117521 84 -0.007279 -0.010379 0.032742 85 -0.002886 0.007390 0.045915 86 -0.006523 0.064474 0.063279 87 -0.002404 0.008657 0.049841 88 -0.003878 0.061695 0.046147 89 0.003172 0.005570 0.051933 90 0.007413 0.063836 0.069158 91 -0.004588 0.000258 -0.158210 92 -0.007104 -0.034209 -0.123227 93 0.000861 0.004630 -0.157448 94 0.001193 -0.035479 -0.116740 95 0.002797 -0.002352 -0.166771 96 0.005378 -0.029414 -0.120371 97 0.000304 0.031309 0.173658 98 0.001092 0.013673 0.168659 99 0.000774 0.031357 0.171611 100 0.001856 0.013860 0.166266 101 -0.000540 0.030198 0.171531 102 -0.001336 0.013216 0.166852 103 0.002026 -0.024168 0.035745 104 0.002097 -0.016006 0.018601 105 -0.002280 -0.023399 0.037235 106 -0.002143 -0.015334 0.018126 107 0.000620 -0.022348 0.038341 108 0.001256 -0.014620 0.021612 109 0.000957 -0.174842 -0.173374 110 0.001061 -0.158996 -0.175473 111 -0.001067 -0.173886 -0.173597 112 -0.001136 -0.158373 -0.175002 113 -0.000959 -0.173490 -0.173731 114 -0.000846 -0.160136 -0.173886 115 -0.001522 0.063777 -0.209201 116 -0.001785 0.072208 -0.201900 117 0.000764 0.063449 -0.208057 118 -0.000043 0.070463 -0.202875 119 0.000453 0.061439 -0.211121 120 -0.000040 0.072097 -0.202908 121 -0.000480 0.068480 -0.341074 122 -0.000428 0.064679 -0.339674 123 0.000022 0.069259 -0.335876 124 0.000258 0.065630 -0.336547 125 0.000322 0.067901 -0.349006 126 0.000372 0.063358 -0.351031 127 -0.000068 -0.029812 -0.204669 128 0.000011 -0.030238 -0.207338 129 0.000038 -0.030735 -0.209664 130 -0.000043 -0.030756 -0.209517 131 0.000045 -0.028688 -0.196367 132 -0.000033 -0.028621 -0.195734 133 -0.348966 0.494336 -0.186883 134 -0.098567 1.771422 -0.545647 ---------------------------------------- Tot 0.069485 0.005019 -0.883245 ---------------------------------------- Max 2.002191 Res 0.253834 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.002191 constrained Stress-tensor-Voigt (kbar): -23.11 -20.58 -10.34 0.09 -0.81 0.08 (Free)E + p*V (eV/cell) -118028.9482 Target enthalpy (eV/cell) -118088.5342 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 2.038 0.508 0.036 0.220 0.238 0.224 0.104 0.070 0.095 0.135 0.099 0.080 0.095 0.134 134 2.021 0.518 0.037 0.238 0.235 0.227 0.099 0.062 0.087 0.127 0.083 0.081 0.095 0.132 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.778 1.813 -0.024 1.779 1.717 1.763 -0.103 -0.086 -0.110 0.006 0.005 0.004 0.006 0.007 2 6.807 1.839 -0.032 1.648 1.938 1.691 -0.076 -0.150 -0.082 0.006 0.006 0.004 0.006 0.007 3 6.778 1.831 -0.029 1.751 1.687 1.807 -0.100 -0.079 -0.119 0.006 0.004 0.004 0.007 0.007 4 6.793 1.848 -0.032 1.681 1.907 1.656 -0.085 -0.143 -0.070 0.007 0.007 0.005 0.007 0.006 5 6.777 1.831 -0.029 1.750 1.689 1.806 -0.100 -0.079 -0.119 0.006 0.004 0.004 0.007 0.007 6 6.795 1.848 -0.032 1.681 1.910 1.657 -0.085 -0.143 -0.070 0.007 0.007 0.005 0.007 0.006 7 6.734 1.832 -0.026 1.783 1.702 1.695 -0.108 -0.081 -0.090 0.007 0.007 0.003 0.003 0.005 8 6.788 1.851 -0.033 1.648 1.898 1.692 -0.075 -0.144 -0.080 0.006 0.006 0.005 0.007 0.007 9 6.768 1.811 -0.021 1.776 1.716 1.752 -0.102 -0.086 -0.106 0.006 0.005 0.004 0.006 0.007 10 6.807 1.840 -0.032 1.648 1.937 1.691 -0.076 -0.150 -0.082 0.006 0.006 0.004 0.006 0.007 11 6.788 1.854 -0.035 1.673 1.900 1.662 -0.072 -0.142 -0.083 0.006 0.007 0.005 0.007 0.006 12 6.747 1.823 -0.020 1.757 1.685 1.746 -0.108 -0.077 -0.088 0.008 0.008 0.004 0.003 0.007 25 6.799 1.858 -0.041 1.787 1.697 1.767 -0.106 -0.093 -0.103 0.007 0.007 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.743 1.796 1.747 -0.100 -0.115 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.799 1.858 -0.041 1.786 1.699 1.767 -0.106 -0.094 -0.103 0.007 0.007 0.006 0.007 0.006 28 6.821 1.858 -0.044 1.743 1.796 1.748 -0.100 -0.115 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.825 1.858 -0.046 1.796 1.728 1.767 -0.111 -0.098 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.804 1.858 -0.041 1.744 1.751 1.768 -0.100 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.810 1.858 -0.043 1.773 1.752 1.748 -0.106 -0.106 -0.099 0.007 0.008 0.006 0.007 0.006 32 6.824 1.859 -0.046 1.772 1.731 1.787 -0.105 -0.100 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.810 1.858 -0.043 1.773 1.752 1.748 -0.106 -0.106 -0.099 0.007 0.008 0.006 0.007 0.006 34 6.824 1.859 -0.046 1.772 1.731 1.787 -0.106 -0.100 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.829 1.860 -0.047 1.790 1.746 1.760 -0.111 -0.104 -0.102 0.007 0.008 0.006 0.008 0.007 36 6.809 1.858 -0.043 1.751 1.759 1.763 -0.100 -0.108 -0.104 0.006 0.007 0.006 0.008 0.006 49 6.828 1.854 -0.043 1.777 1.751 1.769 -0.107 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.828 1.854 -0.042 1.767 1.765 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 51 6.836 1.854 -0.043 1.781 1.755 1.775 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.837 1.854 -0.044 1.781 1.755 1.775 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.827 1.855 -0.043 1.766 1.760 1.772 -0.105 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.823 1.855 -0.042 1.765 1.764 1.762 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.827 1.854 -0.042 1.766 1.759 1.772 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 58 6.823 1.855 -0.042 1.766 1.763 1.762 -0.105 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.826 1.855 -0.043 1.766 1.759 1.770 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.759 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.819 1.854 -0.041 1.768 1.745 1.771 -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 -0.041 1.768 1.746 1.771 -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 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.041 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 1.749 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 6.856 1.867 -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 11.182 0.375 0.233 1.977 1.980 1.969 1.976 1.977 0.006 0.007 0.009 0.008 0.006 0.217 0.231 0.210 14 11.166 0.318 0.243 1.972 1.980 1.974 1.980 1.969 0.006 0.004 0.007 0.005 0.007 0.230 0.235 0.237 15 11.181 0.373 0.234 1.977 1.980 1.969 1.976 1.977 0.006 0.007 0.009 0.008 0.006 0.216 0.231 0.211 16 11.166 0.317 0.243 1.972 1.980 1.974 1.980 1.969 0.006 0.004 0.007 0.005 0.006 0.231 0.235 0.237 17 11.171 0.293 0.302 1.983 1.973 1.967 1.980 1.966 0.005 0.007 0.008 0.006 0.003 0.229 0.237 0.214 18 11.190 0.373 0.225 1.969 1.984 1.974 1.981 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.236 0.250 19 11.205 0.391 0.224 1.973 1.980 1.976 1.983 1.969 0.006 0.007 0.008 0.004 0.006 0.239 0.237 0.203 20 11.170 0.308 0.292 1.969 1.979 1.967 1.975 1.978 0.004 0.006 0.008 0.007 0.005 0.208 0.233 0.230 21 11.204 0.391 0.224 1.973 1.979 1.976 1.983 1.969 0.006 0.007 0.008 0.004 0.006 0.239 0.237 0.203 22 11.171 0.308 0.292 1.970 1.979 1.967 1.975 1.978 0.004 0.006 0.008 0.007 0.005 0.209 0.233 0.230 23 11.181 0.355 0.262 1.982 1.973 1.968 1.981 1.969 0.006 0.008 0.008 0.006 0.004 0.229 0.228 0.202 24 11.211 0.389 0.229 1.969 1.984 1.975 1.978 1.969 0.006 0.003 0.008 0.007 0.006 0.194 0.237 0.256 37 11.180 0.355 0.224 1.977 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.231 0.226 38 11.176 0.340 0.235 1.975 1.981 1.975 1.980 1.975 0.005 0.004 0.006 0.005 0.006 0.223 0.230 0.237 39 11.165 0.315 0.247 1.977 1.980 1.972 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.234 0.229 40 11.196 0.379 0.213 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.227 0.234 41 11.166 0.316 0.247 1.977 1.980 1.972 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.229 42 11.196 0.379 0.213 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.227 0.234 43 11.172 0.340 0.232 1.975 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.223 0.230 0.235 44 11.191 0.365 0.221 1.977 1.980 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.229 0.226 45 11.186 0.359 0.224 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.224 0.230 0.236 46 11.176 0.335 0.237 1.977 1.978 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.235 0.231 0.227 47 11.170 0.337 0.234 1.975 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.223 0.230 0.235 48 11.190 0.363 0.222 1.977 1.980 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.229 0.226 61 11.164 0.321 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.230 62 11.171 0.327 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.234 63 11.169 0.325 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 64 11.167 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.233 65 11.170 0.326 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 66 11.167 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.233 67 11.169 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.227 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 0.229 0.230 0.230 69 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.227 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 0.230 0.228 0.230 71 11.173 0.338 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.227 72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.233 0.232 90 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 0.231 91 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 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 0.227 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 0.228 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 0.227 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 0.201 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 = 1128.000 cgvc: Finished line minimization 3. Mean atomic displacement = 0.0427 * Maximum dynamic memory allocated = 319 MB siesta: ============================== Begin CG move = 15 ============================== outcoor: Atomic coordinates (fractional): 0.46788420 0.42451076 0.38378336 2 1 O 0.48496007 0.91611317 0.37597008 2 2 O 0.96925326 0.18148965 0.38413645 2 3 O 0.98512488 0.66698201 0.37692785 2 4 O 0.66707325 0.18186880 0.38416671 2 5 O 0.65023246 0.66707746 0.37685901 2 6 O 0.81779134 0.39496363 0.38457620 2 7 O 0.81768302 0.91773455 0.37661134 2 8 O 0.16807398 0.42493818 0.38386559 2 9 O 0.15043871 0.91607392 0.37608553 2 10 O 0.31778342 0.16850317 0.37832105 2 11 O 0.31763101 0.64823100 0.38463646 2 12 O 0.63328828 0.34683122 0.36565242 3 13 Zn 0.65174031 0.83601172 0.36580318 3 14 Zn 1.00221561 0.34683226 0.36565206 3 15 Zn 0.98373261 0.83595848 0.36582791 3 16 Zn 0.31757235 0.32015032 0.36196636 3 17 Zn 0.31763371 0.83655410 0.36755419 3 18 Zn 0.47632386 0.07926191 0.36585761 3 19 Zn 0.49482030 0.59614549 0.36189004 3 20 Zn 0.15911985 0.07913154 0.36587866 3 21 Zn 0.14071037 0.59606714 0.36189485 3 22 Zn 0.81766434 0.07127199 0.36214926 3 23 Zn 0.81784060 0.59563226 0.36592825 3 24 Zn 0.64853340 0.33089345 0.32420477 2 25 O 0.65085166 0.82917325 0.32208758 2 26 O 0.98683379 0.33098248 0.32417550 2 27 O 0.98456642 0.82934791 0.32214204 2 28 O 0.31770430 0.33095482 0.32188910 2 29 O 0.31766836 0.82524603 0.32407230 2 30 O 0.48541685 0.08375194 0.32293702 2 31 O 0.48208964 0.57839711 0.32168898 2 32 O 0.15016657 0.08365715 0.32298005 2 33 O 0.15337254 0.57843375 0.32165024 2 34 O 0.81760330 0.08470274 0.32070059 2 35 O 0.81764171 0.57726956 0.32302913 2 36 O 0.81772367 0.41262788 0.30879291 3 37 Zn 0.81772434 0.91108184 0.30898906 3 38 Zn 0.15096335 0.41252840 0.30775021 3 39 Zn 0.15173803 0.91203858 0.30960270 3 40 Zn 0.48442744 0.41257380 0.30778018 3 41 Zn 0.48362760 0.91204391 0.30961868 3 42 Zn 0.64885236 0.16359341 0.30728005 3 43 Zn 0.65245878 0.66413755 0.30826545 3 44 Zn 0.31764979 0.16158362 0.30766875 3 45 Zn 0.31771835 0.66522292 0.30718694 3 46 Zn 0.98661814 0.16358775 0.30746543 3 47 Zn 0.98300804 0.66418652 0.30838874 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 0.31667001 0.50126999 0.39647128 1 133 Al 0.81753513 0.25477251 0.39707405 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.4577 D Electric field for dipole correction = -0.000000 0.000000 0.001509 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.1290 -118088.2067 -118088.2067 0.1793 -4.0177 Dipole moment in unit cell = -0.0000 0.0000 2.5470 D Electric field for dipole correction = 0.000000 -0.000000 -0.000704 Ry/Bohr/e siesta: 2 -118092.8449 -118088.3207 -118088.3207 0.8095 -4.0636 Dipole moment in unit cell = 0.0000 -0.0000 -4.9446 D Electric field for dipole correction = -0.000000 0.000000 0.001367 Ry/Bohr/e siesta: 3 -118089.0229 -118088.2775 -118088.3317 0.1548 -4.0700 Dipole moment in unit cell = 0.0000 -0.0000 -3.3882 D Electric field for dipole correction = -0.000000 0.000000 0.000937 Ry/Bohr/e siesta: 4 -118088.9620 -118088.4340 -118088.4340 0.0805 -4.2269 Dipole moment in unit cell = 0.0000 -0.0000 -3.3144 D Electric field for dipole correction = -0.000000 0.000000 0.000916 Ry/Bohr/e siesta: 5 -118088.9645 -118088.4628 -118088.4628 0.0702 -4.2281 Dipole moment in unit cell = 0.0000 -0.0000 -3.9151 D Electric field for dipole correction = -0.000000 0.000000 0.001082 Ry/Bohr/e siesta: 6 -118088.9298 -118088.7249 -118088.7249 0.0211 -4.0906 Dipole moment in unit cell = 0.0000 -0.0000 -3.8307 D Electric field for dipole correction = -0.000000 0.000000 0.001059 Ry/Bohr/e siesta: 7 -118088.9232 -118088.7415 -118088.7415 0.0186 -4.1096 Dipole moment in unit cell = 0.0000 -0.0000 -3.7732 D Electric field for dipole correction = -0.000000 0.000000 0.001043 Ry/Bohr/e siesta: 8 -118088.9143 -118088.8250 -118088.8250 0.0089 -4.1418 Dipole moment in unit cell = 0.0000 -0.0000 -3.8155 D Electric field for dipole correction = -0.000000 0.000000 0.001055 Ry/Bohr/e siesta: 9 -118088.9113 -118088.8456 -118088.8456 0.0049 -4.1399 Dipole moment in unit cell = 0.0000 -0.0000 -3.8736 D Electric field for dipole correction = -0.000000 0.000000 0.001071 Ry/Bohr/e siesta: 10 -118088.9100 -118088.8641 -118088.8642 0.0022 -4.1318 Dipole moment in unit cell = 0.0000 -0.0000 -3.8425 D Electric field for dipole correction = -0.000000 0.000000 0.001062 Ry/Bohr/e siesta: 11 -118088.9101 -118088.8823 -118088.8823 0.0016 -4.1356 Dipole moment in unit cell = 0.0000 -0.0000 -3.8405 D Electric field for dipole correction = -0.000000 0.000000 0.001062 Ry/Bohr/e siesta: 12 -118088.9100 -118088.8841 -118088.8842 0.0016 -4.1359 Dipole moment in unit cell = 0.0000 -0.0000 -3.8515 D Electric field for dipole correction = -0.000000 0.000000 0.001065 Ry/Bohr/e siesta: 13 -118088.9100 -118088.8998 -118088.8998 0.0004 -4.1347 Dipole moment in unit cell = 0.0000 -0.0000 -3.8495 D Electric field for dipole correction = -0.000000 0.000000 0.001064 Ry/Bohr/e siesta: E_KS(eV) = -118088.9003 siesta: Atomic forces (eV/Ang): 1 -0.970214 0.481970 0.240870 2 0.103111 -0.048714 0.209419 3 -0.507861 0.376093 0.138809 4 -0.127477 -0.076035 0.324546 5 0.375548 0.264534 0.106869 6 0.192757 -0.068210 0.332197 7 0.017239 1.876659 -0.315637 8 0.007232 -0.078574 0.152588 9 0.672496 0.318229 0.155782 10 -0.105026 -0.059700 0.195370 11 -0.009981 0.028836 0.156766 12 -0.000864 -0.229405 -0.142385 13 -0.532835 -0.021440 -0.540969 14 0.043338 0.018865 0.089218 15 0.521885 -0.043114 -0.519785 16 -0.047283 0.034819 0.093544 17 0.045870 -0.437951 -0.025878 18 0.007908 0.130664 0.110557 19 0.038165 -0.051599 0.208162 20 -0.028416 0.300777 -0.193665 21 -0.039541 -0.023834 0.219128 22 -0.037572 0.376756 -0.249478 23 0.012841 0.077814 -0.203405 24 -0.049906 0.054376 -0.033330 25 -0.001630 0.081179 0.492469 26 0.007464 -0.052824 0.040583 27 0.017431 0.095752 0.535430 28 -0.006045 -0.059853 0.043128 29 -0.010618 0.027852 -0.073215 30 -0.001079 0.024639 0.028790 31 -0.012316 0.044532 0.090867 32 -0.005026 0.019246 -0.005681 33 0.008891 0.035688 0.098174 34 0.005325 0.000412 0.047232 35 -0.002437 0.051593 0.418917 36 0.001870 -0.033198 0.158055 37 -0.012603 -0.063763 0.204369 38 -0.005069 0.146968 0.109593 39 -0.087210 -0.043576 0.077995 40 0.048306 0.095434 0.104182 41 0.098477 -0.052602 0.074644 42 -0.041591 0.095650 0.107061 43 0.041217 -0.058510 0.206592 44 0.024560 -0.057588 -0.024294 45 0.014394 -0.096209 0.031659 46 0.008614 0.090289 0.068080 47 -0.041527 -0.066176 0.139354 48 -0.037934 -0.058688 0.007512 49 -0.002617 -0.152214 0.353205 50 -0.001671 0.086379 -0.005936 51 -0.013177 -0.052461 -0.162836 52 0.080194 0.070373 0.324217 53 0.015665 -0.055743 -0.154158 54 -0.077519 0.064016 0.322864 55 -0.025293 0.210900 0.188585 56 -0.025308 -0.160116 0.363332 57 0.019481 0.206193 0.135452 58 0.020989 -0.170772 0.302638 59 -0.000385 0.127799 0.288495 60 0.001145 -0.104318 0.043885 61 -0.006858 -0.181814 -0.058037 62 -0.005111 0.172272 -0.076406 63 -0.018756 -0.157267 -0.103508 64 0.080466 0.170450 -0.143114 65 0.033964 -0.158719 -0.096628 66 -0.068010 0.169691 -0.133198 67 -0.002402 -0.116120 -0.335940 68 -0.001426 0.107735 -0.163892 69 -0.029222 -0.074108 -0.358747 70 -0.017095 0.032513 -0.060835 71 0.035282 -0.065605 -0.367962 72 0.021227 0.039665 -0.065712 73 0.000573 0.054129 0.035061 74 -0.001059 -0.040844 0.029216 75 0.004545 0.047694 0.036184 76 -0.008782 -0.035924 0.056775 77 -0.000620 0.046826 0.030551 78 0.014748 -0.037965 0.047125 79 0.000621 0.014049 0.137809 80 0.000586 -0.017968 0.031022 81 0.004831 0.009086 0.124203 82 0.006696 -0.005834 0.015057 83 -0.002768 0.008277 0.130877 84 -0.005756 -0.008358 0.022633 85 0.000267 0.004356 0.036790 86 -0.005954 0.068434 0.067004 87 -0.002498 0.005771 0.046809 88 -0.003926 0.066615 0.051578 89 0.000107 0.002533 0.042254 90 0.006894 0.067702 0.072464 91 -0.002834 0.007664 -0.162413 92 -0.005852 -0.042183 -0.119094 93 0.000920 0.012574 -0.161906 94 0.001307 -0.046205 -0.114564 95 0.000987 0.005052 -0.170747 96 0.004011 -0.037413 -0.116241 97 0.000349 0.032445 0.175638 98 0.001137 0.012077 0.166393 99 0.000086 0.032558 0.174696 100 0.001622 0.012452 0.164327 101 0.000112 0.031421 0.174631 102 -0.001127 0.011858 0.164951 103 0.002023 -0.026441 0.037883 104 0.002061 -0.013373 0.017874 105 -0.001870 -0.025580 0.038833 106 -0.001785 -0.013073 0.016317 107 0.000258 -0.024534 0.039867 108 0.000939 -0.012398 0.019758 109 0.000501 -0.177304 -0.174415 110 0.000884 -0.156982 -0.174914 111 -0.000629 -0.176359 -0.174622 112 -0.000972 -0.156383 -0.174437 113 -0.000946 -0.175664 -0.175449 114 -0.000830 -0.157988 -0.173369 115 -0.001266 0.064264 -0.210493 116 -0.001384 0.072043 -0.201333 117 0.000535 0.063936 -0.209379 118 -0.000424 0.070293 -0.202332 119 0.000427 0.061702 -0.211943 120 -0.000057 0.072055 -0.202099 121 -0.000343 0.068628 -0.340443 122 -0.000367 0.064620 -0.339821 123 -0.000002 0.069349 -0.335172 124 0.000238 0.065656 -0.336592 125 0.000226 0.068036 -0.348359 126 0.000347 0.063305 -0.351170 127 -0.000047 -0.029932 -0.204912 128 0.000007 -0.030223 -0.207698 129 0.000037 -0.030839 -0.209909 130 -0.000044 -0.030705 -0.209870 131 0.000026 -0.028809 -0.196609 132 -0.000029 -0.028607 -0.196094 133 0.300212 -0.553921 -0.714494 134 0.140855 -2.655072 -0.278531 ---------------------------------------- Tot 0.054248 -0.042624 -1.668292 ---------------------------------------- Max 2.655072 Res 0.230024 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.655072 constrained Stress-tensor-Voigt (kbar): -20.18 -19.88 -11.13 -0.09 0.36 -0.09 (Free)E + p*V (eV/cell) -118032.4423 Target enthalpy (eV/cell) -118088.9003 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 2.112 0.563 0.031 0.217 0.243 0.227 0.109 0.068 0.106 0.138 0.101 0.079 0.096 0.135 134 2.100 0.546 0.035 0.222 0.243 0.220 0.099 0.068 0.120 0.142 0.096 0.079 0.098 0.134 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.735 1.804 -0.014 1.761 1.718 1.708 -0.095 -0.084 -0.091 0.006 0.005 0.004 0.006 0.007 2 6.802 1.841 -0.031 1.650 1.932 1.688 -0.077 -0.149 -0.081 0.006 0.006 0.004 0.006 0.007 3 6.716 1.825 -0.018 1.716 1.702 1.722 -0.089 -0.077 -0.092 0.006 0.005 0.004 0.006 0.008 4 6.792 1.850 -0.033 1.685 1.903 1.653 -0.087 -0.142 -0.068 0.007 0.007 0.005 0.007 0.006 5 6.722 1.826 -0.018 1.719 1.701 1.728 -0.090 -0.077 -0.094 0.006 0.005 0.004 0.006 0.008 6 6.793 1.849 -0.033 1.685 1.904 1.653 -0.087 -0.142 -0.068 0.007 0.007 0.005 0.007 0.006 7 6.789 1.838 -0.034 1.835 1.716 1.707 -0.129 -0.081 -0.093 0.008 0.008 0.004 0.003 0.006 8 6.794 1.851 -0.034 1.648 1.894 1.701 -0.071 -0.142 -0.084 0.006 0.006 0.005 0.007 0.007 9 6.743 1.805 -0.015 1.764 1.717 1.719 -0.096 -0.084 -0.095 0.006 0.005 0.004 0.006 0.007 10 6.802 1.841 -0.031 1.650 1.931 1.688 -0.077 -0.149 -0.081 0.006 0.006 0.004 0.006 0.007 11 6.786 1.856 -0.035 1.673 1.892 1.665 -0.073 -0.141 -0.083 0.006 0.007 0.005 0.007 0.006 12 6.739 1.824 -0.019 1.738 1.689 1.741 -0.103 -0.077 -0.087 0.008 0.008 0.004 0.004 0.007 25 6.795 1.857 -0.040 1.788 1.694 1.765 -0.106 -0.092 -0.102 0.007 0.007 0.006 0.007 0.006 26 6.818 1.858 -0.044 1.743 1.792 1.749 -0.100 -0.114 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.795 1.857 -0.040 1.788 1.694 1.765 -0.106 -0.092 -0.102 0.007 0.007 0.006 0.007 0.006 28 6.819 1.858 -0.044 1.743 1.792 1.749 -0.100 -0.114 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.826 1.858 -0.046 1.797 1.726 1.770 -0.111 -0.098 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.801 1.858 -0.041 1.742 1.750 1.767 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.805 1.858 -0.042 1.768 1.748 1.749 -0.105 -0.105 -0.099 0.006 0.008 0.006 0.007 0.006 32 6.822 1.859 -0.045 1.775 1.728 1.785 -0.106 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.805 1.858 -0.042 1.768 1.749 1.749 -0.105 -0.106 -0.099 0.006 0.008 0.006 0.007 0.006 34 6.822 1.859 -0.045 1.775 1.728 1.785 -0.106 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.819 1.860 -0.045 1.781 1.743 1.761 -0.109 -0.103 -0.102 0.007 0.008 0.005 0.007 0.007 36 6.805 1.858 -0.042 1.752 1.752 1.761 -0.100 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 49 6.828 1.854 -0.043 1.778 1.750 1.769 -0.107 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.829 1.854 -0.043 1.766 1.766 1.768 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.006 51 6.839 1.854 -0.044 1.783 1.755 1.776 -0.110 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.764 1.760 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.839 1.854 -0.044 1.783 1.755 1.776 -0.110 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.822 1.854 -0.042 1.764 1.761 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.831 1.855 -0.044 1.769 1.758 1.775 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 56 6.823 1.855 -0.042 1.765 1.765 1.762 -0.105 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.831 1.855 -0.044 1.769 1.758 1.775 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 58 6.823 1.855 -0.042 1.765 1.764 1.762 -0.105 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.828 1.855 -0.043 1.767 1.760 1.771 -0.105 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.833 1.855 -0.044 1.772 1.761 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.819 1.854 -0.041 1.768 1.745 1.771 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 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 81 6.819 1.855 -0.041 1.768 1.745 1.771 -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 1.749 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.041 1.768 1.746 1.771 -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 1.769 -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 6.856 1.867 -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 1.737 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 11.162 0.339 0.254 1.976 1.980 1.969 1.975 1.976 0.006 0.007 0.009 0.008 0.006 0.219 0.233 0.206 14 11.174 0.328 0.238 1.972 1.980 1.974 1.980 1.971 0.006 0.004 0.007 0.005 0.006 0.230 0.234 0.239 15 11.164 0.341 0.253 1.976 1.980 1.969 1.975 1.976 0.006 0.007 0.009 0.008 0.006 0.219 0.233 0.206 16 11.174 0.328 0.238 1.972 1.980 1.974 1.980 1.971 0.006 0.004 0.007 0.005 0.006 0.230 0.234 0.239 17 11.173 0.297 0.300 1.983 1.972 1.966 1.980 1.966 0.005 0.007 0.008 0.006 0.003 0.230 0.236 0.212 18 11.192 0.369 0.228 1.968 1.984 1.974 1.980 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.237 0.253 19 11.198 0.382 0.224 1.973 1.979 1.975 1.982 1.970 0.006 0.007 0.008 0.004 0.006 0.239 0.237 0.206 20 11.170 0.307 0.295 1.970 1.978 1.967 1.974 1.977 0.004 0.006 0.008 0.007 0.005 0.209 0.234 0.229 21 11.198 0.381 0.224 1.973 1.979 1.975 1.982 1.970 0.006 0.006 0.008 0.005 0.006 0.240 0.237 0.206 22 11.170 0.306 0.296 1.970 1.978 1.967 1.974 1.977 0.004 0.006 0.008 0.007 0.005 0.208 0.234 0.230 23 11.180 0.343 0.270 1.982 1.971 1.970 1.981 1.965 0.006 0.008 0.008 0.006 0.004 0.229 0.233 0.203 24 11.208 0.384 0.233 1.969 1.984 1.975 1.978 1.969 0.006 0.003 0.008 0.007 0.006 0.191 0.237 0.257 37 11.193 0.371 0.216 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.233 0.231 0.228 38 11.179 0.345 0.232 1.975 1.981 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.225 0.229 0.236 39 11.168 0.320 0.245 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.233 0.230 40 11.199 0.383 0.210 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.226 0.234 41 11.168 0.320 0.245 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.233 0.230 42 11.199 0.384 0.210 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.226 0.234 43 11.183 0.356 0.225 1.976 1.980 1.973 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.224 0.229 0.238 44 11.193 0.366 0.221 1.977 1.979 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.005 0.236 0.228 0.226 45 11.190 0.360 0.224 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.225 0.229 0.238 46 11.178 0.337 0.237 1.977 1.978 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.236 0.230 0.228 47 11.182 0.354 0.226 1.976 1.980 1.973 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.224 0.229 0.238 48 11.192 0.364 0.222 1.977 1.980 1.975 1.980 1.975 0.006 0.005 0.006 0.005 0.005 0.236 0.229 0.226 61 11.163 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.229 62 11.171 0.327 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.234 63 11.169 0.324 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 64 11.166 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.234 65 11.169 0.325 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 66 11.166 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.234 67 11.169 0.333 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.227 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 0.229 0.230 0.230 69 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.227 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 0.230 0.228 0.230 71 11.173 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.227 72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 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 0.231 91 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 0.227 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 0.227 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 0.228 0.229 0.227 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 0.227 0.228 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.228 0.229 0.227 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 0.227 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 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 = 1128.000 * Maximum dynamic memory allocated = 321 MB siesta: ============================== Begin CG move = 16 ============================== outcoor: Atomic coordinates (fractional): 0.46624540 0.42545952 0.38383803 2 1 O 0.48504424 0.91627271 0.37584145 2 2 O 0.96649562 0.18232455 0.38421892 2 3 O 0.98526049 0.66732647 0.37680991 2 4 O 0.66966042 0.18264387 0.38422195 2 5 O 0.65014103 0.66741374 0.37673036 2 6 O 0.81784958 0.39503466 0.38436893 2 7 O 0.81770986 0.91680649 0.37656300 2 8 O 0.16919714 0.42566764 0.38389655 2 9 O 0.15033359 0.91620203 0.37595734 2 10 O 0.31776834 0.16885745 0.37817907 2 11 O 0.31761921 0.64742789 0.38468522 2 12 O 0.63325193 0.34695987 0.36550136 3 13 Zn 0.65156437 0.83610955 0.36580302 3 14 Zn 1.00224777 0.34715444 0.36549396 3 15 Zn 0.98390873 0.83607267 0.36582676 3 16 Zn 0.31763527 0.32048665 0.36204227 3 17 Zn 0.31762518 0.83658461 0.36749198 3 18 Zn 0.47603674 0.07904820 0.36575373 3 19 Zn 0.49468637 0.59540491 0.36193995 3 20 Zn 0.15944174 0.07891563 0.36576994 3 21 Zn 0.14081106 0.59535727 0.36192570 3 22 Zn 0.81761754 0.07178438 0.36202028 3 23 Zn 0.81778861 0.59603430 0.36585900 3 24 Zn 0.64877582 0.33078220 0.32401938 2 25 O 0.65093703 0.82925872 0.32208994 2 26 O 0.98660915 0.33085799 0.32398774 2 27 O 0.98447980 0.82941650 0.32214622 2 28 O 0.31768433 0.33097618 0.32187837 2 29 O 0.31766286 0.82522322 0.32404232 2 30 O 0.48558546 0.08370797 0.32285912 2 31 O 0.48210839 0.57836375 0.32168380 2 32 O 0.14998527 0.08361913 0.32290140 2 33 O 0.15336579 0.57838222 0.32165397 2 34 O 0.81762944 0.08487333 0.32062493 2 35 O 0.81765477 0.57722025 0.32295867 2 36 O 0.81770986 0.41282614 0.30882387 3 37 Zn 0.81772164 0.91094699 0.30901038 3 38 Zn 0.15103920 0.41270591 0.30784366 3 39 Zn 0.15174136 0.91191528 0.30960315 3 40 Zn 0.48436379 0.41275328 0.30786878 3 41 Zn 0.48362809 0.91191121 0.30961682 3 42 Zn 0.64913044 0.16343228 0.30744482 3 43 Zn 0.65239088 0.66414600 0.30829181 3 44 Zn 0.31763662 0.16154574 0.30775133 3 45 Zn 0.31772908 0.66513275 0.30719500 3 46 Zn 0.98633220 0.16343426 0.30761409 3 47 Zn 0.98302116 0.66422004 0.30840310 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 0.31708308 0.50074539 0.39660616 1 133 Al 0.81770891 0.25247631 0.39755909 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -3.0659 D Electric field for dipole correction = -0.000000 0.000000 0.000847 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118088.9863 -118089.0880 -118089.0880 0.0442 -4.1875 Dipole moment in unit cell = 0.0000 -0.0000 -5.8364 D Electric field for dipole correction = -0.000000 0.000000 0.001613 Ry/Bohr/e siesta: 2 -118089.1218 -118088.9023 -118088.9023 0.0384 -3.8989 Dipole moment in unit cell = 0.0000 -0.0000 -3.9025 D Electric field for dipole correction = -0.000000 0.000000 0.001079 Ry/Bohr/e siesta: 3 -118088.9680 -118089.0448 -118089.0450 0.0235 -4.0978 Dipole moment in unit cell = 0.0000 -0.0000 -3.9019 D Electric field for dipole correction = -0.000000 0.000000 0.001078 Ry/Bohr/e siesta: 4 -118088.9678 -118089.0409 -118089.0409 0.0221 -4.0992 Dipole moment in unit cell = 0.0000 -0.0000 -3.6190 D Electric field for dipole correction = -0.000000 0.000000 0.001000 Ry/Bohr/e siesta: 5 -118088.9676 -118088.9774 -118088.9774 0.0060 -4.1553 Dipole moment in unit cell = 0.0000 -0.0000 -3.6070 D Electric field for dipole correction = -0.000000 0.000000 0.000997 Ry/Bohr/e siesta: 6 -118088.9662 -118088.9670 -118088.9670 0.0032 -4.1482 Dipole moment in unit cell = 0.0000 -0.0000 -3.6499 D Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e siesta: 7 -118088.9658 -118088.9638 -118088.9638 0.0026 -4.1390 Dipole moment in unit cell = 0.0000 -0.0000 -3.6293 D Electric field for dipole correction = -0.000000 0.000000 0.001003 Ry/Bohr/e siesta: 8 -118088.9657 -118088.9640 -118088.9640 0.0006 -4.1402 Dipole moment in unit cell = 0.0000 -0.0000 -3.6314 D Electric field for dipole correction = -0.000000 0.000000 0.001004 Ry/Bohr/e siesta: 9 -118088.9656 -118088.9639 -118088.9639 0.0005 -4.1396 Dipole moment in unit cell = 0.0000 -0.0000 -3.6291 D Electric field for dipole correction = -0.000000 0.000000 0.001003 Ry/Bohr/e siesta: 10 -118088.9656 -118088.9641 -118088.9641 0.0005 -4.1402 Dipole moment in unit cell = 0.0000 -0.0000 -3.6294 D Electric field for dipole correction = -0.000000 0.000000 0.001003 Ry/Bohr/e siesta: 11 -118088.9656 -118088.9643 -118088.9643 0.0004 -4.1401 Dipole moment in unit cell = 0.0000 -0.0000 -3.6278 D Electric field for dipole correction = -0.000000 0.000000 0.001003 Ry/Bohr/e siesta: E_KS(eV) = -118088.9649 siesta: Atomic forces (eV/Ang): 1 -0.546172 0.238093 0.125897 2 0.048755 -0.053058 0.258141 3 0.034171 0.083978 0.018916 4 -0.106756 -0.125452 0.311225 5 -0.160498 0.007313 -0.000690 6 0.145523 -0.117374 0.327660 7 0.001877 1.215222 -0.041978 8 -0.000176 0.230508 0.094564 9 0.396660 0.155508 0.078544 10 -0.047023 -0.051896 0.245473 11 -0.004932 -0.057598 0.210367 12 0.002243 -0.130497 -0.154513 13 -0.387786 -0.024780 -0.335817 14 0.067744 -0.007199 0.052764 15 0.381218 -0.078672 -0.327890 16 -0.076463 -0.003724 0.055152 17 0.019779 -0.417758 -0.121689 18 0.008514 0.092364 0.136216 19 0.033860 0.024088 0.221080 20 -0.002270 0.419590 -0.199927 21 -0.041165 0.046556 0.231898 22 -0.049325 0.465192 -0.224095 23 0.015264 -0.186809 -0.133881 24 -0.021714 -0.008945 0.004334 25 -0.048546 0.092884 0.598488 26 -0.012819 -0.060271 0.037280 27 0.056940 0.105933 0.635023 28 0.014375 -0.063006 0.037552 29 -0.003773 0.012256 -0.005893 30 0.000346 0.022752 0.048973 31 -0.042888 0.032464 0.138170 32 -0.004639 0.037923 0.029706 33 0.038960 0.023801 0.145991 34 0.004101 0.025090 0.061898 35 -0.006457 -0.022837 0.478891 36 -0.000833 -0.000234 0.181014 37 -0.007477 -0.095488 0.133438 38 -0.006826 0.169619 0.076269 39 -0.091251 -0.085145 -0.028944 40 0.036844 0.100815 0.073855 41 0.096601 -0.095914 -0.020041 42 -0.032226 0.102409 0.077080 43 -0.010279 -0.011052 -0.003834 44 0.032874 -0.051527 -0.041469 45 0.017836 -0.066953 -0.047335 46 0.004382 0.087895 0.042163 47 0.008216 -0.016503 -0.049447 48 -0.036456 -0.052105 -0.004826 49 -0.002961 -0.145977 0.360953 50 -0.001607 0.082320 0.012971 51 -0.010455 -0.048596 -0.115871 52 0.082753 0.065060 0.336398 53 0.013223 -0.051756 -0.108452 54 -0.080232 0.058615 0.334596 55 -0.025927 0.201520 0.246234 56 -0.027547 -0.156216 0.379175 57 0.020349 0.196522 0.187609 58 0.023171 -0.166628 0.315471 59 -0.000517 0.120512 0.325789 60 0.001247 -0.100368 0.061058 61 -0.007347 -0.168543 -0.056450 62 -0.005624 0.164495 -0.077551 63 -0.011457 -0.144190 -0.099912 64 0.082595 0.161114 -0.146506 65 0.027351 -0.146136 -0.093714 66 -0.069716 0.159563 -0.136258 67 -0.002860 -0.115003 -0.330648 68 -0.001496 0.108376 -0.170802 69 -0.028120 -0.080134 -0.348957 70 -0.018880 0.032683 -0.066067 71 0.034651 -0.072404 -0.358785 72 0.023114 0.039248 -0.070735 73 0.000663 0.051232 0.032201 74 -0.001019 -0.038503 0.030655 75 0.003367 0.045032 0.035636 76 -0.009112 -0.033553 0.058368 77 0.000452 0.044201 0.030117 78 0.014993 -0.035557 0.048705 79 0.000686 0.014003 0.136294 80 0.000574 -0.018503 0.035177 81 0.005005 0.010115 0.121613 82 0.007126 -0.006331 0.018428 83 -0.002999 0.009402 0.128271 84 -0.006162 -0.008786 0.025941 85 -0.000574 0.005122 0.038623 86 -0.006118 0.067427 0.065539 87 -0.002476 0.006492 0.047013 88 -0.003915 0.065338 0.049668 89 0.000924 0.003303 0.044230 90 0.007045 0.066719 0.071109 91 -0.003315 0.005754 -0.161847 92 -0.006199 -0.040092 -0.120721 93 0.000905 0.010532 -0.161306 94 0.001278 -0.043376 -0.115658 95 0.001480 0.003140 -0.170248 96 0.004395 -0.035317 -0.117865 97 0.000330 0.032168 0.175350 98 0.001131 0.012545 0.167200 99 0.000284 0.032265 0.174082 100 0.001699 0.012846 0.165040 101 -0.000043 0.031129 0.174017 102 -0.001185 0.012246 0.165652 103 0.002037 -0.025887 0.037450 104 0.002078 -0.014132 0.018229 105 -0.002008 -0.025025 0.038582 106 -0.001897 -0.013729 0.016967 107 0.000372 -0.023999 0.039642 108 0.001014 -0.013038 0.020414 109 0.000623 -0.176594 -0.174184 110 0.000941 -0.157463 -0.175098 111 -0.000754 -0.175649 -0.174390 112 -0.001022 -0.156859 -0.174620 113 -0.000949 -0.175034 -0.175030 114 -0.000834 -0.158509 -0.173538 115 -0.001340 0.064092 -0.210143 116 -0.001499 0.072049 -0.201476 117 0.000603 0.063762 -0.209016 118 -0.000319 0.070301 -0.202463 119 0.000433 0.061591 -0.211730 120 -0.000055 0.072035 -0.202305 121 -0.000367 0.068558 -0.340664 122 -0.000389 0.064614 -0.339821 123 0.000009 0.069312 -0.335413 124 0.000239 0.065615 -0.336621 125 0.000253 0.067972 -0.348583 126 0.000369 0.063303 -0.351179 127 -0.000052 -0.029887 -0.204797 128 0.000007 -0.030216 -0.207553 129 0.000037 -0.030799 -0.209796 130 -0.000043 -0.030706 -0.209726 131 0.000031 -0.028765 -0.196495 132 -0.000029 -0.028599 -0.195950 133 0.164030 -0.302732 -0.610124 134 0.109410 -1.303226 -0.544095 ---------------------------------------- Tot 0.012195 0.084880 -1.546942 ---------------------------------------- Max 1.303226 Res 0.169496 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.303226 constrained Stress-tensor-Voigt (kbar): -20.87 -19.97 -10.87 -0.06 0.05 -0.06 (Free)E + p*V (eV/cell) -118031.9367 Target enthalpy (eV/cell) -118088.9650 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 2.093 0.548 0.032 0.218 0.241 0.226 0.108 0.068 0.104 0.137 0.101 0.079 0.096 0.134 134 2.084 0.540 0.035 0.226 0.241 0.222 0.100 0.066 0.112 0.138 0.092 0.079 0.098 0.134 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.745 1.806 -0.016 1.766 1.717 1.722 -0.097 -0.084 -0.096 0.006 0.005 0.004 0.006 0.007 2 6.803 1.840 -0.032 1.649 1.934 1.689 -0.077 -0.149 -0.081 0.006 0.006 0.004 0.006 0.007 3 6.732 1.826 -0.020 1.726 1.696 1.744 -0.092 -0.077 -0.099 0.006 0.004 0.004 0.006 0.008 4 6.792 1.849 -0.033 1.684 1.904 1.654 -0.086 -0.142 -0.069 0.007 0.007 0.005 0.007 0.006 5 6.736 1.826 -0.021 1.728 1.696 1.749 -0.093 -0.077 -0.100 0.006 0.005 0.004 0.006 0.008 6 6.793 1.849 -0.033 1.684 1.905 1.654 -0.086 -0.142 -0.069 0.007 0.007 0.005 0.007 0.006 7 6.773 1.835 -0.032 1.819 1.713 1.704 -0.123 -0.081 -0.092 0.008 0.008 0.004 0.003 0.006 8 6.792 1.851 -0.034 1.648 1.895 1.698 -0.073 -0.142 -0.083 0.006 0.006 0.005 0.007 0.007 9 6.750 1.806 -0.017 1.767 1.717 1.728 -0.098 -0.084 -0.098 0.006 0.005 0.004 0.006 0.007 10 6.803 1.841 -0.032 1.650 1.933 1.689 -0.077 -0.149 -0.081 0.006 0.006 0.004 0.006 0.007 11 6.786 1.856 -0.035 1.673 1.894 1.664 -0.073 -0.141 -0.083 0.006 0.007 0.005 0.007 0.006 12 6.741 1.823 -0.019 1.743 1.688 1.742 -0.104 -0.077 -0.087 0.008 0.008 0.004 0.004 0.007 25 6.796 1.857 -0.040 1.788 1.695 1.766 -0.106 -0.093 -0.102 0.007 0.007 0.006 0.007 0.006 26 6.819 1.858 -0.044 1.743 1.793 1.748 -0.100 -0.114 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.797 1.857 -0.040 1.788 1.695 1.766 -0.106 -0.093 -0.102 0.007 0.007 0.006 0.007 0.006 28 6.819 1.858 -0.044 1.743 1.793 1.749 -0.100 -0.114 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.826 1.858 -0.046 1.797 1.727 1.769 -0.111 -0.098 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.802 1.858 -0.041 1.743 1.750 1.767 -0.100 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.806 1.858 -0.042 1.769 1.749 1.749 -0.105 -0.106 -0.099 0.006 0.008 0.006 0.007 0.006 32 6.823 1.859 -0.045 1.774 1.729 1.786 -0.106 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.807 1.858 -0.042 1.769 1.750 1.749 -0.105 -0.106 -0.099 0.006 0.008 0.006 0.007 0.006 34 6.823 1.859 -0.045 1.774 1.729 1.786 -0.106 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.822 1.860 -0.045 1.783 1.744 1.761 -0.109 -0.103 -0.102 0.007 0.008 0.005 0.008 0.007 36 6.806 1.858 -0.042 1.752 1.753 1.762 -0.100 -0.107 -0.104 0.006 0.007 0.006 0.008 0.006 49 6.828 1.854 -0.043 1.778 1.751 1.769 -0.107 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.829 1.854 -0.043 1.766 1.766 1.768 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.006 51 6.838 1.854 -0.044 1.782 1.755 1.776 -0.109 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.764 1.760 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.838 1.854 -0.044 1.782 1.755 1.776 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.764 1.760 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.830 1.855 -0.043 1.768 1.759 1.774 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 56 6.823 1.855 -0.042 1.765 1.764 1.762 -0.105 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.830 1.855 -0.043 1.768 1.758 1.774 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 58 6.823 1.855 -0.042 1.765 1.763 1.762 -0.105 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.827 1.855 -0.043 1.767 1.760 1.770 -0.105 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.833 1.855 -0.044 1.772 1.761 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.819 1.854 -0.041 1.768 1.745 1.771 -0.105 -0.101 -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 -0.041 1.768 1.745 1.771 -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 -0.041 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 1.749 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 6.856 1.867 -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 1.737 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 11.166 0.348 0.248 1.976 1.980 1.969 1.976 1.977 0.006 0.007 0.009 0.008 0.006 0.218 0.232 0.207 14 11.172 0.325 0.240 1.972 1.980 1.974 1.980 1.970 0.006 0.004 0.007 0.005 0.006 0.230 0.234 0.239 15 11.167 0.349 0.248 1.976 1.980 1.969 1.976 1.977 0.006 0.007 0.009 0.008 0.006 0.218 0.232 0.207 16 11.172 0.325 0.239 1.972 1.980 1.974 1.980 1.970 0.006 0.004 0.007 0.005 0.006 0.230 0.234 0.239 17 11.173 0.296 0.300 1.983 1.972 1.966 1.980 1.966 0.005 0.007 0.008 0.006 0.003 0.230 0.237 0.213 18 11.192 0.370 0.227 1.968 1.984 1.974 1.980 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.236 0.252 19 11.200 0.384 0.224 1.973 1.979 1.976 1.982 1.970 0.006 0.007 0.008 0.004 0.006 0.239 0.237 0.205 20 11.170 0.307 0.294 1.970 1.979 1.967 1.974 1.977 0.004 0.006 0.008 0.007 0.005 0.208 0.234 0.229 21 11.200 0.384 0.224 1.973 1.979 1.976 1.982 1.970 0.006 0.006 0.008 0.004 0.006 0.239 0.237 0.205 22 11.170 0.307 0.295 1.970 1.978 1.967 1.974 1.977 0.004 0.006 0.008 0.007 0.005 0.208 0.234 0.230 23 11.180 0.346 0.267 1.982 1.972 1.970 1.981 1.966 0.006 0.008 0.008 0.006 0.004 0.229 0.231 0.203 24 11.209 0.385 0.232 1.969 1.984 1.975 1.978 1.969 0.006 0.003 0.008 0.007 0.006 0.192 0.237 0.257 37 11.189 0.367 0.218 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.233 0.231 0.228 38 11.178 0.343 0.233 1.975 1.981 1.975 1.980 1.975 0.005 0.004 0.006 0.005 0.006 0.225 0.229 0.236 39 11.167 0.319 0.246 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.233 0.230 40 11.198 0.382 0.211 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.226 0.234 41 11.167 0.319 0.245 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.233 0.230 42 11.198 0.383 0.211 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.226 0.234 43 11.180 0.352 0.227 1.976 1.980 1.973 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.224 0.229 0.237 44 11.192 0.366 0.221 1.977 1.980 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.005 0.236 0.229 0.226 45 11.189 0.360 0.224 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.225 0.229 0.238 46 11.177 0.336 0.237 1.977 1.978 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.236 0.230 0.228 47 11.179 0.349 0.228 1.976 1.980 1.973 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.224 0.229 0.237 48 11.191 0.364 0.222 1.977 1.980 1.975 1.980 1.975 0.006 0.005 0.006 0.005 0.005 0.236 0.229 0.226 61 11.163 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.229 62 11.171 0.327 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.234 63 11.169 0.324 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 64 11.166 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.234 65 11.169 0.325 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 66 11.167 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.234 67 11.169 0.333 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.227 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 0.229 0.230 0.230 69 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.227 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 0.230 0.228 0.230 71 11.173 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.227 72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 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 0.231 91 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 0.227 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 0.227 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 0.228 0.229 0.227 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 0.227 0.228 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.228 0.229 0.227 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 0.227 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 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 = 1128.000 cgvc: Finished line minimization 4. Mean atomic displacement = 0.0312 * Maximum dynamic memory allocated = 323 MB siesta: ============================== Begin CG move = 17 ============================== outcoor: Atomic coordinates (fractional): 0.46507296 0.42546875 0.38392097 2 1 O 0.48523048 0.91578353 0.37632760 2 2 O 0.97032467 0.18167090 0.38413388 2 3 O 0.98443263 0.66621287 0.37734725 2 4 O 0.66528629 0.18166467 0.38414856 2 5 O 0.65114684 0.66635346 0.37730196 2 6 O 0.81778453 0.40134711 0.38458951 2 7 O 0.81767355 0.91924020 0.37674269 2 8 O 0.17013666 0.42552950 0.38395243 2 9 O 0.15018541 0.91576025 0.37642734 2 10 O 0.31775812 0.16808863 0.37862403 2 11 O 0.31764835 0.64779458 0.38443130 2 12 O 0.63093934 0.34666032 0.36528703 3 13 Zn 0.65220774 0.83594315 0.36586807 3 14 Zn 1.00452589 0.34631669 0.36529860 3 15 Zn 0.98321206 0.83590310 0.36589605 3 16 Zn 0.31767304 0.31784291 0.36179304 3 17 Zn 0.31768820 0.83703141 0.36774107 3 18 Zn 0.47661985 0.07945579 0.36616183 3 19 Zn 0.49484842 0.59858913 0.36162871 3 20 Zn 0.15876851 0.07944456 0.36619769 3 21 Zn 0.14037862 0.59874154 0.36160979 3 22 Zn 0.81777191 0.07012684 0.36202512 3 23 Zn 0.81772472 0.59545923 0.36595526 3 24 Zn 0.64816202 0.33141790 0.32499832 2 25 O 0.65074690 0.82882878 0.32213266 2 26 O 0.98725071 0.33157986 0.32501469 2 27 O 0.98468105 0.82899431 0.32218688 2 28 O 0.31768758 0.33101274 0.32188521 2 29 O 0.31767219 0.82537311 0.32414187 2 30 O 0.48510300 0.08393683 0.32313121 2 31 O 0.48205553 0.57860745 0.32172711 2 32 O 0.15046048 0.08379452 0.32318409 2 33 O 0.15339961 0.57858214 0.32172514 2 34 O 0.81755581 0.08452895 0.32131281 2 35 O 0.81763255 0.57728376 0.32327365 2 36 O 0.81768249 0.41206247 0.30894720 3 37 Zn 0.81768364 0.91201817 0.30907612 3 38 Zn 0.15038418 0.41202400 0.30768539 3 39 Zn 0.15196124 0.91260860 0.30969332 3 40 Zn 0.48503535 0.41201202 0.30772781 3 41 Zn 0.48343130 0.91262528 0.30971399 3 42 Zn 0.64870273 0.16358561 0.30722375 3 43 Zn 0.65268014 0.66386329 0.30820624 3 44 Zn 0.31776248 0.16124256 0.30758471 3 45 Zn 0.31774166 0.66571447 0.30723624 3 46 Zn 0.98675768 0.16354882 0.30735811 3 47 Zn 0.98278203 0.66390137 0.30837831 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 0.31753906 0.49983847 0.39567924 1 133 Al 0.81814666 0.24862186 0.39625353 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -7.1861 D Electric field for dipole correction = -0.000000 0.000000 0.001986 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.3648 -118088.7447 -118088.7447 0.1763 -3.9986 Dipole moment in unit cell = -0.0000 0.0000 5.1216 D Electric field for dipole correction = 0.000000 -0.000000 -0.001416 Ry/Bohr/e siesta: 2 -118096.3634 -118088.4623 -118088.4624 0.8892 -3.7178 Dipole moment in unit cell = 0.0000 -0.0000 -6.3899 D Electric field for dipole correction = -0.000000 0.000000 0.001766 Ry/Bohr/e siesta: 3 -118089.2631 -118088.7874 -118088.8331 0.1548 -4.0377 Dipole moment in unit cell = 0.0000 -0.0000 -4.4610 D Electric field for dipole correction = -0.000000 0.000000 0.001233 Ry/Bohr/e siesta: 4 -118089.1869 -118088.8533 -118088.8533 0.1023 -4.1619 Dipole moment in unit cell = 0.0000 -0.0000 -4.2675 D Electric field for dipole correction = -0.000000 0.000000 0.001180 Ry/Bohr/e siesta: 5 -118089.1886 -118088.8672 -118088.8672 0.0926 -4.1699 Dipole moment in unit cell = 0.0000 -0.0000 -4.4382 D Electric field for dipole correction = -0.000000 0.000000 0.001227 Ry/Bohr/e siesta: 6 -118089.1790 -118089.0200 -118089.0200 0.0229 -4.0453 Dipole moment in unit cell = 0.0000 -0.0000 -4.3872 D Electric field for dipole correction = -0.000000 0.000000 0.001213 Ry/Bohr/e siesta: 7 -118089.1767 -118089.0248 -118089.0248 0.0214 -4.0560 Dipole moment in unit cell = 0.0000 -0.0000 -4.6057 D Electric field for dipole correction = -0.000000 0.000000 0.001273 Ry/Bohr/e siesta: 8 -118089.1652 -118089.1101 -118089.1101 0.0063 -4.0858 Dipole moment in unit cell = 0.0000 -0.0000 -4.5856 D Electric field for dipole correction = -0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 9 -118089.1648 -118089.1140 -118089.1141 0.0052 -4.0903 Dipole moment in unit cell = 0.0000 -0.0000 -4.6287 D Electric field for dipole correction = -0.000000 0.000000 0.001279 Ry/Bohr/e siesta: 10 -118089.1627 -118089.1344 -118089.1344 0.0028 -4.0897 Dipole moment in unit cell = 0.0000 -0.0000 -4.6203 D Electric field for dipole correction = -0.000000 0.000000 0.001277 Ry/Bohr/e siesta: 11 -118089.1628 -118089.1366 -118089.1366 0.0025 -4.0888 Dipole moment in unit cell = 0.0000 -0.0000 -4.6081 D Electric field for dipole correction = -0.000000 0.000000 0.001274 Ry/Bohr/e siesta: 12 -118089.1628 -118089.1474 -118089.1474 0.0014 -4.0901 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: 13 -118089.1627 -118089.1540 -118089.1540 0.0005 -4.0886 Dipole moment in unit cell = 0.0000 -0.0000 -4.6099 D Electric field for dipole correction = -0.000000 0.000000 0.001274 Ry/Bohr/e siesta: 14 -118089.1627 -118089.1551 -118089.1551 0.0004 -4.0889 Dipole moment in unit cell = 0.0000 -0.0000 -4.6042 D Electric field for dipole correction = -0.000000 0.000000 0.001273 Ry/Bohr/e siesta: E_KS(eV) = -118089.1606 siesta: Atomic forces (eV/Ang): 1 -0.119680 0.025088 -0.160306 2 0.138607 0.032919 0.099180 3 -0.158900 0.060178 -0.065280 4 -0.004529 0.132573 0.289635 5 0.242764 0.111319 -0.054065 6 -0.052622 0.109731 0.278128 7 0.004342 -0.689013 0.065267 8 0.007027 -0.456191 0.284369 9 0.105375 0.004840 -0.169579 10 -0.138694 0.033404 0.085513 11 -0.005832 -0.068235 0.176675 12 0.003034 -0.143332 -0.212124 13 -0.165160 0.254492 0.372526 14 -0.010760 -0.099976 0.162929 15 0.190676 0.342202 0.337551 16 0.015719 -0.093544 0.169033 17 0.001599 0.041928 0.080434 18 -0.007763 0.038374 0.096857 19 0.055809 -0.201013 0.206733 20 0.036464 0.065425 0.112099 21 -0.042119 -0.218093 0.217567 22 0.021871 0.030411 0.103197 23 -0.020858 0.285678 -0.293591 24 0.004877 -0.149318 0.105144 25 0.063632 -0.100675 -0.164066 26 0.031648 0.031956 0.003497 27 -0.061818 -0.105455 -0.160729 28 -0.036202 0.033380 0.005021 29 -0.003410 -0.002051 -0.203743 30 0.000727 0.079685 0.016640 31 0.070729 0.088718 0.055145 32 0.000114 -0.072801 -0.206790 33 -0.071697 0.094850 0.056007 34 0.015733 -0.078901 -0.197928 35 0.009919 0.244023 0.007420 36 -0.004149 -0.098591 -0.053398 37 0.004364 0.097678 0.298653 38 0.004014 -0.117742 0.110465 39 -0.004648 0.099816 0.204578 40 0.001677 -0.051630 0.107191 41 0.003927 0.104758 0.182060 42 0.006827 -0.049758 0.105430 43 0.061879 -0.046176 0.375328 44 0.026012 -0.050984 0.009077 45 -0.011497 -0.006373 0.107614 46 -0.003523 0.055103 0.053961 47 -0.057717 -0.039178 0.353172 48 -0.038287 -0.055415 0.042458 49 -0.002149 -0.194622 0.455094 50 -0.001856 0.126594 0.033411 51 -0.032420 -0.076502 -0.176520 52 0.074018 0.094930 0.337765 53 0.034506 -0.078719 -0.162313 54 -0.071082 0.087179 0.338265 55 -0.005844 0.222900 0.234340 56 -0.019707 -0.166935 0.325144 57 0.000119 0.219427 0.165073 58 0.014617 -0.178766 0.275665 59 -0.001221 0.130741 0.259184 60 0.001581 -0.108689 0.033513 61 -0.009978 -0.214344 -0.091973 62 -0.002136 0.197012 -0.069360 63 -0.037755 -0.188473 -0.116063 64 0.072211 0.193803 -0.130228 65 0.056301 -0.191535 -0.110040 66 -0.062687 0.195688 -0.119125 67 -0.001608 -0.112818 -0.336974 68 -0.001598 0.098113 -0.149449 69 -0.026638 -0.048725 -0.386583 70 -0.007738 0.021452 -0.043642 71 0.031807 -0.043405 -0.394496 72 0.011966 0.031942 -0.050542 73 0.000967 0.062476 0.049309 74 -0.001415 -0.048612 0.027643 75 0.008408 0.055470 0.042873 76 -0.007448 -0.042665 0.052957 77 -0.004882 0.055013 0.038010 78 0.013791 -0.045202 0.042708 79 0.000474 0.011904 0.144849 80 0.000667 -0.013990 0.022798 81 0.003281 0.003174 0.136098 82 0.004410 -0.001846 0.010833 83 -0.001049 0.002797 0.141865 84 -0.003500 -0.004846 0.019097 85 0.002661 0.003392 0.027290 86 -0.004736 0.069398 0.069862 87 -0.002263 0.005306 0.043064 88 -0.004088 0.068592 0.055737 89 -0.002525 0.001775 0.033452 90 0.005826 0.068521 0.074605 91 -0.000909 0.014418 -0.165536 92 -0.004406 -0.048795 -0.117901 93 0.000638 0.019007 -0.166138 94 0.001493 -0.054525 -0.115789 95 -0.000658 0.011469 -0.173735 96 0.002371 -0.043658 -0.115039 97 0.000291 0.032882 0.177962 98 0.001164 0.011405 0.164625 99 -0.000456 0.033156 0.177939 100 0.001320 0.011953 0.163266 101 0.000711 0.031955 0.177752 102 -0.000835 0.011385 0.163952 103 0.002052 -0.028342 0.039679 104 0.002048 -0.011402 0.018292 105 -0.001535 -0.027456 0.039961 106 -0.001430 -0.011383 0.015858 107 -0.000182 -0.026490 0.041016 108 0.000566 -0.010604 0.019326 109 0.000180 -0.178832 -0.175597 110 0.000579 -0.155516 -0.174343 111 -0.000271 -0.177900 -0.175856 112 -0.000689 -0.154902 -0.173822 113 -0.000981 -0.176934 -0.177185 114 -0.000814 -0.156372 -0.172972 115 -0.001012 0.064907 -0.211531 116 -0.001056 0.071402 -0.201135 117 0.000275 0.064551 -0.210351 118 -0.000759 0.069672 -0.202178 119 0.000436 0.062199 -0.212529 120 -0.000051 0.071392 -0.201552 121 -0.000230 0.068556 -0.339808 122 -0.000287 0.064745 -0.339838 123 0.000029 0.069298 -0.334472 124 0.000244 0.065841 -0.336525 125 0.000119 0.067976 -0.347721 126 0.000266 0.063435 -0.351203 127 -0.000037 -0.030046 -0.205224 128 0.000014 -0.030197 -0.208113 129 0.000038 -0.030929 -0.210226 130 -0.000045 -0.030652 -0.210274 131 0.000014 -0.028924 -0.196922 132 -0.000035 -0.028580 -0.196508 133 0.017849 0.063054 -0.286278 134 -0.112378 0.391607 -0.510373 ---------------------------------------- Tot 0.034432 -0.235187 -1.468891 ---------------------------------------- Max 0.689013 Res 0.138175 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.689013 constrained Stress-tensor-Voigt (kbar): -20.11 -18.71 -11.89 0.02 -0.31 0.03 (Free)E + p*V (eV/cell) -118033.2262 Target enthalpy (eV/cell) -118089.1606 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 2.073 0.515 0.034 0.215 0.241 0.222 0.110 0.070 0.104 0.138 0.104 0.077 0.104 0.140 134 2.151 0.568 0.032 0.224 0.249 0.214 0.117 0.068 0.115 0.144 0.098 0.077 0.105 0.140 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.752 1.803 -0.015 1.764 1.719 1.732 -0.097 -0.084 -0.098 0.006 0.005 0.004 0.006 0.007 2 6.799 1.841 -0.031 1.651 1.926 1.687 -0.077 -0.148 -0.080 0.006 0.006 0.004 0.006 0.007 3 6.730 1.824 -0.018 1.724 1.708 1.725 -0.091 -0.078 -0.095 0.007 0.004 0.004 0.006 0.008 4 6.789 1.852 -0.033 1.690 1.890 1.653 -0.087 -0.140 -0.068 0.007 0.007 0.005 0.007 0.006 5 6.726 1.823 -0.018 1.724 1.708 1.722 -0.090 -0.077 -0.094 0.007 0.004 0.004 0.006 0.008 6 6.789 1.852 -0.033 1.689 1.891 1.653 -0.087 -0.140 -0.068 0.007 0.007 0.005 0.007 0.006 7 6.717 1.827 -0.019 1.732 1.717 1.694 -0.096 -0.080 -0.086 0.007 0.007 0.004 0.003 0.006 8 6.795 1.851 -0.034 1.646 1.891 1.705 -0.069 -0.141 -0.085 0.006 0.006 0.005 0.007 0.007 9 6.752 1.803 -0.015 1.764 1.719 1.733 -0.097 -0.084 -0.098 0.006 0.005 0.004 0.006 0.007 10 6.798 1.842 -0.031 1.651 1.926 1.687 -0.077 -0.148 -0.080 0.006 0.006 0.004 0.006 0.007 11 6.785 1.857 -0.035 1.676 1.885 1.665 -0.073 -0.139 -0.083 0.006 0.007 0.005 0.007 0.006 12 6.745 1.823 -0.019 1.742 1.698 1.741 -0.104 -0.079 -0.088 0.008 0.008 0.004 0.004 0.007 25 6.800 1.856 -0.041 1.794 1.694 1.767 -0.108 -0.091 -0.104 0.006 0.007 0.006 0.007 0.006 26 6.816 1.858 -0.043 1.741 1.790 1.749 -0.099 -0.113 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.800 1.856 -0.041 1.794 1.694 1.767 -0.108 -0.091 -0.104 0.006 0.007 0.006 0.007 0.006 28 6.816 1.858 -0.043 1.741 1.790 1.749 -0.099 -0.113 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.826 1.858 -0.046 1.799 1.726 1.768 -0.112 -0.097 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.800 1.858 -0.041 1.741 1.751 1.766 -0.099 -0.106 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.803 1.858 -0.042 1.767 1.747 1.748 -0.104 -0.105 -0.098 0.006 0.008 0.006 0.007 0.006 32 6.823 1.859 -0.045 1.775 1.729 1.785 -0.107 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.803 1.858 -0.042 1.767 1.747 1.748 -0.104 -0.105 -0.099 0.006 0.008 0.006 0.007 0.006 34 6.823 1.859 -0.045 1.776 1.729 1.785 -0.107 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.821 1.860 -0.045 1.782 1.740 1.765 -0.109 -0.101 -0.104 0.007 0.008 0.006 0.007 0.007 36 6.804 1.858 -0.042 1.751 1.753 1.760 -0.100 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 49 6.825 1.854 -0.043 1.777 1.748 1.768 -0.107 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.828 1.854 -0.043 1.765 1.765 1.769 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.006 51 6.839 1.854 -0.044 1.784 1.754 1.776 -0.110 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.762 1.761 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.839 1.854 -0.044 1.783 1.754 1.776 -0.110 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.822 1.854 -0.042 1.762 1.761 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.831 1.856 -0.044 1.770 1.756 1.776 -0.106 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 56 6.824 1.855 -0.042 1.765 1.765 1.762 -0.105 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.831 1.855 -0.044 1.770 1.755 1.776 -0.106 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 58 6.823 1.855 -0.042 1.765 1.765 1.762 -0.105 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.828 1.855 -0.043 1.768 1.761 1.770 -0.105 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.771 1.762 1.771 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.773 1.763 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.044 1.772 1.764 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.764 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.819 1.854 -0.041 1.769 1.745 1.771 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 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 81 6.819 1.855 -0.041 1.768 1.745 1.771 -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 1.749 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.041 1.768 1.745 1.771 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.749 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 6.856 1.867 -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 1.737 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 1.737 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 1.737 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 11.160 0.335 0.255 1.976 1.980 1.968 1.975 1.976 0.005 0.008 0.009 0.008 0.006 0.218 0.230 0.211 14 11.179 0.332 0.237 1.973 1.980 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.006 0.231 0.233 0.239 15 11.159 0.333 0.256 1.976 1.980 1.967 1.975 1.976 0.005 0.008 0.009 0.008 0.006 0.217 0.230 0.211 16 11.180 0.333 0.237 1.973 1.980 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.006 0.231 0.233 0.239 17 11.171 0.291 0.306 1.983 1.972 1.966 1.980 1.966 0.005 0.008 0.008 0.006 0.003 0.230 0.235 0.214 18 11.193 0.369 0.229 1.968 1.984 1.974 1.980 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.236 0.254 19 11.198 0.380 0.224 1.973 1.979 1.976 1.982 1.970 0.006 0.006 0.008 0.005 0.006 0.240 0.236 0.207 20 11.170 0.306 0.296 1.971 1.978 1.967 1.974 1.977 0.004 0.006 0.008 0.008 0.005 0.207 0.232 0.231 21 11.198 0.380 0.224 1.973 1.979 1.976 1.982 1.970 0.006 0.006 0.008 0.005 0.006 0.240 0.236 0.207 22 11.169 0.305 0.297 1.971 1.978 1.967 1.973 1.977 0.004 0.006 0.008 0.008 0.005 0.207 0.232 0.231 23 11.169 0.322 0.286 1.982 1.970 1.968 1.981 1.964 0.006 0.008 0.008 0.006 0.004 0.228 0.233 0.203 24 11.200 0.370 0.237 1.969 1.983 1.975 1.977 1.969 0.006 0.004 0.008 0.007 0.006 0.197 0.236 0.256 37 11.198 0.381 0.211 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.234 0.230 0.227 38 11.183 0.350 0.229 1.975 1.980 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.225 0.229 0.237 39 11.170 0.324 0.243 1.978 1.979 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.232 0.230 40 11.202 0.388 0.208 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.226 0.235 41 11.170 0.324 0.243 1.978 1.979 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.232 0.230 42 11.202 0.388 0.208 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.226 0.235 43 11.191 0.367 0.220 1.977 1.979 1.973 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.223 0.229 0.239 44 11.194 0.367 0.221 1.977 1.979 1.975 1.980 1.975 0.006 0.005 0.006 0.005 0.005 0.237 0.228 0.227 45 11.192 0.361 0.224 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.226 0.229 0.239 46 11.178 0.337 0.237 1.977 1.978 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.236 0.230 0.228 47 11.190 0.365 0.221 1.977 1.980 1.973 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.229 0.239 48 11.193 0.365 0.222 1.977 1.979 1.975 1.980 1.975 0.006 0.005 0.006 0.005 0.005 0.237 0.229 0.227 61 11.163 0.320 0.242 1.977 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.228 62 11.172 0.327 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.235 63 11.169 0.324 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.229 64 11.166 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.227 0.230 0.234 65 11.170 0.325 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.229 66 11.166 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.234 67 11.168 0.332 0.236 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.227 68 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 0.229 0.230 0.230 69 11.174 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.233 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 0.230 71 11.174 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.233 0.228 72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 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 0.231 87 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 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 0.231 91 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 0.228 0.229 0.227 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 0.227 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 0.228 0.229 0.227 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 0.227 0.228 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.228 0.229 0.227 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 0.227 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 0.236 110 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 0.236 112 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 0.236 114 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 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 1.097 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 325 MB siesta: ============================== Begin CG move = 18 ============================== outcoor: Atomic coordinates (fractional): 0.46520270 0.42546773 0.38391179 2 1 O 0.48520987 0.91583767 0.37627380 2 2 O 0.96990096 0.18174323 0.38414329 2 3 O 0.98452424 0.66633610 0.37728779 2 4 O 0.66577033 0.18177302 0.38415668 2 5 O 0.65103554 0.66647079 0.37723871 2 6 O 0.81779173 0.40064858 0.38456510 2 7 O 0.81767757 0.91897089 0.37672281 2 8 O 0.17003269 0.42554479 0.38394624 2 9 O 0.15020181 0.91580914 0.37637533 2 10 O 0.31775925 0.16817371 0.37857479 2 11 O 0.31764513 0.64775401 0.38445940 2 12 O 0.63119525 0.34669347 0.36531074 3 13 Zn 0.65213655 0.83596156 0.36586087 3 14 Zn 1.00427379 0.34640939 0.36532022 3 15 Zn 0.98328916 0.83592186 0.36588838 3 16 Zn 0.31766886 0.31813547 0.36182062 3 17 Zn 0.31768123 0.83698197 0.36771351 3 18 Zn 0.47655532 0.07941069 0.36611667 3 19 Zn 0.49483048 0.59823677 0.36166315 3 20 Zn 0.15884301 0.07938603 0.36615036 3 21 Zn 0.14042647 0.59836704 0.36164475 3 22 Zn 0.81775482 0.07031027 0.36202458 3 23 Zn 0.81773179 0.59552286 0.36594461 3 24 Zn 0.64822994 0.33134756 0.32488999 2 25 O 0.65076794 0.82887636 0.32212793 2 26 O 0.98717971 0.33149998 0.32490105 2 27 O 0.98465878 0.82904103 0.32218238 2 28 O 0.31768722 0.33100869 0.32188446 2 29 O 0.31767116 0.82535652 0.32413085 2 30 O 0.48515639 0.08391150 0.32310110 2 31 O 0.48206138 0.57858049 0.32172232 2 32 O 0.15040789 0.08377511 0.32315281 2 33 O 0.15339587 0.57856002 0.32171727 2 34 O 0.81756396 0.08456706 0.32123669 2 35 O 0.81763501 0.57727674 0.32323880 2 36 O 0.81768552 0.41214698 0.30893355 3 37 Zn 0.81768784 0.91189963 0.30906884 3 38 Zn 0.15045667 0.41209946 0.30770290 3 39 Zn 0.15193691 0.91253188 0.30968334 3 40 Zn 0.48496103 0.41209405 0.30774341 3 41 Zn 0.48345308 0.91254626 0.30970324 3 42 Zn 0.64875006 0.16356864 0.30724822 3 43 Zn 0.65264813 0.66389458 0.30821570 3 44 Zn 0.31774855 0.16127611 0.30760315 3 45 Zn 0.31774026 0.66565010 0.30723167 3 46 Zn 0.98671060 0.16353614 0.30738644 3 47 Zn 0.98280849 0.66393663 0.30838105 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 0.31748860 0.49993883 0.39578181 1 133 Al 0.81809822 0.24904839 0.39639800 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.1788 D Electric field for dipole correction = -0.000000 0.000000 0.001155 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.1717 -118089.1929 -118089.1929 0.0186 -4.1134 Dipole moment in unit cell = 0.0000 -0.0000 -5.6558 D Electric field for dipole correction = -0.000000 0.000000 0.001563 Ry/Bohr/e siesta: 2 -118089.1920 -118089.1487 -118089.1487 0.0183 -3.9918 Dipole moment in unit cell = 0.0000 -0.0000 -4.5271 D Electric field for dipole correction = -0.000000 0.000000 0.001251 Ry/Bohr/e siesta: 3 -118089.1668 -118089.1847 -118089.1847 0.0131 -4.0827 Dipole moment in unit cell = 0.0000 -0.0000 -4.5312 D Electric field for dipole correction = -0.000000 0.000000 0.001252 Ry/Bohr/e siesta: 4 -118089.1667 -118089.1835 -118089.1835 0.0123 -4.0836 Dipole moment in unit cell = 0.0000 -0.0000 -4.5030 D Electric field for dipole correction = -0.000000 0.000000 0.001245 Ry/Bohr/e siesta: 5 -118089.1668 -118089.1726 -118089.1726 0.0045 -4.0987 Dipole moment in unit cell = 0.0000 -0.0000 -4.4966 D Electric field for dipole correction = -0.000000 0.000000 0.001243 Ry/Bohr/e siesta: 6 -118089.1667 -118089.1675 -118089.1675 0.0008 -4.0940 Dipole moment in unit cell = 0.0000 -0.0000 -4.4947 D Electric field for dipole correction = -0.000000 0.000000 0.001242 Ry/Bohr/e siesta: 7 -118089.1668 -118089.1673 -118089.1673 0.0007 -4.0929 Dipole moment in unit cell = 0.0000 -0.0000 -4.4918 D Electric field for dipole correction = -0.000000 0.000000 0.001242 Ry/Bohr/e siesta: 8 -118089.1667 -118089.1666 -118089.1666 0.0003 -4.0927 Dipole moment in unit cell = 0.0000 -0.0000 -4.4918 D Electric field for dipole correction = -0.000000 0.000000 0.001242 Ry/Bohr/e siesta: E_KS(eV) = -118089.1666 siesta: Atomic forces (eV/Ang): 1 -0.169954 0.051613 -0.127850 2 0.129429 0.023688 0.116642 3 -0.138035 0.057915 -0.056232 4 -0.018680 0.105260 0.292799 5 0.201578 0.094307 -0.048514 6 -0.028003 0.085132 0.283882 7 0.003269 -0.489171 0.065022 8 0.006327 -0.370422 0.259271 9 0.138601 0.023284 -0.141501 10 -0.129004 0.024701 0.102774 11 -0.005434 -0.066883 0.179654 12 0.002995 -0.143181 -0.204077 13 -0.197002 0.222733 0.281454 14 -0.002413 -0.089519 0.149220 15 0.214606 0.295391 0.261541 16 0.007583 -0.082973 0.155538 17 0.003865 0.001446 0.052874 18 -0.006877 0.044063 0.100483 19 0.055385 -0.176530 0.196896 20 0.031096 0.099471 0.074521 21 -0.041250 -0.190783 0.205719 22 0.013363 0.068998 0.063209 23 -0.017102 0.214937 -0.273036 24 0.002298 -0.132622 0.093531 25 0.051703 -0.080809 -0.080903 26 0.026586 0.021678 0.007178 27 -0.050035 -0.085301 -0.074365 28 -0.030169 0.022488 0.008728 29 -0.003464 -0.000744 -0.180938 30 0.000618 0.073177 0.020359 31 0.058380 0.082626 0.065514 32 -0.000463 -0.061261 -0.180367 33 -0.059631 0.087292 0.067123 34 0.014238 -0.068007 -0.168989 35 0.008711 0.215769 0.065488 36 -0.003980 -0.088778 -0.027320 37 0.001293 0.079087 0.278323 38 0.005361 -0.083248 0.107612 39 -0.016478 0.077696 0.177471 40 0.006492 -0.036074 0.104881 41 0.017058 0.086653 0.155925 42 0.001892 -0.033029 0.100526 43 0.054111 -0.041961 0.331635 44 0.024546 -0.052298 0.000396 45 -0.008669 -0.016298 0.088934 46 -0.002660 0.059477 0.055981 47 -0.053977 -0.036429 0.307767 48 -0.037156 -0.053832 0.036010 49 -0.002232 -0.189297 0.445036 50 -0.001837 0.121802 0.030875 51 -0.030064 -0.073479 -0.169826 52 0.074984 0.091645 0.337492 53 0.032258 -0.075797 -0.156429 54 -0.072096 0.084045 0.337741 55 -0.008052 0.220710 0.235893 56 -0.020578 -0.165890 0.331033 57 0.002339 0.217097 0.168026 58 0.015565 -0.177572 0.279948 59 -0.001136 0.129675 0.266517 60 0.001519 -0.107883 0.036414 61 -0.009686 -0.209358 -0.088178 62 -0.002514 0.193462 -0.070353 63 -0.034811 -0.183613 -0.114332 64 0.073385 0.190224 -0.132100 65 0.053051 -0.186542 -0.108274 66 -0.063489 0.191740 -0.121102 67 -0.001748 -0.113139 -0.336403 68 -0.001588 0.099324 -0.151883 69 -0.026800 -0.052258 -0.382743 70 -0.009020 0.022778 -0.046130 71 0.032118 -0.046667 -0.390867 72 0.013249 0.032838 -0.052796 73 0.000934 0.061182 0.047331 74 -0.001371 -0.047495 0.027937 75 0.007842 0.054264 0.041983 76 -0.007675 -0.041649 0.053547 77 -0.004278 0.053767 0.037051 78 0.013963 -0.044107 0.043368 79 0.000499 0.012235 0.143863 80 0.000645 -0.014555 0.024091 81 0.003510 0.004026 0.134453 82 0.004753 -0.002380 0.011609 83 -0.001320 0.003604 0.140316 84 -0.003815 -0.005334 0.019776 85 0.002298 0.003583 0.028482 86 -0.004893 0.069208 0.069308 87 -0.002283 0.005431 0.043442 88 -0.004070 0.068267 0.054990 89 -0.002136 0.001940 0.034585 90 0.005971 0.068352 0.074143 91 -0.001177 0.013454 -0.165176 92 -0.004610 -0.047837 -0.118227 93 0.000670 0.018064 -0.165660 94 0.001467 -0.053301 -0.115791 95 -0.000418 0.010546 -0.173398 96 0.002596 -0.042736 -0.115367 97 0.000291 0.032796 0.177714 98 0.001163 0.011504 0.164984 99 -0.000367 0.033051 0.177541 100 0.001383 0.012037 0.163520 101 0.000612 0.031862 0.177359 102 -0.000883 0.011469 0.164202 103 0.002061 -0.028040 0.039498 104 0.002061 -0.011691 0.018358 105 -0.001595 -0.027167 0.039905 106 -0.001478 -0.011641 0.016055 107 -0.000104 -0.026195 0.040950 108 0.000616 -0.010883 0.019513 109 0.000231 -0.178583 -0.175374 110 0.000624 -0.155733 -0.174378 111 -0.000321 -0.177646 -0.175628 112 -0.000729 -0.155114 -0.173866 113 -0.000979 -0.176721 -0.176877 114 -0.000817 -0.156600 -0.172982 115 -0.001053 0.064808 -0.211312 116 -0.001106 0.071472 -0.201122 117 0.000314 0.064453 -0.210143 118 -0.000710 0.069741 -0.202157 119 0.000437 0.062124 -0.212379 120 -0.000050 0.071463 -0.201585 121 -0.000256 0.068481 -0.340287 122 -0.000299 0.064654 -0.340212 123 0.000028 0.069231 -0.334962 124 0.000240 0.065735 -0.336901 125 0.000127 0.067897 -0.348201 126 0.000289 0.063346 -0.351577 127 -0.000039 -0.029960 -0.204691 128 0.000013 -0.030131 -0.207564 129 0.000038 -0.030847 -0.209693 130 -0.000045 -0.030589 -0.209727 131 0.000016 -0.028838 -0.196389 132 -0.000035 -0.028514 -0.195960 133 0.036794 0.018956 -0.324555 134 -0.086898 0.225848 -0.529055 ---------------------------------------- Tot 0.030443 -0.212857 -1.542971 ---------------------------------------- Max 0.529055 Res 0.129790 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.529055 constrained Stress-tensor-Voigt (kbar): -20.20 -18.85 -11.76 0.01 -0.28 0.02 (Free)E + p*V (eV/cell) -118033.1314 Target enthalpy (eV/cell) -118089.1666 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 2.075 0.518 0.034 0.215 0.241 0.223 0.110 0.070 0.104 0.138 0.103 0.077 0.103 0.140 134 2.143 0.565 0.033 0.224 0.248 0.215 0.115 0.067 0.115 0.143 0.098 0.077 0.104 0.139 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.752 1.803 -0.015 1.765 1.719 1.731 -0.097 -0.084 -0.098 0.006 0.005 0.004 0.006 0.007 2 6.799 1.841 -0.031 1.651 1.927 1.687 -0.077 -0.148 -0.080 0.006 0.006 0.004 0.006 0.007 3 6.730 1.824 -0.019 1.724 1.707 1.728 -0.091 -0.078 -0.095 0.007 0.004 0.004 0.006 0.008 4 6.789 1.851 -0.033 1.689 1.892 1.653 -0.087 -0.140 -0.068 0.007 0.007 0.005 0.007 0.006 5 6.728 1.824 -0.018 1.724 1.707 1.725 -0.091 -0.077 -0.094 0.007 0.004 0.004 0.006 0.008 6 6.789 1.851 -0.033 1.689 1.893 1.653 -0.087 -0.140 -0.068 0.007 0.007 0.005 0.007 0.006 7 6.723 1.828 -0.020 1.742 1.716 1.695 -0.099 -0.080 -0.086 0.008 0.007 0.004 0.003 0.006 8 6.795 1.851 -0.034 1.646 1.892 1.704 -0.070 -0.141 -0.085 0.006 0.006 0.005 0.007 0.007 9 6.752 1.803 -0.015 1.765 1.719 1.732 -0.097 -0.084 -0.098 0.006 0.005 0.004 0.006 0.007 10 6.799 1.841 -0.031 1.651 1.926 1.687 -0.077 -0.148 -0.080 0.006 0.006 0.004 0.006 0.007 11 6.786 1.857 -0.035 1.676 1.886 1.665 -0.073 -0.139 -0.083 0.006 0.007 0.005 0.007 0.006 12 6.744 1.823 -0.019 1.742 1.696 1.741 -0.104 -0.078 -0.088 0.008 0.008 0.004 0.004 0.007 25 6.800 1.857 -0.041 1.794 1.694 1.767 -0.108 -0.091 -0.103 0.006 0.007 0.006 0.007 0.006 26 6.816 1.858 -0.043 1.741 1.790 1.749 -0.099 -0.114 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.800 1.856 -0.041 1.794 1.694 1.767 -0.108 -0.091 -0.104 0.006 0.007 0.006 0.007 0.006 28 6.816 1.858 -0.043 1.741 1.790 1.749 -0.099 -0.114 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.826 1.858 -0.046 1.799 1.726 1.768 -0.112 -0.097 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.800 1.858 -0.041 1.741 1.751 1.766 -0.099 -0.106 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.803 1.858 -0.042 1.767 1.748 1.748 -0.105 -0.105 -0.099 0.006 0.008 0.006 0.007 0.006 32 6.823 1.859 -0.045 1.775 1.729 1.785 -0.107 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.803 1.858 -0.042 1.767 1.748 1.748 -0.105 -0.105 -0.099 0.006 0.008 0.006 0.007 0.006 34 6.823 1.859 -0.045 1.776 1.729 1.785 -0.107 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.821 1.860 -0.045 1.782 1.740 1.765 -0.109 -0.102 -0.104 0.007 0.008 0.006 0.007 0.007 36 6.804 1.858 -0.042 1.751 1.753 1.760 -0.100 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 49 6.826 1.854 -0.043 1.778 1.749 1.768 -0.107 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.828 1.854 -0.043 1.765 1.765 1.769 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.006 51 6.839 1.854 -0.044 1.783 1.754 1.776 -0.110 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.763 1.761 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.839 1.854 -0.044 1.783 1.754 1.776 -0.110 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.822 1.854 -0.042 1.762 1.761 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.831 1.856 -0.044 1.770 1.756 1.776 -0.106 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 56 6.824 1.855 -0.042 1.765 1.765 1.762 -0.105 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.831 1.855 -0.044 1.770 1.755 1.776 -0.106 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 58 6.823 1.855 -0.042 1.765 1.764 1.762 -0.105 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.828 1.855 -0.043 1.768 1.761 1.770 -0.105 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.771 1.762 1.771 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.773 1.763 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.044 1.772 1.764 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.819 1.854 -0.041 1.769 1.745 1.771 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 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 81 6.819 1.855 -0.041 1.768 1.745 1.771 -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 1.749 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.041 1.768 1.745 1.771 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.749 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 6.856 1.867 -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 1.737 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 1.737 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 1.737 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 11.160 0.336 0.254 1.976 1.980 1.968 1.976 1.976 0.005 0.008 0.009 0.008 0.006 0.218 0.230 0.210 14 11.178 0.331 0.237 1.973 1.980 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.006 0.231 0.233 0.239 15 11.160 0.335 0.255 1.976 1.980 1.968 1.976 1.976 0.005 0.008 0.009 0.008 0.006 0.217 0.231 0.210 16 11.179 0.332 0.237 1.973 1.980 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.006 0.231 0.233 0.239 17 11.171 0.291 0.305 1.983 1.972 1.966 1.980 1.966 0.005 0.008 0.008 0.006 0.003 0.230 0.236 0.214 18 11.193 0.369 0.228 1.968 1.984 1.974 1.980 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.236 0.254 19 11.198 0.381 0.224 1.973 1.979 1.976 1.982 1.970 0.006 0.006 0.008 0.004 0.006 0.240 0.236 0.207 20 11.169 0.306 0.296 1.971 1.978 1.967 1.974 1.977 0.004 0.006 0.008 0.008 0.005 0.207 0.233 0.231 21 11.198 0.381 0.224 1.973 1.979 1.976 1.982 1.970 0.006 0.006 0.008 0.004 0.006 0.240 0.236 0.207 22 11.169 0.305 0.297 1.971 1.978 1.967 1.974 1.977 0.004 0.006 0.008 0.008 0.005 0.207 0.232 0.231 23 11.170 0.324 0.284 1.982 1.970 1.968 1.981 1.964 0.006 0.008 0.008 0.006 0.004 0.228 0.233 0.203 24 11.201 0.372 0.237 1.969 1.983 1.975 1.977 1.969 0.006 0.004 0.008 0.007 0.006 0.196 0.236 0.256 37 11.197 0.380 0.212 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.234 0.230 0.227 38 11.183 0.349 0.230 1.975 1.980 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.225 0.229 0.237 39 11.169 0.323 0.243 1.978 1.979 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.232 0.230 40 11.202 0.387 0.208 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.226 0.235 41 11.170 0.324 0.243 1.978 1.979 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.232 0.230 42 11.202 0.388 0.208 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.226 0.235 43 11.190 0.365 0.221 1.977 1.979 1.973 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.223 0.229 0.238 44 11.194 0.367 0.221 1.977 1.979 1.975 1.980 1.975 0.006 0.005 0.006 0.005 0.005 0.237 0.228 0.227 45 11.192 0.361 0.224 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.226 0.229 0.239 46 11.178 0.337 0.237 1.977 1.978 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.236 0.230 0.228 47 11.189 0.364 0.222 1.976 1.980 1.973 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.229 0.238 48 11.193 0.365 0.222 1.977 1.979 1.975 1.980 1.975 0.006 0.005 0.006 0.005 0.005 0.237 0.229 0.227 61 11.163 0.320 0.242 1.977 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.228 62 11.172 0.327 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.235 63 11.169 0.324 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.229 64 11.166 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.234 65 11.170 0.325 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.229 66 11.166 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.234 67 11.168 0.332 0.236 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.227 68 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 0.229 0.230 0.230 69 11.174 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.233 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 0.230 71 11.174 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.233 0.228 72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 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 0.231 87 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 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 0.231 91 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 0.228 0.229 0.227 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 0.227 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 0.228 0.229 0.227 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 0.227 0.228 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.228 0.229 0.227 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 0.227 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 0.236 110 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 0.236 112 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 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 1.097 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 5. Mean atomic displacement = 0.0278 * Maximum dynamic memory allocated = 326 MB siesta: ============================== Begin CG move = 19 ============================== outcoor: Atomic coordinates (fractional): 0.46316187 0.42585075 0.38373594 2 1 O 0.48640094 0.91575990 0.37672294 2 2 O 0.97070042 0.18183181 0.38400351 2 3 O 0.98394072 0.66653533 0.37806424 2 4 O 0.66522854 0.18196104 0.38403607 2 5 O 0.65131541 0.66654990 0.37801753 2 6 O 0.81778597 0.40030712 0.38478955 2 7 O 0.81771245 0.91750657 0.37725818 2 8 O 0.17168848 0.42564445 0.38373317 2 9 O 0.14903389 0.91576316 0.37679248 2 10 O 0.31770802 0.16728843 0.37911044 2 11 O 0.31768545 0.64689303 0.38398020 2 12 O 0.62833961 0.34817202 0.36568154 3 13 Zn 0.65244674 0.83521993 0.36614928 3 14 Zn 1.00726071 0.34814390 0.36566674 3 15 Zn 0.98299533 0.83522659 0.36618976 3 16 Zn 0.31772098 0.31678751 0.36178290 3 17 Zn 0.31765542 0.83753453 0.36801321 3 18 Zn 0.47732371 0.07832629 0.36666283 3 19 Zn 0.49517692 0.60060214 0.36163055 3 20 Zn 0.15814794 0.07825952 0.36672170 3 21 Zn 0.14031734 0.60061186 0.36159042 3 22 Zn 0.81768941 0.07103384 0.36156052 3 23 Zn 0.81771840 0.59425532 0.36615389 3 24 Zn 0.64835209 0.33108195 0.32525480 2 25 O 0.65089523 0.82881431 0.32216215 2 26 O 0.98708594 0.33124573 0.32530170 2 27 O 0.98450687 0.82898890 0.32221818 2 28 O 0.31765957 0.33102203 0.32157879 2 29 O 0.31768119 0.82596988 0.32421680 2 30 O 0.48540255 0.08463471 0.32335287 2 31 O 0.48203030 0.57825672 0.32143637 2 32 O 0.15014743 0.08450503 0.32341277 2 33 O 0.15353374 0.57816430 0.32146508 2 34 O 0.81759984 0.08597154 0.32170208 2 35 O 0.81758991 0.57665869 0.32335397 2 36 O 0.81768240 0.41233419 0.30947252 3 37 Zn 0.81771368 0.91183994 0.30928650 3 38 Zn 0.14998061 0.41231850 0.30792483 3 39 Zn 0.15210484 0.91262376 0.30990889 3 40 Zn 0.48545049 0.41234824 0.30793741 3 41 Zn 0.48336797 0.91267113 0.30992495 3 42 Zn 0.64898822 0.16333989 0.30770130 3 43 Zn 0.65300451 0.66336599 0.30817241 3 44 Zn 0.31773986 0.16100085 0.30766950 3 45 Zn 0.31772421 0.66638495 0.30734852 3 46 Zn 0.98647243 0.16332802 0.30778080 3 47 Zn 0.98237115 0.66337832 0.30842985 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 0.31803432 0.49961171 0.39475090 1 133 Al 0.81758774 0.24872297 0.39482307 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -6.6831 D Electric field for dipole correction = -0.000000 0.000000 0.001847 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.3574 -118089.2194 -118089.2194 0.0576 -4.0834 Dipole moment in unit cell = -0.0000 0.0000 1.9807 D Electric field for dipole correction = 0.000000 -0.000000 -0.000547 Ry/Bohr/e siesta: 2 -118090.8107 -118088.9798 -118088.9798 0.7358 -4.0529 Dipole moment in unit cell = 0.0000 -0.0000 -6.1639 D Electric field for dipole correction = -0.000000 0.000000 0.001704 Ry/Bohr/e siesta: 3 -118089.3172 -118089.2286 -118089.2680 0.0509 -4.1042 Dipole moment in unit cell = 0.0000 -0.0000 -4.7489 D Electric field for dipole correction = -0.000000 0.000000 0.001313 Ry/Bohr/e siesta: 4 -118089.2749 -118089.2361 -118089.2361 0.0312 -4.1721 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: 5 -118089.2710 -118089.2376 -118089.2376 0.0256 -4.1648 Dipole moment in unit cell = 0.0000 -0.0000 -4.5795 D Electric field for dipole correction = -0.000000 0.000000 0.001266 Ry/Bohr/e siesta: 6 -118089.2698 -118089.2414 -118089.2414 0.0187 -4.0837 Dipole moment in unit cell = 0.0000 -0.0000 -4.6049 D Electric field for dipole correction = -0.000000 0.000000 0.001273 Ry/Bohr/e siesta: 7 -118089.2653 -118089.2459 -118089.2459 0.0125 -4.1037 Dipole moment in unit cell = 0.0000 -0.0000 -4.7005 D Electric field for dipole correction = -0.000000 0.000000 0.001299 Ry/Bohr/e siesta: 8 -118089.2641 -118089.2545 -118089.2545 0.0021 -4.1170 Dipole moment in unit cell = 0.0000 -0.0000 -4.6692 D Electric field for dipole correction = -0.000000 0.000000 0.001291 Ry/Bohr/e siesta: 9 -118089.2632 -118089.2579 -118089.2579 0.0013 -4.1231 Dipole moment in unit cell = 0.0000 -0.0000 -4.6703 D Electric field for dipole correction = -0.000000 0.000000 0.001291 Ry/Bohr/e siesta: 10 -118089.2632 -118089.2584 -118089.2584 0.0012 -4.1234 Dipole moment in unit cell = 0.0000 -0.0000 -4.6643 D Electric field for dipole correction = -0.000000 0.000000 0.001289 Ry/Bohr/e siesta: 11 -118089.2633 -118089.2609 -118089.2609 0.0005 -4.1222 Dipole moment in unit cell = 0.0000 -0.0000 -4.6674 D Electric field for dipole correction = -0.000000 0.000000 0.001290 Ry/Bohr/e siesta: 12 -118089.2632 -118089.2610 -118089.2610 0.0005 -4.1221 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: 13 -118089.2633 -118089.2621 -118089.2621 0.0002 -4.1219 Dipole moment in unit cell = 0.0000 -0.0000 -4.6680 D Electric field for dipole correction = -0.000000 0.000000 0.001290 Ry/Bohr/e siesta: E_KS(eV) = -118089.2622 siesta: Atomic forces (eV/Ang): 1 0.443631 -0.205765 -0.280997 2 -0.079874 -0.198326 0.077803 3 -0.031304 0.006909 -0.186163 4 0.087259 -0.099598 0.127038 5 -0.099533 -0.053649 -0.220039 6 -0.034527 -0.089998 0.159898 7 -0.015117 -0.200599 -0.167839 8 -0.008362 0.324878 0.009559 9 -0.204206 -0.085252 -0.218128 10 0.082471 -0.216123 0.084771 11 0.019431 0.018278 0.065525 12 0.001977 0.162402 -0.224728 13 0.057139 0.030897 0.064783 14 0.038335 -0.059743 0.085793 15 -0.082076 0.012892 0.100182 16 -0.033633 -0.057828 0.093741 17 -0.019912 -0.232306 -0.162376 18 0.004602 0.099089 0.031374 19 -0.003596 0.200293 0.253999 20 0.170474 0.126973 -0.128508 21 -0.011846 0.219176 0.265727 22 -0.203254 0.124870 -0.039657 23 0.011785 -0.666970 0.411947 24 -0.011953 -0.033902 0.139631 25 0.010275 -0.021024 -0.021312 26 -0.001204 -0.037920 0.078319 27 -0.021750 -0.028307 -0.057686 28 0.006976 -0.032738 0.081903 29 0.010521 -0.030449 0.110068 30 0.004444 0.040470 0.142341 31 -0.002947 -0.031225 0.144230 32 0.036373 0.110524 0.129568 33 0.000550 -0.025737 0.132150 34 -0.029328 0.112767 0.109695 35 0.004337 0.015815 -0.350830 36 -0.010103 0.080814 0.108338 37 0.008676 -0.139358 -0.090931 38 -0.001196 -0.006985 -0.061823 39 -0.003292 -0.063936 -0.017805 40 -0.071979 0.049898 -0.020781 41 -0.011028 -0.065714 -0.013134 42 0.061590 0.039190 -0.022376 43 -0.023758 0.093941 -0.051939 44 -0.003734 0.054704 -0.062665 45 -0.018146 0.009542 0.022771 46 -0.006023 0.107848 -0.114313 47 0.032977 0.097950 -0.006264 48 -0.001909 0.058026 -0.036303 49 -0.002882 -0.177646 0.638583 50 -0.002602 0.125907 0.159443 51 -0.040560 -0.073716 -0.063444 52 0.075671 0.083486 0.430467 53 0.043263 -0.073948 -0.064129 54 -0.071966 0.074609 0.430674 55 -0.001707 0.196931 0.425607 56 -0.008588 -0.159009 0.356078 57 -0.004041 0.194093 0.345018 58 0.002084 -0.172461 0.329280 59 -0.001100 0.106514 0.301880 60 0.002637 -0.090777 0.099699 61 -0.012627 -0.183083 -0.089330 62 0.002586 0.158212 -0.081607 63 -0.023222 -0.168414 -0.103437 64 0.060764 0.166167 -0.128390 65 0.044714 -0.174037 -0.098370 66 -0.056204 0.168930 -0.114175 67 -0.003079 -0.104546 -0.308446 68 -0.002478 0.102320 -0.154942 69 -0.032408 -0.050311 -0.358125 70 -0.000422 0.029282 -0.043990 71 0.039148 -0.049271 -0.365637 72 0.005760 0.044491 -0.053620 73 0.001273 0.054973 0.042835 74 -0.002149 -0.040400 0.029231 75 0.007143 0.050345 0.038252 76 -0.006419 -0.035765 0.055908 77 -0.003936 0.050325 0.033939 78 0.013473 -0.038537 0.044118 79 0.000710 0.012172 0.138606 80 0.000888 -0.015233 0.025227 81 0.003984 0.004243 0.124668 82 0.003309 -0.004207 0.017711 83 -0.001989 0.004504 0.130131 84 -0.002627 -0.007959 0.027207 85 0.001901 0.006592 0.032330 86 -0.004484 0.066413 0.066927 87 -0.002130 0.007020 0.045392 88 -0.004587 0.067269 0.054294 89 -0.001894 0.004976 0.039191 90 0.006077 0.065379 0.070439 91 -0.002448 0.009515 -0.161737 92 -0.003214 -0.044270 -0.118744 93 0.000589 0.013027 -0.161465 94 0.001889 -0.048458 -0.117734 95 0.000929 0.006006 -0.170268 96 0.000788 -0.038771 -0.116057 97 0.000301 0.032113 0.176341 98 0.001254 0.012048 0.165425 99 -0.000305 0.032095 0.175781 100 0.001298 0.012936 0.164300 101 0.000577 0.030890 0.175589 102 -0.000890 0.012392 0.165188 103 0.002043 -0.026723 0.038045 104 0.001974 -0.012990 0.019272 105 -0.001741 -0.025965 0.038810 106 -0.001204 -0.012739 0.016688 107 0.000061 -0.025076 0.039794 108 0.000444 -0.011950 0.020084 109 0.000366 -0.177378 -0.174753 110 0.000457 -0.156849 -0.174644 111 -0.000453 -0.176466 -0.175051 112 -0.000634 -0.156246 -0.174013 113 -0.000984 -0.175357 -0.176213 114 -0.000741 -0.157932 -0.173226 115 -0.001146 0.064704 -0.210547 116 -0.001014 0.071452 -0.201499 117 0.000436 0.064322 -0.209353 118 -0.000783 0.069767 -0.202638 119 0.000399 0.062062 -0.211859 120 -0.000075 0.071402 -0.201694 121 -0.000275 0.068445 -0.340516 122 -0.000274 0.064745 -0.340093 123 0.000018 0.069144 -0.335243 124 0.000237 0.065836 -0.336749 125 0.000157 0.067837 -0.348451 126 0.000272 0.063434 -0.351454 127 -0.000043 -0.029911 -0.204672 128 0.000017 -0.030154 -0.207493 129 0.000039 -0.030801 -0.209682 130 -0.000048 -0.030613 -0.209646 131 0.000020 -0.028793 -0.196371 132 -0.000035 -0.028538 -0.195888 133 -0.195212 0.241581 0.288875 134 0.131449 0.210498 0.201120 ---------------------------------------- Tot 0.004011 -0.269202 -1.742389 ---------------------------------------- Max 0.666970 Res 0.133368 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.666970 constrained Stress-tensor-Voigt (kbar): -20.89 -19.26 -11.07 0.01 -0.40 -0.01 (Free)E + p*V (eV/cell) -118032.7753 Target enthalpy (eV/cell) -118089.2622 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 2.034 0.477 0.037 0.209 0.238 0.216 0.110 0.074 0.103 0.138 0.106 0.075 0.108 0.143 134 2.136 0.527 0.035 0.216 0.253 0.204 0.121 0.073 0.120 0.151 0.106 0.073 0.113 0.145 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.770 1.804 -0.019 1.769 1.727 1.747 -0.099 -0.085 -0.103 0.006 0.005 0.004 0.006 0.007 2 6.799 1.842 -0.031 1.651 1.924 1.688 -0.076 -0.148 -0.080 0.006 0.006 0.004 0.006 0.007 3 6.732 1.822 -0.018 1.722 1.719 1.721 -0.091 -0.078 -0.094 0.007 0.004 0.004 0.006 0.008 4 6.782 1.855 -0.033 1.689 1.879 1.652 -0.086 -0.138 -0.068 0.007 0.007 0.005 0.007 0.006 5 6.736 1.823 -0.018 1.723 1.719 1.725 -0.091 -0.078 -0.095 0.007 0.005 0.004 0.006 0.008 6 6.783 1.855 -0.033 1.689 1.880 1.653 -0.086 -0.138 -0.068 0.007 0.007 0.005 0.007 0.006 7 6.729 1.825 -0.019 1.745 1.728 1.690 -0.101 -0.081 -0.086 0.008 0.007 0.004 0.003 0.006 8 6.785 1.854 -0.034 1.646 1.883 1.699 -0.072 -0.140 -0.082 0.006 0.006 0.005 0.007 0.007 9 6.765 1.803 -0.018 1.768 1.727 1.741 -0.098 -0.085 -0.101 0.006 0.005 0.004 0.006 0.007 10 6.799 1.842 -0.031 1.651 1.924 1.688 -0.076 -0.148 -0.080 0.006 0.006 0.004 0.006 0.007 11 6.781 1.858 -0.035 1.674 1.881 1.666 -0.073 -0.138 -0.083 0.006 0.007 0.005 0.007 0.006 12 6.759 1.825 -0.022 1.755 1.707 1.739 -0.109 -0.080 -0.089 0.008 0.008 0.004 0.004 0.007 25 6.799 1.856 -0.040 1.793 1.694 1.766 -0.108 -0.092 -0.103 0.006 0.007 0.006 0.007 0.006 26 6.813 1.858 -0.043 1.739 1.791 1.746 -0.099 -0.113 -0.099 0.006 0.008 0.006 0.008 0.007 27 6.799 1.856 -0.040 1.793 1.695 1.766 -0.108 -0.092 -0.103 0.006 0.007 0.006 0.007 0.006 28 6.814 1.858 -0.043 1.739 1.791 1.747 -0.099 -0.113 -0.099 0.006 0.008 0.006 0.008 0.007 29 6.825 1.858 -0.045 1.799 1.726 1.767 -0.112 -0.098 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.802 1.858 -0.041 1.741 1.753 1.766 -0.099 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.802 1.858 -0.041 1.767 1.748 1.745 -0.104 -0.105 -0.098 0.006 0.008 0.006 0.007 0.006 32 6.822 1.859 -0.045 1.773 1.731 1.785 -0.106 -0.100 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.802 1.858 -0.041 1.767 1.748 1.745 -0.104 -0.105 -0.098 0.006 0.008 0.006 0.007 0.006 34 6.823 1.859 -0.046 1.774 1.731 1.785 -0.106 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.830 1.861 -0.047 1.791 1.738 1.769 -0.112 -0.100 -0.105 0.007 0.008 0.006 0.008 0.007 36 6.806 1.858 -0.042 1.752 1.754 1.762 -0.100 -0.107 -0.104 0.006 0.007 0.006 0.008 0.006 49 6.821 1.854 -0.042 1.774 1.747 1.766 -0.106 -0.102 -0.105 0.007 0.008 0.006 0.007 0.006 50 6.826 1.854 -0.042 1.764 1.763 1.768 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 51 6.837 1.854 -0.044 1.782 1.754 1.775 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.762 1.759 1.765 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.837 1.854 -0.044 1.782 1.754 1.775 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.820 1.854 -0.042 1.762 1.760 1.765 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.827 1.855 -0.043 1.768 1.755 1.773 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.824 1.855 -0.043 1.766 1.764 1.763 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.827 1.855 -0.043 1.769 1.754 1.774 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 58 6.823 1.855 -0.042 1.765 1.763 1.762 -0.105 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.828 1.855 -0.043 1.768 1.760 1.770 -0.105 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.043 1.771 1.762 1.771 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 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 74 6.832 1.855 -0.043 1.772 1.764 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.819 1.854 -0.041 1.768 1.745 1.771 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 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 81 6.819 1.855 -0.041 1.768 1.745 1.771 -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 -0.041 1.768 1.746 1.771 -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 1.749 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 6.856 1.867 -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 1.737 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 1.737 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 11.159 0.332 0.257 1.975 1.980 1.969 1.975 1.976 0.006 0.007 0.009 0.008 0.007 0.217 0.231 0.211 14 11.182 0.332 0.238 1.973 1.980 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.006 0.232 0.233 0.240 15 11.158 0.331 0.258 1.975 1.980 1.968 1.975 1.976 0.006 0.007 0.009 0.008 0.007 0.217 0.231 0.211 16 11.182 0.332 0.238 1.973 1.980 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.006 0.232 0.233 0.240 17 11.174 0.292 0.307 1.983 1.971 1.966 1.980 1.966 0.005 0.008 0.008 0.006 0.002 0.229 0.236 0.212 18 11.197 0.375 0.227 1.969 1.984 1.975 1.980 1.972 0.006 0.003 0.008 0.007 0.007 0.197 0.235 0.254 19 11.198 0.380 0.224 1.974 1.979 1.976 1.982 1.970 0.006 0.006 0.008 0.004 0.006 0.240 0.235 0.207 20 11.175 0.309 0.298 1.971 1.978 1.968 1.973 1.976 0.004 0.006 0.008 0.008 0.005 0.205 0.233 0.232 21 11.197 0.379 0.224 1.974 1.979 1.976 1.982 1.969 0.006 0.006 0.008 0.004 0.006 0.239 0.236 0.208 22 11.176 0.309 0.298 1.971 1.978 1.968 1.973 1.976 0.004 0.006 0.008 0.008 0.005 0.206 0.233 0.232 23 11.170 0.323 0.288 1.982 1.970 1.966 1.981 1.966 0.006 0.008 0.008 0.007 0.004 0.230 0.230 0.202 24 11.205 0.375 0.234 1.970 1.982 1.975 1.977 1.971 0.006 0.004 0.008 0.007 0.006 0.197 0.235 0.258 37 11.199 0.382 0.211 1.978 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.233 0.230 0.228 38 11.186 0.355 0.227 1.975 1.981 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.223 0.230 0.237 39 11.168 0.322 0.243 1.978 1.979 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.233 0.229 40 11.205 0.392 0.206 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.234 41 11.168 0.323 0.243 1.978 1.979 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.233 0.229 42 11.205 0.392 0.206 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.226 0.234 43 11.188 0.365 0.221 1.976 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.223 0.229 0.237 44 11.194 0.367 0.220 1.977 1.980 1.975 1.980 1.975 0.006 0.005 0.006 0.005 0.005 0.236 0.230 0.226 45 11.191 0.361 0.224 1.977 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.226 0.229 0.238 46 11.176 0.336 0.237 1.977 1.978 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.235 0.231 0.227 47 11.188 0.363 0.222 1.976 1.980 1.973 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.223 0.229 0.237 48 11.194 0.367 0.221 1.977 1.980 1.975 1.980 1.975 0.006 0.005 0.006 0.005 0.006 0.236 0.230 0.226 61 11.165 0.322 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.229 62 11.172 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.228 0.231 0.234 63 11.170 0.325 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 64 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 0.228 0.230 0.234 65 11.170 0.326 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 66 11.166 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.234 67 11.167 0.333 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.227 68 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.231 69 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.233 0.228 70 11.172 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.233 0.228 72 11.172 0.342 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 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 0.231 91 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 0.227 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 0.227 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 0.228 0.229 0.227 94 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 0.227 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 0.228 0.229 0.227 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 0.227 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 0.201 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 1.097 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 328 MB siesta: ============================== Begin CG move = 20 ============================== outcoor: Atomic coordinates (fractional): 0.46341709 0.42580285 0.38375794 2 1 O 0.48625199 0.91576963 0.37666677 2 2 O 0.97060044 0.18182074 0.38402099 2 3 O 0.98401369 0.66651042 0.37796714 2 4 O 0.66529630 0.18193752 0.38405116 2 5 O 0.65128041 0.66654001 0.37792013 2 6 O 0.81778669 0.40034982 0.38476148 2 7 O 0.81770809 0.91768969 0.37719123 2 8 O 0.17148141 0.42563199 0.38375981 2 9 O 0.14917994 0.91576891 0.37674031 2 10 O 0.31771443 0.16739914 0.37904345 2 11 O 0.31768041 0.64700070 0.38404013 2 12 O 0.62869673 0.34798712 0.36563517 3 13 Zn 0.65240795 0.83531268 0.36611321 3 14 Zn 1.00688717 0.34792699 0.36562341 3 15 Zn 0.98303207 0.83531354 0.36615207 3 16 Zn 0.31771446 0.31695608 0.36178761 3 17 Zn 0.31765864 0.83746543 0.36797573 3 18 Zn 0.47722761 0.07846190 0.36659453 3 19 Zn 0.49513360 0.60030633 0.36163463 3 20 Zn 0.15823487 0.07840040 0.36665025 3 21 Zn 0.14033099 0.60033113 0.36159722 3 22 Zn 0.81769759 0.07094335 0.36161855 3 23 Zn 0.81772008 0.59441383 0.36612772 3 24 Zn 0.64833681 0.33111517 0.32520918 2 25 O 0.65087931 0.82882207 0.32215787 2 26 O 0.98709767 0.33127752 0.32525160 2 27 O 0.98452586 0.82899542 0.32221371 2 28 O 0.31766303 0.33102036 0.32161702 2 29 O 0.31767994 0.82589318 0.32420605 2 30 O 0.48537176 0.08454426 0.32332138 2 31 O 0.48203418 0.57829721 0.32147213 2 32 O 0.15018000 0.08441374 0.32338026 2 33 O 0.15351650 0.57821379 0.32149662 2 34 O 0.81759535 0.08579590 0.32164388 2 35 O 0.81759555 0.57673598 0.32333957 2 36 O 0.81768279 0.41231078 0.30940512 3 37 Zn 0.81771045 0.91184741 0.30925928 3 38 Zn 0.15004015 0.41229110 0.30789707 3 39 Zn 0.15208384 0.91261227 0.30988068 3 40 Zn 0.48538928 0.41231645 0.30791315 3 41 Zn 0.48337861 0.91265551 0.30989722 3 42 Zn 0.64895844 0.16336850 0.30764464 3 43 Zn 0.65295994 0.66343209 0.30817782 3 44 Zn 0.31774095 0.16103527 0.30766120 3 45 Zn 0.31772622 0.66629305 0.30733391 3 46 Zn 0.98650221 0.16335405 0.30773148 3 47 Zn 0.98242584 0.66344814 0.30842375 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 0.31796608 0.49965262 0.39487982 1 133 Al 0.81765158 0.24876367 0.39502003 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 21 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.3538 D Electric field for dipole correction = -0.000000 0.000000 0.001203 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.2695 -118089.2600 -118089.2600 0.0350 -4.1298 Dipole moment in unit cell = 0.0000 -0.0000 -5.6208 D Electric field for dipole correction = -0.000000 0.000000 0.001554 Ry/Bohr/e siesta: 2 -118089.2784 -118089.2525 -118089.2525 0.0149 -4.0446 Dipole moment in unit cell = 0.0000 -0.0000 -4.8150 D Electric field for dipole correction = -0.000000 0.000000 0.001331 Ry/Bohr/e siesta: 3 -118089.2651 -118089.2593 -118089.2593 0.0219 -4.0974 Dipole moment in unit cell = 0.0000 -0.0000 -4.7647 D Electric field for dipole correction = -0.000000 0.000000 0.001317 Ry/Bohr/e siesta: 4 -118089.2651 -118089.2612 -118089.2612 0.0144 -4.1094 Dipole moment in unit cell = 0.0000 -0.0000 -4.6752 D Electric field for dipole correction = -0.000000 0.000000 0.001292 Ry/Bohr/e siesta: 5 -118089.2657 -118089.2636 -118089.2636 0.0031 -4.1281 Dipole moment in unit cell = 0.0000 -0.0000 -4.6351 D Electric field for dipole correction = -0.000000 0.000000 0.001281 Ry/Bohr/e siesta: 6 -118089.2657 -118089.2648 -118089.2648 0.0005 -4.1197 Dipole moment in unit cell = 0.0000 -0.0000 -4.6419 D Electric field for dipole correction = -0.000000 0.000000 0.001283 Ry/Bohr/e siesta: E_KS(eV) = -118089.2648 siesta: Atomic forces (eV/Ang): 1 0.361109 -0.170888 -0.261950 2 -0.053218 -0.170287 0.079008 3 -0.044825 0.013936 -0.170858 4 0.075795 -0.076296 0.153744 5 -0.060854 -0.034624 -0.200320 6 -0.033496 -0.069424 0.182671 7 -0.012427 -0.237915 -0.141704 8 -0.006389 0.249667 0.034796 9 -0.156680 -0.069364 -0.209688 10 0.055785 -0.185448 0.084158 11 0.016479 0.008137 0.074792 12 0.002308 0.123367 -0.219975 13 0.038322 0.049234 0.100427 14 0.034213 -0.058510 0.086565 15 -0.057760 0.044949 0.126140 16 -0.027310 -0.055577 0.096596 17 -0.017173 -0.190848 -0.133692 18 0.006267 0.093983 0.036003 19 0.000061 0.152700 0.237219 20 0.149531 0.103776 -0.105710 21 -0.011612 0.163947 0.257670 22 -0.175129 0.099665 -0.029660 23 0.008100 -0.569268 0.305803 24 -0.010359 -0.035597 0.131772 25 0.016014 -0.028729 -0.025579 26 0.001976 -0.031024 0.070685 27 -0.025484 -0.036269 -0.056771 28 0.002517 -0.026405 0.074239 29 0.008610 -0.027104 0.076647 30 0.003944 0.044412 0.128213 31 0.004776 -0.016866 0.136207 32 0.032525 0.088641 0.094853 33 -0.007210 -0.011157 0.125662 34 -0.024509 0.089695 0.078120 35 0.004513 0.038991 -0.291914 36 -0.009023 0.059643 0.092294 37 0.007496 -0.106462 -0.040054 38 -0.000618 -0.015532 -0.038003 39 -0.005929 -0.045149 0.002242 40 -0.065088 0.040048 -0.010474 41 -0.004062 -0.048844 0.005284 42 0.055571 0.030086 -0.008982 43 -0.013294 0.074946 -0.011639 44 -0.001323 0.039887 -0.055538 45 -0.015325 0.007719 0.029906 46 -0.002508 0.104133 -0.096791 47 0.020564 0.079304 0.024336 48 -0.005601 0.046417 -0.026166 49 -0.002806 -0.179144 0.616835 50 -0.002550 0.125747 0.144299 51 -0.039612 -0.073810 -0.075873 52 0.075616 0.084640 0.419693 53 0.042260 -0.074289 -0.074934 54 -0.072020 0.075892 0.419914 55 -0.002429 0.199985 0.404290 56 -0.009955 -0.160064 0.353146 57 -0.003327 0.197018 0.325105 58 0.003664 -0.173336 0.323421 59 -0.001145 0.109277 0.297750 60 0.002503 -0.092892 0.092160 61 -0.012253 -0.186458 -0.089913 62 0.001961 0.162733 -0.080589 63 -0.024594 -0.170351 -0.105043 64 0.062311 0.169243 -0.128992 65 0.045711 -0.175659 -0.099901 66 -0.057088 0.171853 -0.115202 67 -0.002907 -0.105668 -0.312160 68 -0.002376 0.101861 -0.154846 69 -0.031700 -0.050501 -0.361763 70 -0.001465 0.028438 -0.044439 71 0.038268 -0.048872 -0.369362 72 0.006666 0.043003 -0.053689 73 0.001232 0.055847 0.043465 74 -0.002047 -0.041393 0.029127 75 0.007188 0.050930 0.038780 76 -0.006617 -0.036586 0.055679 77 -0.003938 0.050855 0.034411 78 0.013579 -0.039327 0.044066 79 0.000692 0.012179 0.139319 80 0.000877 -0.015132 0.025075 81 0.003980 0.004219 0.125935 82 0.003516 -0.003971 0.016980 83 -0.001960 0.004381 0.131467 84 -0.002797 -0.007630 0.026330 85 0.001933 0.006188 0.031678 86 -0.004542 0.066790 0.067071 87 -0.002150 0.006805 0.044938 88 -0.004527 0.067448 0.054197 89 -0.001908 0.004570 0.038451 90 0.006074 0.065775 0.070737 91 -0.002298 0.009992 -0.162254 92 -0.003385 -0.044710 -0.118716 93 0.000599 0.013628 -0.162039 94 0.001838 -0.049059 -0.117515 95 0.000773 0.006556 -0.170747 96 0.001003 -0.039254 -0.116001 97 0.000289 0.032228 0.176655 98 0.001256 0.011934 0.165501 99 -0.000290 0.032241 0.176141 100 0.001315 0.012798 0.164348 101 0.000582 0.031035 0.175943 102 -0.000896 0.012255 0.165195 103 0.002038 -0.026875 0.038384 104 0.001977 -0.012838 0.019288 105 -0.001716 -0.026110 0.039112 106 -0.001249 -0.012598 0.016745 107 0.000057 -0.025193 0.040097 108 0.000471 -0.011817 0.020144 109 0.000350 -0.177620 -0.174922 110 0.000476 -0.156794 -0.174715 111 -0.000440 -0.176703 -0.175210 112 -0.000652 -0.156192 -0.174096 113 -0.000987 -0.175608 -0.176371 114 -0.000748 -0.157848 -0.173277 115 -0.001137 0.064802 -0.210696 116 -0.001028 0.071538 -0.201478 117 0.000425 0.064422 -0.209510 118 -0.000768 0.069852 -0.202601 119 0.000409 0.062155 -0.211987 120 -0.000074 0.071494 -0.201706 121 -0.000278 0.068361 -0.340991 122 -0.000270 0.064639 -0.340622 123 0.000017 0.069073 -0.335715 124 0.000227 0.065752 -0.337294 125 0.000153 0.067756 -0.348924 126 0.000268 0.063339 -0.351993 127 -0.000043 -0.029834 -0.204056 128 0.000018 -0.030069 -0.206883 129 0.000039 -0.030725 -0.209067 130 -0.000048 -0.030528 -0.209037 131 0.000020 -0.028716 -0.195755 132 -0.000035 -0.028452 -0.195277 133 -0.162216 0.205646 0.209519 134 0.102134 0.211637 0.112594 ---------------------------------------- Tot 0.018764 -0.284118 -1.751592 ---------------------------------------- Max 0.616835 Res 0.125712 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.569268 constrained Stress-tensor-Voigt (kbar): -20.79 -19.21 -11.16 0.01 -0.38 -0.01 (Free)E + p*V (eV/cell) -118032.8462 Target enthalpy (eV/cell) -118089.2648 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 2.040 0.482 0.037 0.210 0.238 0.217 0.110 0.073 0.103 0.138 0.106 0.075 0.107 0.143 134 2.137 0.531 0.035 0.217 0.252 0.206 0.120 0.072 0.119 0.150 0.105 0.074 0.111 0.144 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.768 1.804 -0.018 1.769 1.726 1.745 -0.098 -0.085 -0.103 0.006 0.005 0.004 0.006 0.007 2 6.799 1.842 -0.031 1.651 1.925 1.688 -0.076 -0.148 -0.080 0.006 0.006 0.004 0.006 0.007 3 6.732 1.822 -0.018 1.722 1.718 1.722 -0.091 -0.078 -0.094 0.007 0.004 0.004 0.006 0.008 4 6.783 1.855 -0.033 1.689 1.881 1.652 -0.086 -0.138 -0.068 0.007 0.007 0.005 0.007 0.006 5 6.735 1.823 -0.018 1.723 1.718 1.725 -0.091 -0.078 -0.095 0.007 0.005 0.004 0.006 0.008 6 6.784 1.854 -0.033 1.689 1.882 1.653 -0.086 -0.138 -0.068 0.007 0.007 0.005 0.007 0.006 7 6.729 1.825 -0.019 1.745 1.727 1.691 -0.101 -0.081 -0.086 0.008 0.007 0.004 0.003 0.006 8 6.787 1.854 -0.034 1.646 1.884 1.700 -0.072 -0.140 -0.083 0.006 0.006 0.005 0.007 0.007 9 6.763 1.803 -0.017 1.767 1.726 1.740 -0.098 -0.085 -0.101 0.006 0.005 0.004 0.006 0.007 10 6.799 1.842 -0.031 1.651 1.924 1.688 -0.076 -0.148 -0.080 0.006 0.006 0.004 0.006 0.007 11 6.782 1.858 -0.035 1.674 1.881 1.666 -0.073 -0.139 -0.083 0.006 0.007 0.005 0.007 0.006 12 6.757 1.825 -0.022 1.754 1.705 1.740 -0.108 -0.080 -0.089 0.008 0.008 0.004 0.004 0.007 25 6.799 1.856 -0.040 1.793 1.694 1.767 -0.108 -0.092 -0.103 0.006 0.007 0.006 0.007 0.006 26 6.814 1.858 -0.043 1.739 1.791 1.747 -0.099 -0.113 -0.099 0.006 0.008 0.006 0.008 0.007 27 6.799 1.856 -0.040 1.793 1.695 1.767 -0.108 -0.092 -0.103 0.006 0.007 0.006 0.007 0.006 28 6.814 1.858 -0.043 1.739 1.791 1.747 -0.099 -0.113 -0.099 0.006 0.008 0.006 0.008 0.007 29 6.825 1.858 -0.045 1.799 1.726 1.767 -0.112 -0.098 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.802 1.858 -0.041 1.741 1.753 1.766 -0.099 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.802 1.858 -0.041 1.767 1.748 1.746 -0.104 -0.105 -0.098 0.006 0.008 0.006 0.007 0.006 32 6.823 1.859 -0.045 1.773 1.731 1.785 -0.106 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.802 1.858 -0.041 1.767 1.748 1.745 -0.104 -0.105 -0.098 0.006 0.008 0.006 0.007 0.006 34 6.823 1.859 -0.046 1.774 1.731 1.785 -0.106 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.829 1.861 -0.047 1.790 1.738 1.769 -0.112 -0.100 -0.105 0.007 0.008 0.006 0.008 0.007 36 6.806 1.858 -0.042 1.752 1.754 1.762 -0.100 -0.107 -0.103 0.006 0.007 0.006 0.008 0.006 49 6.822 1.854 -0.042 1.775 1.748 1.766 -0.106 -0.102 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.827 1.854 -0.042 1.764 1.764 1.768 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 51 6.837 1.854 -0.044 1.782 1.754 1.775 -0.109 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.762 1.760 1.765 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.838 1.854 -0.044 1.782 1.754 1.775 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.820 1.854 -0.042 1.762 1.760 1.765 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.827 1.855 -0.043 1.768 1.755 1.774 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.824 1.855 -0.043 1.766 1.764 1.763 -0.105 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.827 1.855 -0.043 1.769 1.754 1.774 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 58 6.823 1.855 -0.042 1.765 1.763 1.762 -0.105 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.828 1.855 -0.043 1.768 1.760 1.770 -0.105 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.043 1.771 1.762 1.771 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.773 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.819 1.854 -0.041 1.768 1.745 1.771 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 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 81 6.819 1.855 -0.041 1.768 1.745 1.771 -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 1.749 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.041 1.768 1.746 1.771 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.766 1.749 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 6.856 1.867 -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 1.737 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 1.737 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 1.737 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 11.159 0.333 0.257 1.975 1.980 1.968 1.975 1.976 0.006 0.007 0.009 0.008 0.007 0.217 0.231 0.211 14 11.182 0.332 0.238 1.973 1.980 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.006 0.232 0.233 0.240 15 11.158 0.331 0.257 1.975 1.980 1.968 1.975 1.976 0.006 0.007 0.009 0.008 0.007 0.217 0.231 0.211 16 11.182 0.332 0.238 1.973 1.980 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.006 0.232 0.233 0.240 17 11.173 0.292 0.307 1.983 1.971 1.966 1.980 1.966 0.005 0.008 0.008 0.006 0.002 0.229 0.236 0.212 18 11.197 0.374 0.227 1.969 1.984 1.975 1.980 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.235 0.254 19 11.198 0.380 0.224 1.974 1.979 1.976 1.982 1.970 0.006 0.006 0.008 0.004 0.006 0.240 0.235 0.207 20 11.174 0.308 0.298 1.971 1.978 1.968 1.973 1.976 0.004 0.006 0.008 0.008 0.005 0.205 0.233 0.232 21 11.197 0.379 0.224 1.974 1.979 1.976 1.982 1.970 0.006 0.006 0.008 0.004 0.006 0.239 0.236 0.208 22 11.175 0.309 0.298 1.971 1.978 1.968 1.973 1.977 0.004 0.006 0.008 0.008 0.005 0.206 0.233 0.232 23 11.170 0.323 0.287 1.982 1.970 1.966 1.981 1.966 0.006 0.008 0.008 0.007 0.004 0.229 0.231 0.202 24 11.205 0.375 0.234 1.970 1.982 1.975 1.977 1.971 0.006 0.004 0.008 0.007 0.006 0.197 0.235 0.257 37 11.199 0.382 0.211 1.978 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.233 0.230 0.228 38 11.185 0.354 0.227 1.975 1.981 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.223 0.230 0.237 39 11.168 0.323 0.243 1.978 1.979 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.233 0.229 40 11.204 0.392 0.206 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.226 0.234 41 11.169 0.323 0.243 1.978 1.979 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.233 0.229 42 11.204 0.392 0.206 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.226 0.234 43 11.188 0.365 0.221 1.976 1.980 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.223 0.229 0.237 44 11.194 0.367 0.221 1.977 1.980 1.975 1.980 1.975 0.006 0.005 0.006 0.005 0.005 0.236 0.229 0.226 45 11.191 0.361 0.224 1.977 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.226 0.229 0.238 46 11.176 0.336 0.237 1.977 1.978 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.235 0.230 0.227 47 11.188 0.363 0.222 1.976 1.980 1.973 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.223 0.229 0.237 48 11.194 0.366 0.221 1.977 1.980 1.975 1.980 1.975 0.006 0.005 0.006 0.005 0.006 0.236 0.230 0.226 61 11.164 0.321 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.229 62 11.172 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.231 0.234 63 11.170 0.325 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 64 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 0.228 0.230 0.234 65 11.170 0.326 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 66 11.166 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.230 0.234 67 11.168 0.333 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.227 68 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.231 69 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.233 0.228 70 11.172 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.233 0.228 72 11.172 0.342 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 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 0.231 91 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 0.228 0.229 0.227 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 0.227 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 0.228 0.229 0.227 94 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 0.227 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 0.228 0.229 0.227 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 0.227 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 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 1.097 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 6. Mean atomic displacement = 0.0243 * Maximum dynamic memory allocated = 329 MB siesta: ============================== Begin CG move = 21 ============================== outcoor: Atomic coordinates (fractional): 0.46475081 0.42496429 0.38325687 2 1 O 0.48662876 0.91463816 0.37707298 2 2 O 0.97078658 0.18196628 0.38367801 2 3 O 0.98419372 0.66615421 0.37869477 2 4 O 0.66450118 0.18183872 0.38367690 2 5 O 0.65121502 0.66615007 0.37869212 2 6 O 0.81769186 0.39861907 0.38469623 2 7 O 0.81768370 0.91833222 0.37758751 2 8 O 0.17139879 0.42525568 0.38331215 2 9 O 0.14883690 0.91456163 0.37713354 2 10 O 0.31780227 0.16688072 0.37949912 2 11 O 0.31772330 0.64722969 0.38340586 2 12 O 0.62713880 0.34925191 0.36602263 3 13 Zn 0.65285858 0.83446354 0.36642710 3 14 Zn 1.00838710 0.34932940 0.36603331 3 15 Zn 0.98264260 0.83451287 0.36648917 3 16 Zn 0.31762210 0.31487608 0.36156538 3 17 Zn 0.31768797 0.83841809 0.36822204 3 18 Zn 0.47772287 0.07873329 0.36729745 3 19 Zn 0.49645317 0.60248856 0.36145713 3 20 Zn 0.15770212 0.07871610 0.36739966 3 21 Zn 0.13897653 0.60240962 0.36151832 3 22 Zn 0.81771487 0.06779421 0.36177246 3 23 Zn 0.81763550 0.59337152 0.36645759 3 24 Zn 0.64853289 0.33076169 0.32540623 2 25 O 0.65097577 0.82858510 0.32228455 2 26 O 0.98685042 0.33088347 0.32542555 2 27 O 0.98444649 0.82879417 0.32234668 2 28 O 0.31770836 0.33085683 0.32153366 2 29 O 0.31771532 0.82657019 0.32445122 2 30 O 0.48556530 0.08490287 0.32368517 2 31 O 0.48225266 0.57865162 0.32142843 2 32 O 0.14995940 0.08481293 0.32373371 2 33 O 0.15342557 0.57852857 0.32144988 2 34 O 0.81765156 0.08694794 0.32151138 2 35 O 0.81750034 0.57671675 0.32355039 2 36 O 0.81773574 0.41175527 0.30969289 3 37 Zn 0.81772256 0.91171033 0.30934319 3 38 Zn 0.14969010 0.41214545 0.30804330 3 39 Zn 0.15171471 0.91292576 0.31001042 3 40 Zn 0.48567469 0.41216995 0.30804590 3 41 Zn 0.48373129 0.91292698 0.31002670 3 42 Zn 0.64901432 0.16369713 0.30791917 3 43 Zn 0.65317974 0.66334501 0.30806772 3 44 Zn 0.31762297 0.16090703 0.30774820 3 45 Zn 0.31769749 0.66742756 0.30726585 3 46 Zn 0.98649963 0.16372364 0.30802146 3 47 Zn 0.98210314 0.66338337 0.30841643 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 0.31712800 0.50074791 0.39452615 1 133 Al 0.81807178 0.24989810 0.39417253 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.0239 D Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.3548 -118089.2266 -118089.2266 0.0488 -4.1297 Dipole moment in unit cell = 0.0000 -0.0000 -2.8810 D Electric field for dipole correction = -0.000000 0.000000 0.000796 Ry/Bohr/e siesta: 2 -118089.4648 -118089.2974 -118089.2974 0.0279 -4.2424 Dipole moment in unit cell = 0.0000 -0.0000 -3.9503 D Electric field for dipole correction = -0.000000 0.000000 0.001092 Ry/Bohr/e siesta: 3 -118089.3514 -118089.2816 -118089.2816 0.0156 -4.1983 Dipole moment in unit cell = 0.0000 -0.0000 -4.0934 D Electric field for dipole correction = -0.000000 0.000000 0.001131 Ry/Bohr/e siesta: 4 -118089.3464 -118089.2933 -118089.2933 0.0112 -4.1778 Dipole moment in unit cell = 0.0000 -0.0000 -4.6766 D Electric field for dipole correction = -0.000000 0.000000 0.001293 Ry/Bohr/e siesta: 5 -118089.3373 -118089.3116 -118089.3116 0.0064 -4.1120 Dipole moment in unit cell = 0.0000 -0.0000 -4.5512 D Electric field for dipole correction = -0.000000 0.000000 0.001258 Ry/Bohr/e siesta: 6 -118089.3347 -118089.3196 -118089.3196 0.0033 -4.1406 Dipole moment in unit cell = 0.0000 -0.0000 -4.5611 D Electric field for dipole correction = -0.000000 0.000000 0.001261 Ry/Bohr/e siesta: 7 -118089.3341 -118089.3235 -118089.3235 0.0026 -4.1491 Dipole moment in unit cell = 0.0000 -0.0000 -4.5589 D Electric field for dipole correction = -0.000000 0.000000 0.001260 Ry/Bohr/e siesta: 8 -118089.3337 -118089.3274 -118089.3274 0.0008 -4.1483 Dipole moment in unit cell = 0.0000 -0.0000 -4.5633 D Electric field for dipole correction = -0.000000 0.000000 0.001261 Ry/Bohr/e siesta: 9 -118089.3337 -118089.3275 -118089.3275 0.0007 -4.1470 Dipole moment in unit cell = 0.0000 -0.0000 -4.5532 D Electric field for dipole correction = -0.000000 0.000000 0.001259 Ry/Bohr/e siesta: 10 -118089.3338 -118089.3308 -118089.3308 0.0004 -4.1462 Dipole moment in unit cell = 0.0000 -0.0000 -4.5540 D Electric field for dipole correction = -0.000000 0.000000 0.001259 Ry/Bohr/e siesta: E_KS(eV) = -118089.3310 siesta: Atomic forces (eV/Ang): 1 -0.449992 0.249510 0.016838 2 -0.006133 -0.015171 0.088968 3 0.021408 -0.044452 -0.138944 4 -0.126210 -0.116436 0.090375 5 0.115992 0.010954 -0.112342 6 0.112982 -0.100493 0.095034 7 0.021542 0.494847 -0.251911 8 0.004892 -0.296544 0.241726 9 0.104300 0.075201 -0.065584 10 0.007061 -0.002017 0.105739 11 -0.015020 0.057085 0.177428 12 -0.003172 0.170019 -0.147912 13 0.165007 -0.193164 -0.325454 14 -0.004901 -0.066643 0.124789 15 -0.139576 -0.160154 -0.329153 16 -0.010835 -0.053983 0.144514 17 0.038744 -0.232125 0.009404 18 0.013164 -0.066736 -0.047470 19 0.133563 -0.044941 0.231650 20 -0.004474 0.236424 -0.096714 21 -0.119257 -0.045403 0.211036 22 0.001890 0.259054 -0.175635 23 -0.017474 0.353790 -0.146501 24 0.002126 -0.010488 0.192930 25 -0.030793 0.079816 0.035482 26 0.019631 -0.034881 0.134191 27 0.042383 0.081003 0.060119 28 -0.013036 -0.023514 0.145744 29 -0.007079 -0.006553 0.084619 30 -0.003296 0.028795 0.074323 31 -0.043493 -0.061045 0.143107 32 0.000351 0.095525 0.077906 33 0.037502 -0.062113 0.155667 34 -0.012411 0.099949 0.118834 35 0.002825 -0.210638 -0.017246 36 -0.004503 0.059697 0.144993 37 -0.014164 -0.012809 -0.205239 38 -0.003687 0.086125 -0.118989 39 0.004220 -0.007794 -0.039190 40 0.000920 0.049342 -0.006608 41 0.010042 -0.009924 -0.017489 42 -0.002468 0.049601 0.000096 43 -0.092359 0.067152 -0.122308 44 0.015427 0.052067 -0.086459 45 0.013222 -0.058164 0.004469 46 0.006476 0.182193 -0.012327 47 0.089906 0.047309 -0.076798 48 0.002822 0.037670 -0.066244 49 -0.002857 -0.158470 0.710620 50 -0.003164 0.098067 0.192451 51 -0.036801 -0.064717 0.002081 52 0.074868 0.070948 0.479528 53 0.039710 -0.062577 -0.004147 54 -0.070330 0.060519 0.477717 55 -0.017270 0.191852 0.473933 56 -0.004990 -0.151237 0.348646 57 0.012064 0.189150 0.402334 58 -0.003654 -0.165338 0.346127 59 -0.001307 0.095573 0.341312 60 0.004205 -0.079719 0.088547 61 -0.011729 -0.158515 -0.060658 62 0.007343 0.131349 -0.088283 63 -0.008008 -0.150522 -0.094557 64 0.058475 0.143924 -0.131255 65 0.028591 -0.155618 -0.090538 66 -0.059035 0.148892 -0.113432 67 -0.003712 -0.104152 -0.298251 68 -0.002521 0.115866 -0.160829 69 -0.037875 -0.064492 -0.343753 70 -0.002797 0.039034 -0.051321 71 0.045257 -0.063270 -0.350353 72 0.008186 0.059621 -0.062940 73 0.001124 0.049332 0.034856 74 -0.002915 -0.034890 0.032301 75 0.004730 0.045824 0.033319 76 -0.006826 -0.030819 0.061993 77 -0.001413 0.045677 0.028895 78 0.014583 -0.033869 0.048993 79 0.000871 0.014108 0.135849 80 0.001002 -0.018070 0.030095 81 0.005161 0.008250 0.115870 82 0.004175 -0.007253 0.021051 83 -0.003350 0.008566 0.121798 84 -0.003592 -0.011688 0.031558 85 0.000726 0.007546 0.038273 86 -0.005262 0.066355 0.064210 87 -0.002235 0.006425 0.047288 88 -0.005004 0.067254 0.050488 89 -0.000616 0.005804 0.044992 90 0.007280 0.065198 0.066498 91 -0.004517 0.004411 -0.160347 92 -0.003826 -0.039655 -0.119502 93 0.000769 0.007743 -0.158813 94 0.002233 -0.042865 -0.117766 95 0.002819 0.000572 -0.169107 96 0.001057 -0.034056 -0.116872 97 0.000307 0.032053 0.175014 98 0.001330 0.012257 0.167178 99 -0.000028 0.031684 0.173721 100 0.001498 0.013115 0.165536 101 0.000263 0.030517 0.173604 102 -0.001193 0.012628 0.166578 103 0.002000 -0.025269 0.036974 104 0.001897 -0.014474 0.019353 105 -0.002097 -0.024517 0.038552 106 -0.001318 -0.014068 0.017156 107 0.000462 -0.023647 0.039388 108 0.000610 -0.013272 0.020414 109 0.000604 -0.176301 -0.173952 110 0.000630 -0.157802 -0.175407 111 -0.000735 -0.175427 -0.174236 112 -0.000876 -0.157240 -0.174692 113 -0.000944 -0.174346 -0.175174 114 -0.000669 -0.159133 -0.173765 115 -0.001379 0.064102 -0.209857 116 -0.001146 0.072036 -0.201668 117 0.000731 0.063713 -0.208707 118 -0.000593 0.070377 -0.202886 119 0.000344 0.061497 -0.211609 120 -0.000126 0.072063 -0.202056 121 -0.000364 0.068571 -0.340852 122 -0.000332 0.064601 -0.339921 123 0.000005 0.069257 -0.335646 124 0.000223 0.065695 -0.336639 125 0.000247 0.067973 -0.348794 126 0.000320 0.063289 -0.351301 127 -0.000048 -0.029837 -0.204631 128 0.000010 -0.030200 -0.207378 129 0.000038 -0.030747 -0.209646 130 -0.000050 -0.030671 -0.209535 131 0.000026 -0.028724 -0.196331 132 -0.000025 -0.028587 -0.195773 133 0.287624 -0.256503 -0.051681 134 -0.144399 -0.654656 0.348598 ---------------------------------------- Tot 0.026531 -0.166977 -1.587700 ---------------------------------------- Max 0.710620 Res 0.137443 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.654656 constrained Stress-tensor-Voigt (kbar): -20.72 -19.42 -10.33 -0.03 -0.10 -0.01 (Free)E + p*V (eV/cell) -118033.6659 Target enthalpy (eV/cell) -118089.3310 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 2.044 0.494 0.035 0.209 0.238 0.217 0.109 0.072 0.106 0.138 0.105 0.074 0.106 0.141 134 2.121 0.511 0.036 0.210 0.254 0.199 0.119 0.074 0.125 0.154 0.110 0.071 0.114 0.145 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.758 1.799 -0.016 1.766 1.731 1.728 -0.097 -0.085 -0.096 0.006 0.005 0.004 0.006 0.007 2 6.798 1.842 -0.031 1.653 1.925 1.685 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.007 3 6.736 1.821 -0.018 1.721 1.727 1.721 -0.091 -0.079 -0.094 0.007 0.005 0.004 0.006 0.008 4 6.780 1.857 -0.034 1.690 1.872 1.653 -0.086 -0.137 -0.068 0.007 0.007 0.006 0.007 0.006 5 6.733 1.820 -0.017 1.720 1.727 1.717 -0.091 -0.079 -0.093 0.007 0.004 0.004 0.006 0.008 6 6.780 1.858 -0.034 1.690 1.872 1.653 -0.086 -0.137 -0.068 0.007 0.007 0.005 0.007 0.006 7 6.750 1.825 -0.022 1.772 1.734 1.692 -0.110 -0.081 -0.088 0.008 0.007 0.004 0.004 0.007 8 6.790 1.854 -0.034 1.646 1.880 1.706 -0.069 -0.139 -0.085 0.006 0.006 0.005 0.007 0.007 9 6.766 1.801 -0.017 1.769 1.731 1.736 -0.098 -0.085 -0.099 0.006 0.005 0.004 0.006 0.007 10 6.798 1.842 -0.031 1.653 1.925 1.685 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.007 11 6.784 1.858 -0.035 1.677 1.881 1.668 -0.074 -0.139 -0.083 0.006 0.006 0.005 0.007 0.006 12 6.763 1.826 -0.024 1.759 1.709 1.738 -0.110 -0.080 -0.089 0.009 0.008 0.004 0.004 0.007 25 6.799 1.856 -0.040 1.791 1.698 1.765 -0.107 -0.093 -0.103 0.007 0.007 0.006 0.007 0.006 26 6.812 1.858 -0.043 1.739 1.789 1.746 -0.099 -0.113 -0.099 0.006 0.008 0.006 0.008 0.007 27 6.799 1.856 -0.040 1.791 1.698 1.765 -0.108 -0.093 -0.103 0.007 0.007 0.006 0.007 0.006 28 6.812 1.858 -0.043 1.738 1.790 1.747 -0.099 -0.113 -0.099 0.006 0.008 0.006 0.008 0.007 29 6.827 1.859 -0.046 1.800 1.726 1.768 -0.112 -0.097 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.800 1.859 -0.041 1.741 1.751 1.765 -0.099 -0.106 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.799 1.858 -0.041 1.765 1.746 1.744 -0.104 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 32 6.822 1.859 -0.045 1.773 1.730 1.785 -0.106 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.798 1.858 -0.041 1.765 1.746 1.744 -0.104 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 34 6.822 1.859 -0.045 1.773 1.730 1.785 -0.106 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.828 1.860 -0.047 1.789 1.740 1.766 -0.112 -0.101 -0.104 0.007 0.008 0.006 0.008 0.007 36 6.804 1.858 -0.042 1.753 1.749 1.762 -0.100 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 49 6.819 1.854 -0.042 1.773 1.747 1.765 -0.105 -0.102 -0.104 0.007 0.008 0.006 0.007 0.006 50 6.826 1.854 -0.042 1.765 1.763 1.768 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.836 1.854 -0.044 1.781 1.754 1.775 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.819 1.854 -0.041 1.762 1.758 1.764 -0.103 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.836 1.854 -0.044 1.781 1.754 1.775 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.819 1.854 -0.041 1.762 1.759 1.764 -0.103 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.825 1.855 -0.043 1.766 1.755 1.772 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.825 1.855 -0.043 1.767 1.763 1.764 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.825 1.855 -0.043 1.767 1.754 1.773 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 58 6.823 1.855 -0.042 1.766 1.762 1.763 -0.105 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.827 1.856 -0.043 1.768 1.759 1.770 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.761 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 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 74 6.832 1.855 -0.043 1.772 1.764 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.819 1.854 -0.041 1.768 1.745 1.771 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 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 81 6.819 1.855 -0.041 1.768 1.746 1.771 -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 1.768 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 1.749 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 6.856 1.867 -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 1.737 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 11.153 0.323 0.261 1.974 1.980 1.970 1.975 1.976 0.006 0.007 0.009 0.008 0.007 0.218 0.232 0.210 14 11.185 0.333 0.238 1.973 1.980 1.975 1.980 1.973 0.005 0.004 0.007 0.005 0.006 0.232 0.234 0.240 15 11.154 0.324 0.261 1.974 1.980 1.970 1.975 1.976 0.006 0.007 0.009 0.008 0.007 0.217 0.232 0.210 16 11.185 0.333 0.238 1.973 1.980 1.975 1.980 1.973 0.005 0.004 0.007 0.005 0.006 0.232 0.234 0.240 17 11.171 0.289 0.309 1.983 1.971 1.966 1.980 1.967 0.005 0.008 0.008 0.006 0.002 0.229 0.236 0.211 18 11.195 0.370 0.230 1.969 1.985 1.975 1.980 1.971 0.006 0.003 0.008 0.007 0.007 0.196 0.236 0.254 19 11.198 0.383 0.221 1.974 1.980 1.976 1.982 1.970 0.007 0.006 0.008 0.004 0.006 0.239 0.235 0.208 20 11.174 0.305 0.302 1.972 1.978 1.968 1.973 1.976 0.004 0.006 0.008 0.008 0.005 0.205 0.233 0.231 21 11.198 0.384 0.220 1.974 1.980 1.976 1.982 1.970 0.007 0.006 0.008 0.004 0.006 0.239 0.235 0.208 22 11.174 0.304 0.303 1.972 1.978 1.968 1.973 1.976 0.004 0.006 0.008 0.008 0.005 0.205 0.233 0.232 23 11.169 0.318 0.292 1.982 1.968 1.968 1.981 1.964 0.006 0.008 0.009 0.007 0.004 0.228 0.233 0.202 24 11.210 0.381 0.232 1.970 1.982 1.976 1.977 1.972 0.006 0.004 0.008 0.007 0.006 0.197 0.235 0.258 37 11.201 0.386 0.208 1.978 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.233 0.230 0.228 38 11.189 0.358 0.225 1.975 1.981 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.224 0.231 0.237 39 11.169 0.326 0.241 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.233 0.229 40 11.207 0.398 0.203 1.976 1.980 1.976 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.226 0.234 41 11.169 0.326 0.241 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.232 0.229 42 11.208 0.398 0.203 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.226 0.234 43 11.188 0.364 0.221 1.976 1.979 1.974 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.224 0.229 0.237 44 11.195 0.367 0.221 1.977 1.980 1.975 1.980 1.976 0.006 0.005 0.006 0.005 0.005 0.236 0.230 0.227 45 11.194 0.364 0.222 1.977 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.230 0.238 46 11.178 0.339 0.235 1.977 1.978 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.235 0.230 0.227 47 11.187 0.362 0.222 1.976 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.223 0.229 0.237 48 11.196 0.367 0.221 1.977 1.980 1.975 1.980 1.975 0.006 0.005 0.006 0.005 0.006 0.236 0.231 0.227 61 11.164 0.322 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.229 62 11.173 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.229 0.232 0.234 63 11.170 0.326 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 64 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 0.233 65 11.171 0.327 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 66 11.165 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.233 67 11.167 0.333 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.227 68 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 0.229 0.231 0.231 69 11.176 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.233 0.228 70 11.173 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.176 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.233 0.228 72 11.172 0.342 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 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 0.231 91 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 0.227 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 0.227 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 0.228 0.229 0.227 94 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 0.227 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 0.227 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 0.227 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 0.201 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 = 1128.000 * Maximum dynamic memory allocated = 330 MB siesta: ============================== Begin CG move = 22 ============================== outcoor: Atomic coordinates (fractional): 0.46467276 0.42501337 0.38328619 2 1 O 0.48660671 0.91470437 0.37704920 2 2 O 0.97077568 0.18195776 0.38369808 2 3 O 0.98418318 0.66617505 0.37865219 2 4 O 0.66454771 0.18184450 0.38369881 2 5 O 0.65121884 0.66617289 0.37864694 2 6 O 0.81769741 0.39872035 0.38470004 2 7 O 0.81768513 0.91829462 0.37756432 2 8 O 0.17140362 0.42527770 0.38333834 2 9 O 0.14885698 0.91463228 0.37711052 2 10 O 0.31779713 0.16691106 0.37947245 2 11 O 0.31772079 0.64721629 0.38344298 2 12 O 0.62722997 0.34917790 0.36599996 3 13 Zn 0.65283221 0.83451323 0.36640873 3 14 Zn 1.00829932 0.34924733 0.36600932 3 15 Zn 0.98266539 0.83455972 0.36646944 3 16 Zn 0.31762750 0.31499780 0.36157839 3 17 Zn 0.31768626 0.83836234 0.36820762 3 18 Zn 0.47769389 0.07871741 0.36725632 3 19 Zn 0.49637595 0.60236086 0.36146752 3 20 Zn 0.15773330 0.07869763 0.36735580 3 21 Zn 0.13905580 0.60228799 0.36152294 3 22 Zn 0.81771385 0.06797850 0.36176346 3 23 Zn 0.81764045 0.59343252 0.36643828 3 24 Zn 0.64852142 0.33078237 0.32539470 2 25 O 0.65097013 0.82859897 0.32227714 2 26 O 0.98686489 0.33090653 0.32541537 2 27 O 0.98445114 0.82880595 0.32233889 2 28 O 0.31770571 0.33086640 0.32153854 2 29 O 0.31771325 0.82653057 0.32443687 2 30 O 0.48555397 0.08488189 0.32366388 2 31 O 0.48223988 0.57863088 0.32143099 2 32 O 0.14997231 0.08478957 0.32371303 2 33 O 0.15343089 0.57851015 0.32145262 2 34 O 0.81764827 0.08688052 0.32151914 2 35 O 0.81750591 0.57671787 0.32353805 2 36 O 0.81773265 0.41178778 0.30967605 3 37 Zn 0.81772185 0.91171835 0.30933828 3 38 Zn 0.14971059 0.41215397 0.30803475 3 39 Zn 0.15173631 0.91290742 0.31000283 3 40 Zn 0.48565799 0.41217852 0.30803813 3 41 Zn 0.48371066 0.91291110 0.31001912 3 42 Zn 0.64901105 0.16367790 0.30790311 3 43 Zn 0.65316688 0.66335010 0.30807416 3 44 Zn 0.31762988 0.16091454 0.30774311 3 45 Zn 0.31769917 0.66736117 0.30726983 3 46 Zn 0.98649978 0.16370201 0.30800449 3 47 Zn 0.98212203 0.66338716 0.30841686 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 0.31717705 0.50068381 0.39454685 1 133 Al 0.81804719 0.24983171 0.39422213 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 23 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.5248 D Electric field for dipole correction = -0.000000 0.000000 0.001251 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.3343 -118089.3362 -118089.3362 0.0028 -4.1462 Dipole moment in unit cell = 0.0000 -0.0000 -4.6854 D Electric field for dipole correction = -0.000000 0.000000 0.001295 Ry/Bohr/e siesta: 2 -118089.3337 -118089.3331 -118089.3331 0.0020 -4.1358 Dipole moment in unit cell = 0.0000 -0.0000 -4.5820 D Electric field for dipole correction = -0.000000 0.000000 0.001266 Ry/Bohr/e siesta: 3 -118089.3338 -118089.3350 -118089.3350 0.0016 -4.1425 Dipole moment in unit cell = 0.0000 -0.0000 -4.5533 D Electric field for dipole correction = -0.000000 0.000000 0.001259 Ry/Bohr/e siesta: 4 -118089.3341 -118089.3344 -118089.3344 0.0005 -4.1465 Dipole moment in unit cell = 0.0000 -0.0000 -4.5543 D Electric field for dipole correction = -0.000000 0.000000 0.001259 Ry/Bohr/e siesta: 5 -118089.3341 -118089.3344 -118089.3344 0.0004 -4.1465 Dipole moment in unit cell = 0.0000 -0.0000 -4.5584 D Electric field for dipole correction = -0.000000 0.000000 0.001260 Ry/Bohr/e siesta: E_KS(eV) = -118089.3341 siesta: Atomic forces (eV/Ang): 1 -0.404005 0.225107 0.001175 2 -0.009585 -0.024184 0.086979 3 0.016805 -0.040360 -0.138729 4 -0.114624 -0.113652 0.092157 5 0.107569 0.009646 -0.115675 6 0.104761 -0.098333 0.098206 7 0.019459 0.447862 -0.243519 8 0.004507 -0.261875 0.229707 9 0.087554 0.065488 -0.073441 10 0.010284 -0.013052 0.104163 11 -0.013122 0.055269 0.172584 12 -0.002987 0.167214 -0.149896 13 0.156160 -0.180410 -0.302087 14 -0.003531 -0.066404 0.122606 15 -0.134941 -0.151650 -0.308121 16 -0.014089 -0.053792 0.139114 17 0.035628 -0.221620 0.001430 18 0.009589 -0.056748 -0.045903 19 0.124662 -0.036039 0.236989 20 0.009435 0.229849 -0.100394 21 -0.112943 -0.034617 0.220733 22 -0.006277 0.246902 -0.167294 23 -0.016061 0.304324 -0.113113 24 0.001507 -0.008350 0.184926 25 -0.028427 0.073750 0.033994 26 0.018425 -0.034842 0.129859 27 0.038748 0.074140 0.055373 28 -0.012295 -0.023744 0.141097 29 -0.006137 -0.007637 0.084531 30 -0.002912 0.029431 0.077666 31 -0.040656 -0.058106 0.143255 32 0.001713 0.095306 0.078541 33 0.034384 -0.058938 0.154762 34 -0.012459 0.099339 0.116627 35 0.003144 -0.195623 -0.032522 36 -0.004685 0.059110 0.141499 37 -0.012468 -0.018380 -0.196619 38 -0.003369 0.080566 -0.115684 39 0.004773 -0.007248 -0.034646 40 -0.001710 0.047707 -0.007942 41 0.008746 -0.011403 -0.016003 42 -0.000069 0.048305 -0.001071 43 -0.088424 0.067377 -0.120641 44 0.014872 0.052089 -0.083036 45 0.012242 -0.054400 0.005478 46 0.006645 0.178948 -0.016850 47 0.086005 0.047486 -0.075983 48 0.003174 0.038292 -0.063808 49 -0.002854 -0.159834 0.705690 50 -0.003145 0.099577 0.189492 51 -0.036752 -0.065136 -0.002107 52 0.074785 0.071700 0.475899 53 0.039632 -0.063109 -0.007944 54 -0.070299 0.061325 0.474191 55 -0.016275 0.192423 0.470431 56 -0.005203 -0.151652 0.348810 57 0.011032 0.189703 0.398572 58 -0.003310 -0.165705 0.344705 59 -0.001332 0.096428 0.338537 60 0.004106 -0.080544 0.088614 61 -0.011760 -0.160128 -0.062321 62 0.007030 0.133080 -0.087981 63 -0.009022 -0.151669 -0.095205 64 0.058742 0.145425 -0.131175 65 0.029641 -0.156786 -0.091136 66 -0.058964 0.150258 -0.113574 67 -0.003660 -0.104413 -0.299094 68 -0.002516 0.115184 -0.160479 69 -0.037587 -0.063763 -0.344960 70 -0.002668 0.038521 -0.050955 71 0.044910 -0.062513 -0.351622 72 0.008045 0.058763 -0.062429 73 0.001137 0.049657 0.035406 74 -0.002858 -0.035236 0.032170 75 0.004847 0.046073 0.033682 76 -0.006818 -0.031141 0.061733 77 -0.001519 0.045924 0.029251 78 0.014522 -0.034181 0.048810 79 0.000856 0.014011 0.136139 80 0.000997 -0.017877 0.029865 81 0.005079 0.008045 0.116469 82 0.004130 -0.007080 0.020856 83 -0.003282 0.008362 0.122358 84 -0.003537 -0.011455 0.031305 85 0.000774 0.007468 0.037834 86 -0.005233 0.066387 0.064300 87 -0.002229 0.006451 0.047050 88 -0.004980 0.067276 0.050621 89 -0.000670 0.005727 0.044547 90 0.007225 0.065237 0.066659 91 -0.004398 0.004709 -0.160481 92 -0.003812 -0.039944 -0.119503 93 0.000761 0.008069 -0.159016 94 0.002213 -0.043196 -0.117794 95 0.002709 0.000886 -0.169234 96 0.001061 -0.034350 -0.116873 97 0.000327 0.032039 0.175083 98 0.001338 0.012233 0.167059 99 -0.000047 0.031708 0.173835 100 0.001497 0.013070 0.165456 101 0.000275 0.030537 0.173715 102 -0.001180 0.012577 0.166483 103 0.001995 -0.025325 0.037035 104 0.001905 -0.014354 0.019306 105 -0.002065 -0.024591 0.038564 106 -0.001317 -0.013963 0.017098 107 0.000447 -0.023716 0.039420 108 0.000611 -0.013164 0.020356 109 0.000590 -0.176388 -0.173970 110 0.000626 -0.157756 -0.175343 111 -0.000720 -0.175512 -0.174257 112 -0.000867 -0.157193 -0.174633 113 -0.000944 -0.174428 -0.175202 114 -0.000673 -0.159078 -0.173711 115 -0.001370 0.064143 -0.209886 116 -0.001144 0.072015 -0.201631 117 0.000718 0.063755 -0.208735 118 -0.000600 0.070359 -0.202847 119 0.000348 0.061534 -0.211615 120 -0.000125 0.072040 -0.202010 121 -0.000354 0.068525 -0.341116 122 -0.000330 0.064548 -0.340214 123 0.000006 0.069198 -0.335904 124 0.000223 0.065656 -0.336921 125 0.000238 0.067919 -0.349056 126 0.000321 0.063246 -0.351582 127 -0.000048 -0.029790 -0.204290 128 0.000009 -0.030154 -0.207041 129 0.000038 -0.030701 -0.209307 130 -0.000050 -0.030625 -0.209198 131 0.000026 -0.028676 -0.195992 132 -0.000024 -0.028541 -0.195436 133 0.263468 -0.231999 -0.037594 134 -0.130987 -0.601498 0.331629 ---------------------------------------- Tot 0.026727 -0.163292 -1.601863 ---------------------------------------- Max 0.705690 Res 0.133886 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.601498 constrained Stress-tensor-Voigt (kbar): -20.72 -19.40 -10.36 -0.03 -0.11 -0.01 (Free)E + p*V (eV/cell) -118033.6537 Target enthalpy (eV/cell) -118089.3341 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 2.044 0.493 0.036 0.209 0.238 0.217 0.109 0.072 0.106 0.138 0.105 0.074 0.106 0.141 134 2.123 0.512 0.036 0.211 0.254 0.200 0.119 0.074 0.124 0.154 0.110 0.071 0.113 0.145 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.759 1.800 -0.016 1.766 1.731 1.729 -0.097 -0.085 -0.097 0.006 0.005 0.004 0.006 0.007 2 6.798 1.842 -0.031 1.653 1.925 1.685 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.007 3 6.736 1.821 -0.018 1.721 1.727 1.722 -0.091 -0.079 -0.094 0.007 0.005 0.004 0.006 0.008 4 6.780 1.857 -0.034 1.690 1.873 1.653 -0.086 -0.137 -0.068 0.007 0.007 0.005 0.007 0.006 5 6.733 1.820 -0.017 1.720 1.727 1.717 -0.091 -0.079 -0.093 0.007 0.004 0.004 0.006 0.008 6 6.781 1.858 -0.034 1.690 1.873 1.653 -0.086 -0.137 -0.068 0.007 0.007 0.005 0.007 0.006 7 6.749 1.825 -0.022 1.770 1.734 1.692 -0.110 -0.081 -0.088 0.008 0.007 0.004 0.004 0.007 8 6.790 1.854 -0.034 1.646 1.880 1.705 -0.070 -0.139 -0.085 0.006 0.006 0.005 0.007 0.007 9 6.766 1.801 -0.017 1.769 1.731 1.737 -0.098 -0.085 -0.099 0.006 0.005 0.004 0.006 0.007 10 6.798 1.842 -0.031 1.653 1.925 1.685 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.007 11 6.784 1.858 -0.035 1.677 1.881 1.667 -0.074 -0.139 -0.083 0.006 0.006 0.005 0.007 0.006 12 6.763 1.826 -0.024 1.759 1.709 1.739 -0.109 -0.080 -0.089 0.009 0.008 0.004 0.004 0.007 25 6.799 1.856 -0.040 1.791 1.698 1.765 -0.107 -0.093 -0.103 0.007 0.007 0.006 0.007 0.006 26 6.812 1.858 -0.043 1.739 1.789 1.746 -0.099 -0.113 -0.099 0.006 0.008 0.006 0.008 0.007 27 6.799 1.856 -0.040 1.791 1.697 1.765 -0.108 -0.092 -0.103 0.007 0.007 0.006 0.007 0.006 28 6.812 1.858 -0.043 1.738 1.790 1.747 -0.099 -0.113 -0.099 0.006 0.008 0.006 0.008 0.007 29 6.827 1.859 -0.046 1.800 1.726 1.768 -0.112 -0.097 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.800 1.859 -0.041 1.741 1.751 1.765 -0.099 -0.106 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.799 1.858 -0.041 1.765 1.746 1.744 -0.104 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 32 6.822 1.859 -0.045 1.773 1.730 1.785 -0.106 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.798 1.858 -0.041 1.765 1.746 1.744 -0.104 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 34 6.822 1.859 -0.045 1.773 1.730 1.785 -0.106 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.828 1.860 -0.047 1.789 1.740 1.766 -0.112 -0.101 -0.104 0.007 0.008 0.006 0.008 0.007 36 6.804 1.858 -0.042 1.752 1.750 1.762 -0.100 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 49 6.820 1.854 -0.042 1.773 1.747 1.765 -0.105 -0.102 -0.104 0.007 0.008 0.006 0.007 0.006 50 6.826 1.854 -0.042 1.765 1.763 1.768 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.836 1.854 -0.044 1.781 1.754 1.775 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.819 1.854 -0.041 1.762 1.759 1.764 -0.103 -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 1.775 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.819 1.854 -0.041 1.762 1.759 1.764 -0.103 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.825 1.855 -0.043 1.766 1.755 1.772 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.825 1.855 -0.043 1.767 1.763 1.764 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.825 1.855 -0.043 1.767 1.754 1.773 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 58 6.823 1.855 -0.042 1.766 1.763 1.763 -0.105 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.827 1.856 -0.043 1.768 1.759 1.770 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.761 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 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 74 6.832 1.855 -0.043 1.772 1.764 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.819 1.854 -0.041 1.768 1.745 1.771 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 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 81 6.819 1.855 -0.041 1.768 1.745 1.771 -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 1.768 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 1.749 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 6.856 1.867 -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 1.737 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 11.154 0.324 0.261 1.974 1.980 1.970 1.975 1.976 0.006 0.007 0.009 0.008 0.007 0.218 0.232 0.210 14 11.185 0.333 0.238 1.973 1.980 1.975 1.980 1.973 0.006 0.004 0.007 0.005 0.006 0.232 0.234 0.240 15 11.154 0.324 0.261 1.974 1.980 1.969 1.975 1.976 0.006 0.007 0.009 0.008 0.007 0.217 0.232 0.210 16 11.185 0.333 0.238 1.973 1.980 1.975 1.980 1.973 0.006 0.004 0.007 0.005 0.006 0.232 0.234 0.240 17 11.171 0.289 0.309 1.983 1.971 1.966 1.980 1.967 0.005 0.008 0.008 0.006 0.002 0.229 0.236 0.211 18 11.195 0.371 0.230 1.969 1.985 1.975 1.980 1.971 0.006 0.003 0.008 0.007 0.007 0.196 0.236 0.254 19 11.198 0.382 0.221 1.974 1.980 1.976 1.982 1.970 0.007 0.006 0.008 0.004 0.006 0.239 0.235 0.208 20 11.174 0.306 0.301 1.972 1.978 1.968 1.973 1.976 0.004 0.006 0.008 0.008 0.005 0.205 0.233 0.231 21 11.198 0.383 0.220 1.974 1.980 1.976 1.982 1.970 0.007 0.006 0.008 0.004 0.006 0.239 0.235 0.208 22 11.174 0.305 0.303 1.972 1.978 1.968 1.973 1.976 0.004 0.006 0.008 0.008 0.005 0.205 0.233 0.232 23 11.169 0.319 0.292 1.982 1.968 1.968 1.981 1.964 0.006 0.008 0.009 0.007 0.004 0.228 0.233 0.202 24 11.210 0.381 0.232 1.970 1.982 1.976 1.977 1.972 0.006 0.004 0.008 0.007 0.006 0.197 0.235 0.258 37 11.201 0.386 0.208 1.978 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.233 0.230 0.228 38 11.189 0.358 0.225 1.975 1.981 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.224 0.231 0.237 39 11.169 0.326 0.241 1.978 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.233 0.229 40 11.207 0.398 0.203 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.226 0.234 41 11.169 0.326 0.241 1.977 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.232 0.229 42 11.207 0.398 0.203 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.226 0.234 43 11.188 0.364 0.221 1.976 1.979 1.974 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.223 0.229 0.237 44 11.195 0.367 0.221 1.977 1.980 1.975 1.980 1.976 0.006 0.005 0.006 0.005 0.005 0.236 0.230 0.227 45 11.194 0.364 0.222 1.977 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.230 0.238 46 11.177 0.339 0.235 1.977 1.978 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.235 0.230 0.227 47 11.187 0.362 0.222 1.976 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.223 0.229 0.237 48 11.195 0.367 0.221 1.977 1.980 1.975 1.980 1.975 0.006 0.005 0.006 0.005 0.006 0.236 0.231 0.227 61 11.164 0.322 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.229 62 11.173 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.229 0.232 0.234 63 11.170 0.326 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 64 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 0.233 65 11.171 0.327 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.230 66 11.165 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.233 67 11.167 0.333 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.227 68 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 0.229 0.231 0.231 69 11.176 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.233 0.228 70 11.173 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.176 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.233 0.228 72 11.172 0.342 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 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 0.231 91 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 0.227 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 0.227 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 0.228 0.229 0.227 94 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 0.227 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 0.227 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 0.227 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 0.201 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 = 1128.000 cgvc: Finished line minimization 7. Mean atomic displacement = 0.0229 * Maximum dynamic memory allocated = 331 MB siesta: ============================== Begin CG move = 23 ============================== outcoor: Atomic coordinates (fractional): 0.46402281 0.42516662 0.38287509 2 1 O 0.48687516 0.91368316 0.37745925 2 2 O 0.97100145 0.18192633 0.38329486 2 3 O 0.98383561 0.66545646 0.37933113 2 4 O 0.66435885 0.18179936 0.38328999 2 5 O 0.65161805 0.66548394 0.37936764 2 6 O 0.81770355 0.39897394 0.38443376 2 7 O 0.81768456 0.91784244 0.37809081 2 8 O 0.17171425 0.42521342 0.38290602 2 9 O 0.14861929 0.91359040 0.37752489 2 10 O 0.31781264 0.16669163 0.37999792 2 11 O 0.31774315 0.64803082 0.38279042 2 12 O 0.62662381 0.34954261 0.36605491 3 13 Zn 0.65318759 0.83356614 0.36677394 3 14 Zn 1.00894952 0.34983293 0.36607746 3 15 Zn 0.98228413 0.83369973 0.36686816 3 16 Zn 0.31770559 0.31245707 0.36139685 3 17 Zn 0.31775184 0.83893340 0.36837014 3 18 Zn 0.47864029 0.07880567 0.36804138 3 19 Zn 0.49750211 0.60501650 0.36123387 3 20 Zn 0.15680674 0.07882767 0.36816492 3 21 Zn 0.13791460 0.60492216 0.36131198 3 22 Zn 0.81765861 0.06652793 0.36179130 3 23 Zn 0.81757739 0.59254394 0.36687105 3 24 Zn 0.64855978 0.33076781 0.32558646 2 25 O 0.65112914 0.82827358 0.32249472 2 26 O 0.98682907 0.33086006 0.32560679 2 27 O 0.98433269 0.82855150 0.32257145 2 28 O 0.31771645 0.33070329 0.32154378 2 29 O 0.31772976 0.82719764 0.32470633 2 30 O 0.48553736 0.08495925 0.32408817 2 31 O 0.48242699 0.57927929 0.32146361 2 32 O 0.14993955 0.08489719 0.32413886 2 33 O 0.15330223 0.57914106 0.32151600 2 34 O 0.81770809 0.08709552 0.32138176 2 35 O 0.81740734 0.57692341 0.32383499 2 36 O 0.81772229 0.41126203 0.30974108 3 37 Zn 0.81771724 0.91190731 0.30930629 3 38 Zn 0.14944332 0.41200702 0.30812477 3 39 Zn 0.15142530 0.91334392 0.31010261 3 40 Zn 0.48593056 0.41201533 0.30813335 3 41 Zn 0.48400044 0.91331528 0.31012468 3 42 Zn 0.64867466 0.16420052 0.30802359 3 43 Zn 0.65341197 0.66347353 0.30791110 3 44 Zn 0.31758578 0.16060535 0.30781945 3 45 Zn 0.31770428 0.66896444 0.30719914 3 46 Zn 0.98686955 0.16418382 0.30817667 3 47 Zn 0.98187033 0.66347728 0.30835513 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 0.31762698 0.50071591 0.39422314 1 133 Al 0.81782641 0.24851232 0.39381458 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.7574 D Electric field for dipole correction = -0.000000 0.000000 0.001315 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.4436 -118089.2076 -118089.2076 0.0285 -4.1346 Dipole moment in unit cell = 0.0000 -0.0000 -3.9112 D Electric field for dipole correction = -0.000000 0.000000 0.001081 Ry/Bohr/e siesta: 2 -118089.5102 -118089.4013 -118089.4013 0.0208 -4.1759 Dipole moment in unit cell = 0.0000 -0.0000 -4.4075 D Electric field for dipole correction = -0.000000 0.000000 0.001218 Ry/Bohr/e siesta: 3 -118089.4333 -118089.3031 -118089.3031 0.0155 -4.1511 Dipole moment in unit cell = 0.0000 -0.0000 -4.4980 D Electric field for dipole correction = -0.000000 0.000000 0.001243 Ry/Bohr/e siesta: 4 -118089.4312 -118089.3330 -118089.3330 0.0117 -4.1413 Dipole moment in unit cell = 0.0000 -0.0000 -4.7575 D Electric field for dipole correction = -0.000000 0.000000 0.001315 Ry/Bohr/e siesta: 5 -118089.4291 -118089.3896 -118089.3896 0.0043 -4.1165 Dipole moment in unit cell = 0.0000 -0.0000 -4.5988 D Electric field for dipole correction = -0.000000 0.000000 0.001271 Ry/Bohr/e siesta: 6 -118089.4284 -118089.4165 -118089.4165 0.0013 -4.1434 Dipole moment in unit cell = 0.0000 -0.0000 -4.6038 D Electric field for dipole correction = -0.000000 0.000000 0.001273 Ry/Bohr/e siesta: 7 -118089.4284 -118089.4191 -118089.4191 0.0012 -4.1439 Dipole moment in unit cell = 0.0000 -0.0000 -4.6300 D Electric field for dipole correction = -0.000000 0.000000 0.001280 Ry/Bohr/e siesta: 8 -118089.4278 -118089.4243 -118089.4243 0.0008 -4.1359 Dipole moment in unit cell = 0.0000 -0.0000 -4.6305 D Electric field for dipole correction = -0.000000 0.000000 0.001280 Ry/Bohr/e siesta: 9 -118089.4277 -118089.4245 -118089.4245 0.0007 -4.1356 Dipole moment in unit cell = 0.0000 -0.0000 -4.6165 D Electric field for dipole correction = -0.000000 0.000000 0.001276 Ry/Bohr/e siesta: 10 -118089.4279 -118089.4266 -118089.4266 0.0003 -4.1366 Dipole moment in unit cell = 0.0000 -0.0000 -4.6189 D Electric field for dipole correction = -0.000000 0.000000 0.001277 Ry/Bohr/e siesta: E_KS(eV) = -118089.4269 siesta: Atomic forces (eV/Ang): 1 -0.293501 0.176178 0.001370 2 0.057131 0.121725 0.117404 3 0.024823 -0.118646 -0.102926 4 -0.113597 -0.099950 0.115912 5 0.033982 -0.095032 -0.089129 6 0.063541 -0.097365 0.113882 7 0.007101 0.124669 -0.111197 8 -0.007297 -0.220346 0.197630 9 0.202027 0.133313 -0.014189 10 -0.043575 0.141057 0.125425 11 -0.003350 -0.052580 0.236103 12 -0.000500 -0.038653 -0.035160 13 0.157350 -0.101719 -0.304503 14 -0.023093 -0.174374 0.244471 15 -0.158802 -0.100910 -0.307448 16 0.016160 -0.158475 0.263162 17 0.010594 -0.229737 0.091887 18 -0.007684 -0.166107 -0.026630 19 0.168105 -0.158780 -0.020110 20 -0.042212 0.274662 0.049467 21 -0.167976 -0.172427 -0.049395 22 0.083877 0.274739 -0.003819 23 -0.000030 0.269930 -0.336316 24 0.014019 -0.124191 0.304998 25 -0.033023 0.091353 -0.071201 26 0.017239 0.012929 0.124439 27 0.039873 0.102808 -0.050845 28 -0.017912 0.023438 0.136613 29 -0.005260 -0.000086 0.007545 30 -0.005488 0.059521 0.003988 31 -0.027624 -0.036663 0.091419 32 -0.032882 0.041532 -0.061835 33 0.039360 -0.046178 0.109475 34 0.027171 0.043250 -0.037328 35 -0.015724 -0.240140 0.106223 36 -0.003567 -0.011058 0.065665 37 -0.005374 0.174487 -0.169737 38 0.000033 0.013139 -0.065884 39 0.040946 0.093574 -0.008994 40 0.010836 0.005999 0.059714 41 -0.035285 0.093599 0.004590 42 -0.006332 0.009911 0.067020 43 -0.113091 -0.018924 -0.095584 44 0.039785 0.024636 -0.050608 45 0.016933 -0.075514 0.008681 46 0.002487 0.179730 0.081660 47 0.111605 -0.012834 -0.051458 48 -0.029834 0.011293 -0.035594 49 -0.004748 -0.153358 0.738883 50 -0.004654 0.083329 0.187387 51 -0.039664 -0.061282 0.044885 52 0.072262 0.066152 0.516310 53 0.044522 -0.059421 0.040946 54 -0.066065 0.055190 0.515630 55 -0.025367 0.192134 0.507203 56 0.000641 -0.143284 0.305716 57 0.019421 0.188216 0.446601 58 -0.011252 -0.158817 0.330556 59 -0.000187 0.083406 0.374285 60 0.005575 -0.067639 0.067293 61 -0.007910 -0.145517 -0.044232 62 0.012321 0.122396 -0.093823 63 -0.005779 -0.143753 -0.093214 64 0.051994 0.129396 -0.127045 65 0.022576 -0.147194 -0.087742 66 -0.057804 0.136906 -0.106383 67 -0.004341 -0.102213 -0.285898 68 -0.003322 0.124115 -0.166023 69 -0.032323 -0.071812 -0.340349 70 -0.000129 0.042496 -0.055571 71 0.040311 -0.066920 -0.349701 72 0.006242 0.068594 -0.070460 73 0.000443 0.046819 0.033573 74 -0.003703 -0.033181 0.035659 75 0.004717 0.043920 0.031580 76 -0.006331 -0.028160 0.065227 77 -0.000727 0.043586 0.026065 78 0.014936 -0.031528 0.050861 79 0.001156 0.014840 0.133766 80 0.001310 -0.018886 0.031792 81 0.004298 0.010275 0.112414 82 0.003798 -0.008373 0.023068 83 -0.002780 0.010090 0.119277 84 -0.003531 -0.013442 0.034749 85 0.001173 0.008090 0.040687 86 -0.004815 0.066415 0.062705 87 -0.002641 0.006464 0.048319 88 -0.005497 0.067451 0.048793 89 -0.000649 0.006193 0.046450 90 0.007329 0.065059 0.063661 91 -0.004949 0.002216 -0.159442 92 -0.003700 -0.037441 -0.119844 93 0.001149 0.005098 -0.158717 94 0.002685 -0.040858 -0.118649 95 0.002880 -0.001930 -0.168485 96 0.000484 -0.032009 -0.117495 97 0.000411 0.031965 0.174308 98 0.001443 0.012336 0.167906 99 -0.000126 0.031484 0.173014 100 0.001392 0.013175 0.166300 101 0.000257 0.030341 0.173067 102 -0.001186 0.012736 0.167537 103 0.001925 -0.024581 0.036701 104 0.001806 -0.015061 0.019664 105 -0.002079 -0.023857 0.038521 106 -0.001197 -0.014669 0.017425 107 0.000546 -0.023025 0.039141 108 0.000613 -0.013877 0.020473 109 0.000539 -0.175837 -0.173677 110 0.000555 -0.158208 -0.175824 111 -0.000745 -0.175023 -0.173881 112 -0.000891 -0.157702 -0.175009 113 -0.000866 -0.173837 -0.174914 114 -0.000581 -0.159643 -0.174182 115 -0.001371 0.063831 -0.209637 116 -0.001054 0.072302 -0.201824 117 0.000807 0.063453 -0.208574 118 -0.000603 0.070665 -0.203150 119 0.000262 0.061185 -0.211462 120 -0.000207 0.072345 -0.202198 121 -0.000325 0.068636 -0.341061 122 -0.000290 0.064503 -0.339922 123 -0.000013 0.069284 -0.335887 124 0.000181 0.065644 -0.336628 125 0.000245 0.068032 -0.349023 126 0.000317 0.063199 -0.351314 127 -0.000043 -0.029783 -0.204515 128 0.000011 -0.030209 -0.207231 129 0.000036 -0.030702 -0.209534 130 -0.000053 -0.030677 -0.209388 131 0.000023 -0.028677 -0.196218 132 -0.000024 -0.028602 -0.195627 133 0.085390 -0.018045 -0.261603 134 -0.049284 -0.181786 0.327618 ---------------------------------------- Tot 0.047142 -0.490074 -1.250483 ---------------------------------------- Max 0.738883 Res 0.131247 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.336316 constrained Stress-tensor-Voigt (kbar): -20.51 -18.83 -10.11 0.00 -0.27 0.01 (Free)E + p*V (eV/cell) -118034.8783 Target enthalpy (eV/cell) -118089.4269 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 2.041 0.497 0.035 0.209 0.239 0.217 0.109 0.070 0.105 0.136 0.104 0.072 0.107 0.142 134 2.121 0.514 0.036 0.209 0.253 0.197 0.122 0.074 0.124 0.154 0.109 0.070 0.114 0.145 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.763 1.799 -0.016 1.767 1.733 1.732 -0.097 -0.085 -0.097 0.006 0.005 0.004 0.006 0.007 2 6.797 1.841 -0.031 1.653 1.925 1.684 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.007 3 6.741 1.820 -0.019 1.724 1.732 1.721 -0.092 -0.080 -0.095 0.007 0.004 0.004 0.006 0.008 4 6.778 1.860 -0.035 1.693 1.864 1.655 -0.086 -0.136 -0.068 0.007 0.007 0.006 0.007 0.006 5 6.739 1.820 -0.019 1.723 1.732 1.719 -0.092 -0.080 -0.094 0.007 0.004 0.004 0.006 0.008 6 6.778 1.861 -0.035 1.693 1.863 1.655 -0.086 -0.136 -0.068 0.007 0.007 0.006 0.007 0.006 7 6.745 1.824 -0.021 1.757 1.739 1.692 -0.106 -0.082 -0.087 0.008 0.007 0.004 0.004 0.007 8 6.788 1.855 -0.034 1.645 1.875 1.707 -0.069 -0.138 -0.085 0.006 0.006 0.005 0.007 0.007 9 6.766 1.799 -0.017 1.768 1.734 1.735 -0.098 -0.085 -0.098 0.006 0.005 0.004 0.006 0.007 10 6.797 1.841 -0.031 1.653 1.925 1.684 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.007 11 6.785 1.859 -0.036 1.680 1.879 1.668 -0.074 -0.138 -0.083 0.006 0.006 0.005 0.007 0.006 12 6.762 1.826 -0.024 1.754 1.714 1.738 -0.108 -0.081 -0.090 0.009 0.008 0.004 0.004 0.007 25 6.801 1.856 -0.041 1.792 1.700 1.765 -0.108 -0.093 -0.103 0.007 0.007 0.006 0.007 0.006 26 6.808 1.858 -0.042 1.738 1.785 1.746 -0.099 -0.112 -0.099 0.006 0.008 0.006 0.008 0.007 27 6.801 1.856 -0.041 1.791 1.701 1.765 -0.108 -0.093 -0.103 0.007 0.007 0.006 0.007 0.006 28 6.809 1.858 -0.042 1.737 1.786 1.746 -0.098 -0.112 -0.099 0.006 0.008 0.006 0.008 0.007 29 6.828 1.859 -0.046 1.800 1.727 1.768 -0.112 -0.097 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.800 1.859 -0.041 1.742 1.750 1.766 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.794 1.858 -0.040 1.763 1.743 1.743 -0.103 -0.104 -0.097 0.006 0.007 0.006 0.007 0.006 32 6.821 1.859 -0.045 1.772 1.729 1.786 -0.106 -0.098 -0.110 0.007 0.008 0.006 0.008 0.007 33 6.794 1.858 -0.040 1.762 1.743 1.742 -0.103 -0.104 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.821 1.859 -0.045 1.772 1.730 1.785 -0.106 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.826 1.860 -0.046 1.787 1.740 1.766 -0.111 -0.101 -0.104 0.007 0.008 0.006 0.008 0.007 36 6.799 1.858 -0.041 1.751 1.745 1.760 -0.099 -0.105 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.819 1.854 -0.042 1.772 1.746 1.765 -0.105 -0.102 -0.104 0.007 0.008 0.006 0.007 0.006 50 6.826 1.854 -0.042 1.766 1.762 1.768 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.835 1.854 -0.043 1.781 1.754 1.774 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.818 1.854 -0.041 1.762 1.758 1.764 -0.103 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.836 1.854 -0.044 1.781 1.754 1.774 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.818 1.854 -0.041 1.762 1.758 1.764 -0.103 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.824 1.855 -0.043 1.766 1.755 1.772 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.826 1.855 -0.043 1.768 1.763 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.824 1.855 -0.043 1.766 1.754 1.772 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.823 1.855 -0.042 1.766 1.762 1.763 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.826 1.856 -0.043 1.767 1.759 1.769 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.833 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 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 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.819 1.854 -0.041 1.768 1.745 1.771 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 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 81 6.819 1.855 -0.041 1.768 1.746 1.771 -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 1.768 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 1.749 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 1.730 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 1.737 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 11.148 0.318 0.262 1.973 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.217 0.232 0.211 14 11.189 0.335 0.238 1.973 1.980 1.975 1.980 1.973 0.005 0.004 0.007 0.005 0.006 0.233 0.234 0.241 15 11.149 0.319 0.262 1.973 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.217 0.232 0.211 16 11.188 0.335 0.238 1.973 1.980 1.975 1.980 1.973 0.005 0.004 0.007 0.005 0.006 0.233 0.234 0.241 17 11.168 0.286 0.311 1.983 1.970 1.966 1.981 1.967 0.005 0.008 0.008 0.006 0.002 0.228 0.236 0.211 18 11.193 0.366 0.232 1.969 1.985 1.974 1.979 1.970 0.006 0.003 0.008 0.007 0.007 0.197 0.236 0.254 19 11.198 0.386 0.218 1.974 1.980 1.976 1.983 1.970 0.007 0.006 0.008 0.004 0.006 0.238 0.234 0.208 20 11.173 0.304 0.304 1.973 1.978 1.967 1.972 1.976 0.004 0.006 0.008 0.008 0.005 0.204 0.233 0.232 21 11.199 0.387 0.217 1.974 1.980 1.976 1.983 1.970 0.007 0.006 0.008 0.004 0.006 0.238 0.234 0.208 22 11.173 0.302 0.305 1.972 1.978 1.968 1.972 1.976 0.004 0.006 0.008 0.008 0.005 0.204 0.233 0.233 23 11.171 0.319 0.294 1.982 1.967 1.968 1.981 1.965 0.007 0.008 0.009 0.007 0.004 0.228 0.233 0.201 24 11.210 0.379 0.232 1.970 1.982 1.976 1.977 1.972 0.006 0.004 0.008 0.007 0.006 0.198 0.236 0.257 37 11.204 0.391 0.206 1.978 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.233 0.230 0.228 38 11.191 0.361 0.223 1.975 1.981 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.224 0.231 0.237 39 11.170 0.330 0.239 1.978 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.232 0.228 40 11.212 0.404 0.200 1.976 1.980 1.976 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.226 0.234 41 11.170 0.330 0.239 1.978 1.980 1.972 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.232 0.229 42 11.212 0.404 0.199 1.976 1.980 1.976 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.226 0.234 43 11.190 0.368 0.219 1.976 1.979 1.974 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.224 0.229 0.238 44 11.197 0.367 0.221 1.978 1.979 1.975 1.980 1.976 0.006 0.005 0.006 0.005 0.005 0.236 0.231 0.228 45 11.199 0.369 0.220 1.978 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.226 0.230 0.239 46 11.179 0.342 0.234 1.977 1.978 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.234 0.230 0.227 47 11.189 0.365 0.220 1.976 1.979 1.974 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.224 0.229 0.238 48 11.198 0.369 0.220 1.977 1.980 1.975 1.980 1.976 0.006 0.005 0.006 0.005 0.005 0.236 0.231 0.228 61 11.164 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.229 62 11.173 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.229 0.232 0.234 63 11.171 0.327 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.232 0.230 64 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 0.229 0.233 65 11.172 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.232 0.230 66 11.165 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.233 67 11.167 0.333 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 68 11.177 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.231 69 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.233 0.228 70 11.173 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.176 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.228 72 11.172 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 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 0.227 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 0.227 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 0.228 0.229 0.227 94 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 0.227 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 0.227 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 333 MB siesta: ============================== Begin CG move = 24 ============================== outcoor: Atomic coordinates (fractional): 0.46298289 0.42541183 0.38221732 2 1 O 0.48730469 0.91204923 0.37811532 2 2 O 0.97136267 0.18187605 0.38264971 2 3 O 0.98327950 0.66430673 0.38041744 2 4 O 0.66405668 0.18172713 0.38263589 2 5 O 0.65225678 0.66438161 0.38052077 2 6 O 0.81771337 0.39937967 0.38400771 2 7 O 0.81768364 0.91711896 0.37893319 2 8 O 0.17221125 0.42511057 0.38221429 2 9 O 0.14823899 0.91192339 0.37818789 2 10 O 0.31783746 0.16634053 0.38083867 2 11 O 0.31777894 0.64933406 0.38174632 2 12 O 0.62565395 0.35012614 0.36614284 3 13 Zn 0.65375619 0.83205079 0.36735829 3 14 Zn 1.00998984 0.35076988 0.36618648 3 15 Zn 0.98167411 0.83232373 0.36750611 3 16 Zn 0.31783054 0.30839189 0.36110639 3 17 Zn 0.31785677 0.83984709 0.36863015 3 18 Zn 0.48015454 0.07894689 0.36929748 3 19 Zn 0.49930396 0.60926552 0.36086004 3 20 Zn 0.15532424 0.07903573 0.36945949 3 21 Zn 0.13608870 0.60913684 0.36097446 3 22 Zn 0.81757022 0.06420702 0.36183584 3 23 Zn 0.81747651 0.59112221 0.36756348 3 24 Zn 0.64862115 0.33074450 0.32589327 2 25 O 0.65138355 0.82775296 0.32284284 2 26 O 0.98677176 0.33078570 0.32591307 2 27 O 0.98414318 0.82814438 0.32294354 2 28 O 0.31773365 0.33044232 0.32155216 2 29 O 0.31775617 0.82826494 0.32513747 2 30 O 0.48551078 0.08508303 0.32476704 2 31 O 0.48272636 0.58031674 0.32151581 2 32 O 0.14988712 0.08506939 0.32482020 2 33 O 0.15309636 0.58015051 0.32161741 2 34 O 0.81780380 0.08743953 0.32116197 2 35 O 0.81724963 0.57725226 0.32431008 2 36 O 0.81770572 0.41042084 0.30984514 3 37 Zn 0.81770987 0.91220965 0.30925510 3 38 Zn 0.14901568 0.41177191 0.30826882 3 39 Zn 0.15092769 0.91404232 0.31026226 3 40 Zn 0.48636668 0.41175421 0.30828570 3 41 Zn 0.48446410 0.91396196 0.31029358 3 42 Zn 0.64813644 0.16503671 0.30821636 3 43 Zn 0.65380412 0.66367102 0.30765020 3 44 Zn 0.31751523 0.16011064 0.30794160 3 45 Zn 0.31771244 0.67152966 0.30708604 3 46 Zn 0.98746119 0.16495473 0.30845216 3 47 Zn 0.98146760 0.66362148 0.30825637 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 0.31834687 0.50076727 0.39370519 1 133 Al 0.81747315 0.24640128 0.39316251 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.6092 D Electric field for dipole correction = -0.000000 0.000000 0.001274 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.5044 -118089.1012 -118089.1012 0.0437 -4.1585 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: 2 -118089.6193 -118089.3944 -118089.3944 0.0309 -4.0363 Dipole moment in unit cell = 0.0000 -0.0000 -4.7204 D Electric field for dipole correction = -0.000000 0.000000 0.001305 Ry/Bohr/e siesta: 3 -118089.4735 -118089.2645 -118089.2645 0.0160 -4.1044 Dipole moment in unit cell = 0.0000 -0.0000 -4.7552 D Electric field for dipole correction = -0.000000 0.000000 0.001314 Ry/Bohr/e siesta: 4 -118089.4696 -118089.3133 -118089.3133 0.0120 -4.1055 Dipole moment in unit cell = 0.0000 -0.0000 -4.8173 D Electric field for dipole correction = -0.000000 0.000000 0.001331 Ry/Bohr/e siesta: 5 -118089.4676 -118089.4069 -118089.4069 0.0064 -4.1165 Dipole moment in unit cell = 0.0000 -0.0000 -4.6772 D Electric field for dipole correction = -0.000000 0.000000 0.001293 Ry/Bohr/e siesta: 6 -118089.4647 -118089.4442 -118089.4442 0.0018 -4.1362 Dipole moment in unit cell = 0.0000 -0.0000 -4.6658 D Electric field for dipole correction = -0.000000 0.000000 0.001290 Ry/Bohr/e siesta: 7 -118089.4649 -118089.4477 -118089.4477 0.0020 -4.1382 Dipole moment in unit cell = 0.0000 -0.0000 -4.7449 D Electric field for dipole correction = -0.000000 0.000000 0.001312 Ry/Bohr/e siesta: 8 -118089.4639 -118089.4564 -118089.4564 0.0012 -4.1230 Dipole moment in unit cell = 0.0000 -0.0000 -4.7476 D Electric field for dipole correction = -0.000000 0.000000 0.001312 Ry/Bohr/e siesta: 9 -118089.4638 -118089.4567 -118089.4567 0.0011 -4.1223 Dipole moment in unit cell = 0.0000 -0.0000 -4.7131 D Electric field for dipole correction = -0.000000 0.000000 0.001303 Ry/Bohr/e siesta: 10 -118089.4641 -118089.4609 -118089.4609 0.0005 -4.1253 Dipole moment in unit cell = 0.0000 -0.0000 -4.7219 D Electric field for dipole correction = -0.000000 0.000000 0.001305 Ry/Bohr/e siesta: E_KS(eV) = -118089.4621 siesta: Atomic forces (eV/Ang): 1 -0.144575 0.082728 0.058863 2 0.154467 0.376304 0.072619 3 0.007998 -0.205290 -0.016031 4 -0.079141 -0.073285 0.039830 5 -0.064276 -0.225813 -0.018458 6 -0.034901 -0.090606 0.000373 7 -0.014689 -0.350584 0.085908 8 -0.024939 -0.135708 0.126659 9 0.420721 0.236262 0.155769 10 -0.112564 0.398258 0.068725 11 0.008920 -0.199674 0.256186 12 0.006246 -0.360763 0.238307 13 0.118599 0.021733 -0.287974 14 -0.026612 -0.334942 0.237441 15 -0.182605 -0.003919 -0.304342 16 0.041297 -0.323846 0.191276 17 -0.031483 0.425509 0.267915 18 -0.042471 -0.288421 0.044983 19 0.248872 -0.362237 0.079041 20 0.022778 -0.115446 0.255535 21 -0.262331 -0.396057 0.051312 22 0.067178 -0.162369 0.225456 23 0.024215 -0.072134 -0.646970 24 0.034685 -0.258596 0.194641 25 -0.036246 0.115176 -0.255293 26 0.014463 0.087997 0.116491 27 0.035767 0.145392 -0.233883 28 -0.024774 0.095417 0.132254 29 -0.003911 0.014059 -0.106929 30 -0.009826 0.092131 -0.104327 31 -0.023542 0.005736 0.017759 32 -0.083291 -0.036049 -0.281257 33 0.061974 -0.019202 0.050257 34 0.083742 -0.038060 -0.280091 35 -0.045672 -0.313413 0.313202 36 -0.001400 -0.108234 -0.063536 37 0.005429 0.424146 -0.112244 38 0.005585 -0.108147 -0.001281 39 0.094721 0.253240 0.032648 40 0.037311 -0.043800 0.165202 41 -0.096386 0.261942 0.037154 42 -0.027989 -0.036737 0.171459 43 -0.162907 -0.106948 -0.028587 44 0.079700 -0.038513 0.085814 45 0.030261 -0.128682 0.053924 46 -0.003253 -0.189053 0.248101 47 0.164203 -0.084066 -0.011479 48 -0.083309 -0.036020 -0.000104 49 -0.007882 -0.143962 0.789935 50 -0.007127 0.057576 0.183596 51 -0.044377 -0.055455 0.117379 52 0.068250 0.057770 0.578310 53 0.052495 -0.053780 0.116243 54 -0.059303 0.045740 0.578933 55 -0.040339 0.192270 0.564110 56 0.009585 -0.129814 0.232084 57 0.033181 0.186448 0.519336 58 -0.023925 -0.147628 0.306236 59 0.001649 0.062677 0.429787 60 0.007969 -0.048139 0.033404 61 -0.002165 -0.122402 -0.016292 62 0.020865 0.104954 -0.102426 63 -0.000563 -0.130938 -0.089834 64 0.041083 0.104007 -0.119597 65 0.011118 -0.131637 -0.081909 66 -0.055801 0.115787 -0.094185 67 -0.005445 -0.098481 -0.265047 68 -0.004639 0.138638 -0.176019 69 -0.024205 -0.084378 -0.332919 70 0.004042 0.048702 -0.063003 71 0.033344 -0.073682 -0.346376 72 0.003242 0.084251 -0.083481 73 -0.000626 0.042309 0.030612 74 -0.005144 -0.029885 0.041098 75 0.004483 0.040467 0.028195 76 -0.005544 -0.023455 0.070711 77 0.000596 0.039799 0.020939 78 0.015600 -0.027350 0.054020 79 0.001686 0.016144 0.130014 80 0.001816 -0.020342 0.034769 81 0.003119 0.013792 0.105767 82 0.003268 -0.010369 0.026420 83 -0.002106 0.012865 0.114199 84 -0.003535 -0.016569 0.040236 85 0.001783 0.009134 0.045199 86 -0.004146 0.066433 0.060170 87 -0.003309 0.006510 0.050249 88 -0.006338 0.067719 0.045894 89 -0.000603 0.006982 0.049423 90 0.007496 0.064737 0.058871 91 -0.005851 -0.001769 -0.157757 92 -0.003522 -0.033437 -0.120353 93 0.001751 0.000340 -0.158139 94 0.003448 -0.037115 -0.119976 95 0.003174 -0.006449 -0.167278 96 -0.000462 -0.028281 -0.118465 97 0.000611 0.031757 0.173109 98 0.001649 0.012474 0.169216 99 -0.000263 0.031102 0.171729 100 0.001226 0.013351 0.167646 101 0.000231 0.030003 0.172057 102 -0.001249 0.012969 0.169230 103 0.001805 -0.023313 0.036171 104 0.001656 -0.016111 0.020245 105 -0.002087 -0.022648 0.038466 106 -0.000999 -0.015700 0.017945 107 0.000719 -0.021905 0.038708 108 0.000573 -0.014929 0.020622 109 0.000452 -0.175005 -0.173120 110 0.000441 -0.159003 -0.176507 111 -0.000790 -0.174295 -0.173203 112 -0.000929 -0.158581 -0.175523 113 -0.000740 -0.172945 -0.174375 114 -0.000431 -0.160615 -0.174844 115 -0.001369 0.063383 -0.209181 116 -0.000907 0.072783 -0.202054 117 0.000940 0.063021 -0.208264 118 -0.000610 0.071187 -0.203570 119 0.000123 0.060676 -0.211166 120 -0.000351 0.072856 -0.202416 121 -0.000316 0.068699 -0.341645 122 -0.000254 0.064322 -0.340097 123 -0.000045 0.069300 -0.336489 124 0.000165 0.065503 -0.336807 125 0.000264 0.068064 -0.349645 126 0.000317 0.063009 -0.351525 127 -0.000036 -0.029659 -0.204043 128 0.000014 -0.030187 -0.206701 129 0.000033 -0.030589 -0.209066 130 -0.000056 -0.030653 -0.208855 131 0.000019 -0.028563 -0.195747 132 -0.000022 -0.028591 -0.195098 133 -0.207007 0.311900 -0.594816 134 0.092001 0.458581 0.333537 ---------------------------------------- Tot 0.048901 -1.668202 -0.460675 ---------------------------------------- Max 0.789935 Res 0.160077 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.646970 constrained Stress-tensor-Voigt (kbar): -20.19 -17.90 -9.50 0.05 -0.53 0.02 (Free)E + p*V (eV/cell) -118036.9763 Target enthalpy (eV/cell) -118089.4621 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 2.036 0.504 0.034 0.209 0.239 0.215 0.110 0.067 0.103 0.134 0.101 0.068 0.108 0.142 134 2.117 0.518 0.035 0.206 0.251 0.192 0.128 0.075 0.123 0.153 0.108 0.068 0.114 0.146 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.770 1.798 -0.017 1.768 1.736 1.738 -0.098 -0.084 -0.099 0.006 0.004 0.004 0.006 0.007 2 6.795 1.841 -0.031 1.654 1.924 1.682 -0.078 -0.148 -0.078 0.006 0.006 0.004 0.006 0.006 3 6.747 1.820 -0.020 1.728 1.741 1.719 -0.094 -0.081 -0.095 0.007 0.004 0.004 0.006 0.008 4 6.774 1.865 -0.036 1.697 1.848 1.657 -0.087 -0.133 -0.068 0.007 0.007 0.006 0.007 0.005 5 6.750 1.821 -0.021 1.728 1.741 1.722 -0.094 -0.081 -0.096 0.007 0.005 0.004 0.006 0.008 6 6.774 1.867 -0.037 1.696 1.847 1.657 -0.086 -0.133 -0.069 0.007 0.007 0.006 0.007 0.005 7 6.738 1.823 -0.020 1.737 1.747 1.693 -0.100 -0.084 -0.087 0.008 0.007 0.004 0.004 0.006 8 6.784 1.858 -0.035 1.642 1.867 1.711 -0.069 -0.136 -0.085 0.006 0.006 0.005 0.007 0.007 9 6.765 1.796 -0.015 1.767 1.737 1.732 -0.097 -0.084 -0.096 0.006 0.004 0.004 0.005 0.006 10 6.795 1.841 -0.031 1.654 1.924 1.682 -0.078 -0.148 -0.078 0.006 0.006 0.004 0.006 0.006 11 6.787 1.860 -0.036 1.685 1.874 1.668 -0.075 -0.137 -0.083 0.006 0.006 0.006 0.007 0.006 12 6.761 1.825 -0.024 1.748 1.721 1.738 -0.105 -0.082 -0.091 0.009 0.008 0.004 0.004 0.007 25 6.804 1.856 -0.041 1.792 1.704 1.766 -0.108 -0.094 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.802 1.858 -0.041 1.737 1.778 1.745 -0.098 -0.111 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.805 1.856 -0.041 1.792 1.705 1.766 -0.108 -0.094 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.803 1.858 -0.041 1.735 1.780 1.745 -0.098 -0.111 -0.098 0.006 0.007 0.006 0.008 0.006 29 6.829 1.859 -0.046 1.801 1.729 1.768 -0.113 -0.097 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.799 1.859 -0.041 1.743 1.747 1.766 -0.098 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.786 1.858 -0.039 1.758 1.737 1.740 -0.102 -0.103 -0.096 0.006 0.007 0.006 0.007 0.006 32 6.820 1.859 -0.045 1.770 1.728 1.787 -0.106 -0.097 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.787 1.858 -0.039 1.758 1.738 1.740 -0.102 -0.104 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.820 1.860 -0.045 1.770 1.730 1.786 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.823 1.860 -0.046 1.784 1.740 1.765 -0.111 -0.102 -0.103 0.007 0.008 0.005 0.008 0.007 36 6.791 1.857 -0.039 1.749 1.737 1.758 -0.099 -0.103 -0.102 0.006 0.007 0.006 0.007 0.006 49 6.817 1.854 -0.041 1.772 1.745 1.765 -0.105 -0.102 -0.104 0.007 0.008 0.006 0.007 0.006 50 6.826 1.854 -0.042 1.767 1.762 1.768 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.834 1.854 -0.043 1.780 1.753 1.773 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.761 1.756 1.763 -0.103 -0.105 -0.103 0.007 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.780 1.754 1.774 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.816 1.855 -0.041 1.761 1.757 1.763 -0.103 -0.105 -0.103 0.007 0.007 0.006 0.007 0.006 55 6.822 1.855 -0.042 1.764 1.754 1.771 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.828 1.856 -0.043 1.769 1.762 1.766 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.821 1.855 -0.042 1.764 1.754 1.770 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.824 1.855 -0.043 1.767 1.762 1.763 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.767 1.757 1.769 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.834 1.855 -0.044 1.773 1.759 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 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 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.768 1.745 1.771 -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 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 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 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 1.749 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 1.730 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 11.141 0.310 0.265 1.972 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.215 0.231 0.212 14 11.195 0.338 0.239 1.973 1.980 1.975 1.980 1.974 0.005 0.004 0.007 0.005 0.006 0.234 0.235 0.242 15 11.141 0.310 0.265 1.972 1.980 1.970 1.974 1.975 0.006 0.007 0.008 0.008 0.007 0.215 0.232 0.212 16 11.194 0.338 0.239 1.973 1.980 1.975 1.980 1.974 0.005 0.004 0.007 0.005 0.006 0.234 0.235 0.241 17 11.164 0.283 0.315 1.983 1.968 1.965 1.981 1.967 0.005 0.008 0.009 0.006 0.002 0.227 0.235 0.210 18 11.189 0.358 0.236 1.969 1.985 1.974 1.979 1.969 0.006 0.003 0.007 0.007 0.007 0.198 0.237 0.254 19 11.199 0.392 0.213 1.974 1.981 1.975 1.983 1.970 0.007 0.006 0.008 0.004 0.006 0.238 0.233 0.209 20 11.173 0.302 0.308 1.974 1.977 1.967 1.971 1.975 0.004 0.006 0.009 0.008 0.005 0.203 0.233 0.233 21 11.199 0.393 0.212 1.974 1.981 1.975 1.983 1.970 0.007 0.006 0.008 0.004 0.007 0.237 0.233 0.209 22 11.172 0.299 0.309 1.974 1.977 1.967 1.971 1.975 0.004 0.006 0.009 0.008 0.005 0.203 0.233 0.233 23 11.174 0.320 0.297 1.982 1.966 1.969 1.981 1.965 0.007 0.008 0.009 0.007 0.004 0.227 0.235 0.199 24 11.212 0.378 0.232 1.971 1.982 1.975 1.977 1.973 0.006 0.004 0.008 0.007 0.006 0.200 0.237 0.257 37 11.209 0.400 0.202 1.978 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.233 0.230 0.228 38 11.195 0.367 0.221 1.976 1.980 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.225 0.231 0.237 39 11.172 0.337 0.235 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.231 0.228 40 11.219 0.415 0.194 1.976 1.980 1.976 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.226 0.234 41 11.172 0.336 0.235 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.231 0.228 42 11.219 0.415 0.194 1.976 1.980 1.976 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.234 43 11.195 0.374 0.216 1.976 1.979 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.229 0.238 44 11.200 0.369 0.221 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.237 0.231 0.229 45 11.206 0.377 0.218 1.978 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.226 0.231 0.240 46 11.181 0.347 0.232 1.978 1.978 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.234 0.229 0.227 47 11.193 0.370 0.218 1.976 1.979 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.229 0.238 48 11.203 0.372 0.219 1.978 1.979 1.975 1.980 1.976 0.006 0.005 0.006 0.005 0.005 0.237 0.232 0.229 61 11.163 0.323 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.229 62 11.173 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.229 0.232 0.234 63 11.172 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.232 0.230 64 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 0.229 0.232 65 11.173 0.330 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.232 0.230 66 11.164 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.233 67 11.166 0.333 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 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 0.229 0.231 0.231 69 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.233 0.228 70 11.174 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 71 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.233 0.228 72 11.173 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 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 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 0.227 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 0.228 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 0.227 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 334 MB siesta: ============================== Begin CG move = 25 ============================== outcoor: Atomic coordinates (fractional): 0.46328817 0.42533985 0.38241042 2 1 O 0.48717859 0.91252890 0.37792272 2 2 O 0.97125663 0.18189081 0.38283910 2 3 O 0.98344275 0.66464425 0.38009853 2 4 O 0.66414538 0.18174833 0.38282791 2 5 O 0.65206927 0.66470522 0.38018225 2 6 O 0.81771049 0.39926056 0.38413279 2 7 O 0.81768391 0.91733135 0.37868590 2 8 O 0.17206534 0.42514076 0.38241736 2 9 O 0.14835063 0.91241277 0.37799325 2 10 O 0.31783017 0.16644360 0.38059185 2 11 O 0.31776843 0.64895147 0.38205284 2 12 O 0.62593867 0.34995483 0.36611703 3 13 Zn 0.65358927 0.83249564 0.36718674 3 14 Zn 1.00968444 0.35049482 0.36615448 3 15 Zn 0.98185319 0.83272768 0.36731883 3 16 Zn 0.31779386 0.30958529 0.36119166 3 17 Zn 0.31782597 0.83957886 0.36855382 3 18 Zn 0.47971000 0.07890543 0.36892873 3 19 Zn 0.49877499 0.60801814 0.36096979 3 20 Zn 0.15575945 0.07897465 0.36907945 3 21 Zn 0.13662472 0.60789955 0.36107355 3 22 Zn 0.81759617 0.06488836 0.36182276 3 23 Zn 0.81750613 0.59153958 0.36736021 3 24 Zn 0.64860313 0.33075134 0.32580320 2 25 O 0.65130887 0.82790580 0.32274064 2 26 O 0.98678858 0.33080753 0.32582316 2 27 O 0.98419881 0.82826389 0.32283430 2 28 O 0.31772860 0.33051893 0.32154970 2 29 O 0.31774842 0.82795162 0.32501090 2 30 O 0.48551858 0.08504669 0.32456774 2 31 O 0.48263847 0.58001217 0.32150048 2 32 O 0.14990251 0.08501884 0.32462018 2 33 O 0.15315680 0.57985417 0.32158764 2 34 O 0.81777571 0.08733854 0.32122649 2 35 O 0.81729593 0.57715572 0.32417061 2 36 O 0.81771058 0.41066779 0.30981459 3 37 Zn 0.81771204 0.91212089 0.30927013 3 38 Zn 0.14914122 0.41184093 0.30822653 3 39 Zn 0.15107377 0.91383729 0.31021539 3 40 Zn 0.48623865 0.41183087 0.30824097 3 41 Zn 0.48432798 0.91377211 0.31024400 3 42 Zn 0.64829445 0.16479123 0.30815977 3 43 Zn 0.65368900 0.66361305 0.30772680 3 44 Zn 0.31753594 0.16025587 0.30790574 3 45 Zn 0.31771005 0.67077659 0.30711924 3 46 Zn 0.98728750 0.16472841 0.30837128 3 47 Zn 0.98158583 0.66357915 0.30828536 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 0.31813553 0.50075220 0.39385724 1 133 Al 0.81757686 0.24702101 0.39335394 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.6406 D Electric field for dipole correction = -0.000000 0.000000 0.001283 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.4749 -118089.5702 -118089.5702 0.0169 -4.1280 Dipole moment in unit cell = 0.0000 -0.0000 -4.9952 D Electric field for dipole correction = -0.000000 0.000000 0.001381 Ry/Bohr/e siesta: 2 -118089.4856 -118089.4620 -118089.4620 0.0110 -4.1144 Dipole moment in unit cell = 0.0000 -0.0000 -4.7868 D Electric field for dipole correction = -0.000000 0.000000 0.001323 Ry/Bohr/e siesta: 3 -118089.4710 -118089.5259 -118089.5259 0.0095 -4.1223 Dipole moment in unit cell = 0.0000 -0.0000 -4.6832 D Electric field for dipole correction = -0.000000 0.000000 0.001294 Ry/Bohr/e siesta: 4 -118089.4710 -118089.5006 -118089.5006 0.0052 -4.1320 Dipole moment in unit cell = 0.0000 -0.0000 -4.6323 D Electric field for dipole correction = -0.000000 0.000000 0.001280 Ry/Bohr/e siesta: 5 -118089.4717 -118089.4851 -118089.4851 0.0025 -4.1368 Dipole moment in unit cell = 0.0000 -0.0000 -4.7016 D Electric field for dipole correction = -0.000000 0.000000 0.001300 Ry/Bohr/e siesta: 6 -118089.4709 -118089.4726 -118089.4726 0.0006 -4.1246 Dipole moment in unit cell = 0.0000 -0.0000 -4.7050 D Electric field for dipole correction = -0.000000 0.000000 0.001300 Ry/Bohr/e siesta: 7 -118089.4709 -118089.4721 -118089.4721 0.0006 -4.1243 Dipole moment in unit cell = 0.0000 -0.0000 -4.6896 D Electric field for dipole correction = -0.000000 0.000000 0.001296 Ry/Bohr/e siesta: 8 -118089.4710 -118089.4707 -118089.4708 0.0004 -4.1283 Dipole moment in unit cell = 0.0000 -0.0000 -4.6957 D Electric field for dipole correction = -0.000000 0.000000 0.001298 Ry/Bohr/e siesta: E_KS(eV) = -118089.4706 siesta: Atomic forces (eV/Ang): 1 -0.184882 0.113666 0.036788 2 0.129405 0.305085 0.093843 3 0.013938 -0.182745 -0.051018 4 -0.097566 -0.078945 0.086781 5 -0.034597 -0.187303 -0.048483 6 0.002680 -0.089122 0.056763 7 -0.008078 -0.215698 0.033003 8 -0.019793 -0.160381 0.132773 9 0.354412 0.208262 0.098503 10 -0.095295 0.326481 0.092090 11 0.005681 -0.160707 0.244352 12 0.003463 -0.271915 0.165314 13 0.125198 -0.006055 -0.297391 14 -0.023224 -0.287333 0.263044 15 -0.176778 -0.035661 -0.302178 16 0.043040 -0.275154 0.225423 17 -0.021207 0.248810 0.211955 18 -0.030809 -0.264029 0.022345 19 0.235448 -0.305062 0.093529 20 -0.017874 -0.088619 0.193760 21 -0.240850 -0.327340 0.122065 22 0.091613 -0.118200 0.164653 23 0.013648 0.039823 -0.562606 24 0.026261 -0.226644 0.249521 25 -0.036159 0.108417 -0.198318 26 0.015122 0.066213 0.117211 27 0.037798 0.133028 -0.177710 28 -0.022221 0.074687 0.132103 29 -0.003932 0.010413 -0.073472 30 -0.008419 0.083335 -0.071880 31 -0.022599 -0.006887 0.036681 32 -0.069732 -0.015024 -0.217146 33 0.054130 -0.027055 0.064289 34 0.068198 -0.015093 -0.208459 35 -0.037073 -0.291014 0.256301 36 -0.002571 -0.083571 -0.029598 37 0.002514 0.354715 -0.126443 38 0.003881 -0.060432 -0.015330 39 0.076539 0.206881 0.016595 40 0.030511 -0.028062 0.141429 41 -0.075940 0.213117 0.022980 42 -0.017294 -0.019098 0.139837 43 -0.142655 -0.089383 -0.051731 44 0.065947 -0.020934 0.038796 45 0.023092 -0.112023 0.043613 46 -0.001643 -0.054233 0.206086 47 0.142878 -0.070883 -0.016277 48 -0.065444 -0.023326 -0.006999 49 -0.007014 -0.146724 0.774536 50 -0.006406 0.065135 0.184333 51 -0.042674 -0.056873 0.096000 52 0.069167 0.060108 0.559884 53 0.049887 -0.055128 0.094171 54 -0.061020 0.048355 0.560158 55 -0.035626 0.192200 0.547313 56 0.007003 -0.133576 0.253432 57 0.028868 0.186842 0.498369 58 -0.020320 -0.150820 0.312745 59 0.001103 0.068773 0.412785 60 0.007325 -0.053818 0.042409 61 -0.003791 -0.129074 -0.023802 62 0.018340 0.110078 -0.099584 63 -0.002250 -0.134648 -0.090495 64 0.044368 0.111467 -0.121482 65 0.014647 -0.136166 -0.083340 66 -0.056495 0.121998 -0.097412 67 -0.005132 -0.099837 -0.270656 68 -0.004268 0.134742 -0.172706 69 -0.026562 -0.080771 -0.334801 70 0.002880 0.046903 -0.060539 71 0.035368 -0.071787 -0.347103 72 0.004080 0.079704 -0.079415 73 -0.000304 0.043631 0.031608 74 -0.004739 -0.030807 0.039644 75 0.004542 0.041429 0.029267 76 -0.005810 -0.024842 0.069253 77 0.000232 0.040877 0.022503 78 0.015408 -0.028543 0.053264 79 0.001515 0.015773 0.131264 80 0.001666 -0.019954 0.034033 81 0.003439 0.012793 0.107797 82 0.003427 -0.009825 0.025548 83 -0.002282 0.012111 0.115749 84 -0.003545 -0.015698 0.038754 85 0.001596 0.008798 0.043932 86 -0.004347 0.066440 0.060902 87 -0.003117 0.006482 0.049686 88 -0.006093 0.067667 0.046756 89 -0.000600 0.006721 0.048604 90 0.007455 0.064836 0.060267 91 -0.005592 -0.000617 -0.158286 92 -0.003573 -0.034580 -0.120255 93 0.001573 0.001711 -0.158344 94 0.003227 -0.038164 -0.119633 95 0.003089 -0.005146 -0.167667 96 -0.000187 -0.029345 -0.118233 97 0.000536 0.031848 0.173384 98 0.001574 0.012437 0.168750 99 -0.000230 0.031233 0.172000 100 0.001262 0.013322 0.167188 101 0.000229 0.030123 0.172259 102 -0.001228 0.012915 0.168669 103 0.001832 -0.023679 0.036246 104 0.001706 -0.015837 0.019979 105 -0.002084 -0.023020 0.038406 106 -0.001052 -0.015422 0.017679 107 0.000663 -0.022235 0.038753 108 0.000574 -0.014644 0.020480 109 0.000475 -0.175286 -0.173282 110 0.000472 -0.158814 -0.176304 111 -0.000776 -0.174542 -0.173399 112 -0.000919 -0.158366 -0.175372 113 -0.000778 -0.173240 -0.174522 114 -0.000474 -0.160376 -0.174658 115 -0.001373 0.063538 -0.209312 116 -0.000951 0.072692 -0.201984 117 0.000906 0.063174 -0.208348 118 -0.000607 0.071084 -0.203443 119 0.000164 0.060853 -0.211246 120 -0.000309 0.072759 -0.202346 121 -0.000322 0.068676 -0.341498 122 -0.000278 0.064382 -0.340056 123 -0.000035 0.069287 -0.336328 124 0.000171 0.065550 -0.336768 125 0.000255 0.068063 -0.349487 126 0.000330 0.063052 -0.351482 127 -0.000038 -0.029693 -0.204194 128 0.000012 -0.030202 -0.206865 129 0.000034 -0.030621 -0.209215 130 -0.000056 -0.030668 -0.209020 131 0.000020 -0.028595 -0.195897 132 -0.000022 -0.028603 -0.195262 133 -0.119978 0.215811 -0.500226 134 0.049754 0.277770 0.331718 ---------------------------------------- Tot 0.056680 -1.441440 -0.466397 ---------------------------------------- Max 0.774536 Res 0.146793 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.562606 constrained Stress-tensor-Voigt (kbar): -20.28 -18.19 -9.66 0.04 -0.46 0.01 (Free)E + p*V (eV/cell) -118036.3900 Target enthalpy (eV/cell) -118089.4706 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 2.037 0.502 0.035 0.209 0.239 0.216 0.110 0.068 0.104 0.135 0.102 0.069 0.108 0.142 134 2.118 0.517 0.036 0.207 0.252 0.194 0.126 0.075 0.123 0.153 0.109 0.068 0.114 0.146 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.768 1.798 -0.016 1.768 1.735 1.737 -0.097 -0.084 -0.098 0.006 0.004 0.004 0.006 0.007 2 6.796 1.841 -0.031 1.653 1.924 1.683 -0.078 -0.148 -0.078 0.006 0.006 0.004 0.006 0.007 3 6.745 1.820 -0.020 1.727 1.738 1.719 -0.093 -0.080 -0.095 0.007 0.004 0.004 0.006 0.008 4 6.776 1.863 -0.036 1.695 1.853 1.656 -0.087 -0.134 -0.068 0.007 0.007 0.006 0.007 0.005 5 6.747 1.820 -0.020 1.727 1.739 1.721 -0.093 -0.080 -0.095 0.007 0.005 0.004 0.006 0.008 6 6.775 1.865 -0.036 1.695 1.852 1.656 -0.086 -0.134 -0.069 0.007 0.007 0.006 0.007 0.005 7 6.739 1.824 -0.021 1.743 1.744 1.693 -0.102 -0.083 -0.087 0.008 0.007 0.004 0.004 0.006 8 6.785 1.857 -0.035 1.643 1.869 1.710 -0.069 -0.137 -0.085 0.006 0.006 0.005 0.007 0.007 9 6.765 1.797 -0.016 1.767 1.736 1.733 -0.097 -0.084 -0.097 0.006 0.004 0.004 0.006 0.007 10 6.796 1.841 -0.031 1.653 1.925 1.682 -0.078 -0.148 -0.078 0.006 0.006 0.004 0.006 0.006 11 6.787 1.860 -0.036 1.684 1.876 1.668 -0.074 -0.138 -0.083 0.006 0.006 0.006 0.007 0.006 12 6.762 1.825 -0.024 1.749 1.719 1.738 -0.106 -0.081 -0.091 0.009 0.008 0.004 0.004 0.007 25 6.803 1.856 -0.041 1.792 1.703 1.766 -0.108 -0.094 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.804 1.858 -0.041 1.737 1.780 1.745 -0.098 -0.111 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.804 1.856 -0.041 1.792 1.704 1.766 -0.108 -0.094 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.805 1.858 -0.042 1.736 1.782 1.746 -0.098 -0.111 -0.098 0.006 0.008 0.006 0.008 0.006 29 6.829 1.859 -0.046 1.800 1.728 1.768 -0.113 -0.097 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.799 1.859 -0.041 1.742 1.748 1.766 -0.098 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.788 1.858 -0.039 1.760 1.739 1.741 -0.102 -0.104 -0.096 0.006 0.007 0.006 0.007 0.006 32 6.820 1.859 -0.045 1.770 1.729 1.787 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.789 1.858 -0.039 1.760 1.740 1.740 -0.102 -0.104 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.820 1.859 -0.045 1.771 1.730 1.785 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.824 1.860 -0.046 1.785 1.740 1.765 -0.111 -0.102 -0.103 0.007 0.008 0.005 0.008 0.007 36 6.793 1.857 -0.040 1.750 1.739 1.759 -0.099 -0.104 -0.102 0.006 0.007 0.006 0.007 0.006 49 6.818 1.854 -0.041 1.772 1.746 1.765 -0.105 -0.102 -0.104 0.007 0.008 0.006 0.007 0.006 50 6.826 1.854 -0.042 1.766 1.762 1.768 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.834 1.854 -0.043 1.780 1.753 1.774 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.761 1.757 1.763 -0.103 -0.105 -0.103 0.007 0.007 0.006 0.007 0.006 53 6.835 1.854 -0.043 1.780 1.754 1.774 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.761 1.757 1.763 -0.103 -0.105 -0.103 0.007 0.007 0.006 0.007 0.006 55 6.823 1.855 -0.043 1.765 1.755 1.771 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.827 1.856 -0.043 1.769 1.762 1.766 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.822 1.855 -0.042 1.765 1.754 1.771 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.824 1.855 -0.043 1.766 1.762 1.763 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.758 1.769 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.833 1.855 -0.044 1.773 1.760 1.773 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 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 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.768 1.745 1.771 -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 1.771 -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 1.768 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 1.749 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 1.730 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 11.143 0.312 0.264 1.973 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.215 0.231 0.211 14 11.193 0.338 0.238 1.973 1.980 1.975 1.980 1.974 0.005 0.004 0.007 0.005 0.006 0.234 0.235 0.241 15 11.143 0.313 0.264 1.973 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.216 0.232 0.211 16 11.192 0.337 0.238 1.973 1.980 1.975 1.980 1.973 0.005 0.004 0.007 0.005 0.006 0.233 0.235 0.241 17 11.165 0.283 0.314 1.983 1.969 1.966 1.981 1.967 0.005 0.008 0.009 0.006 0.002 0.227 0.235 0.211 18 11.190 0.360 0.235 1.969 1.985 1.974 1.979 1.970 0.006 0.003 0.007 0.007 0.007 0.197 0.237 0.254 19 11.199 0.390 0.214 1.974 1.981 1.976 1.983 1.970 0.007 0.006 0.008 0.004 0.006 0.238 0.233 0.209 20 11.172 0.302 0.307 1.974 1.977 1.967 1.971 1.975 0.004 0.006 0.009 0.008 0.005 0.203 0.233 0.233 21 11.199 0.391 0.214 1.974 1.981 1.976 1.983 1.970 0.007 0.006 0.008 0.004 0.006 0.238 0.233 0.209 22 11.172 0.300 0.308 1.973 1.977 1.967 1.971 1.975 0.004 0.006 0.009 0.008 0.005 0.203 0.233 0.233 23 11.173 0.320 0.296 1.982 1.966 1.969 1.981 1.965 0.007 0.008 0.009 0.007 0.004 0.227 0.235 0.199 24 11.211 0.378 0.232 1.971 1.982 1.975 1.977 1.973 0.006 0.004 0.008 0.007 0.006 0.199 0.236 0.257 37 11.207 0.397 0.203 1.978 1.980 1.975 1.978 1.976 0.005 0.005 0.007 0.006 0.005 0.233 0.230 0.228 38 11.194 0.365 0.222 1.975 1.981 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.225 0.231 0.237 39 11.171 0.335 0.236 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.231 0.228 40 11.217 0.412 0.196 1.976 1.980 1.976 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.226 0.234 41 11.171 0.335 0.236 1.978 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.231 0.228 42 11.217 0.412 0.196 1.976 1.980 1.976 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.226 0.234 43 11.193 0.372 0.217 1.976 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.229 0.238 44 11.199 0.368 0.221 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.237 0.231 0.229 45 11.204 0.374 0.218 1.978 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.226 0.231 0.240 46 11.180 0.345 0.233 1.978 1.978 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.234 0.229 0.227 47 11.192 0.369 0.218 1.976 1.979 1.974 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.224 0.229 0.238 48 11.202 0.371 0.220 1.978 1.979 1.975 1.980 1.976 0.006 0.005 0.006 0.005 0.005 0.237 0.231 0.229 61 11.163 0.323 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.229 62 11.173 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.229 0.232 0.234 63 11.172 0.328 0.238 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.232 0.230 64 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 0.229 0.232 65 11.173 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.232 0.230 66 11.164 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.233 67 11.167 0.333 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 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 0.229 0.231 0.231 69 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.233 0.228 70 11.173 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 71 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.233 0.228 72 11.173 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 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 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 0.227 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 0.228 0.229 0.228 94 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 0.227 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 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 = 1128.000 cgvc: Finished line minimization 8. Mean atomic displacement = 0.0487 * Maximum dynamic memory allocated = 335 MB siesta: ============================== Begin CG move = 26 ============================== outcoor: Atomic coordinates (fractional): 0.46079836 0.42629536 0.38167105 2 1 O 0.48856329 0.91234321 0.37883723 2 2 O 0.97178370 0.18076730 0.38199577 2 3 O 0.98212004 0.66280537 0.38151972 2 4 O 0.66355039 0.18057197 0.38197727 2 5 O 0.65285371 0.66286401 0.38164290 2 6 O 0.81766800 0.39849254 0.38366633 2 7 O 0.81754985 0.91553016 0.37987678 2 8 O 0.17504255 0.42622897 0.38172095 2 9 O 0.14725414 0.91231188 0.37891370 2 10 O 0.31789811 0.16508736 0.38193211 2 11 O 0.31783463 0.64893332 0.38102422 2 12 O 0.62561595 0.35061980 0.36581916 3 13 Zn 0.65411554 0.82900570 0.36824469 3 14 Zn 1.00974520 0.35141163 0.36587544 3 15 Zn 0.98141035 0.82947581 0.36839007 3 16 Zn 0.31780132 0.30615490 0.36113062 3 17 Zn 0.31774492 0.83913917 0.36889613 3 18 Zn 0.48310866 0.07730011 0.37056282 3 19 Zn 0.50081700 0.61260109 0.36078402 3 20 Zn 0.15236260 0.07731992 0.37079841 3 21 Zn 0.13504921 0.61226919 0.36089187 3 22 Zn 0.81758180 0.06233513 0.36111312 3 23 Zn 0.81756149 0.58851505 0.36852951 3 24 Zn 0.64843387 0.33135412 0.32590236 2 25 O 0.65171573 0.82766630 0.32331734 2 26 O 0.98697373 0.33149223 0.32594963 2 27 O 0.98382214 0.82820989 0.32345996 2 28 O 0.31772281 0.33026637 0.32146010 2 29 O 0.31772356 0.82971712 0.32543073 2 30 O 0.48533487 0.08515516 0.32543208 2 31 O 0.48252925 0.58116963 0.32126859 2 32 O 0.15020323 0.08506806 0.32552493 2 33 O 0.15336791 0.58097763 0.32142657 2 34 O 0.81764151 0.08605827 0.32131039 2 35 O 0.81708942 0.57706412 0.32470054 2 36 O 0.81770758 0.41172207 0.30976795 3 37 Zn 0.81772926 0.91213209 0.30918792 3 38 Zn 0.14914226 0.41276240 0.30842188 3 39 Zn 0.15068163 0.91451206 0.31059878 3 40 Zn 0.48625181 0.41275742 0.30845495 3 41 Zn 0.48476816 0.91443698 0.31063633 3 42 Zn 0.64669031 0.16527458 0.30832092 3 43 Zn 0.65460256 0.66372823 0.30746636 3 44 Zn 0.31760641 0.15901053 0.30811146 3 45 Zn 0.31770881 0.67353915 0.30726305 3 46 Zn 0.98895723 0.16524106 0.30867977 3 47 Zn 0.98066296 0.66361647 0.30815736 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 0.31819336 0.50206936 0.39255726 1 133 Al 0.81748721 0.24610393 0.39302143 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.5947 D Electric field for dipole correction = -0.000000 0.000000 0.001270 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.6197 -118089.0208 -118089.0208 0.0496 -4.2000 Dipole moment in unit cell = 0.0000 -0.0000 -5.5144 D Electric field for dipole correction = -0.000000 0.000000 0.001524 Ry/Bohr/e siesta: 2 -118089.7979 -118089.4474 -118089.4474 0.0363 -3.8837 Dipole moment in unit cell = 0.0000 -0.0000 -5.0105 D Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e siesta: 3 -118089.5722 -118089.2618 -118089.2618 0.0175 -4.0575 Dipole moment in unit cell = 0.0000 -0.0000 -4.9679 D Electric field for dipole correction = -0.000000 0.000000 0.001373 Ry/Bohr/e siesta: 4 -118089.5683 -118089.3250 -118089.3250 0.0139 -4.0625 Dipole moment in unit cell = 0.0000 -0.0000 -4.7312 D Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e siesta: 5 -118089.5643 -118089.4769 -118089.4769 0.0084 -4.1120 Dipole moment in unit cell = 0.0000 -0.0000 -4.7422 D Electric field for dipole correction = -0.000000 0.000000 0.001311 Ry/Bohr/e siesta: 6 -118089.5585 -118089.5287 -118089.5287 0.0022 -4.1244 Dipole moment in unit cell = 0.0000 -0.0000 -4.7481 D Electric field for dipole correction = -0.000000 0.000000 0.001312 Ry/Bohr/e siesta: 7 -118089.5584 -118089.5352 -118089.5352 0.0026 -4.1260 Dipole moment in unit cell = 0.0000 -0.0000 -4.8440 D Electric field for dipole correction = -0.000000 0.000000 0.001339 Ry/Bohr/e siesta: 8 -118089.5571 -118089.5462 -118089.5462 0.0011 -4.1109 Dipole moment in unit cell = 0.0000 -0.0000 -4.8451 D Electric field for dipole correction = -0.000000 0.000000 0.001339 Ry/Bohr/e siesta: 9 -118089.5571 -118089.5467 -118089.5467 0.0011 -4.1102 Dipole moment in unit cell = 0.0000 -0.0000 -4.7909 D Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e siesta: 10 -118089.5574 -118089.5521 -118089.5521 0.0005 -4.1147 Dipole moment in unit cell = 0.0000 -0.0000 -4.7934 D Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e siesta: E_KS(eV) = -118089.5535 siesta: Atomic forces (eV/Ang): 1 0.548945 -0.163777 -0.075008 2 -0.039676 -0.203096 0.002219 3 -0.280168 0.063574 0.188145 4 0.207306 -0.209271 -0.042801 5 0.257265 0.052809 0.191317 6 -0.145894 -0.228941 -0.028854 7 -0.005955 -0.289706 0.161758 8 0.002147 0.298868 -0.107670 9 -0.476965 -0.124135 -0.044303 10 0.021450 -0.201802 0.029356 11 -0.002460 -0.132773 0.006672 12 0.002912 0.201289 0.128171 13 -0.106778 0.073676 -0.041621 14 0.033228 0.068598 0.007083 15 0.066690 0.104218 -0.053409 16 -0.031616 -0.008089 0.024919 17 -0.014040 -0.006883 0.333921 18 0.019649 0.054965 0.246889 19 -0.047658 0.300870 -0.182240 20 0.253385 0.095653 0.046821 21 0.035915 0.323519 -0.125038 22 -0.227763 0.085565 0.128001 23 0.016514 -0.669347 0.194611 24 -0.029203 -0.150365 -0.034389 25 0.052190 0.086636 -0.435211 26 -0.020069 0.015758 0.104933 27 -0.047472 0.121832 -0.415744 28 0.013112 0.003446 0.108061 29 -0.006249 -0.025070 -0.018496 30 -0.005667 0.014095 -0.043298 31 0.018770 -0.000840 -0.035309 32 -0.000659 0.076134 -0.041993 33 0.012974 -0.020165 -0.007426 34 -0.002758 0.063008 -0.080571 35 -0.018108 -0.002379 -0.136358 36 0.011979 -0.011293 0.009218 37 -0.001489 0.179330 -0.084791 38 0.000520 -0.195611 0.071386 39 0.157429 0.063122 0.005861 40 -0.025228 0.007657 0.223341 41 -0.157459 0.070316 0.013118 42 0.026419 0.005671 0.220061 43 -0.145445 -0.158783 0.063296 44 0.092339 0.021698 0.233140 45 0.011595 -0.095427 0.122640 46 0.001320 -0.418015 0.074900 47 0.153429 -0.141265 0.044429 48 -0.098817 0.038350 0.040100 49 -0.007576 -0.117242 0.784774 50 -0.007410 0.035746 0.189661 51 -0.063073 -0.046449 0.160834 52 0.053194 0.048527 0.673298 53 0.070907 -0.047222 0.159680 54 -0.043757 0.037516 0.672626 55 -0.035526 0.184130 0.622149 56 0.038486 -0.120472 0.198929 57 0.028219 0.178156 0.610032 58 -0.053214 -0.139584 0.309778 59 0.002723 0.034422 0.487304 60 0.006957 -0.024772 0.104095 61 0.002587 -0.103782 -0.006718 62 0.023516 0.096140 -0.138925 63 -0.014182 -0.131262 -0.087172 64 0.008988 0.083338 -0.105144 65 0.019403 -0.128780 -0.075488 66 -0.026077 0.098429 -0.080632 67 -0.003963 -0.096637 -0.228839 68 -0.004815 0.138757 -0.170099 69 0.001345 -0.089889 -0.321534 70 0.025285 0.065040 -0.073072 71 0.006277 -0.072889 -0.335679 72 -0.017822 0.102969 -0.094786 73 -0.001337 0.039088 0.034246 74 -0.005431 -0.027471 0.050711 75 0.008150 0.039251 0.023070 76 -0.000303 -0.018930 0.069948 77 -0.002383 0.038233 0.014668 78 0.010618 -0.023180 0.053212 79 0.001562 0.016756 0.121300 80 0.001914 -0.019642 0.028833 81 -0.001871 0.015156 0.104527 82 -0.000700 -0.013264 0.031844 83 0.002957 0.013409 0.113744 84 0.000356 -0.019639 0.046097 85 0.005507 0.009206 0.046497 86 -0.000292 0.065860 0.055640 87 -0.003682 0.007609 0.054469 88 -0.006417 0.069311 0.048521 89 -0.003950 0.006971 0.049466 90 0.003722 0.064044 0.053767 91 -0.003046 -0.003900 -0.154959 92 0.000550 -0.030574 -0.119083 93 0.002033 -0.003967 -0.160372 94 0.003615 -0.035875 -0.123128 95 0.000075 -0.008489 -0.164315 96 -0.004709 -0.025715 -0.117329 97 0.000676 0.031406 0.171138 98 0.001682 0.012190 0.168618 99 -0.001158 0.030985 0.171399 100 0.000301 0.013562 0.168964 101 0.001033 0.029934 0.171853 102 -0.000354 0.013181 0.170601 103 0.001749 -0.022361 0.036784 104 0.001614 -0.016631 0.021582 105 -0.001365 -0.022038 0.037893 106 -0.000071 -0.016440 0.017563 107 0.000038 -0.021269 0.038013 108 -0.000301 -0.015715 0.020104 109 -0.000293 -0.174609 -0.172563 110 -0.000328 -0.159482 -0.176647 111 -0.000099 -0.173934 -0.172566 112 -0.000193 -0.159098 -0.175668 113 -0.000683 -0.172050 -0.174484 114 -0.000399 -0.160855 -0.175719 115 -0.000791 0.063096 -0.209193 116 -0.000174 0.073094 -0.202518 117 0.000410 0.062751 -0.208345 118 -0.001293 0.071490 -0.204074 119 0.000077 0.060160 -0.210452 120 -0.000398 0.072982 -0.201933 121 -0.000077 0.068876 -0.341387 122 -0.000012 0.064318 -0.339623 123 -0.000062 0.069449 -0.336081 124 0.000159 0.065564 -0.336143 125 0.000054 0.068211 -0.349406 126 0.000096 0.063012 -0.351066 127 -0.000011 -0.029707 -0.204583 128 0.000038 -0.030298 -0.207207 129 0.000031 -0.030601 -0.209598 130 -0.000057 -0.030715 -0.209347 131 -0.000005 -0.028615 -0.196287 132 -0.000046 -0.028705 -0.195605 133 -0.059547 0.235770 -0.100454 134 0.056631 -0.017507 0.065935 ---------------------------------------- Tot 0.094169 -0.968537 0.005784 ---------------------------------------- Max 0.784774 Res 0.149813 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.669347 constrained Stress-tensor-Voigt (kbar): -19.31 -17.81 -8.96 0.02 -0.43 -0.03 (Free)E + p*V (eV/cell) -118038.7318 Target enthalpy (eV/cell) -118089.5535 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 1.994 0.462 0.037 0.202 0.239 0.212 0.107 0.070 0.102 0.135 0.104 0.065 0.113 0.146 134 2.117 0.532 0.034 0.208 0.249 0.195 0.123 0.074 0.124 0.151 0.107 0.067 0.111 0.143 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.780 1.799 -0.018 1.767 1.742 1.750 -0.099 -0.084 -0.103 0.006 0.004 0.004 0.006 0.006 2 6.794 1.841 -0.030 1.650 1.923 1.686 -0.076 -0.148 -0.080 0.006 0.006 0.004 0.006 0.007 3 6.744 1.818 -0.019 1.726 1.744 1.714 -0.093 -0.081 -0.093 0.006 0.004 0.003 0.006 0.008 4 6.771 1.869 -0.037 1.698 1.835 1.660 -0.086 -0.131 -0.069 0.007 0.007 0.006 0.007 0.005 5 6.745 1.819 -0.020 1.726 1.744 1.715 -0.093 -0.081 -0.093 0.006 0.005 0.004 0.006 0.008 6 6.771 1.871 -0.038 1.699 1.832 1.661 -0.086 -0.131 -0.070 0.007 0.007 0.006 0.007 0.005 7 6.746 1.823 -0.022 1.742 1.752 1.697 -0.102 -0.084 -0.089 0.008 0.007 0.004 0.004 0.006 8 6.775 1.861 -0.035 1.641 1.858 1.709 -0.071 -0.136 -0.084 0.005 0.006 0.005 0.007 0.007 9 6.778 1.799 -0.018 1.767 1.742 1.748 -0.099 -0.084 -0.102 0.006 0.004 0.004 0.005 0.006 10 6.796 1.841 -0.031 1.650 1.924 1.686 -0.076 -0.148 -0.080 0.006 0.006 0.004 0.006 0.007 11 6.775 1.862 -0.035 1.685 1.864 1.664 -0.075 -0.136 -0.083 0.005 0.006 0.005 0.007 0.006 12 6.784 1.827 -0.028 1.771 1.735 1.738 -0.114 -0.084 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.807 1.857 -0.042 1.792 1.705 1.769 -0.108 -0.094 -0.105 0.007 0.007 0.006 0.007 0.006 26 6.795 1.858 -0.040 1.735 1.771 1.742 -0.098 -0.109 -0.097 0.006 0.007 0.006 0.007 0.006 27 6.807 1.857 -0.042 1.791 1.706 1.769 -0.108 -0.094 -0.105 0.007 0.007 0.006 0.007 0.006 28 6.796 1.858 -0.040 1.733 1.772 1.743 -0.097 -0.109 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.827 1.859 -0.046 1.798 1.730 1.766 -0.113 -0.098 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.801 1.860 -0.042 1.745 1.746 1.767 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.781 1.860 -0.038 1.754 1.735 1.737 -0.100 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.818 1.859 -0.045 1.767 1.730 1.786 -0.105 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.781 1.860 -0.038 1.754 1.736 1.736 -0.100 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.818 1.859 -0.045 1.768 1.731 1.785 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.825 1.861 -0.047 1.785 1.736 1.771 -0.111 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 36 6.786 1.857 -0.038 1.747 1.732 1.757 -0.097 -0.103 -0.101 0.006 0.007 0.006 0.007 0.006 49 6.818 1.854 -0.042 1.772 1.744 1.766 -0.105 -0.102 -0.104 0.007 0.008 0.006 0.007 0.006 50 6.827 1.855 -0.043 1.768 1.760 1.768 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.043 1.779 1.754 1.773 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.760 1.755 1.761 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 53 6.833 1.854 -0.043 1.779 1.754 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.814 1.855 -0.041 1.759 1.756 1.761 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 55 6.821 1.855 -0.042 1.764 1.753 1.770 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.829 1.856 -0.044 1.771 1.760 1.768 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.763 1.753 1.769 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.767 1.760 1.764 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.822 1.856 -0.043 1.766 1.757 1.767 -0.104 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 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 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.768 1.746 1.771 -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 1.749 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 1.766 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 11.136 0.307 0.265 1.973 1.980 1.969 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.214 0.231 0.211 14 11.203 0.344 0.238 1.973 1.979 1.975 1.980 1.974 0.005 0.004 0.007 0.005 0.006 0.234 0.236 0.244 15 11.137 0.309 0.264 1.973 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.214 0.231 0.211 16 11.202 0.344 0.238 1.973 1.979 1.975 1.980 1.974 0.005 0.004 0.007 0.005 0.006 0.234 0.236 0.243 17 11.171 0.297 0.308 1.982 1.968 1.966 1.981 1.968 0.005 0.008 0.009 0.006 0.002 0.227 0.235 0.208 18 11.193 0.364 0.230 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.007 0.007 0.007 0.196 0.236 0.256 19 11.196 0.390 0.212 1.974 1.981 1.975 1.984 1.969 0.007 0.006 0.008 0.004 0.007 0.237 0.232 0.210 20 11.178 0.304 0.309 1.975 1.977 1.968 1.970 1.974 0.004 0.006 0.009 0.008 0.005 0.203 0.233 0.232 21 11.196 0.391 0.212 1.974 1.981 1.975 1.984 1.969 0.008 0.006 0.008 0.004 0.007 0.237 0.232 0.210 22 11.178 0.302 0.310 1.975 1.977 1.968 1.970 1.974 0.004 0.006 0.009 0.008 0.005 0.204 0.233 0.233 23 11.174 0.325 0.295 1.982 1.966 1.967 1.981 1.967 0.007 0.008 0.009 0.007 0.004 0.228 0.232 0.197 24 11.211 0.376 0.231 1.971 1.982 1.976 1.977 1.974 0.006 0.004 0.008 0.006 0.006 0.200 0.237 0.257 37 11.210 0.399 0.202 1.979 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.233 0.230 0.228 38 11.196 0.366 0.221 1.976 1.980 1.975 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.232 0.237 39 11.171 0.336 0.234 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.231 0.228 40 11.224 0.423 0.191 1.976 1.980 1.976 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.234 0.226 0.234 41 11.171 0.336 0.235 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.231 0.228 42 11.225 0.424 0.190 1.976 1.980 1.976 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.234 0.226 0.234 43 11.200 0.383 0.212 1.977 1.979 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.229 0.238 44 11.205 0.372 0.220 1.978 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.237 0.232 0.230 45 11.212 0.384 0.215 1.978 1.979 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.232 0.241 46 11.180 0.347 0.232 1.977 1.977 1.973 1.980 1.977 0.005 0.006 0.007 0.005 0.005 0.233 0.229 0.227 47 11.199 0.381 0.212 1.977 1.979 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.229 0.238 48 11.209 0.378 0.217 1.978 1.979 1.975 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.238 0.232 0.230 61 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.227 0.230 62 11.174 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.229 0.233 0.233 63 11.174 0.330 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.232 0.230 64 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 0.232 65 11.175 0.331 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.232 0.231 66 11.163 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.232 67 11.166 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.227 68 11.179 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.177 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.233 0.228 70 11.174 0.345 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.230 71 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.233 0.228 72 11.173 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 337 MB siesta: ============================== Begin CG move = 27 ============================== outcoor: Atomic coordinates (fractional): 0.46118487 0.42614703 0.38178583 2 1 O 0.48834834 0.91237203 0.37869527 2 2 O 0.97170188 0.18094171 0.38212669 2 3 O 0.98232537 0.66309083 0.38129910 2 4 O 0.66364275 0.18075459 0.38210933 2 5 O 0.65273193 0.66314984 0.38141615 2 6 O 0.81767460 0.39861176 0.38373874 2 7 O 0.81757066 0.91580977 0.37969191 2 8 O 0.17458038 0.42606004 0.38182906 2 9 O 0.14742436 0.91232754 0.37877082 2 10 O 0.31788756 0.16529790 0.38172405 2 11 O 0.31782435 0.64893614 0.38118390 2 12 O 0.62566605 0.35051657 0.36586540 3 13 Zn 0.65403385 0.82954747 0.36808046 3 14 Zn 1.00973577 0.35126931 0.36591876 3 15 Zn 0.98147909 0.82998062 0.36822377 3 16 Zn 0.31780016 0.30668743 0.36114010 3 17 Zn 0.31775750 0.83920742 0.36884299 3 18 Zn 0.48258106 0.07754932 0.37030915 3 19 Zn 0.50050001 0.61188964 0.36081286 3 20 Zn 0.15288992 0.07757680 0.37053156 3 21 Zn 0.13529379 0.61159086 0.36092007 3 22 Zn 0.81758403 0.06273149 0.36122328 3 23 Zn 0.81755289 0.58898457 0.36834799 3 24 Zn 0.64846014 0.33126055 0.32588697 2 25 O 0.65165257 0.82770348 0.32322781 2 26 O 0.98694499 0.33138594 0.32593000 2 27 O 0.98388061 0.82821828 0.32336283 2 28 O 0.31772371 0.33030558 0.32147401 2 29 O 0.31772742 0.82944305 0.32536556 2 30 O 0.48536339 0.08513832 0.32529790 2 31 O 0.48254621 0.58098995 0.32130459 2 32 O 0.15015655 0.08506042 0.32538448 2 33 O 0.15333514 0.58080323 0.32145158 2 34 O 0.81766234 0.08625701 0.32129737 2 35 O 0.81712148 0.57707834 0.32461828 2 36 O 0.81770805 0.41155840 0.30977519 3 37 Zn 0.81772659 0.91213035 0.30920068 3 38 Zn 0.14914210 0.41261935 0.30839156 3 39 Zn 0.15074251 0.91440731 0.31053926 3 40 Zn 0.48624977 0.41261358 0.30842173 3 41 Zn 0.48469983 0.91433377 0.31057543 3 42 Zn 0.64693933 0.16519955 0.30829590 3 43 Zn 0.65446074 0.66371035 0.30750679 3 44 Zn 0.31759547 0.15920386 0.30807953 3 45 Zn 0.31770900 0.67311030 0.30724073 3 46 Zn 0.98869803 0.16516148 0.30863188 3 47 Zn 0.98080622 0.66361068 0.30817723 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 0.31818438 0.50186489 0.39275907 1 133 Al 0.81750113 0.24624630 0.39307305 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 28 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.7577 D Electric field for dipole correction = -0.000000 0.000000 0.001315 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.5643 -118089.6377 -118089.6377 0.0273 -4.1088 Dipole moment in unit cell = 0.0000 -0.0000 -4.8995 D Electric field for dipole correction = -0.000000 0.000000 0.001354 Ry/Bohr/e siesta: 2 -118089.5681 -118089.5591 -118089.5591 0.0082 -4.1245 Dipole moment in unit cell = 0.0000 -0.0000 -4.8479 D Electric field for dipole correction = -0.000000 0.000000 0.001340 Ry/Bohr/e siesta: 3 -118089.5638 -118089.5864 -118089.5864 0.0093 -4.1191 Dipole moment in unit cell = 0.0000 -0.0000 -4.7570 D Electric field for dipole correction = -0.000000 0.000000 0.001315 Ry/Bohr/e siesta: 4 -118089.5630 -118089.5664 -118089.5664 0.0017 -4.1226 Dipole moment in unit cell = 0.0000 -0.0000 -4.7560 D Electric field for dipole correction = -0.000000 0.000000 0.001315 Ry/Bohr/e siesta: 5 -118089.5630 -118089.5651 -118089.5651 0.0014 -4.1224 Dipole moment in unit cell = 0.0000 -0.0000 -4.7990 D Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e siesta: 6 -118089.5624 -118089.5622 -118089.5622 0.0004 -4.1125 Dipole moment in unit cell = 0.0000 -0.0000 -4.7823 D Electric field for dipole correction = -0.000000 0.000000 0.001322 Ry/Bohr/e siesta: E_KS(eV) = -118089.5621 siesta: Atomic forces (eV/Ang): 1 0.423686 -0.119303 -0.053239 2 -0.014715 -0.123811 0.006794 3 -0.234023 0.027699 0.149619 4 0.160428 -0.195435 -0.037432 5 0.212188 0.017237 0.154216 6 -0.121011 -0.213122 -0.025036 7 -0.006581 -0.275361 0.145812 8 -0.000176 0.232234 -0.061185 9 -0.342508 -0.068795 -0.017982 10 0.003975 -0.119963 0.028194 11 -0.001685 -0.141121 0.047536 12 0.003268 0.126985 0.142428 13 -0.066849 0.054436 -0.092176 14 0.026794 -0.046604 0.017387 15 0.027807 0.080880 -0.101807 16 -0.025921 -0.107437 0.005406 17 -0.021392 0.086203 0.315804 18 0.012294 0.003855 0.216744 19 0.034179 0.217629 -0.215730 20 0.213045 0.053795 0.075888 21 -0.047044 0.230883 -0.195051 22 -0.171932 0.028755 0.139612 23 0.008867 -0.590222 0.086379 24 -0.025628 -0.207442 -0.058053 25 0.039076 0.090105 -0.396614 26 -0.015153 0.024749 0.106228 27 -0.034656 0.124296 -0.376337 28 0.007635 0.014543 0.113043 29 -0.005759 -0.018327 -0.026248 30 -0.006089 0.024244 -0.046403 31 0.010129 -0.000240 -0.021310 32 -0.012646 0.061117 -0.067861 33 0.020558 -0.019845 0.009278 34 0.009287 0.050249 -0.100020 35 -0.020776 -0.045210 -0.073345 36 0.009466 -0.022857 0.001977 37 -0.000873 0.208217 -0.092417 38 0.001087 -0.174390 0.058910 39 0.143900 0.082318 0.008356 40 -0.017933 -0.007834 0.221606 41 -0.143749 0.089694 0.011425 42 0.019979 -0.008164 0.217107 43 -0.129583 -0.152031 0.043734 44 0.086993 0.014479 0.199470 45 0.010840 -0.096365 0.108741 46 0.000685 -0.390952 0.092557 47 0.143630 -0.129408 0.045464 48 -0.087246 0.028716 0.036493 49 -0.007507 -0.121390 0.783226 50 -0.007284 0.040023 0.188608 51 -0.059600 -0.047539 0.151682 52 0.055427 0.049912 0.657045 53 0.067378 -0.047953 0.150551 54 -0.046172 0.038808 0.656622 55 -0.035434 0.185391 0.610408 56 0.033698 -0.122497 0.207491 57 0.028217 0.179454 0.593102 58 -0.048253 -0.141298 0.310158 59 0.002467 0.039676 0.475729 60 0.007013 -0.029260 0.095326 61 0.001579 -0.107627 -0.008963 62 0.022625 0.098313 -0.132991 63 -0.012456 -0.131718 -0.087867 64 0.014631 0.087601 -0.107848 65 0.018789 -0.129877 -0.076884 66 -0.030947 0.101991 -0.083414 67 -0.004149 -0.097421 -0.235215 68 -0.004747 0.138525 -0.170482 69 -0.003033 -0.088670 -0.323568 70 0.021881 0.062377 -0.071114 71 0.010847 -0.072907 -0.337460 72 -0.014482 0.099504 -0.092436 73 -0.001164 0.039799 0.034547 74 -0.005290 -0.027827 0.049518 75 0.007621 0.039546 0.024541 76 -0.001122 -0.019690 0.070467 77 -0.002010 0.038606 0.016421 78 0.011343 -0.023833 0.053837 79 0.001564 0.016566 0.123391 80 0.001870 -0.019744 0.030318 81 -0.001088 0.014682 0.105614 82 -0.000049 -0.012823 0.031613 83 0.002221 0.013132 0.114643 84 -0.000280 -0.019099 0.045688 85 0.004918 0.009133 0.046038 86 -0.000894 0.065883 0.056334 87 -0.003594 0.007449 0.053680 88 -0.006361 0.069014 0.048168 89 -0.003453 0.006924 0.049266 90 0.004271 0.064098 0.054653 91 -0.003415 -0.003395 -0.155718 92 -0.000039 -0.031132 -0.119542 93 0.001960 -0.003104 -0.160319 94 0.003558 -0.036160 -0.122890 95 0.000514 -0.007972 -0.165074 96 -0.004057 -0.026222 -0.117743 97 0.000674 0.031531 0.171627 98 0.001663 0.012323 0.168826 99 -0.001021 0.031081 0.171636 100 0.000428 0.013615 0.168905 101 0.000912 0.030019 0.172060 102 -0.000463 0.013253 0.170517 103 0.001770 -0.022623 0.036827 104 0.001619 -0.016631 0.021539 105 -0.001463 -0.022275 0.038085 106 -0.000220 -0.016399 0.017750 107 0.000136 -0.021493 0.038250 108 -0.000187 -0.015680 0.020340 109 -0.000180 -0.174629 -0.172891 110 -0.000214 -0.159335 -0.176815 111 -0.000193 -0.173949 -0.172913 112 -0.000293 -0.158944 -0.175841 113 -0.000696 -0.172150 -0.174701 114 -0.000410 -0.160739 -0.175789 115 -0.000876 0.063138 -0.209370 116 -0.000285 0.073019 -0.202619 117 0.000482 0.062792 -0.208504 118 -0.001201 0.071418 -0.204160 119 0.000091 0.060235 -0.210731 120 -0.000388 0.072934 -0.202170 121 -0.000120 0.069085 -0.339823 122 -0.000061 0.064582 -0.338083 123 -0.000054 0.069680 -0.334526 124 0.000156 0.065819 -0.334638 125 0.000082 0.068431 -0.347841 126 0.000141 0.063277 -0.349532 127 -0.000012 -0.029962 -0.206419 128 0.000036 -0.030550 -0.209049 129 0.000031 -0.030861 -0.211436 130 -0.000057 -0.030970 -0.211186 131 -0.000004 -0.028869 -0.198123 132 -0.000043 -0.028957 -0.197447 133 -0.070470 0.224620 -0.166999 134 0.055242 0.025393 0.104345 ---------------------------------------- Tot 0.077929 -1.272437 -0.363780 ---------------------------------------- Max 0.783226 Res 0.141957 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.590222 constrained Stress-tensor-Voigt (kbar): -19.46 -17.86 -9.08 0.01 -0.43 -0.02 (Free)E + p*V (eV/cell) -118038.3969 Target enthalpy (eV/cell) -118089.5621 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 2.001 0.468 0.037 0.203 0.239 0.213 0.108 0.070 0.102 0.135 0.103 0.066 0.112 0.145 134 2.118 0.529 0.034 0.208 0.249 0.194 0.124 0.074 0.124 0.151 0.107 0.068 0.112 0.144 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.778 1.799 -0.018 1.767 1.741 1.748 -0.098 -0.084 -0.102 0.006 0.004 0.004 0.006 0.006 2 6.795 1.841 -0.031 1.650 1.923 1.686 -0.076 -0.148 -0.080 0.006 0.006 0.004 0.006 0.007 3 6.744 1.818 -0.019 1.726 1.743 1.715 -0.093 -0.081 -0.093 0.006 0.004 0.004 0.006 0.008 4 6.772 1.868 -0.037 1.698 1.838 1.660 -0.086 -0.132 -0.069 0.007 0.007 0.006 0.007 0.005 5 6.745 1.819 -0.020 1.726 1.743 1.716 -0.093 -0.081 -0.093 0.006 0.005 0.004 0.006 0.008 6 6.772 1.870 -0.038 1.698 1.835 1.660 -0.086 -0.131 -0.070 0.007 0.007 0.006 0.007 0.005 7 6.745 1.823 -0.022 1.742 1.751 1.696 -0.102 -0.084 -0.089 0.008 0.007 0.004 0.004 0.006 8 6.777 1.861 -0.035 1.642 1.860 1.709 -0.070 -0.136 -0.084 0.005 0.006 0.005 0.007 0.007 9 6.776 1.798 -0.018 1.767 1.741 1.745 -0.098 -0.084 -0.101 0.006 0.004 0.004 0.005 0.006 10 6.796 1.841 -0.031 1.651 1.924 1.686 -0.076 -0.148 -0.080 0.006 0.006 0.004 0.006 0.007 11 6.777 1.862 -0.035 1.685 1.866 1.664 -0.075 -0.137 -0.083 0.005 0.006 0.005 0.007 0.006 12 6.781 1.827 -0.027 1.768 1.733 1.738 -0.112 -0.084 -0.093 0.009 0.008 0.004 0.004 0.007 25 6.807 1.857 -0.042 1.792 1.705 1.768 -0.108 -0.094 -0.105 0.007 0.007 0.006 0.007 0.006 26 6.796 1.858 -0.040 1.735 1.772 1.743 -0.098 -0.110 -0.097 0.006 0.007 0.006 0.007 0.006 27 6.807 1.857 -0.042 1.791 1.706 1.769 -0.108 -0.094 -0.105 0.007 0.007 0.006 0.007 0.006 28 6.797 1.858 -0.040 1.734 1.774 1.743 -0.097 -0.110 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.827 1.859 -0.046 1.798 1.730 1.766 -0.113 -0.098 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.801 1.860 -0.042 1.745 1.746 1.767 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.782 1.859 -0.038 1.755 1.736 1.737 -0.100 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.818 1.859 -0.045 1.767 1.730 1.786 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.782 1.860 -0.038 1.755 1.737 1.736 -0.100 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.819 1.859 -0.045 1.768 1.731 1.785 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.825 1.861 -0.047 1.785 1.737 1.770 -0.111 -0.100 -0.105 0.007 0.008 0.006 0.008 0.007 36 6.787 1.857 -0.039 1.747 1.733 1.758 -0.097 -0.103 -0.101 0.006 0.007 0.006 0.007 0.006 49 6.818 1.854 -0.042 1.772 1.745 1.766 -0.105 -0.102 -0.104 0.007 0.008 0.006 0.007 0.006 50 6.827 1.855 -0.043 1.768 1.761 1.768 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.043 1.779 1.754 1.773 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.760 1.756 1.761 -0.102 -0.105 -0.103 0.007 0.007 0.006 0.007 0.006 53 6.833 1.854 -0.043 1.779 1.754 1.773 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.814 1.855 -0.041 1.759 1.756 1.761 -0.102 -0.105 -0.103 0.007 0.007 0.006 0.007 0.006 55 6.821 1.855 -0.042 1.764 1.753 1.770 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.829 1.856 -0.044 1.770 1.761 1.767 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.763 1.753 1.769 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.767 1.761 1.764 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.823 1.856 -0.043 1.766 1.757 1.767 -0.104 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.760 1.773 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 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 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.768 1.746 1.771 -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 1.749 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 1.766 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 11.137 0.308 0.265 1.973 1.980 1.969 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.214 0.231 0.211 14 11.201 0.343 0.238 1.973 1.979 1.975 1.980 1.974 0.005 0.004 0.007 0.005 0.006 0.234 0.236 0.243 15 11.138 0.309 0.264 1.973 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.214 0.231 0.211 16 11.201 0.343 0.238 1.973 1.979 1.975 1.980 1.974 0.005 0.004 0.007 0.005 0.006 0.233 0.236 0.243 17 11.170 0.295 0.309 1.982 1.968 1.966 1.981 1.968 0.005 0.008 0.009 0.006 0.002 0.227 0.235 0.209 18 11.192 0.364 0.231 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.007 0.007 0.007 0.197 0.236 0.256 19 11.197 0.390 0.213 1.974 1.981 1.975 1.984 1.969 0.007 0.006 0.008 0.004 0.007 0.237 0.232 0.210 20 11.176 0.303 0.309 1.975 1.977 1.968 1.970 1.974 0.004 0.006 0.009 0.008 0.005 0.203 0.233 0.232 21 11.197 0.391 0.212 1.974 1.981 1.975 1.984 1.969 0.007 0.006 0.008 0.004 0.007 0.237 0.232 0.210 22 11.176 0.302 0.310 1.975 1.977 1.968 1.970 1.974 0.004 0.006 0.009 0.008 0.005 0.204 0.233 0.233 23 11.174 0.324 0.296 1.982 1.966 1.967 1.981 1.967 0.007 0.008 0.009 0.007 0.004 0.228 0.233 0.197 24 11.211 0.377 0.231 1.971 1.982 1.976 1.977 1.974 0.006 0.004 0.008 0.006 0.006 0.200 0.237 0.257 37 11.209 0.399 0.202 1.979 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.233 0.230 0.228 38 11.196 0.366 0.221 1.976 1.980 1.975 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.232 0.237 39 11.171 0.336 0.235 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.231 0.228 40 11.223 0.421 0.191 1.976 1.980 1.976 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.234 41 11.171 0.336 0.235 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.231 0.228 42 11.224 0.422 0.191 1.976 1.980 1.976 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.234 0.226 0.234 43 11.198 0.381 0.212 1.977 1.979 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.229 0.238 44 11.205 0.372 0.220 1.978 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.237 0.232 0.229 45 11.211 0.382 0.216 1.978 1.979 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.231 0.240 46 11.180 0.346 0.232 1.977 1.978 1.973 1.980 1.977 0.005 0.006 0.007 0.005 0.005 0.233 0.229 0.227 47 11.197 0.379 0.213 1.977 1.979 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.229 0.238 48 11.208 0.377 0.217 1.978 1.979 1.975 1.979 1.976 0.006 0.005 0.006 0.005 0.005 0.238 0.232 0.230 61 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.227 0.229 62 11.173 0.327 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.229 0.233 0.233 63 11.173 0.330 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.232 0.230 64 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 0.232 65 11.174 0.331 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.232 0.231 66 11.163 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.232 67 11.166 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 68 11.179 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.231 69 11.177 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.233 0.228 70 11.174 0.344 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.230 71 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.233 0.228 72 11.173 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 cgvc: Finished line minimization 9. Mean atomic displacement = 0.0412 * Maximum dynamic memory allocated = 338 MB siesta: ============================== Begin CG move = 28 ============================== outcoor: Atomic coordinates (fractional): 0.46277133 0.42601765 0.38115236 2 1 O 0.48925285 0.91136752 0.37938235 2 2 O 0.97019865 0.18030526 0.38174765 2 3 O 0.98264522 0.66036263 0.38228848 2 4 O 0.66491917 0.18000579 0.38173240 2 5 O 0.65233301 0.66029602 0.38245495 2 6 O 0.81758996 0.39611526 0.38363206 2 7 O 0.81747014 0.91610510 0.38047227 2 8 O 0.17401077 0.42638253 0.38128493 2 9 O 0.14664601 0.91141267 0.37949723 2 10 O 0.31792416 0.16330690 0.38279237 2 11 O 0.31789971 0.64981221 0.38065617 2 12 O 0.62488681 0.35138941 0.36549470 3 13 Zn 0.65463957 0.82664135 0.36889086 3 14 Zn 1.01000559 0.35251353 0.36554624 3 15 Zn 0.98094210 0.82682437 0.36902444 3 16 Zn 0.31763265 0.30475559 0.36161070 3 17 Zn 0.31779702 0.83890941 0.36944997 3 18 Zn 0.48536970 0.07788712 0.37116472 3 19 Zn 0.50373256 0.61565405 0.36079948 3 20 Zn 0.14999855 0.07797092 0.37148364 3 21 Zn 0.13273858 0.61502221 0.36101378 3 22 Zn 0.81764513 0.05670990 0.36083980 3 23 Zn 0.81738653 0.58529586 0.36911751 3 24 Zn 0.64865109 0.33233726 0.32531257 2 25 O 0.65183075 0.82769982 0.32382757 2 26 O 0.98680154 0.33276271 0.32540890 2 27 O 0.98366394 0.82828023 0.32400991 2 28 O 0.31767285 0.32999052 0.32136491 2 29 O 0.31765980 0.83091789 0.32560011 2 30 O 0.48530952 0.08521681 0.32590200 2 31 O 0.48236319 0.58227362 0.32102236 2 32 O 0.15054511 0.08495780 0.32606840 2 33 O 0.15356631 0.58198564 0.32116918 2 34 O 0.81739511 0.08499399 0.32123961 2 35 O 0.81704539 0.57685052 0.32501322 2 36 O 0.81769878 0.41379618 0.30958979 3 37 Zn 0.81774811 0.91091709 0.30923612 3 38 Zn 0.15030676 0.41387708 0.30854960 3 39 Zn 0.15030761 0.91485121 0.31118455 3 40 Zn 0.48509682 0.41392674 0.30859855 3 41 Zn 0.48518679 0.91476803 0.31121998 3 42 Zn 0.64470549 0.16449190 0.30848644 3 43 Zn 0.65583964 0.66389691 0.30764003 3 44 Zn 0.31773523 0.15760833 0.30840917 3 45 Zn 0.31771363 0.67241384 0.30749818 3 46 Zn 0.99109396 0.16463396 0.30893415 3 47 Zn 0.97941840 0.66383941 0.30814221 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 0.31765716 0.50441189 0.39152543 1 133 Al 0.81788167 0.24574628 0.39299767 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.3413 D Electric field for dipole correction = -0.000000 0.000000 0.001200 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.6798 -118089.2218 -118089.2218 0.0417 -4.2498 Dipole moment in unit cell = 0.0000 -0.0000 -6.0398 D Electric field for dipole correction = -0.000000 0.000000 0.001669 Ry/Bohr/e siesta: 2 -118089.8116 -118089.5393 -118089.5393 0.0365 -3.8692 Dipole moment in unit cell = 0.0000 -0.0000 -5.1362 D Electric field for dipole correction = -0.000000 0.000000 0.001420 Ry/Bohr/e siesta: 3 -118089.6428 -118089.4100 -118089.4100 0.0167 -4.0676 Dipole moment in unit cell = 0.0000 -0.0000 -5.0143 D Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e siesta: 4 -118089.6411 -118089.4530 -118089.4530 0.0128 -4.0785 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 -118089.6389 -118089.5678 -118089.5678 0.0064 -4.1725 Dipole moment in unit cell = 0.0000 -0.0000 -4.5752 D Electric field for dipole correction = -0.000000 0.000000 0.001265 Ry/Bohr/e siesta: 6 -118089.6326 -118089.6012 -118089.6012 0.0029 -4.1562 Dipole moment in unit cell = 0.0000 -0.0000 -4.6837 D Electric field for dipole correction = -0.000000 0.000000 0.001295 Ry/Bohr/e siesta: 7 -118089.6313 -118089.6130 -118089.6130 0.0026 -4.1494 Dipole moment in unit cell = 0.0000 -0.0000 -4.6342 D Electric field for dipole correction = -0.000000 0.000000 0.001281 Ry/Bohr/e siesta: 8 -118089.6313 -118089.6214 -118089.6214 0.0017 -4.1559 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: 9 -118089.6313 -118089.6216 -118089.6216 0.0017 -4.1558 Dipole moment in unit cell = 0.0000 -0.0000 -4.6309 D Electric field for dipole correction = -0.000000 0.000000 0.001280 Ry/Bohr/e siesta: 10 -118089.6312 -118089.6270 -118089.6270 0.0006 -4.1545 Dipole moment in unit cell = 0.0000 -0.0000 -4.6299 D Electric field for dipole correction = -0.000000 0.000000 0.001280 Ry/Bohr/e siesta: 11 -118089.6312 -118089.6282 -118089.6282 0.0004 -4.1545 Dipole moment in unit cell = 0.0000 -0.0000 -4.6300 D Electric field for dipole correction = -0.000000 0.000000 0.001280 Ry/Bohr/e siesta: E_KS(eV) = -118089.6283 siesta: Atomic forces (eV/Ang): 1 -0.263378 0.249664 0.125331 2 -0.002734 -0.068370 -0.029133 3 0.007916 0.051243 0.126053 4 -0.201544 -0.111183 0.074787 5 0.122529 0.099770 0.164057 6 0.253894 -0.065619 0.080524 7 0.015066 0.179297 0.056017 8 0.032421 -0.419316 0.119469 9 -0.131809 0.056027 0.032524 10 -0.031135 -0.093747 -0.001251 11 -0.006878 0.033223 -0.238385 12 0.017882 0.545840 -0.004662 13 0.143193 -0.143307 -0.111353 14 0.060748 0.485872 0.250590 15 -0.102936 0.019616 -0.074513 16 -0.058526 0.506074 0.276131 17 0.025190 -0.318231 -0.016949 18 0.000957 0.226214 0.157135 19 -0.306883 0.075078 0.056791 20 -0.049264 -0.259324 -0.407330 21 0.311377 0.079490 0.007001 22 -0.082352 -0.119255 -0.416087 23 -0.008142 0.415680 -0.003359 24 0.026587 0.161799 0.172419 25 0.055150 0.041835 -0.169372 26 0.012192 -0.079126 0.131211 27 -0.047444 0.061738 -0.155153 28 -0.016522 -0.107802 0.098102 29 -0.002774 -0.146691 0.335634 30 0.006962 -0.213867 -0.002210 31 -0.023275 -0.040655 0.018766 32 0.167123 0.114401 0.300949 33 0.024764 -0.027592 0.011200 34 -0.195815 0.115729 0.308120 35 0.036214 0.082270 -0.145047 36 0.032650 0.155538 0.173985 37 -0.010071 -0.270530 -0.131918 38 0.001046 0.010791 -0.023841 39 0.061901 -0.125503 -0.090722 40 0.038063 -0.011174 0.022488 41 -0.050721 -0.132778 -0.086297 42 -0.048163 -0.015706 0.012926 43 -0.071793 -0.090188 0.005533 44 0.104455 0.069145 0.044155 45 -0.009335 -0.090663 0.089148 46 -0.005318 0.003448 -0.134952 47 0.061545 -0.102964 -0.072381 48 -0.095655 0.083837 0.002854 49 -0.004258 -0.059497 0.720906 50 -0.005499 -0.013171 0.259285 51 -0.058893 -0.024279 0.189653 52 0.021201 0.046809 0.811568 53 0.063094 -0.026068 0.194819 54 -0.014021 0.038901 0.809144 55 -0.049657 0.162773 0.673231 56 0.076533 -0.114289 0.316715 57 0.044421 0.158674 0.688373 58 -0.087975 -0.130501 0.375694 59 0.002401 0.004163 0.612367 60 0.003910 -0.025091 0.182034 61 0.004462 -0.073483 0.022754 62 0.011842 0.079567 -0.181478 63 -0.013468 -0.137730 -0.087922 64 -0.013362 0.074923 -0.097350 65 0.017459 -0.133606 -0.074457 66 0.008389 0.084766 -0.078672 67 -0.002470 -0.097742 -0.207826 68 -0.003226 0.138804 -0.128819 69 0.017378 -0.104095 -0.291011 70 0.055340 0.095331 -0.090967 71 -0.011322 -0.085262 -0.302217 72 -0.049353 0.120456 -0.106211 73 -0.001150 0.034326 0.035246 74 -0.003604 -0.023182 0.058740 75 0.008957 0.038972 0.013484 76 0.005482 -0.015226 0.067575 77 -0.003220 0.037545 0.005111 78 0.003046 -0.018670 0.054230 79 0.001186 0.016704 0.115031 80 0.001401 -0.020957 0.021603 81 -0.005330 0.017660 0.103130 82 -0.004990 -0.018538 0.037844 83 0.006815 0.015480 0.112474 84 0.005223 -0.023175 0.049117 85 0.009116 0.007952 0.049989 86 0.002365 0.065467 0.049263 87 -0.003554 0.006283 0.058070 88 -0.005282 0.071789 0.052213 89 -0.007706 0.005680 0.052758 90 -0.000062 0.064112 0.050362 91 -0.001142 -0.006626 -0.152611 92 0.005454 -0.026605 -0.116348 93 0.001925 -0.008165 -0.161465 94 0.002631 -0.033652 -0.125648 95 -0.001724 -0.010078 -0.161447 96 -0.008624 -0.022171 -0.114186 97 0.000618 0.031606 0.168348 98 0.001444 0.011616 0.168035 99 -0.002007 0.031208 0.170484 100 -0.000400 0.013691 0.170203 101 0.001934 0.030142 0.170877 102 0.000588 0.013200 0.171381 103 0.001812 -0.021332 0.037286 104 0.001761 -0.017364 0.022456 105 -0.000910 -0.021425 0.037289 106 0.000751 -0.017335 0.016589 107 -0.000521 -0.020466 0.037673 108 -0.001296 -0.016694 0.019393 109 -0.001036 -0.174355 -0.171506 110 -0.000830 -0.159932 -0.176647 111 0.000687 -0.173572 -0.171518 112 0.000487 -0.159499 -0.175905 113 -0.000723 -0.171271 -0.174178 114 -0.000577 -0.161052 -0.176475 115 -0.000349 0.062532 -0.209110 116 0.000440 0.073679 -0.202933 117 -0.000140 0.062229 -0.208238 118 -0.002019 0.071993 -0.204247 119 0.000188 0.059273 -0.209727 120 -0.000292 0.073483 -0.201299 121 0.000132 0.069093 -0.341551 122 0.000138 0.064161 -0.339458 123 -0.000035 0.069654 -0.336037 124 0.000192 0.065490 -0.335812 125 -0.000200 0.068458 -0.349563 126 -0.000113 0.062837 -0.350875 127 0.000029 -0.029693 -0.204758 128 0.000045 -0.030385 -0.207335 129 0.000031 -0.030553 -0.209759 130 -0.000051 -0.030741 -0.209465 131 -0.000046 -0.028590 -0.196460 132 -0.000059 -0.028786 -0.195734 133 0.301700 -0.632415 -0.053829 134 -0.117890 -0.429097 -0.051877 ---------------------------------------- Tot 0.000984 -0.414904 0.828852 ---------------------------------------- Max 0.811568 Res 0.161327 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.632415 constrained Stress-tensor-Voigt (kbar): -19.38 -17.87 -7.58 -0.00 -0.11 -0.05 (Free)E + p*V (eV/cell) -118040.1862 Target enthalpy (eV/cell) -118089.6283 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 2.003 0.463 0.037 0.194 0.241 0.209 0.109 0.071 0.109 0.139 0.108 0.063 0.114 0.147 134 2.083 0.511 0.035 0.208 0.248 0.197 0.116 0.072 0.120 0.150 0.107 0.065 0.112 0.142 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.767 1.794 -0.015 1.759 1.748 1.731 -0.096 -0.085 -0.096 0.006 0.004 0.004 0.005 0.006 2 6.791 1.842 -0.030 1.649 1.922 1.684 -0.076 -0.148 -0.079 0.006 0.006 0.004 0.006 0.006 3 6.752 1.816 -0.020 1.728 1.744 1.726 -0.095 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 4 6.771 1.872 -0.039 1.702 1.824 1.662 -0.086 -0.129 -0.069 0.007 0.007 0.007 0.007 0.005 5 6.749 1.816 -0.019 1.728 1.744 1.723 -0.094 -0.081 -0.095 0.006 0.004 0.003 0.006 0.008 6 6.770 1.874 -0.039 1.704 1.819 1.663 -0.086 -0.128 -0.069 0.007 0.008 0.007 0.007 0.005 7 6.762 1.822 -0.024 1.763 1.754 1.704 -0.109 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.779 1.863 -0.036 1.643 1.852 1.715 -0.069 -0.134 -0.087 0.005 0.006 0.006 0.007 0.007 9 6.774 1.797 -0.017 1.762 1.748 1.739 -0.097 -0.084 -0.099 0.006 0.004 0.004 0.005 0.006 10 6.791 1.841 -0.030 1.649 1.923 1.684 -0.076 -0.148 -0.079 0.006 0.006 0.004 0.006 0.006 11 6.768 1.864 -0.035 1.685 1.856 1.660 -0.075 -0.135 -0.082 0.005 0.006 0.005 0.007 0.006 12 6.796 1.829 -0.030 1.783 1.742 1.737 -0.118 -0.085 -0.095 0.009 0.008 0.004 0.004 0.007 25 6.806 1.857 -0.042 1.789 1.707 1.768 -0.108 -0.094 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.793 1.858 -0.040 1.736 1.767 1.743 -0.098 -0.108 -0.097 0.006 0.007 0.006 0.007 0.006 27 6.807 1.857 -0.042 1.789 1.707 1.769 -0.108 -0.094 -0.105 0.007 0.007 0.006 0.007 0.006 28 6.793 1.858 -0.040 1.735 1.767 1.743 -0.098 -0.108 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.822 1.858 -0.045 1.792 1.731 1.764 -0.111 -0.099 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.798 1.860 -0.041 1.746 1.747 1.761 -0.099 -0.106 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.784 1.861 -0.039 1.756 1.736 1.738 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.818 1.859 -0.044 1.768 1.733 1.783 -0.105 -0.100 -0.109 0.007 0.007 0.006 0.008 0.007 33 6.783 1.861 -0.039 1.755 1.736 1.736 -0.100 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.818 1.859 -0.044 1.768 1.734 1.782 -0.105 -0.100 -0.109 0.007 0.007 0.006 0.008 0.007 35 6.821 1.862 -0.046 1.783 1.733 1.769 -0.111 -0.098 -0.106 0.007 0.008 0.006 0.008 0.007 36 6.787 1.857 -0.039 1.749 1.730 1.760 -0.097 -0.103 -0.102 0.006 0.007 0.006 0.007 0.006 49 6.820 1.854 -0.042 1.772 1.745 1.769 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.007 0.007 50 6.826 1.855 -0.043 1.769 1.758 1.768 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.043 1.778 1.754 1.772 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.810 1.855 -0.040 1.757 1.754 1.759 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.833 1.854 -0.043 1.778 1.755 1.772 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.810 1.855 -0.040 1.757 1.755 1.759 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.820 1.855 -0.042 1.764 1.753 1.769 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.827 1.856 -0.044 1.771 1.758 1.767 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.041 1.762 1.752 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.823 1.856 -0.043 1.769 1.757 1.765 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.819 1.856 -0.043 1.765 1.755 1.765 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.771 1.760 1.771 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 11.138 0.310 0.264 1.972 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.214 0.232 0.210 14 11.210 0.348 0.238 1.972 1.979 1.975 1.980 1.975 0.005 0.004 0.007 0.004 0.006 0.233 0.237 0.246 15 11.139 0.312 0.263 1.973 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.214 0.231 0.210 16 11.209 0.349 0.237 1.972 1.979 1.975 1.980 1.975 0.005 0.004 0.007 0.004 0.006 0.233 0.236 0.245 17 11.183 0.311 0.301 1.982 1.968 1.968 1.982 1.969 0.006 0.008 0.009 0.006 0.002 0.227 0.237 0.208 18 11.197 0.369 0.229 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.195 0.236 0.257 19 11.198 0.395 0.208 1.975 1.982 1.975 1.984 1.969 0.008 0.006 0.008 0.004 0.007 0.237 0.230 0.212 20 11.180 0.296 0.318 1.976 1.977 1.969 1.967 1.973 0.004 0.006 0.009 0.008 0.005 0.206 0.234 0.231 21 11.198 0.396 0.207 1.975 1.982 1.975 1.984 1.969 0.008 0.005 0.008 0.004 0.007 0.237 0.230 0.212 22 11.179 0.295 0.319 1.975 1.977 1.969 1.968 1.973 0.004 0.006 0.009 0.008 0.005 0.205 0.235 0.232 23 11.172 0.323 0.300 1.982 1.962 1.967 1.981 1.967 0.007 0.008 0.009 0.007 0.004 0.226 0.232 0.197 24 11.214 0.379 0.229 1.971 1.982 1.976 1.978 1.975 0.006 0.004 0.008 0.006 0.006 0.202 0.236 0.256 37 11.201 0.388 0.207 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.228 38 11.199 0.365 0.223 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.227 0.234 0.236 39 11.169 0.333 0.236 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.231 0.228 40 11.226 0.428 0.188 1.976 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.234 41 11.170 0.334 0.235 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.231 0.228 42 11.227 0.428 0.188 1.976 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.234 43 11.198 0.386 0.210 1.977 1.979 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.223 0.228 0.236 44 11.208 0.373 0.221 1.978 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.237 0.234 0.230 45 11.213 0.386 0.214 1.978 1.979 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.232 0.239 46 11.177 0.344 0.232 1.977 1.978 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.232 0.230 0.226 47 11.200 0.388 0.208 1.977 1.979 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.228 0.236 48 11.212 0.380 0.217 1.978 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.237 0.234 0.230 61 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.227 0.230 62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.229 0.234 0.233 63 11.176 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 64 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 0.232 65 11.177 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.233 0.231 66 11.163 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.228 0.232 67 11.166 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.227 68 11.180 0.349 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.227 70 11.175 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.230 71 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 0.231 0.232 0.227 72 11.175 0.345 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 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 0.212 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 339 MB siesta: ============================== Begin CG move = 29 ============================== outcoor: Atomic coordinates (fractional): 0.46233600 0.42605315 0.38132618 2 1 O 0.48900465 0.91164316 0.37919381 2 2 O 0.97061113 0.18047990 0.38185166 2 3 O 0.98255746 0.66111125 0.38201699 2 4 O 0.66456892 0.18021126 0.38183583 2 5 O 0.65244247 0.66107911 0.38216990 2 6 O 0.81761319 0.39680030 0.38366133 2 7 O 0.81749773 0.91602406 0.38025814 2 8 O 0.17416707 0.42629403 0.38143424 2 9 O 0.14685959 0.91166371 0.37929790 2 10 O 0.31791412 0.16385323 0.38249922 2 11 O 0.31787904 0.64957182 0.38080098 2 12 O 0.62510063 0.35114990 0.36559642 3 13 Zn 0.65447336 0.82743879 0.36866849 3 14 Zn 1.00993155 0.35217212 0.36564846 3 15 Zn 0.98108945 0.82769044 0.36880473 3 16 Zn 0.31767862 0.30528569 0.36148157 3 17 Zn 0.31778618 0.83899119 0.36928342 3 18 Zn 0.48460450 0.07779443 0.37092995 3 19 Zn 0.50284555 0.61462110 0.36080315 3 20 Zn 0.15079195 0.07786277 0.37122239 3 21 Zn 0.13343973 0.61408064 0.36098807 3 22 Zn 0.81762836 0.05836223 0.36094502 3 23 Zn 0.81743218 0.58630805 0.36890635 3 24 Zn 0.64859869 0.33204181 0.32547019 2 25 O 0.65178186 0.82770082 0.32366300 2 26 O 0.98684091 0.33238492 0.32555189 2 27 O 0.98372339 0.82826323 0.32383235 2 28 O 0.31768681 0.33007697 0.32139485 2 29 O 0.31767836 0.83051319 0.32553575 2 30 O 0.48532431 0.08519527 0.32573624 2 31 O 0.48241341 0.58192138 0.32109980 2 32 O 0.15043849 0.08498596 0.32588074 2 33 O 0.15350288 0.58166118 0.32124667 2 34 O 0.81746844 0.08534056 0.32125546 2 35 O 0.81706627 0.57691304 0.32490485 2 36 O 0.81770132 0.41318213 0.30964066 3 37 Zn 0.81774221 0.91125001 0.30922640 3 38 Zn 0.14998718 0.41353196 0.30850624 3 39 Zn 0.15042694 0.91472940 0.31100749 3 40 Zn 0.48541319 0.41356641 0.30855003 3 41 Zn 0.48505317 0.91464887 0.31104311 3 42 Zn 0.64531846 0.16468608 0.30843416 3 43 Zn 0.65546127 0.66384572 0.30760347 3 44 Zn 0.31769688 0.15804615 0.30831872 3 45 Zn 0.31771236 0.67260495 0.30742754 3 46 Zn 0.99043652 0.16477871 0.30885120 3 47 Zn 0.97979922 0.66377664 0.30815182 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 0.31780183 0.50371299 0.39186394 1 133 Al 0.81777725 0.24588348 0.39301836 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.6595 D Electric field for dipole correction = -0.000000 0.000000 0.001288 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.6455 -118089.7421 -118089.7421 0.0202 -4.1275 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: 2 -118089.6538 -118089.6368 -118089.6368 0.0088 -4.1845 Dipole moment in unit cell = 0.0000 -0.0000 -4.6496 D Electric field for dipole correction = -0.000000 0.000000 0.001285 Ry/Bohr/e siesta: 3 -118089.6433 -118089.6885 -118089.6885 0.0095 -4.1569 Dipole moment in unit cell = 0.0000 -0.0000 -4.7016 D Electric field for dipole correction = -0.000000 0.000000 0.001300 Ry/Bohr/e siesta: 4 -118089.6421 -118089.6566 -118089.6566 0.0032 -4.1441 Dipole moment in unit cell = 0.0000 -0.0000 -4.7063 D Electric field for dipole correction = -0.000000 0.000000 0.001301 Ry/Bohr/e siesta: 5 -118089.6421 -118089.6503 -118089.6503 0.0020 -4.1438 Dipole moment in unit cell = 0.0000 -0.0000 -4.6736 D Electric field for dipole correction = -0.000000 0.000000 0.001292 Ry/Bohr/e siesta: 6 -118089.6420 -118089.6419 -118089.6419 0.0006 -4.1428 Dipole moment in unit cell = 0.0000 -0.0000 -4.6712 D Electric field for dipole correction = -0.000000 0.000000 0.001291 Ry/Bohr/e siesta: 7 -118089.6421 -118089.6419 -118089.6419 0.0006 -4.1432 Dipole moment in unit cell = 0.0000 -0.0000 -4.6663 D Electric field for dipole correction = -0.000000 0.000000 0.001290 Ry/Bohr/e siesta: 8 -118089.6421 -118089.6418 -118089.6418 0.0004 -4.1442 Dipole moment in unit cell = 0.0000 -0.0000 -4.6758 D Electric field for dipole correction = -0.000000 0.000000 0.001292 Ry/Bohr/e siesta: E_KS(eV) = -118089.6418 siesta: Atomic forces (eV/Ang): 1 -0.064456 0.148030 0.082463 2 -0.007131 -0.084319 -0.027617 3 -0.059206 0.046658 0.133961 4 -0.105351 -0.125854 0.061723 5 0.147029 0.077015 0.161812 6 0.155209 -0.098867 0.066646 7 0.008739 0.043331 0.082343 8 0.022384 -0.237626 0.069076 9 -0.197258 0.022608 0.027411 10 -0.020037 -0.099469 0.003768 11 -0.005756 -0.013934 -0.157915 12 0.012476 0.419517 0.031565 13 0.083055 -0.100739 -0.104595 14 0.053138 0.370581 0.156547 15 -0.065273 0.046165 -0.085390 16 -0.049732 0.359419 0.203757 17 0.016048 -0.211315 0.067896 18 0.007761 0.160806 0.205377 19 -0.205506 0.115928 -0.004361 20 0.065014 -0.086356 -0.277321 21 0.213434 0.119040 0.032245 22 -0.126732 -0.001259 -0.275562 23 -0.006026 0.282384 0.048136 24 0.016232 0.133259 0.123199 25 0.049358 0.053945 -0.223184 26 0.003702 -0.051087 0.129059 27 -0.042934 0.075833 -0.209891 28 -0.008845 -0.075615 0.106200 29 -0.003945 -0.111002 0.241246 30 0.003231 -0.152846 -0.015581 31 -0.012562 -0.030689 0.013742 32 0.115231 0.097164 0.202838 33 0.022934 -0.027867 0.017873 34 -0.136116 0.096486 0.200308 35 0.021021 0.051462 -0.128733 36 0.025858 0.105326 0.124702 37 -0.008884 -0.167370 -0.121199 38 0.000973 -0.035975 -0.000631 39 0.091438 -0.074571 -0.062599 40 0.029015 -0.012605 0.080302 41 -0.083925 -0.085607 -0.055174 42 -0.035813 -0.015309 0.075643 43 -0.105650 -0.111911 0.018963 44 0.099172 0.053037 0.088787 45 -0.004208 -0.082611 0.108170 46 -0.005512 -0.108235 -0.073297 47 0.088127 -0.110483 -0.031607 48 -0.082080 0.069291 0.013980 49 -0.005114 -0.076430 0.739250 50 -0.005997 0.001284 0.239467 51 -0.059371 -0.030556 0.180345 52 0.030653 0.046902 0.771663 53 0.064543 -0.032028 0.183824 54 -0.022919 0.038167 0.769809 55 -0.045417 0.169230 0.656364 56 0.064473 -0.116480 0.287145 57 0.039670 0.164515 0.662863 58 -0.076810 -0.133389 0.357788 59 0.002370 0.013952 0.576056 60 0.004750 -0.025987 0.159929 61 0.003523 -0.083065 0.014261 62 0.014779 0.084926 -0.168718 63 -0.013266 -0.136390 -0.087593 64 -0.005692 0.078357 -0.100463 65 0.017879 -0.132897 -0.074747 66 -0.002421 0.089456 -0.080143 67 -0.002926 -0.097687 -0.215631 68 -0.003661 0.138940 -0.140597 69 0.011922 -0.100084 -0.299972 70 0.046104 0.086539 -0.085451 71 -0.005399 -0.082077 -0.311923 72 -0.039716 0.114944 -0.102409 73 -0.001138 0.035511 0.034961 74 -0.004051 -0.024101 0.055997 75 0.008547 0.038908 0.016319 76 0.003788 -0.016195 0.068072 77 -0.002911 0.037616 0.008057 78 0.005174 -0.019818 0.053840 79 0.001278 0.016663 0.116954 80 0.001505 -0.020665 0.023962 81 -0.004114 0.016942 0.103538 82 -0.003710 -0.017095 0.036114 83 0.005480 0.014944 0.112773 84 0.003824 -0.022190 0.048114 85 0.007953 0.008340 0.048971 86 0.001515 0.065525 0.051141 87 -0.003562 0.006655 0.056935 88 -0.005573 0.070970 0.051158 89 -0.006529 0.006077 0.051900 90 0.001070 0.064058 0.051500 91 -0.001734 -0.005748 -0.153270 92 0.003975 -0.027844 -0.117197 93 0.001936 -0.006821 -0.160978 94 0.002874 -0.034302 -0.124865 95 -0.001138 -0.009507 -0.162243 96 -0.007381 -0.023289 -0.115125 97 0.000614 0.031533 0.169035 98 0.001483 0.011815 0.168106 99 -0.001703 0.031095 0.170597 100 -0.000194 0.013672 0.169719 101 0.001628 0.030024 0.170980 102 0.000344 0.013245 0.171036 103 0.001803 -0.021606 0.036997 104 0.001741 -0.017157 0.022087 105 -0.001065 -0.021593 0.037376 106 0.000513 -0.017014 0.016712 107 -0.000377 -0.020681 0.037700 108 -0.001001 -0.016362 0.019490 109 -0.000810 -0.174534 -0.171698 110 -0.000662 -0.159864 -0.176541 111 0.000453 -0.173778 -0.171713 112 0.000272 -0.159439 -0.175737 113 -0.000717 -0.171618 -0.174130 114 -0.000533 -0.161066 -0.176155 115 -0.000492 0.062763 -0.208993 116 0.000245 0.073597 -0.202741 117 0.000031 0.062454 -0.208123 118 -0.001802 0.071936 -0.204113 119 0.000155 0.059597 -0.209830 120 -0.000315 0.073426 -0.201408 121 0.000077 0.068912 -0.342109 122 0.000071 0.064093 -0.340092 123 -0.000040 0.069488 -0.336669 124 0.000193 0.065394 -0.336488 125 -0.000119 0.068300 -0.350110 126 -0.000051 0.062779 -0.351524 127 0.000021 -0.029599 -0.203993 128 0.000041 -0.030269 -0.206580 129 0.000031 -0.030470 -0.208995 130 -0.000052 -0.030640 -0.208712 131 -0.000037 -0.028498 -0.195695 132 -0.000054 -0.028671 -0.194977 133 0.204726 -0.386698 -0.085147 134 -0.069890 -0.304054 -0.012744 ---------------------------------------- Tot 0.061204 -0.280950 0.747637 ---------------------------------------- Max 0.771663 Res 0.143157 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.419517 constrained Stress-tensor-Voigt (kbar): -19.39 -17.87 -7.96 0.01 -0.21 -0.04 (Free)E + p*V (eV/cell) -118039.7596 Target enthalpy (eV/cell) -118089.6418 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 2.002 0.464 0.037 0.196 0.240 0.210 0.109 0.070 0.107 0.137 0.107 0.064 0.113 0.147 134 2.093 0.516 0.035 0.208 0.248 0.196 0.118 0.073 0.121 0.150 0.107 0.066 0.112 0.142 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.770 1.795 -0.016 1.762 1.746 1.736 -0.097 -0.084 -0.098 0.006 0.004 0.004 0.005 0.006 2 6.792 1.842 -0.030 1.650 1.922 1.684 -0.076 -0.148 -0.079 0.006 0.006 0.004 0.006 0.006 3 6.750 1.817 -0.019 1.727 1.744 1.723 -0.094 -0.081 -0.095 0.006 0.004 0.003 0.006 0.008 4 6.771 1.871 -0.038 1.701 1.828 1.661 -0.086 -0.130 -0.069 0.007 0.007 0.006 0.007 0.005 5 6.748 1.817 -0.019 1.727 1.744 1.721 -0.094 -0.081 -0.094 0.006 0.004 0.003 0.006 0.008 6 6.771 1.873 -0.039 1.702 1.824 1.662 -0.086 -0.129 -0.069 0.007 0.007 0.007 0.007 0.005 7 6.757 1.823 -0.023 1.758 1.753 1.702 -0.107 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.778 1.862 -0.036 1.643 1.854 1.714 -0.070 -0.134 -0.086 0.005 0.006 0.006 0.007 0.007 9 6.775 1.797 -0.017 1.764 1.746 1.741 -0.098 -0.084 -0.100 0.006 0.004 0.004 0.005 0.006 10 6.792 1.841 -0.030 1.650 1.924 1.684 -0.076 -0.148 -0.080 0.006 0.006 0.004 0.006 0.006 11 6.770 1.863 -0.035 1.685 1.859 1.661 -0.075 -0.135 -0.082 0.005 0.006 0.005 0.007 0.006 12 6.792 1.829 -0.029 1.778 1.740 1.738 -0.116 -0.084 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.806 1.857 -0.042 1.790 1.707 1.768 -0.108 -0.094 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.794 1.858 -0.040 1.736 1.769 1.743 -0.098 -0.109 -0.097 0.006 0.007 0.006 0.007 0.006 27 6.807 1.857 -0.042 1.789 1.707 1.769 -0.108 -0.094 -0.105 0.007 0.007 0.006 0.007 0.006 28 6.794 1.858 -0.040 1.735 1.769 1.743 -0.098 -0.109 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.823 1.859 -0.045 1.794 1.731 1.764 -0.112 -0.099 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.799 1.860 -0.041 1.746 1.747 1.762 -0.099 -0.106 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.783 1.860 -0.039 1.756 1.736 1.738 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.818 1.859 -0.045 1.768 1.732 1.784 -0.105 -0.099 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.783 1.861 -0.039 1.755 1.736 1.736 -0.100 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.818 1.859 -0.044 1.768 1.733 1.783 -0.105 -0.099 -0.109 0.007 0.007 0.006 0.008 0.007 35 6.822 1.862 -0.046 1.784 1.734 1.769 -0.111 -0.099 -0.105 0.007 0.008 0.006 0.008 0.007 36 6.787 1.857 -0.039 1.749 1.731 1.759 -0.097 -0.103 -0.102 0.006 0.007 0.006 0.007 0.006 49 6.820 1.854 -0.042 1.772 1.745 1.768 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.007 0.007 50 6.826 1.855 -0.043 1.768 1.759 1.768 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.043 1.778 1.754 1.772 -0.108 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.811 1.855 -0.041 1.758 1.755 1.759 -0.102 -0.105 -0.102 0.006 0.007 0.006 0.007 0.006 53 6.833 1.854 -0.043 1.778 1.755 1.772 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.811 1.855 -0.041 1.757 1.755 1.759 -0.102 -0.105 -0.102 0.006 0.007 0.006 0.007 0.006 55 6.820 1.855 -0.042 1.764 1.753 1.769 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.827 1.856 -0.044 1.771 1.759 1.767 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.763 1.753 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.768 1.758 1.765 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.820 1.856 -0.043 1.765 1.756 1.766 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.772 1.760 1.771 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 11.138 0.309 0.264 1.972 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.214 0.231 0.210 14 11.208 0.347 0.238 1.972 1.979 1.975 1.980 1.975 0.005 0.004 0.007 0.004 0.006 0.233 0.236 0.245 15 11.139 0.311 0.263 1.973 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.214 0.231 0.210 16 11.206 0.348 0.237 1.972 1.979 1.975 1.980 1.975 0.005 0.004 0.007 0.004 0.006 0.233 0.236 0.244 17 11.180 0.307 0.303 1.982 1.968 1.967 1.981 1.968 0.005 0.008 0.009 0.006 0.002 0.227 0.237 0.208 18 11.195 0.367 0.229 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.196 0.236 0.257 19 11.198 0.393 0.209 1.975 1.982 1.975 1.984 1.969 0.007 0.006 0.008 0.004 0.007 0.237 0.231 0.212 20 11.178 0.298 0.316 1.975 1.977 1.968 1.968 1.973 0.004 0.006 0.009 0.008 0.005 0.205 0.234 0.231 21 11.198 0.395 0.208 1.975 1.982 1.975 1.984 1.969 0.008 0.005 0.008 0.004 0.007 0.237 0.230 0.212 22 11.178 0.296 0.316 1.975 1.977 1.969 1.969 1.973 0.004 0.006 0.009 0.008 0.005 0.205 0.234 0.232 23 11.172 0.323 0.299 1.982 1.963 1.967 1.981 1.967 0.007 0.008 0.009 0.007 0.004 0.226 0.232 0.197 24 11.213 0.378 0.229 1.971 1.982 1.976 1.978 1.975 0.006 0.004 0.008 0.006 0.006 0.202 0.236 0.256 37 11.203 0.391 0.206 1.978 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.232 0.230 0.228 38 11.198 0.366 0.222 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.227 0.233 0.237 39 11.170 0.334 0.235 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.231 0.228 40 11.225 0.426 0.189 1.976 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.234 41 11.170 0.335 0.235 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.231 0.228 42 11.226 0.427 0.189 1.976 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.234 43 11.198 0.385 0.210 1.977 1.979 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.228 0.236 44 11.207 0.372 0.220 1.978 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.237 0.234 0.229 45 11.213 0.385 0.214 1.978 1.979 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.232 0.240 46 11.177 0.344 0.232 1.977 1.978 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.233 0.229 0.227 47 11.199 0.386 0.210 1.977 1.979 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.228 0.237 48 11.211 0.379 0.217 1.978 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.237 0.234 0.230 61 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.227 0.230 62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.229 0.234 0.233 63 11.175 0.331 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 64 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 0.232 65 11.176 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 66 11.163 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.232 67 11.166 0.334 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.227 68 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.228 70 11.175 0.345 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.230 71 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 0.231 0.232 0.228 72 11.174 0.344 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 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 0.212 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 cgvc: Finished line minimization 10. Mean atomic displacement = 0.0299 * Maximum dynamic memory allocated = 340 MB siesta: ============================== Begin CG move = 30 ============================== outcoor: Atomic coordinates (fractional): 0.46289798 0.42680270 0.38104300 2 1 O 0.48951669 0.91055086 0.37958173 2 2 O 0.96930047 0.18034858 0.38179275 2 3 O 0.98207326 0.65872257 0.38270815 2 4 O 0.66630780 0.18018070 0.38181460 2 5 O 0.65320044 0.65876412 0.38289798 2 6 O 0.81761750 0.39550252 0.38370307 2 7 O 0.81758052 0.91487492 0.38082991 2 8 O 0.17253940 0.42661971 0.38113426 2 9 O 0.14624965 0.91054184 0.37975109 2 10 O 0.31789946 0.16254654 0.38295219 2 11 O 0.31800626 0.65246293 0.38051656 2 12 O 0.62515711 0.35112408 0.36523104 3 13 Zn 0.65519092 0.82772178 0.36937307 3 14 Zn 1.00967576 0.35319856 0.36530704 3 15 Zn 0.98043633 0.82775655 0.36956497 3 16 Zn 0.31767907 0.30290960 0.36186066 3 17 Zn 0.31786078 0.83970827 0.36992625 3 18 Zn 0.48499579 0.07865241 0.37145222 3 19 Zn 0.50526093 0.61646022 0.36043264 3 20 Zn 0.15038856 0.07877295 0.37185203 3 21 Zn 0.13104303 0.61619103 0.36068594 3 22 Zn 0.81762707 0.05622856 0.36077126 3 23 Zn 0.81743454 0.58477843 0.36954214 3 24 Zn 0.64903585 0.33300848 0.32482420 2 25 O 0.65191576 0.82741232 0.32420168 2 26 O 0.98647462 0.33365939 0.32495616 2 27 O 0.98353246 0.82787780 0.32437038 2 28 O 0.31762990 0.32926062 0.32164266 2 29 O 0.31765754 0.83056692 0.32566014 2 30 O 0.48520980 0.08507176 0.32612697 2 31 O 0.48304597 0.58325791 0.32119060 2 32 O 0.15082664 0.08476650 0.32632612 2 33 O 0.15276491 0.58293143 0.32133407 2 34 O 0.81743953 0.08484951 0.32105165 2 35 O 0.81718662 0.57736259 0.32531146 2 36 O 0.81763812 0.41362528 0.30936794 3 37 Zn 0.81776178 0.91029976 0.30924744 3 38 Zn 0.15129744 0.41389028 0.30852199 3 39 Zn 0.15034629 0.91493270 0.31151058 3 40 Zn 0.48415876 0.41389709 0.30858707 3 41 Zn 0.48512197 0.91483107 0.31153967 3 42 Zn 0.64325648 0.16362238 0.30857650 3 43 Zn 0.65695378 0.66425801 0.30780167 3 44 Zn 0.31775590 0.15659871 0.30866344 3 45 Zn 0.31767955 0.67156874 0.30749066 3 46 Zn 0.99248517 0.16383416 0.30899644 3 47 Zn 0.97841178 0.66430601 0.30814847 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 0.31880098 0.50311809 0.39099146 1 133 Al 0.81755992 0.24387135 0.39295520 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.8183 D Electric field for dipole correction = -0.000000 0.000000 0.001332 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.7234 -118089.3871 -118089.3871 0.0634 -4.2020 Dipole moment in unit cell = 0.0000 -0.0000 -4.4345 D Electric field for dipole correction = -0.000000 0.000000 0.001226 Ry/Bohr/e siesta: 2 -118089.8200 -118089.6506 -118089.6506 0.0321 -4.1071 Dipole moment in unit cell = 0.0000 -0.0000 -4.6274 D Electric field for dipole correction = -0.000000 0.000000 0.001279 Ry/Bohr/e siesta: 3 -118089.7103 -118089.5418 -118089.5418 0.0164 -4.1559 Dipole moment in unit cell = 0.0000 -0.0000 -4.6869 D Electric field for dipole correction = -0.000000 0.000000 0.001295 Ry/Bohr/e siesta: 4 -118089.7008 -118089.5995 -118089.5995 0.0098 -4.1514 Dipole moment in unit cell = 0.0000 -0.0000 -4.7390 D Electric field for dipole correction = -0.000000 0.000000 0.001310 Ry/Bohr/e siesta: 5 -118089.6999 -118089.6517 -118089.6517 0.0050 -4.1477 Dipole moment in unit cell = 0.0000 -0.0000 -4.6112 D Electric field for dipole correction = -0.000000 0.000000 0.001275 Ry/Bohr/e siesta: 6 -118089.6979 -118089.6832 -118089.6832 0.0020 -4.1803 Dipole moment in unit cell = 0.0000 -0.0000 -4.6168 D Electric field for dipole correction = -0.000000 0.000000 0.001276 Ry/Bohr/e siesta: 7 -118089.6978 -118089.6844 -118089.6844 0.0023 -4.1811 Dipole moment in unit cell = 0.0000 -0.0000 -4.7313 D Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e siesta: 8 -118089.6965 -118089.6896 -118089.6896 0.0008 -4.1692 Dipole moment in unit cell = 0.0000 -0.0000 -4.7250 D Electric field for dipole correction = -0.000000 0.000000 0.001306 Ry/Bohr/e siesta: 9 -118089.6965 -118089.6901 -118089.6901 0.0007 -4.1697 Dipole moment in unit cell = 0.0000 -0.0000 -4.7021 D Electric field for dipole correction = -0.000000 0.000000 0.001300 Ry/Bohr/e siesta: 10 -118089.6968 -118089.6939 -118089.6939 0.0003 -4.1709 Dipole moment in unit cell = 0.0000 -0.0000 -4.7037 D Electric field for dipole correction = -0.000000 0.000000 0.001300 Ry/Bohr/e siesta: E_KS(eV) = -118089.6952 siesta: Atomic forces (eV/Ang): 1 0.131831 -0.122863 -0.065093 2 0.000595 0.329985 0.006563 3 0.302953 -0.142171 -0.006288 4 0.001959 0.141441 -0.023175 5 -0.385003 -0.186901 -0.020492 6 -0.071359 0.157219 -0.087591 7 -0.021954 -0.025283 0.046445 8 0.011827 0.069734 0.057162 9 0.207047 0.064364 0.046225 10 0.010942 0.294136 0.019314 11 0.029164 0.023642 -0.050641 12 0.017934 -0.342850 0.094348 13 0.225754 -0.090479 -0.066904 14 0.024128 -0.016919 0.231299 15 -0.302310 0.052104 -0.047437 16 -0.009727 0.022289 0.182494 17 -0.031083 -0.170468 -0.200949 18 -0.039685 -0.010330 -0.063173 19 -0.106094 -0.330687 0.042399 20 -0.119552 -0.173135 -0.090279 21 0.075136 -0.343061 -0.081816 22 0.089273 -0.183022 -0.084969 23 0.016040 0.125252 0.014257 24 0.025846 0.047852 0.054788 25 -0.047218 -0.047697 -0.014743 26 0.010003 0.010486 0.075172 27 0.022963 -0.042803 -0.031787 28 -0.010525 -0.009815 0.049347 29 0.016158 -0.128574 0.312089 30 0.008936 -0.185623 0.009952 31 -0.061202 -0.050982 0.097837 32 0.096212 -0.063795 0.020582 33 0.041001 -0.027556 0.064225 34 -0.120498 -0.035666 0.035725 35 0.029798 0.062338 -0.019541 36 0.023838 0.000504 0.088291 37 0.011216 -0.084396 -0.017765 38 -0.000769 0.044830 -0.015080 39 -0.079663 -0.031825 -0.050135 40 0.017765 -0.112605 -0.121488 41 0.061484 -0.034906 -0.070212 42 -0.034278 -0.118900 -0.142214 43 0.044938 0.025577 -0.069861 44 0.178516 0.042072 -0.031859 45 -0.020054 -0.141232 -0.004006 46 -0.009819 0.192503 -0.095415 47 -0.048120 0.011423 -0.134752 48 -0.178514 0.032129 0.001525 49 -0.004955 -0.042451 0.632710 50 -0.005076 -0.029405 0.285958 51 -0.033010 -0.014219 0.198515 52 0.009037 0.053964 0.868588 53 0.037744 -0.017089 0.215880 54 -0.002559 0.048057 0.868143 55 -0.065837 0.152640 0.702380 56 0.083918 -0.113198 0.376827 57 0.060816 0.149018 0.709366 58 -0.093069 -0.127407 0.386355 59 0.003073 -0.000107 0.714307 60 0.002813 -0.047248 0.186613 61 0.003628 -0.064598 0.038011 62 0.004704 0.081022 -0.185439 63 -0.011827 -0.147772 -0.093296 64 -0.003408 0.088603 -0.097127 65 0.017093 -0.144950 -0.079421 66 0.006322 0.093753 -0.082977 67 -0.002462 -0.109889 -0.221818 68 -0.003334 0.150762 -0.103558 69 0.012327 -0.113467 -0.280328 70 0.071080 0.103588 -0.092655 71 -0.006109 -0.095753 -0.292495 72 -0.065012 0.120321 -0.104174 73 -0.000865 0.034429 0.036422 74 -0.002598 -0.024321 0.056993 75 0.008222 0.040835 0.008712 76 0.005503 -0.017108 0.068459 77 -0.002777 0.039493 0.000495 78 0.001970 -0.019941 0.056736 79 0.001067 0.017484 0.117927 80 0.001273 -0.023678 0.018906 81 -0.004238 0.018915 0.106499 82 -0.006369 -0.019669 0.036317 83 0.005834 0.016745 0.115535 84 0.006736 -0.023305 0.046243 85 0.010669 0.005540 0.050648 86 0.001017 0.066951 0.048684 87 -0.003431 0.002983 0.058549 88 -0.004740 0.074104 0.051950 89 -0.009382 0.003356 0.053750 90 0.000741 0.065793 0.051547 91 -0.001166 -0.006529 -0.154355 92 0.006041 -0.025921 -0.114112 93 0.001758 -0.006478 -0.162078 94 0.002157 -0.034676 -0.125651 95 -0.001528 -0.009516 -0.163048 96 -0.008730 -0.021644 -0.111894 97 0.000576 0.032376 0.167660 98 0.001318 0.010915 0.168228 99 -0.002281 0.031798 0.170467 100 -0.000185 0.013262 0.170147 101 0.002262 0.030718 0.170811 102 0.000526 0.012738 0.171146 103 0.001856 -0.021608 0.037806 104 0.001854 -0.017187 0.022052 105 -0.000968 -0.021517 0.037908 106 0.000803 -0.017388 0.015730 107 -0.000518 -0.020495 0.038542 108 -0.001430 -0.016740 0.018735 109 -0.001261 -0.174782 -0.171098 110 -0.000669 -0.159474 -0.176792 111 0.000953 -0.173952 -0.171122 112 0.000416 -0.158994 -0.176154 113 -0.000765 -0.171631 -0.174165 114 -0.000669 -0.160598 -0.176396 115 -0.000404 0.062062 -0.209354 116 0.000514 0.074046 -0.202790 117 -0.000160 0.061776 -0.208443 118 -0.002155 0.072325 -0.203993 119 0.000261 0.058571 -0.209858 120 -0.000226 0.074016 -0.201113 121 0.000195 0.069277 -0.341727 122 0.000071 0.063934 -0.339620 123 -0.000011 0.069786 -0.336200 124 0.000220 0.065330 -0.335933 125 -0.000276 0.068679 -0.349711 126 -0.000096 0.062610 -0.351019 127 0.000053 -0.029651 -0.204602 128 0.000029 -0.030379 -0.207172 129 0.000031 -0.030517 -0.209607 130 -0.000048 -0.030720 -0.209294 131 -0.000070 -0.028542 -0.196303 132 -0.000046 -0.028776 -0.195570 133 -0.284173 0.434328 -0.151766 134 0.111341 0.248524 0.114651 ---------------------------------------- Tot -0.114242 -1.052528 0.140052 ---------------------------------------- Max 0.868588 Res 0.148403 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.434328 constrained Stress-tensor-Voigt (kbar): -20.07 -17.05 -7.28 0.07 -0.57 0.00 (Free)E + p*V (eV/cell) -118040.7202 Target enthalpy (eV/cell) -118089.6952 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 2.023 0.471 0.036 0.195 0.244 0.207 0.116 0.070 0.107 0.139 0.110 0.061 0.117 0.151 134 2.065 0.495 0.037 0.208 0.247 0.197 0.117 0.073 0.114 0.149 0.107 0.065 0.114 0.143 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.775 1.796 -0.017 1.760 1.749 1.739 -0.096 -0.084 -0.099 0.006 0.004 0.004 0.005 0.006 2 6.791 1.841 -0.030 1.653 1.923 1.681 -0.078 -0.148 -0.078 0.006 0.006 0.004 0.006 0.006 3 6.759 1.816 -0.020 1.734 1.744 1.734 -0.096 -0.081 -0.099 0.006 0.004 0.003 0.006 0.008 4 6.767 1.873 -0.038 1.704 1.818 1.662 -0.087 -0.128 -0.068 0.007 0.007 0.007 0.007 0.005 5 6.763 1.817 -0.021 1.734 1.745 1.738 -0.096 -0.082 -0.100 0.006 0.004 0.003 0.006 0.008 6 6.765 1.875 -0.039 1.704 1.812 1.663 -0.087 -0.127 -0.069 0.007 0.007 0.007 0.007 0.005 7 6.757 1.822 -0.023 1.756 1.753 1.704 -0.107 -0.086 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.781 1.864 -0.037 1.648 1.852 1.713 -0.071 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.768 1.794 -0.015 1.759 1.750 1.730 -0.096 -0.084 -0.096 0.006 0.004 0.004 0.005 0.006 10 6.792 1.841 -0.030 1.652 1.924 1.680 -0.078 -0.148 -0.078 0.006 0.006 0.004 0.006 0.006 11 6.774 1.863 -0.036 1.689 1.859 1.661 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.773 1.823 -0.025 1.748 1.744 1.735 -0.106 -0.084 -0.093 0.009 0.008 0.004 0.004 0.007 25 6.806 1.858 -0.042 1.789 1.708 1.766 -0.108 -0.094 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.791 1.859 -0.040 1.736 1.764 1.742 -0.098 -0.108 -0.097 0.006 0.007 0.006 0.007 0.006 27 6.806 1.858 -0.042 1.788 1.709 1.767 -0.108 -0.094 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.790 1.859 -0.040 1.735 1.764 1.742 -0.098 -0.108 -0.096 0.006 0.007 0.006 0.007 0.006 29 6.820 1.858 -0.044 1.790 1.730 1.765 -0.111 -0.098 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.796 1.860 -0.041 1.745 1.750 1.756 -0.099 -0.106 -0.100 0.006 0.007 0.006 0.008 0.006 31 6.787 1.861 -0.040 1.759 1.736 1.738 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.821 1.859 -0.045 1.771 1.733 1.784 -0.107 -0.099 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.785 1.861 -0.040 1.757 1.737 1.736 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.820 1.859 -0.045 1.771 1.733 1.783 -0.106 -0.099 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.817 1.862 -0.046 1.784 1.730 1.766 -0.110 -0.097 -0.105 0.007 0.007 0.006 0.007 0.007 36 6.785 1.857 -0.038 1.749 1.728 1.758 -0.097 -0.102 -0.101 0.006 0.007 0.006 0.007 0.006 49 6.822 1.854 -0.042 1.773 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.825 1.855 -0.043 1.769 1.757 1.768 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.043 1.779 1.754 1.773 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.755 1.754 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.833 1.854 -0.043 1.778 1.754 1.773 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.807 1.855 -0.040 1.755 1.754 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.819 1.855 -0.042 1.763 1.753 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.770 1.758 1.766 -0.106 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.041 1.762 1.752 1.767 -0.103 -0.106 -0.104 0.007 0.007 0.006 0.008 0.007 58 6.823 1.856 -0.043 1.768 1.757 1.765 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.817 1.856 -0.042 1.764 1.754 1.764 -0.103 -0.106 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.772 1.760 1.771 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.765 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 11.141 0.316 0.260 1.972 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.213 0.231 0.211 14 11.209 0.347 0.239 1.972 1.979 1.975 1.980 1.975 0.005 0.004 0.007 0.005 0.006 0.234 0.236 0.245 15 11.141 0.316 0.260 1.973 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.213 0.231 0.212 16 11.207 0.348 0.238 1.972 1.980 1.975 1.980 1.975 0.005 0.004 0.007 0.005 0.006 0.233 0.236 0.244 17 11.183 0.308 0.304 1.982 1.967 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.002 0.226 0.238 0.209 18 11.192 0.365 0.230 1.970 1.985 1.974 1.979 1.970 0.006 0.003 0.008 0.007 0.007 0.198 0.236 0.255 19 11.199 0.396 0.207 1.975 1.982 1.975 1.984 1.970 0.007 0.005 0.008 0.004 0.007 0.237 0.229 0.212 20 11.180 0.298 0.320 1.976 1.977 1.967 1.967 1.974 0.004 0.006 0.009 0.008 0.005 0.204 0.233 0.233 21 11.198 0.397 0.206 1.975 1.983 1.975 1.984 1.970 0.008 0.005 0.008 0.004 0.007 0.237 0.229 0.212 22 11.179 0.295 0.320 1.976 1.977 1.968 1.967 1.973 0.004 0.006 0.009 0.008 0.005 0.204 0.233 0.233 23 11.176 0.331 0.295 1.982 1.963 1.967 1.981 1.968 0.007 0.008 0.009 0.007 0.004 0.226 0.232 0.196 24 11.214 0.374 0.233 1.971 1.982 1.976 1.977 1.975 0.006 0.004 0.008 0.006 0.006 0.203 0.236 0.257 37 11.196 0.383 0.209 1.978 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.231 0.230 0.228 38 11.204 0.369 0.222 1.977 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.234 0.237 39 11.171 0.336 0.234 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.231 0.228 40 11.229 0.432 0.186 1.976 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.226 0.235 41 11.171 0.337 0.234 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.228 42 11.230 0.433 0.186 1.976 1.980 1.977 1.980 1.977 0.006 0.005 0.007 0.005 0.006 0.232 0.226 0.235 43 11.197 0.386 0.210 1.977 1.979 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 44 11.210 0.372 0.222 1.978 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.237 0.235 0.230 45 11.214 0.386 0.215 1.978 1.979 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.226 0.233 0.239 46 11.176 0.343 0.232 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.232 0.229 0.226 47 11.200 0.391 0.207 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.212 0.377 0.219 1.978 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.238 0.235 0.230 61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.229 0.234 0.233 63 11.177 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.233 0.231 64 11.162 0.319 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.228 0.232 65 11.178 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.233 0.231 66 11.163 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.232 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 68 11.180 0.350 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.231 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 0.232 0.227 70 11.176 0.346 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.231 71 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.227 72 11.176 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 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 0.212 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 342 MB siesta: ============================== Begin CG move = 31 ============================== outcoor: Atomic coordinates (fractional): 0.46275494 0.42661192 0.38111508 2 1 O 0.48938636 0.91082889 0.37948299 2 2 O 0.96963408 0.18038201 0.38180775 2 3 O 0.98219650 0.65933056 0.38253223 2 4 O 0.66586520 0.18018848 0.38182001 2 5 O 0.65300752 0.65935336 0.38271266 2 6 O 0.81761640 0.39583284 0.38369244 2 7 O 0.81755944 0.91516741 0.38068438 2 8 O 0.17295369 0.42653682 0.38121062 2 9 O 0.14640490 0.91082739 0.37963574 2 10 O 0.31790319 0.16287914 0.38283689 2 11 O 0.31797387 0.65172705 0.38058895 2 12 O 0.62514274 0.35113065 0.36532404 3 13 Zn 0.65500828 0.82764975 0.36919373 3 14 Zn 1.00974087 0.35293730 0.36539395 3 15 Zn 0.98060257 0.82773972 0.36937147 3 16 Zn 0.31767896 0.30351439 0.36176417 3 17 Zn 0.31784179 0.83952575 0.36976263 3 18 Zn 0.48489619 0.07843403 0.37131929 3 19 Zn 0.50464614 0.61599210 0.36052695 3 20 Zn 0.15049123 0.07854128 0.37169176 3 21 Zn 0.13165307 0.61565387 0.36076284 3 22 Zn 0.81762740 0.05677165 0.36081549 3 23 Zn 0.81743394 0.58516777 0.36938031 3 24 Zn 0.64892458 0.33276243 0.32498862 2 25 O 0.65188168 0.82748576 0.32406457 2 26 O 0.98656785 0.33333500 0.32510779 2 27 O 0.98358106 0.82797590 0.32423343 2 28 O 0.31764439 0.32946840 0.32157958 2 29 O 0.31766284 0.83055325 0.32562848 2 30 O 0.48523894 0.08510320 0.32602751 2 31 O 0.48288496 0.58291772 0.32116749 2 32 O 0.15072785 0.08482236 0.32621276 2 33 O 0.15295274 0.58260811 0.32131182 2 34 O 0.81744689 0.08497450 0.32110353 2 35 O 0.81715598 0.57724816 0.32520796 2 36 O 0.81765421 0.41351249 0.30943735 3 37 Zn 0.81775680 0.91054163 0.30924208 3 38 Zn 0.15096394 0.41379908 0.30851798 3 39 Zn 0.15036682 0.91488095 0.31138253 3 40 Zn 0.48447805 0.41381292 0.30857765 3 41 Zn 0.48510446 0.91478470 0.31141328 3 42 Zn 0.64378132 0.16389312 0.30854027 3 43 Zn 0.65657389 0.66415307 0.30775122 3 44 Zn 0.31774088 0.15696713 0.30857569 3 45 Zn 0.31768790 0.67183249 0.30747459 3 46 Zn 0.99196372 0.16407458 0.30895948 3 47 Zn 0.97876493 0.66417127 0.30814932 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 0.31854666 0.50326951 0.39121354 1 133 Al 0.81761524 0.24438350 0.39297127 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.6274 D Electric field for dipole correction = -0.000000 0.000000 0.001279 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.7046 -118089.7734 -118089.7734 0.0191 -4.1602 Dipole moment in unit cell = 0.0000 -0.0000 -4.9248 D Electric field for dipole correction = -0.000000 0.000000 0.001361 Ry/Bohr/e siesta: 2 -118089.7094 -118089.6974 -118089.6974 0.0104 -4.1607 Dipole moment in unit cell = 0.0000 -0.0000 -4.7733 D Electric field for dipole correction = -0.000000 0.000000 0.001319 Ry/Bohr/e siesta: 3 -118089.7026 -118089.7359 -118089.7359 0.0093 -4.1608 Dipole moment in unit cell = 0.0000 -0.0000 -4.6957 D Electric field for dipole correction = -0.000000 0.000000 0.001298 Ry/Bohr/e siesta: 4 -118089.7024 -118089.7129 -118089.7129 0.0031 -4.1700 Dipole moment in unit cell = 0.0000 -0.0000 -4.6817 D Electric field for dipole correction = -0.000000 0.000000 0.001294 Ry/Bohr/e siesta: 5 -118089.7026 -118089.7090 -118089.7090 0.0020 -4.1713 Dipole moment in unit cell = 0.0000 -0.0000 -4.7157 D Electric field for dipole correction = -0.000000 0.000000 0.001303 Ry/Bohr/e siesta: 6 -118089.7023 -118089.7026 -118089.7026 0.0006 -4.1615 Dipole moment in unit cell = 0.0000 -0.0000 -4.7133 D Electric field for dipole correction = -0.000000 0.000000 0.001303 Ry/Bohr/e siesta: 7 -118089.7023 -118089.7023 -118089.7023 0.0005 -4.1617 Dipole moment in unit cell = 0.0000 -0.0000 -4.6915 D Electric field for dipole correction = -0.000000 0.000000 0.001297 Ry/Bohr/e siesta: E_KS(eV) = -118089.7023 siesta: Atomic forces (eV/Ang): 1 0.078336 -0.051406 -0.027235 2 -0.002032 0.233288 -0.001262 3 0.210291 -0.093626 0.031510 4 -0.032015 0.082681 0.002370 5 -0.247101 -0.118123 0.029575 6 -0.004235 0.099750 -0.048868 7 -0.013321 -0.018596 0.055022 8 0.014828 -0.008214 0.053870 9 0.099183 0.054592 0.038864 10 0.003085 0.202526 0.018599 11 0.020164 0.012939 -0.082820 12 0.016577 -0.150151 0.080230 13 0.190451 -0.093350 -0.066658 14 0.035425 0.079792 0.268489 15 -0.240447 0.048045 -0.049480 16 -0.019136 0.108970 0.219885 17 -0.020765 -0.212026 -0.142743 18 -0.028612 0.031462 0.016655 19 -0.134689 -0.222324 0.052682 20 -0.057386 -0.152152 -0.138869 21 0.111283 -0.229360 -0.038408 22 0.010498 -0.129884 -0.124457 23 0.014398 0.193350 0.025125 24 0.019511 0.089806 0.088466 25 -0.014051 -0.025306 -0.059712 26 0.008725 -0.006290 0.090142 27 -0.000610 -0.015179 -0.065692 28 -0.011013 -0.027367 0.061973 29 0.010860 -0.124131 0.295128 30 0.007469 -0.178448 0.006501 31 -0.047837 -0.046035 0.078267 32 0.103088 -0.024217 0.069021 33 0.036259 -0.027857 0.051424 34 -0.126487 -0.004449 0.078826 35 0.027522 0.060545 -0.046407 36 0.024771 0.026384 0.099117 37 0.008334 -0.104345 -0.046985 38 0.004359 0.033368 -0.008663 39 -0.034193 -0.037484 -0.052915 40 0.024673 -0.084742 -0.054189 41 0.021729 -0.052213 -0.066649 42 -0.038159 -0.093576 -0.071057 43 -0.007807 -0.013624 -0.043212 44 0.156401 0.041279 -0.008423 45 -0.014602 -0.128810 0.023428 46 -0.011720 0.114791 -0.090596 47 0.002733 -0.032141 -0.112156 48 -0.157364 0.039490 0.000348 49 -0.004990 -0.051317 0.661161 50 -0.005313 -0.021535 0.274360 51 -0.039882 -0.018358 0.194326 52 0.014459 0.052068 0.846910 53 0.044769 -0.020917 0.208280 54 -0.007661 0.045464 0.846130 55 -0.060474 0.157225 0.691702 56 0.078858 -0.114197 0.354810 57 0.055276 0.153319 0.698462 58 -0.088898 -0.129093 0.379336 59 0.002928 0.003349 0.681628 60 0.003258 -0.041929 0.180077 61 0.003632 -0.069501 0.031688 62 0.007276 0.082150 -0.181604 63 -0.012259 -0.144978 -0.092395 64 -0.004032 0.086119 -0.098170 65 0.017340 -0.141985 -0.078744 66 0.004063 0.092788 -0.082420 67 -0.002601 -0.106822 -0.220463 68 -0.003395 0.147683 -0.113311 69 0.012350 -0.110035 -0.285536 70 0.064602 0.099152 -0.091364 71 -0.006051 -0.092299 -0.297523 72 -0.058471 0.118889 -0.104303 73 -0.000952 0.034796 0.036501 74 -0.002985 -0.024330 0.057035 75 0.008333 0.040361 0.010938 76 0.005120 -0.016857 0.068796 77 -0.002826 0.039013 0.002690 78 0.002715 -0.019888 0.056402 79 0.001108 0.017221 0.118087 80 0.001338 -0.022944 0.020692 81 -0.004275 0.018415 0.106292 82 -0.005630 -0.019010 0.036704 83 0.005781 0.016270 0.115364 84 0.005922 -0.023002 0.047140 85 0.009999 0.006199 0.050174 86 0.001136 0.066584 0.049285 87 -0.003465 0.003854 0.058148 88 -0.004947 0.073292 0.051706 89 -0.008677 0.003992 0.053231 90 0.000833 0.065347 0.051528 91 -0.001320 -0.006317 -0.154347 92 0.005534 -0.026368 -0.115134 93 0.001804 -0.006557 -0.162108 94 0.002332 -0.034556 -0.125700 95 -0.001420 -0.009494 -0.163109 96 -0.008403 -0.022025 -0.112954 97 0.000584 0.032254 0.168090 98 0.001359 0.011221 0.168316 99 -0.002129 0.031702 0.170589 100 -0.000184 0.013437 0.170161 101 0.002119 0.030628 0.170943 102 0.000475 0.012936 0.171215 103 0.001843 -0.021708 0.037663 104 0.001810 -0.017296 0.022124 105 -0.001000 -0.021640 0.037836 106 0.000708 -0.017417 0.016061 107 -0.000488 -0.020655 0.038412 108 -0.001326 -0.016775 0.018998 109 -0.001150 -0.174624 -0.171506 110 -0.000670 -0.159477 -0.176981 111 0.000833 -0.173814 -0.171525 112 0.000380 -0.159009 -0.176308 113 -0.000755 -0.171531 -0.174405 114 -0.000634 -0.160621 -0.176590 115 -0.000426 0.062185 -0.209455 116 0.000451 0.073890 -0.202975 117 -0.000113 0.061893 -0.208553 118 -0.002070 0.072182 -0.204220 119 0.000235 0.058769 -0.210053 120 -0.000250 0.073827 -0.201380 121 0.000153 0.069482 -0.340045 122 0.000084 0.064277 -0.337957 123 -0.000021 0.070015 -0.334532 124 0.000216 0.065655 -0.334287 125 -0.000245 0.068881 -0.348037 126 -0.000085 0.062954 -0.349362 127 0.000049 -0.029932 -0.206622 128 0.000031 -0.030653 -0.209199 129 0.000031 -0.030799 -0.211626 130 -0.000049 -0.030997 -0.211323 131 -0.000065 -0.028824 -0.198324 132 -0.000048 -0.029051 -0.197600 133 -0.154157 0.231632 -0.140384 134 0.063427 0.108475 0.075203 ---------------------------------------- Tot -0.071867 -0.841659 0.510820 ---------------------------------------- Max 0.846910 Res 0.139010 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.295128 constrained Stress-tensor-Voigt (kbar): -19.90 -17.24 -7.42 0.05 -0.48 -0.01 (Free)E + p*V (eV/cell) -118040.5501 Target enthalpy (eV/cell) -118089.7023 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 2.018 0.469 0.037 0.195 0.243 0.208 0.114 0.070 0.107 0.139 0.109 0.061 0.116 0.150 134 2.072 0.501 0.036 0.208 0.247 0.197 0.118 0.073 0.116 0.149 0.107 0.065 0.114 0.143 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.774 1.796 -0.016 1.761 1.749 1.738 -0.096 -0.084 -0.099 0.006 0.004 0.004 0.005 0.006 2 6.791 1.841 -0.030 1.652 1.923 1.681 -0.077 -0.148 -0.078 0.006 0.006 0.004 0.006 0.006 3 6.757 1.816 -0.020 1.732 1.744 1.731 -0.095 -0.081 -0.098 0.006 0.004 0.003 0.006 0.008 4 6.768 1.872 -0.038 1.703 1.821 1.662 -0.087 -0.128 -0.069 0.007 0.007 0.007 0.007 0.005 5 6.759 1.817 -0.021 1.732 1.745 1.733 -0.096 -0.081 -0.099 0.006 0.004 0.003 0.006 0.008 6 6.767 1.875 -0.039 1.704 1.815 1.662 -0.087 -0.127 -0.069 0.007 0.007 0.007 0.007 0.005 7 6.757 1.822 -0.023 1.756 1.753 1.703 -0.107 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.780 1.863 -0.037 1.647 1.852 1.713 -0.071 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.770 1.795 -0.016 1.760 1.749 1.733 -0.096 -0.084 -0.097 0.006 0.004 0.004 0.005 0.006 10 6.792 1.841 -0.030 1.652 1.924 1.681 -0.077 -0.148 -0.078 0.006 0.006 0.004 0.006 0.006 11 6.773 1.863 -0.036 1.688 1.859 1.661 -0.075 -0.135 -0.082 0.006 0.006 0.005 0.007 0.006 12 6.777 1.824 -0.026 1.755 1.743 1.735 -0.109 -0.084 -0.093 0.009 0.008 0.004 0.004 0.007 25 6.806 1.857 -0.042 1.789 1.708 1.767 -0.108 -0.094 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.792 1.859 -0.040 1.736 1.766 1.742 -0.098 -0.108 -0.097 0.006 0.007 0.006 0.007 0.006 27 6.806 1.857 -0.042 1.789 1.709 1.768 -0.108 -0.094 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.791 1.859 -0.040 1.735 1.766 1.742 -0.098 -0.108 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.821 1.858 -0.045 1.791 1.730 1.765 -0.111 -0.098 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.797 1.860 -0.041 1.745 1.749 1.758 -0.099 -0.106 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.786 1.861 -0.040 1.758 1.736 1.738 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.820 1.859 -0.045 1.770 1.733 1.784 -0.106 -0.099 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.785 1.861 -0.040 1.757 1.737 1.736 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.820 1.859 -0.045 1.770 1.733 1.783 -0.106 -0.099 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.819 1.862 -0.046 1.784 1.731 1.767 -0.111 -0.098 -0.105 0.007 0.008 0.006 0.008 0.007 36 6.785 1.857 -0.039 1.749 1.729 1.758 -0.097 -0.102 -0.101 0.006 0.007 0.006 0.007 0.006 49 6.822 1.854 -0.042 1.773 1.746 1.769 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.826 1.855 -0.043 1.769 1.758 1.768 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.043 1.779 1.754 1.773 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.808 1.855 -0.040 1.756 1.754 1.758 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.833 1.854 -0.043 1.778 1.754 1.773 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.808 1.855 -0.040 1.755 1.755 1.758 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.820 1.855 -0.042 1.764 1.753 1.769 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.770 1.758 1.767 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.041 1.762 1.753 1.767 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.823 1.856 -0.043 1.768 1.757 1.765 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.818 1.856 -0.042 1.764 1.754 1.765 -0.103 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.772 1.760 1.771 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.765 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 11.140 0.315 0.261 1.972 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.213 0.231 0.211 14 11.209 0.347 0.239 1.972 1.979 1.975 1.980 1.975 0.005 0.004 0.007 0.005 0.006 0.234 0.236 0.245 15 11.141 0.315 0.261 1.973 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.213 0.231 0.211 16 11.207 0.348 0.238 1.972 1.979 1.975 1.980 1.975 0.005 0.004 0.007 0.005 0.006 0.233 0.236 0.244 17 11.182 0.308 0.304 1.982 1.967 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.002 0.227 0.238 0.208 18 11.193 0.365 0.230 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.236 0.255 19 11.198 0.395 0.208 1.975 1.982 1.975 1.984 1.970 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.212 20 11.179 0.298 0.319 1.976 1.977 1.967 1.967 1.973 0.004 0.006 0.009 0.008 0.005 0.204 0.233 0.232 21 11.198 0.396 0.207 1.975 1.982 1.975 1.984 1.969 0.008 0.005 0.008 0.004 0.007 0.237 0.229 0.212 22 11.179 0.295 0.319 1.976 1.977 1.968 1.967 1.973 0.004 0.006 0.009 0.008 0.005 0.204 0.234 0.233 23 11.175 0.329 0.296 1.982 1.963 1.967 1.981 1.968 0.007 0.008 0.009 0.007 0.004 0.226 0.232 0.196 24 11.213 0.375 0.232 1.971 1.982 1.976 1.977 1.975 0.006 0.004 0.008 0.006 0.006 0.203 0.236 0.257 37 11.198 0.385 0.209 1.978 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.228 38 11.202 0.368 0.222 1.977 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.234 0.237 39 11.170 0.336 0.234 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.231 0.228 40 11.228 0.431 0.187 1.976 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.226 0.234 41 11.171 0.337 0.234 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.228 42 11.229 0.431 0.187 1.976 1.980 1.977 1.980 1.977 0.006 0.005 0.007 0.005 0.006 0.232 0.226 0.235 43 11.197 0.386 0.210 1.977 1.979 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.223 0.228 0.235 44 11.209 0.372 0.221 1.978 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.237 0.234 0.230 45 11.214 0.386 0.215 1.978 1.979 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.233 0.239 46 11.176 0.344 0.232 1.977 1.978 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.232 0.229 0.226 47 11.200 0.389 0.208 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.212 0.378 0.218 1.978 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.237 0.234 0.230 61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.227 0.230 62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.229 0.234 0.233 63 11.177 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.233 0.231 64 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 0.232 65 11.178 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.233 0.231 66 11.163 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.232 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.231 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 0.232 0.227 70 11.176 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.230 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 0.231 0.232 0.227 72 11.175 0.345 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 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 0.212 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 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 = 1128.000 cgvc: Finished line minimization 11. Mean atomic displacement = 0.0223 * Maximum dynamic memory allocated = 343 MB siesta: ============================== Begin CG move = 32 ============================== outcoor: Atomic coordinates (fractional): 0.46368191 0.42665518 0.38092002 2 1 O 0.48964316 0.91186411 0.37968783 2 2 O 0.97061896 0.17966270 0.38182727 2 3 O 0.98168191 0.65863000 0.38290467 2 4 O 0.66481393 0.17935304 0.38185650 2 5 O 0.65337784 0.65881047 0.38302195 2 6 O 0.81751204 0.39501176 0.38380366 2 7 O 0.81772233 0.91449759 0.38107641 2 8 O 0.17287982 0.42708908 0.38111347 2 9 O 0.14610431 0.91163352 0.37990750 2 10 O 0.31805683 0.16227199 0.38294457 2 11 O 0.31817446 0.65222769 0.38056698 2 12 O 0.62669787 0.35046954 0.36502141 3 13 Zn 0.65567463 0.82835400 0.37000357 3 14 Zn 1.00767911 0.35381789 0.36513187 3 15 Zn 0.98010101 0.82853064 0.37013241 3 16 Zn 0.31751293 0.30077687 0.36173557 3 17 Zn 0.31765247 0.84012636 0.37013239 3 18 Zn 0.48402636 0.07734987 0.37168299 3 19 Zn 0.50547479 0.61591782 0.36010483 3 20 Zn 0.15116719 0.07743616 0.37196546 3 21 Zn 0.13045894 0.61587867 0.36040049 3 22 Zn 0.81774200 0.05697453 0.36076344 3 23 Zn 0.81759142 0.58497477 0.36986241 3 24 Zn 0.64904521 0.33310249 0.32454757 2 25 O 0.65202296 0.82728828 0.32449760 2 26 O 0.98636762 0.33390943 0.32468387 2 27 O 0.98339105 0.82758056 0.32462056 2 28 O 0.31770100 0.32817223 0.32218889 2 29 O 0.31771154 0.82934443 0.32570532 2 30 O 0.48479482 0.08471809 0.32636243 2 31 O 0.48404778 0.58346258 0.32132750 2 32 O 0.15122519 0.08451214 0.32653343 2 33 O 0.15154635 0.58325471 0.32148587 2 34 O 0.81765185 0.08513247 0.32091981 2 35 O 0.81741851 0.57767087 0.32558506 2 36 O 0.81768724 0.41302523 0.30921594 3 37 Zn 0.81780214 0.91026625 0.30923930 3 38 Zn 0.15138893 0.41373024 0.30844084 3 39 Zn 0.15052137 0.91440172 0.31156322 3 40 Zn 0.48398304 0.41362720 0.30848965 3 41 Zn 0.48483560 0.91423295 0.31156322 3 42 Zn 0.64261912 0.16323136 0.30854632 3 43 Zn 0.65862223 0.66465920 0.30784331 3 44 Zn 0.31765543 0.15530194 0.30879741 3 45 Zn 0.31757656 0.67207589 0.30736179 3 46 Zn 0.99307818 0.16334795 0.30885561 3 47 Zn 0.97676491 0.66472744 0.30814810 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 0.31784513 0.50455852 0.39052126 1 133 Al 0.81800721 0.24406263 0.39305917 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.3108 D Electric field for dipole correction = -0.000000 0.000000 0.001468 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.7511 -118089.5338 -118089.5338 0.0281 -4.1549 Dipole moment in unit cell = 0.0000 -0.0000 -3.4893 D Electric field for dipole correction = -0.000000 0.000000 0.000964 Ry/Bohr/e siesta: 2 -118089.8613 -118089.6998 -118089.6998 0.0329 -4.1781 Dipole moment in unit cell = 0.0000 -0.0000 -4.5248 D Electric field for dipole correction = -0.000000 0.000000 0.001251 Ry/Bohr/e siesta: 3 -118089.7440 -118089.6241 -118089.6241 0.0156 -4.2064 Dipole moment in unit cell = 0.0000 -0.0000 -4.6436 D Electric field for dipole correction = -0.000000 0.000000 0.001283 Ry/Bohr/e siesta: 4 -118089.7390 -118089.6385 -118089.6385 0.0134 -4.1931 Dipole moment in unit cell = 0.0000 -0.0000 -5.0145 D Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e siesta: 5 -118089.7348 -118089.7004 -118089.7004 0.0046 -4.1467 Dipole moment in unit cell = 0.0000 -0.0000 -4.8987 D Electric field for dipole correction = -0.000000 0.000000 0.001354 Ry/Bohr/e siesta: 6 -118089.7328 -118089.7192 -118089.7192 0.0021 -4.1753 Dipole moment in unit cell = 0.0000 -0.0000 -4.9049 D Electric field for dipole correction = -0.000000 0.000000 0.001356 Ry/Bohr/e siesta: 7 -118089.7328 -118089.7233 -118089.7233 0.0024 -4.1783 Dipole moment in unit cell = 0.0000 -0.0000 -4.9590 D Electric field for dipole correction = -0.000000 0.000000 0.001371 Ry/Bohr/e siesta: 8 -118089.7319 -118089.7276 -118089.7276 0.0009 -4.1696 Dipole moment in unit cell = 0.0000 -0.0000 -4.9548 D Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e siesta: 9 -118089.7320 -118089.7278 -118089.7278 0.0008 -4.1698 Dipole moment in unit cell = 0.0000 -0.0000 -4.9423 D Electric field for dipole correction = -0.000000 0.000000 0.001366 Ry/Bohr/e siesta: 10 -118089.7321 -118089.7300 -118089.7300 0.0004 -4.1700 Dipole moment in unit cell = 0.0000 -0.0000 -4.9484 D Electric field for dipole correction = -0.000000 0.000000 0.001368 Ry/Bohr/e siesta: E_KS(eV) = -118089.7306 siesta: Atomic forces (eV/Ang): 1 -0.121926 0.008226 -0.080869 2 -0.071591 -0.132079 0.057491 3 0.018586 0.041659 0.028052 4 0.278355 0.181185 -0.113821 5 0.070762 0.044096 0.067068 6 -0.293125 0.158387 -0.186212 7 -0.001302 0.091344 0.019691 8 0.006006 0.445049 0.010645 9 -0.161388 -0.127751 -0.133104 10 0.058285 -0.079733 0.063139 11 -0.034546 -0.123651 0.101267 12 -0.018538 0.169113 -0.095106 13 0.103382 -0.107403 -0.008955 14 -0.064117 -0.233260 -0.015163 15 -0.083077 0.146752 0.001877 16 0.062945 -0.249838 -0.058123 17 0.028492 0.316369 0.106239 18 0.042612 -0.091097 -0.108739 19 0.040561 0.187103 -0.055409 20 0.070201 -0.040716 0.210473 21 0.001284 0.179168 -0.145115 22 -0.054984 -0.031473 0.154753 23 -0.005466 0.020946 0.102306 24 -0.061258 0.061067 -0.091366 25 -0.039474 -0.091293 -0.006758 26 0.001768 0.070553 0.010321 27 0.045663 -0.101057 0.012428 28 0.012399 0.072624 0.012479 29 -0.011332 0.048176 -0.210748 30 -0.010212 -0.012392 0.074897 31 0.003428 -0.093344 -0.013137 32 -0.049806 -0.116694 -0.361933 33 -0.047689 -0.078559 -0.024055 34 0.033183 -0.093015 -0.305297 35 0.009953 0.030690 0.033739 36 0.001878 -0.175346 0.016375 37 -0.008870 0.100579 0.090835 38 -0.017788 0.028164 0.064466 39 0.031478 -0.002257 0.058326 40 -0.047498 -0.127941 -0.098025 41 -0.014893 0.005444 0.043970 42 0.058964 -0.116869 -0.094185 43 0.037716 0.054941 -0.027911 44 0.173743 0.040388 0.003878 45 0.012237 -0.141848 -0.045195 46 0.004745 -0.066081 0.030682 47 -0.048483 0.039300 -0.034476 48 -0.162406 0.030205 0.027564 49 -0.003111 -0.032680 0.570347 50 -0.002828 -0.035107 0.280773 51 -0.015193 -0.011369 0.180813 52 0.012346 0.048925 0.883146 53 0.017985 -0.014375 0.188763 54 -0.008663 0.040076 0.875663 55 -0.071983 0.148647 0.682105 56 0.090364 -0.111131 0.386700 57 0.070615 0.147043 0.672561 58 -0.097099 -0.124451 0.382171 59 -0.000534 -0.002023 0.750241 60 0.000237 -0.056085 0.150826 61 -0.004314 -0.064796 0.043740 62 0.002793 0.081125 -0.192874 63 -0.013526 -0.142370 -0.091174 64 0.009472 0.092583 -0.090968 65 0.026611 -0.143047 -0.083854 66 -0.004186 0.097827 -0.081571 67 -0.000816 -0.124747 -0.228961 68 -0.002385 0.161633 -0.113578 69 0.007459 -0.114787 -0.281945 70 0.069488 0.103146 -0.094696 71 -0.002932 -0.104152 -0.290033 72 -0.064402 0.118606 -0.104150 73 0.000380 0.035068 0.036302 74 -0.002104 -0.025728 0.054489 75 0.008112 0.039688 0.005426 76 0.003947 -0.017301 0.071868 77 -0.003904 0.038846 -0.000818 78 0.003029 -0.020387 0.060732 79 0.000487 0.019505 0.118272 80 0.000848 -0.025935 0.020771 81 -0.003084 0.019377 0.109750 82 -0.005368 -0.019656 0.035463 83 0.005208 0.018273 0.116463 84 0.006102 -0.023165 0.044743 85 0.010903 0.003870 0.049841 86 -0.001130 0.068034 0.048825 87 -0.002709 0.001574 0.060286 88 -0.004445 0.075122 0.049392 89 -0.010315 0.002114 0.054932 90 0.002600 0.066977 0.052267 91 -0.000598 -0.007518 -0.155988 92 0.005172 -0.025150 -0.114245 93 0.000992 -0.005139 -0.162312 94 0.001880 -0.034854 -0.125193 95 -0.001332 -0.010621 -0.164205 96 -0.007587 -0.020276 -0.111620 97 0.000397 0.032742 0.167323 98 0.001228 0.010603 0.169100 99 -0.002288 0.032204 0.170556 100 0.000204 0.012982 0.170272 101 0.002403 0.031024 0.170562 102 0.000183 0.012405 0.171117 103 0.001988 -0.021731 0.037972 104 0.001965 -0.017171 0.021753 105 -0.001098 -0.021243 0.038340 106 0.000581 -0.017617 0.015353 107 -0.000551 -0.020278 0.039209 108 -0.001321 -0.016893 0.018578 109 -0.001266 -0.174948 -0.170747 110 -0.000352 -0.159387 -0.177114 111 0.001086 -0.174066 -0.170918 112 0.000166 -0.158821 -0.176526 113 -0.000896 -0.171816 -0.174046 114 -0.000735 -0.160541 -0.176277 115 -0.000578 0.061802 -0.209547 116 0.000418 0.074323 -0.202683 117 -0.000075 0.061464 -0.208455 118 -0.002150 0.072604 -0.203819 119 0.000355 0.058125 -0.209898 120 -0.000135 0.074521 -0.201256 121 0.000188 0.069393 -0.342040 122 0.000004 0.063732 -0.339867 123 0.000008 0.069811 -0.336537 124 0.000241 0.065191 -0.336192 125 -0.000294 0.068793 -0.350006 126 -0.000039 0.062409 -0.351246 127 0.000060 -0.029582 -0.204265 128 0.000011 -0.030352 -0.206827 129 0.000035 -0.030462 -0.209271 130 -0.000047 -0.030688 -0.208947 131 -0.000081 -0.028467 -0.195964 132 -0.000029 -0.028741 -0.195223 133 0.237216 -0.225470 -0.034275 134 -0.052995 -0.209123 0.037886 ---------------------------------------- Tot -0.014849 -0.544226 -0.725175 ---------------------------------------- Max 0.883146 Res 0.144107 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.445049 constrained Stress-tensor-Voigt (kbar): -19.48 -17.28 -7.69 0.01 -0.31 0.00 (Free)E + p*V (eV/cell) -118040.7072 Target enthalpy (eV/cell) -118089.7306 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 2.024 0.461 0.037 0.193 0.248 0.207 0.113 0.069 0.110 0.143 0.114 0.059 0.118 0.152 134 2.082 0.509 0.036 0.208 0.246 0.199 0.117 0.073 0.118 0.148 0.107 0.066 0.113 0.142 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.763 1.792 -0.013 1.754 1.751 1.728 -0.095 -0.084 -0.095 0.006 0.004 0.003 0.005 0.006 2 6.796 1.840 -0.030 1.654 1.925 1.683 -0.076 -0.148 -0.080 0.006 0.006 0.004 0.006 0.007 3 6.749 1.815 -0.019 1.730 1.741 1.724 -0.094 -0.081 -0.095 0.006 0.004 0.003 0.006 0.008 4 6.766 1.873 -0.038 1.702 1.818 1.663 -0.087 -0.128 -0.069 0.007 0.007 0.007 0.007 0.005 5 6.750 1.816 -0.019 1.730 1.743 1.723 -0.094 -0.081 -0.095 0.006 0.004 0.003 0.006 0.008 6 6.765 1.875 -0.039 1.702 1.813 1.665 -0.087 -0.128 -0.070 0.006 0.007 0.007 0.007 0.005 7 6.761 1.824 -0.024 1.761 1.752 1.706 -0.108 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.783 1.863 -0.037 1.653 1.854 1.711 -0.073 -0.135 -0.084 0.006 0.006 0.006 0.007 0.007 9 6.769 1.794 -0.014 1.757 1.751 1.733 -0.096 -0.084 -0.097 0.006 0.004 0.003 0.005 0.006 10 6.796 1.840 -0.030 1.654 1.925 1.683 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.007 11 6.779 1.862 -0.036 1.690 1.860 1.664 -0.075 -0.135 -0.083 0.006 0.006 0.006 0.008 0.006 12 6.782 1.823 -0.025 1.760 1.745 1.736 -0.111 -0.084 -0.093 0.009 0.008 0.004 0.004 0.007 25 6.808 1.858 -0.042 1.790 1.711 1.766 -0.109 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.787 1.859 -0.039 1.734 1.762 1.739 -0.097 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 27 6.807 1.858 -0.042 1.789 1.710 1.766 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.787 1.859 -0.039 1.733 1.762 1.740 -0.097 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 29 6.820 1.858 -0.044 1.790 1.728 1.767 -0.112 -0.097 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.797 1.860 -0.041 1.745 1.750 1.757 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.785 1.861 -0.040 1.759 1.735 1.737 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.821 1.860 -0.045 1.772 1.730 1.785 -0.107 -0.097 -0.111 0.007 0.007 0.006 0.008 0.007 33 6.785 1.862 -0.040 1.758 1.735 1.736 -0.101 -0.104 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.820 1.859 -0.045 1.772 1.729 1.784 -0.107 -0.097 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.816 1.862 -0.045 1.784 1.730 1.764 -0.110 -0.097 -0.105 0.007 0.007 0.005 0.007 0.007 36 6.783 1.858 -0.038 1.750 1.725 1.758 -0.098 -0.102 -0.100 0.006 0.007 0.006 0.007 0.006 49 6.824 1.854 -0.042 1.773 1.747 1.770 -0.106 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.825 1.855 -0.043 1.769 1.757 1.768 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.043 1.779 1.753 1.773 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.755 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.833 1.854 -0.043 1.779 1.754 1.773 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.807 1.855 -0.040 1.755 1.754 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.820 1.855 -0.042 1.763 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.769 1.758 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.763 1.753 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.823 1.856 -0.043 1.768 1.757 1.765 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.762 1.754 1.763 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.759 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 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 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.763 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 1.772 1.765 1.768 -0.108 -0.106 -0.105 0.007 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 -0.041 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 1.749 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 1.771 -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 11.142 0.317 0.260 1.973 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.213 0.231 0.212 14 11.205 0.348 0.238 1.972 1.980 1.974 1.980 1.975 0.005 0.004 0.007 0.005 0.006 0.233 0.235 0.243 15 11.143 0.319 0.259 1.973 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.213 0.230 0.212 16 11.204 0.348 0.238 1.972 1.980 1.974 1.980 1.974 0.005 0.004 0.007 0.004 0.006 0.233 0.235 0.243 17 11.176 0.305 0.306 1.982 1.966 1.967 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.226 0.236 0.208 18 11.191 0.368 0.227 1.970 1.985 1.975 1.980 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.234 0.253 19 11.192 0.384 0.214 1.975 1.982 1.974 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.212 20 11.177 0.300 0.317 1.976 1.977 1.965 1.967 1.974 0.004 0.006 0.009 0.008 0.005 0.204 0.231 0.231 21 11.192 0.386 0.212 1.975 1.982 1.974 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.236 0.229 0.213 22 11.177 0.296 0.319 1.976 1.977 1.966 1.967 1.974 0.004 0.006 0.009 0.008 0.005 0.205 0.232 0.232 23 11.178 0.337 0.291 1.982 1.964 1.967 1.981 1.969 0.007 0.008 0.009 0.007 0.004 0.226 0.232 0.195 24 11.212 0.372 0.235 1.970 1.982 1.975 1.977 1.974 0.006 0.004 0.008 0.006 0.006 0.202 0.236 0.258 37 11.196 0.382 0.210 1.978 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.231 0.230 0.229 38 11.208 0.374 0.220 1.977 1.980 1.974 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.229 0.234 0.238 39 11.173 0.341 0.231 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.231 0.228 40 11.234 0.437 0.184 1.976 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.226 0.236 41 11.173 0.341 0.231 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.228 42 11.233 0.437 0.184 1.976 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.225 0.236 43 11.199 0.388 0.209 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 44 11.213 0.373 0.222 1.978 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.238 0.234 0.231 45 11.216 0.387 0.215 1.978 1.979 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.233 0.240 46 11.177 0.345 0.231 1.977 1.978 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.232 0.229 0.226 47 11.201 0.392 0.207 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.214 0.375 0.221 1.978 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.238 0.234 0.231 61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.229 0.234 0.233 63 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.234 0.231 64 11.161 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 0.228 0.232 65 11.179 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.234 0.231 66 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.228 0.232 67 11.168 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 68 11.180 0.350 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.231 69 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 0.231 0.231 0.227 70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.231 71 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.227 72 11.176 0.346 0.228 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 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 0.212 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 0.371 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 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 = 1128.000 * Maximum dynamic memory allocated = 344 MB siesta: ============================== Begin CG move = 33 ============================== outcoor: Atomic coordinates (fractional): 0.46336445 0.42664037 0.38098682 2 1 O 0.48955522 0.91150958 0.37961768 2 2 O 0.97028167 0.17990904 0.38182059 2 3 O 0.98185814 0.65886992 0.38277712 2 4 O 0.66517396 0.17963915 0.38184400 2 5 O 0.65325102 0.65899639 0.38291603 2 6 O 0.81754778 0.39529296 0.38376557 2 7 O 0.81766655 0.91472698 0.38094215 2 8 O 0.17290512 0.42689995 0.38114674 2 9 O 0.14620725 0.91135745 0.37981443 2 10 O 0.31800421 0.16247992 0.38290769 2 11 O 0.31810577 0.65205624 0.38057450 2 12 O 0.62616529 0.35069595 0.36512505 3 13 Zn 0.65544642 0.82811282 0.36972623 3 14 Zn 1.00838519 0.35351632 0.36522162 3 15 Zn 0.98027278 0.82825978 0.36987181 3 16 Zn 0.31756979 0.30171438 0.36174537 3 17 Zn 0.31771730 0.83992067 0.37000576 3 18 Zn 0.48432425 0.07772116 0.37155843 3 19 Zn 0.50519100 0.61594326 0.36024939 3 20 Zn 0.15093570 0.07781463 0.37187173 3 21 Zn 0.13086789 0.61580168 0.36052458 3 22 Zn 0.81770276 0.05690505 0.36078126 3 23 Zn 0.81753749 0.58504087 0.36969731 3 24 Zn 0.64900390 0.33298603 0.32469862 2 25 O 0.65197458 0.82735591 0.32434930 2 26 O 0.98643619 0.33371271 0.32482905 2 27 O 0.98345612 0.82771595 0.32448798 2 28 O 0.31768161 0.32861613 0.32198022 2 29 O 0.31769486 0.82975841 0.32567901 2 30 O 0.48494692 0.08484998 0.32624773 2 31 O 0.48364955 0.58327598 0.32127270 2 32 O 0.15105487 0.08461838 0.32642361 2 33 O 0.15202799 0.58303327 0.32142626 2 34 O 0.81758166 0.08507837 0.32098273 2 35 O 0.81732861 0.57752611 0.32545592 2 36 O 0.81767592 0.41319210 0.30929177 3 37 Zn 0.81778661 0.91036056 0.30924026 3 38 Zn 0.15124338 0.41375381 0.30846726 3 39 Zn 0.15046844 0.91456584 0.31150134 3 40 Zn 0.48415257 0.41369081 0.30851978 3 41 Zn 0.48492767 0.91442191 0.31151187 3 42 Zn 0.64301714 0.16345799 0.30854425 3 43 Zn 0.65792074 0.66448587 0.30781177 3 44 Zn 0.31768470 0.15587222 0.30872148 3 45 Zn 0.31761469 0.67199253 0.30740042 3 46 Zn 0.99269651 0.16359680 0.30889118 3 47 Zn 0.97744985 0.66453697 0.30814852 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 0.31808538 0.50411707 0.39075834 1 133 Al 0.81787297 0.24417252 0.39302907 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.6972 D Electric field for dipole correction = -0.000000 0.000000 0.001298 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.7455 -118089.8007 -118089.8007 0.0233 -4.1768 Dipole moment in unit cell = 0.0000 -0.0000 -5.5003 D Electric field for dipole correction = -0.000000 0.000000 0.001520 Ry/Bohr/e siesta: 2 -118089.7536 -118089.7313 -118089.7313 0.0131 -4.1177 Dipole moment in unit cell = 0.0000 -0.0000 -5.0375 D Electric field for dipole correction = -0.000000 0.000000 0.001392 Ry/Bohr/e siesta: 3 -118089.7415 -118089.7722 -118089.7722 0.0130 -4.1514 Dipole moment in unit cell = 0.0000 -0.0000 -4.9408 D Electric field for dipole correction = -0.000000 0.000000 0.001366 Ry/Bohr/e siesta: 4 -118089.7415 -118089.7558 -118089.7558 0.0063 -4.1645 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: 5 -118089.7422 -118089.7462 -118089.7462 0.0023 -4.1756 Dipole moment in unit cell = 0.0000 -0.0000 -4.8660 D Electric field for dipole correction = -0.000000 0.000000 0.001345 Ry/Bohr/e siesta: 6 -118089.7416 -118089.7413 -118089.7413 0.0009 -4.1657 Dipole moment in unit cell = 0.0000 -0.0000 -4.8685 D Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e siesta: 7 -118089.7416 -118089.7412 -118089.7412 0.0009 -4.1653 Dipole moment in unit cell = 0.0000 -0.0000 -4.8582 D Electric field for dipole correction = -0.000000 0.000000 0.001343 Ry/Bohr/e siesta: 8 -118089.7415 -118089.7410 -118089.7410 0.0003 -4.1675 Dipole moment in unit cell = 0.0000 -0.0000 -4.8584 D Electric field for dipole correction = -0.000000 0.000000 0.001343 Ry/Bohr/e siesta: E_KS(eV) = -118089.7412 siesta: Atomic forces (eV/Ang): 1 -0.058773 -0.013251 -0.062495 2 -0.049146 -0.004098 0.036787 3 0.083747 -0.000607 0.029141 4 0.169390 0.146513 -0.075135 5 -0.036760 -0.008743 0.055174 6 -0.193881 0.137347 -0.141682 7 -0.004880 0.054247 0.032416 8 0.009330 0.291254 0.019221 9 -0.071209 -0.065102 -0.076135 10 0.040915 0.018920 0.049286 11 -0.015396 -0.077071 0.035604 12 -0.007404 0.055901 -0.036157 13 0.137969 -0.101095 -0.023782 14 -0.020579 -0.115953 0.105322 15 -0.161027 0.120670 -0.004868 16 0.025574 -0.117955 0.042871 17 0.011256 0.089216 0.015016 18 0.018017 -0.054074 -0.072608 19 -0.019507 0.056018 -0.008943 20 0.024653 -0.077120 0.079144 21 0.040744 0.041349 -0.107650 22 -0.038499 -0.066092 0.064843 23 -0.000052 0.076074 0.073457 24 -0.033715 0.067620 -0.019215 25 -0.027620 -0.068283 -0.030319 26 0.004826 0.043587 0.035596 27 0.025216 -0.071769 -0.017756 28 0.004741 0.038309 0.028945 29 -0.004140 -0.011477 -0.035444 30 -0.004111 -0.069893 0.051371 31 -0.014438 -0.077083 0.017614 32 0.002712 -0.082994 -0.208039 33 -0.017333 -0.061122 0.000857 34 -0.022468 -0.060046 -0.169287 35 0.015926 0.041437 0.007136 36 0.009513 -0.107513 0.046964 37 -0.003951 0.032516 0.042132 38 -0.010150 0.030949 0.038362 39 0.004978 -0.014079 0.027822 40 -0.027743 -0.112528 -0.086087 41 -0.003530 -0.009396 0.011761 42 0.030312 -0.108537 -0.090085 43 0.020128 0.021097 -0.038160 44 0.198492 0.040572 0.003342 45 0.003197 -0.165702 -0.016016 46 -0.003063 -0.004091 -0.011701 47 -0.028803 0.012074 -0.066303 48 -0.176149 0.027447 0.027315 49 -0.003706 -0.039479 0.601968 50 -0.003646 -0.030151 0.278131 51 -0.024099 -0.013920 0.185091 52 0.013064 0.049778 0.870434 53 0.027571 -0.016777 0.195073 54 -0.008356 0.041673 0.865129 55 -0.067752 0.151839 0.685259 56 0.086182 -0.112270 0.375178 57 0.065132 0.149424 0.681309 58 -0.094172 -0.126137 0.380618 59 0.000651 -0.000114 0.726833 60 0.001280 -0.050818 0.160413 61 -0.001606 -0.066671 0.039693 62 0.004320 0.081710 -0.188907 63 -0.013256 -0.143285 -0.091298 64 0.004982 0.090429 -0.092891 65 0.023587 -0.142742 -0.081953 66 -0.001312 0.096099 -0.081535 67 -0.001406 -0.118823 -0.225532 68 -0.002720 0.156947 -0.113229 69 0.009355 -0.113116 -0.283253 70 0.067727 0.101803 -0.093298 71 -0.004228 -0.100064 -0.292659 72 -0.062306 0.118739 -0.103896 73 -0.000081 0.034936 0.036400 74 -0.002412 -0.025235 0.055331 75 0.008164 0.039922 0.007329 76 0.004373 -0.017136 0.070917 77 -0.003513 0.038894 0.000398 78 0.002917 -0.020174 0.059334 79 0.000742 0.018726 0.118259 80 0.001028 -0.024992 0.020746 81 -0.003422 0.019070 0.108576 82 -0.005422 -0.019431 0.035886 83 0.005336 0.017602 0.116089 84 0.006007 -0.023123 0.045584 85 0.010580 0.004655 0.049930 86 -0.000359 0.067538 0.048940 87 -0.002962 0.002336 0.059504 88 -0.004619 0.074508 0.050097 89 -0.009743 0.002750 0.054327 90 0.002003 0.066412 0.051964 91 -0.000853 -0.007096 -0.155466 92 0.005282 -0.025566 -0.114586 93 0.001264 -0.005617 -0.162222 94 0.002036 -0.034768 -0.125411 95 -0.001349 -0.010224 -0.163878 96 -0.007855 -0.020870 -0.112116 97 0.000472 0.032574 0.167557 98 0.001295 0.010804 0.168804 99 -0.002206 0.032042 0.170528 100 0.000063 0.013142 0.170203 101 0.002280 0.030878 0.170652 102 0.000291 0.012595 0.171111 103 0.001940 -0.021711 0.037843 104 0.001917 -0.017202 0.021854 105 -0.001065 -0.021381 0.038158 106 0.000635 -0.017539 0.015549 107 -0.000506 -0.020398 0.038911 108 -0.001320 -0.016850 0.018670 109 -0.001232 -0.174889 -0.171009 110 -0.000459 -0.159449 -0.177079 111 0.001002 -0.174032 -0.171132 112 0.000236 -0.158918 -0.176461 113 -0.000845 -0.171768 -0.174157 114 -0.000699 -0.160598 -0.176396 115 -0.000529 0.061960 -0.209506 116 0.000428 0.074210 -0.202795 117 -0.000091 0.061638 -0.208483 118 -0.002125 0.072495 -0.203967 119 0.000316 0.058373 -0.209958 120 -0.000173 0.074323 -0.201304 121 0.000193 0.069381 -0.341648 122 0.000031 0.063873 -0.339500 123 -0.000006 0.069842 -0.336139 124 0.000240 0.065301 -0.335819 125 -0.000278 0.068783 -0.349624 126 -0.000055 0.062540 -0.350885 127 0.000057 -0.029653 -0.204733 128 0.000017 -0.030411 -0.207300 129 0.000034 -0.030530 -0.209739 130 -0.000048 -0.030749 -0.209421 131 -0.000077 -0.028540 -0.196433 132 -0.000034 -0.028803 -0.195698 133 0.105452 -0.070364 -0.071859 134 -0.015791 -0.103846 0.050358 ---------------------------------------- Tot -0.060903 -0.698243 -0.258606 ---------------------------------------- Max 0.870434 Res 0.133769 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.291254 constrained Stress-tensor-Voigt (kbar): -19.60 -17.27 -7.59 0.02 -0.37 -0.01 (Free)E + p*V (eV/cell) -118040.7028 Target enthalpy (eV/cell) -118089.7412 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 2.022 0.464 0.037 0.193 0.246 0.207 0.114 0.070 0.109 0.141 0.112 0.060 0.117 0.151 134 2.079 0.506 0.036 0.208 0.247 0.198 0.117 0.073 0.117 0.148 0.107 0.066 0.113 0.143 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.767 1.793 -0.014 1.756 1.750 1.731 -0.095 -0.084 -0.096 0.006 0.004 0.003 0.005 0.006 2 6.795 1.840 -0.030 1.654 1.925 1.682 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.007 3 6.752 1.815 -0.019 1.730 1.742 1.726 -0.094 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 4 6.767 1.873 -0.038 1.702 1.819 1.663 -0.087 -0.128 -0.069 0.007 0.007 0.007 0.007 0.005 5 6.753 1.817 -0.020 1.731 1.743 1.727 -0.095 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 6 6.765 1.875 -0.039 1.703 1.814 1.664 -0.087 -0.127 -0.069 0.007 0.007 0.007 0.007 0.005 7 6.760 1.823 -0.024 1.759 1.752 1.705 -0.108 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.782 1.863 -0.037 1.651 1.853 1.712 -0.072 -0.135 -0.084 0.005 0.006 0.006 0.007 0.007 9 6.769 1.794 -0.015 1.758 1.750 1.733 -0.096 -0.084 -0.097 0.006 0.004 0.003 0.005 0.006 10 6.795 1.840 -0.030 1.654 1.925 1.682 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.007 11 6.777 1.862 -0.036 1.690 1.859 1.663 -0.075 -0.135 -0.083 0.006 0.006 0.006 0.007 0.006 12 6.780 1.824 -0.026 1.759 1.744 1.736 -0.110 -0.084 -0.093 0.009 0.008 0.004 0.004 0.007 25 6.807 1.858 -0.042 1.790 1.710 1.766 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.789 1.859 -0.039 1.734 1.763 1.740 -0.097 -0.108 -0.096 0.006 0.007 0.006 0.007 0.006 27 6.807 1.858 -0.042 1.789 1.709 1.767 -0.108 -0.094 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.788 1.859 -0.039 1.734 1.763 1.741 -0.097 -0.108 -0.096 0.006 0.007 0.006 0.007 0.006 29 6.820 1.858 -0.045 1.791 1.729 1.766 -0.112 -0.097 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.797 1.860 -0.041 1.745 1.750 1.757 -0.099 -0.106 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.786 1.861 -0.040 1.759 1.736 1.737 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.821 1.860 -0.045 1.772 1.731 1.785 -0.107 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.785 1.862 -0.040 1.758 1.736 1.736 -0.101 -0.104 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.820 1.859 -0.045 1.771 1.731 1.784 -0.107 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.817 1.862 -0.046 1.784 1.730 1.765 -0.110 -0.098 -0.105 0.007 0.007 0.005 0.007 0.007 36 6.784 1.858 -0.038 1.749 1.726 1.758 -0.098 -0.102 -0.101 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.773 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.825 1.855 -0.043 1.769 1.757 1.768 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.043 1.779 1.753 1.773 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.755 1.754 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.833 1.854 -0.043 1.779 1.754 1.773 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.807 1.855 -0.040 1.755 1.754 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.820 1.855 -0.042 1.763 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.769 1.758 1.766 -0.106 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.763 1.753 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.823 1.856 -0.043 1.768 1.757 1.765 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.763 1.754 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.772 1.759 1.771 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.770 -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 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.765 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 11.141 0.316 0.260 1.973 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.213 0.231 0.211 14 11.206 0.348 0.238 1.972 1.980 1.975 1.980 1.975 0.005 0.004 0.007 0.005 0.006 0.233 0.236 0.244 15 11.142 0.318 0.259 1.973 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.213 0.231 0.212 16 11.205 0.348 0.238 1.972 1.980 1.975 1.980 1.975 0.005 0.004 0.007 0.004 0.006 0.233 0.235 0.243 17 11.178 0.306 0.305 1.982 1.966 1.967 1.982 1.968 0.006 0.008 0.009 0.006 0.002 0.226 0.237 0.208 18 11.191 0.367 0.228 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.235 0.254 19 11.194 0.388 0.212 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.212 20 11.178 0.299 0.318 1.976 1.977 1.966 1.967 1.974 0.004 0.006 0.009 0.008 0.005 0.204 0.232 0.232 21 11.194 0.390 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.229 0.212 22 11.178 0.296 0.319 1.976 1.977 1.967 1.967 1.974 0.004 0.006 0.009 0.008 0.005 0.205 0.233 0.232 23 11.177 0.334 0.292 1.982 1.964 1.967 1.981 1.968 0.007 0.008 0.009 0.007 0.004 0.226 0.232 0.195 24 11.213 0.373 0.234 1.971 1.982 1.976 1.977 1.974 0.006 0.004 0.008 0.006 0.006 0.202 0.236 0.258 37 11.196 0.383 0.209 1.978 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.231 0.230 0.228 38 11.206 0.372 0.221 1.977 1.980 1.974 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.234 0.237 39 11.172 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.231 0.228 40 11.232 0.435 0.185 1.976 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.226 0.235 41 11.172 0.340 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.228 42 11.232 0.435 0.185 1.976 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.226 0.235 43 11.198 0.387 0.209 1.977 1.979 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 44 11.211 0.373 0.222 1.978 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.238 0.234 0.231 45 11.215 0.386 0.215 1.978 1.979 1.975 1.977 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.233 0.240 46 11.177 0.345 0.232 1.977 1.978 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.232 0.229 0.226 47 11.200 0.391 0.207 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.213 0.376 0.220 1.978 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.238 0.234 0.231 61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.229 0.234 0.233 63 11.177 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.234 0.231 64 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 0.228 0.232 65 11.178 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.234 0.231 66 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.228 0.232 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.231 69 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 0.231 0.231 0.227 70 11.176 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.231 71 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.227 72 11.176 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 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 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 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 = 1128.000 cgvc: Finished line minimization 12. Mean atomic displacement = 0.0146 * Maximum dynamic memory allocated = 345 MB siesta: ============================== Begin CG move = 34 ============================== outcoor: Atomic coordinates (fractional): 0.46328803 0.42656879 0.38080831 2 1 O 0.48927809 0.91190778 0.37975979 2 2 O 0.97133904 0.17960906 0.38187444 2 3 O 0.98296571 0.65956995 0.38281217 2 4 O 0.66445523 0.17923652 0.38194577 2 5 O 0.65189337 0.65969945 0.38282046 2 6 O 0.81746684 0.39532109 0.38386229 2 7 O 0.81780621 0.91641591 0.38113364 2 8 O 0.17232015 0.42668802 0.38098706 2 9 O 0.14640226 0.91181666 0.38000372 2 10 O 0.31794750 0.16171034 0.38300797 2 11 O 0.31813062 0.65263922 0.38050861 2 12 O 0.62787951 0.34974214 0.36496317 3 13 Zn 0.65556025 0.82762043 0.37022497 3 14 Zn 1.00628298 0.35469244 0.36510616 3 15 Zn 0.98026565 0.82778953 0.37025224 3 16 Zn 0.31758916 0.30119006 0.36175721 3 17 Zn 0.31777974 0.83980301 0.37004369 3 18 Zn 0.48381453 0.07765303 0.37169398 3 19 Zn 0.50572387 0.61539255 0.36020021 3 20 Zn 0.15153107 0.07763894 0.37181504 3 21 Zn 0.13007684 0.61544837 0.36047750 3 22 Zn 0.81774950 0.05750162 0.36087536 3 23 Zn 0.81733969 0.58541756 0.36986540 3 24 Zn 0.64883841 0.33266535 0.32446951 2 25 O 0.65207028 0.82756866 0.32458340 2 26 O 0.98655022 0.33346493 0.32462675 2 27 O 0.98341489 0.82781172 0.32469274 2 28 O 0.31767266 0.32800554 0.32217512 2 29 O 0.31768288 0.82878975 0.32579140 2 30 O 0.48465178 0.08417165 0.32641320 2 31 O 0.48414900 0.58294033 0.32101138 2 32 O 0.15112446 0.08407851 0.32655686 2 33 O 0.15127449 0.58289425 0.32123166 2 34 O 0.81779000 0.08542283 0.32091838 2 35 O 0.81751068 0.57697483 0.32568488 2 36 O 0.81765874 0.41321099 0.30926695 3 37 Zn 0.81772622 0.91045602 0.30929943 3 38 Zn 0.15145697 0.41363054 0.30847927 3 39 Zn 0.15031594 0.91360973 0.31144030 3 40 Zn 0.48392146 0.41355104 0.30850208 3 41 Zn 0.48505315 0.91346289 0.31143189 3 42 Zn 0.64269583 0.16332807 0.30848674 3 43 Zn 0.66030921 0.66496771 0.30785490 3 44 Zn 0.31767445 0.15406962 0.30878750 3 45 Zn 0.31754504 0.67206507 0.30733562 3 46 Zn 0.99293062 0.16337934 0.30874419 3 47 Zn 0.97525527 0.66495087 0.30819097 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 0.31861809 0.50417271 0.39036058 1 133 Al 0.81791122 0.24334011 0.39314441 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.8954 D Electric field for dipole correction = -0.000000 0.000000 0.001353 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.7793 -118089.6619 -118089.6619 0.0244 -4.1564 Dipole moment in unit cell = 0.0000 -0.0000 -4.8810 D Electric field for dipole correction = -0.000000 0.000000 0.001349 Ry/Bohr/e siesta: 2 -118089.7979 -118089.7585 -118089.7585 0.0138 -4.1709 Dipole moment in unit cell = 0.0000 -0.0000 -4.8881 D Electric field for dipole correction = -0.000000 0.000000 0.001351 Ry/Bohr/e siesta: 3 -118089.7761 -118089.7270 -118089.7270 0.0094 -4.1665 Dipole moment in unit cell = 0.0000 -0.0000 -4.9412 D Electric field for dipole correction = -0.000000 0.000000 0.001366 Ry/Bohr/e siesta: 4 -118089.7713 -118089.7526 -118089.7526 0.0033 -4.1546 Dipole moment in unit cell = 0.0000 -0.0000 -4.9447 D Electric field for dipole correction = -0.000000 0.000000 0.001367 Ry/Bohr/e siesta: 5 -118089.7717 -118089.7590 -118089.7590 0.0024 -4.1540 Dipole moment in unit cell = 0.0000 -0.0000 -4.8595 D Electric field for dipole correction = -0.000000 0.000000 0.001343 Ry/Bohr/e siesta: 6 -118089.7712 -118089.7676 -118089.7676 0.0009 -4.1650 Dipole moment in unit cell = 0.0000 -0.0000 -4.8766 D Electric field for dipole correction = -0.000000 0.000000 0.001348 Ry/Bohr/e siesta: 7 -118089.7710 -118089.7682 -118089.7682 0.0006 -4.1629 Dipole moment in unit cell = 0.0000 -0.0000 -4.9129 D Electric field for dipole correction = -0.000000 0.000000 0.001358 Ry/Bohr/e siesta: 8 -118089.7708 -118089.7687 -118089.7687 0.0004 -4.1583 Dipole moment in unit cell = 0.0000 -0.0000 -4.9036 D Electric field for dipole correction = -0.000000 0.000000 0.001355 Ry/Bohr/e siesta: E_KS(eV) = -118089.7698 siesta: Atomic forces (eV/Ang): 1 0.181826 -0.122633 -0.154266 2 0.007098 -0.120614 0.040510 3 -0.118226 0.137379 0.055700 4 -0.137738 0.004324 0.031241 5 0.089958 0.086993 0.076773 6 0.119861 -0.005677 0.025292 7 -0.039539 -0.046584 0.059092 8 -0.005154 0.057311 0.044759 9 0.045071 0.004554 -0.076637 10 0.015518 -0.116457 0.019770 11 -0.007934 0.094090 0.038275 12 -0.009439 -0.047748 -0.056728 13 -0.020883 -0.071748 -0.015458 14 -0.006373 0.204008 -0.062545 15 0.011981 0.071237 -0.028612 16 0.028316 0.181105 -0.056178 17 -0.016745 0.060942 0.117748 18 -0.016686 -0.031598 -0.059459 19 0.065525 0.043802 -0.068039 20 -0.205942 -0.062242 -0.225523 21 -0.072792 0.077292 -0.090751 22 0.222198 -0.075853 -0.135458 23 0.018198 0.143173 -0.108685 24 0.019691 0.163226 0.007709 25 0.002234 -0.060732 0.032633 26 0.040452 -0.003706 0.009306 27 -0.015897 -0.064854 0.034581 28 -0.041060 0.008453 0.008920 29 0.001428 -0.023479 -0.209354 30 -0.004174 0.046267 0.022848 31 0.073961 -0.091164 -0.065185 32 0.063911 0.021651 -0.094761 33 -0.082071 -0.094160 -0.084234 34 -0.044931 0.014048 -0.087496 35 -0.020339 0.013155 0.073656 36 -0.011229 -0.118385 0.094868 37 0.007843 -0.026802 0.019304 38 -0.001631 0.061443 0.046192 39 0.041442 -0.024856 0.024032 40 0.010773 -0.058151 -0.018154 41 -0.041342 -0.025392 0.016749 42 -0.001015 -0.043515 -0.005885 43 -0.015107 -0.026354 -0.005510 44 -0.069670 0.045397 0.009701 45 0.007288 -0.008364 -0.019815 46 0.004794 -0.112765 0.043204 47 0.012400 -0.000028 0.025126 48 0.064748 0.042413 0.027191 49 -0.005259 -0.024573 0.596906 50 -0.003196 -0.038333 0.302973 51 -0.020524 -0.021202 0.168881 52 0.013223 0.042962 0.876563 53 0.025105 -0.026128 0.165292 54 -0.008927 0.033565 0.868864 55 -0.071012 0.142899 0.665059 56 0.112135 -0.100606 0.406325 57 0.068601 0.141556 0.640469 58 -0.119434 -0.114636 0.408322 59 -0.000362 -0.021486 0.747891 60 -0.000362 -0.039260 0.118720 61 -0.005689 -0.064771 0.040215 62 0.005434 0.075021 -0.212334 63 -0.016668 -0.129988 -0.095189 64 0.001474 0.081383 -0.071726 65 0.031022 -0.132095 -0.088060 66 0.002041 0.086214 -0.063265 67 -0.001894 -0.116157 -0.214838 68 -0.003292 0.144522 -0.124985 69 0.020585 -0.104536 -0.277948 70 0.062557 0.098191 -0.103543 71 -0.015012 -0.095759 -0.287861 72 -0.056823 0.115691 -0.115216 73 0.000456 0.034060 0.038042 74 -0.002430 -0.025070 0.054879 75 0.009153 0.036698 0.007678 76 0.006058 -0.014447 0.070270 77 -0.005036 0.036103 0.001555 78 0.001272 -0.017647 0.058109 79 0.000637 0.017574 0.112286 80 0.001070 -0.022968 0.023306 81 -0.005368 0.017624 0.108131 82 -0.004787 -0.018335 0.038350 83 0.007356 0.016699 0.114635 84 0.005289 -0.022168 0.048244 85 0.011038 0.006003 0.048975 86 -0.000029 0.065752 0.048649 87 -0.002701 0.005236 0.061119 88 -0.004757 0.072639 0.050958 89 -0.010468 0.004278 0.054349 90 0.001810 0.064633 0.051509 91 0.000709 -0.007998 -0.153438 92 0.005438 -0.024740 -0.116377 93 0.000971 -0.006129 -0.162159 94 0.002088 -0.034321 -0.126457 95 -0.002612 -0.011465 -0.161853 96 -0.008060 -0.019736 -0.113920 97 0.000399 0.031860 0.167154 98 0.001289 0.011290 0.168961 99 -0.002303 0.031640 0.170740 100 -0.000041 0.013690 0.170252 101 0.002442 0.030456 0.170751 102 0.000383 0.013161 0.171217 103 0.001986 -0.021585 0.037484 104 0.001917 -0.017352 0.022562 105 -0.000841 -0.021128 0.037545 106 0.000686 -0.017837 0.015989 107 -0.000730 -0.020175 0.038343 108 -0.001391 -0.017094 0.019181 109 -0.001417 -0.174437 -0.171018 110 -0.000458 -0.159876 -0.177034 111 0.001235 -0.173573 -0.171204 112 0.000219 -0.159328 -0.176377 113 -0.000893 -0.171256 -0.174327 114 -0.000685 -0.160922 -0.176331 115 -0.000437 0.062307 -0.209484 116 0.000519 0.073838 -0.202973 117 -0.000199 0.061956 -0.208382 118 -0.002233 0.072153 -0.204164 119 0.000331 0.058578 -0.209553 120 -0.000152 0.074053 -0.201483 121 0.000221 0.069350 -0.340980 122 0.000039 0.064070 -0.338781 123 0.000004 0.069777 -0.335423 124 0.000235 0.065548 -0.335128 125 -0.000328 0.068757 -0.348950 126 -0.000045 0.062768 -0.350161 127 0.000061 -0.029771 -0.205543 128 0.000015 -0.030524 -0.208109 129 0.000035 -0.030649 -0.210549 130 -0.000049 -0.030846 -0.210233 131 -0.000082 -0.028659 -0.197244 132 -0.000032 -0.028914 -0.196506 133 -0.160268 -0.046599 -0.018564 134 0.090428 -0.089694 0.026765 ---------------------------------------- Tot 0.101279 -0.311817 -0.576757 ---------------------------------------- Max 0.876563 Res 0.134098 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.225523 constrained Stress-tensor-Voigt (kbar): -19.30 -17.37 -7.55 0.05 -0.30 -0.00 (Free)E + p*V (eV/cell) -118040.9989 Target enthalpy (eV/cell) -118089.7698 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 2.031 0.465 0.037 0.191 0.248 0.207 0.116 0.070 0.111 0.143 0.114 0.060 0.118 0.152 134 2.091 0.517 0.035 0.208 0.246 0.199 0.118 0.073 0.118 0.147 0.105 0.067 0.114 0.143 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.768 1.794 -0.014 1.755 1.751 1.734 -0.095 -0.083 -0.098 0.006 0.004 0.003 0.005 0.006 2 6.795 1.840 -0.030 1.654 1.925 1.683 -0.077 -0.149 -0.080 0.006 0.006 0.003 0.006 0.007 3 6.744 1.815 -0.018 1.728 1.738 1.718 -0.093 -0.080 -0.093 0.006 0.004 0.003 0.006 0.008 4 6.770 1.872 -0.039 1.701 1.821 1.666 -0.087 -0.128 -0.070 0.007 0.008 0.007 0.007 0.005 5 6.750 1.817 -0.020 1.730 1.742 1.723 -0.094 -0.081 -0.095 0.006 0.004 0.003 0.006 0.008 6 6.771 1.874 -0.039 1.702 1.819 1.667 -0.086 -0.128 -0.070 0.007 0.008 0.007 0.007 0.005 7 6.759 1.824 -0.024 1.755 1.753 1.706 -0.107 -0.086 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.782 1.863 -0.037 1.649 1.854 1.714 -0.072 -0.135 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.765 1.793 -0.014 1.756 1.752 1.726 -0.095 -0.084 -0.096 0.006 0.004 0.003 0.005 0.006 10 6.795 1.841 -0.030 1.654 1.924 1.683 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.006 11 6.778 1.863 -0.036 1.691 1.859 1.663 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.008 0.006 12 6.777 1.823 -0.025 1.753 1.745 1.735 -0.108 -0.084 -0.093 0.009 0.008 0.004 0.004 0.007 25 6.809 1.858 -0.042 1.790 1.710 1.768 -0.109 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.786 1.860 -0.039 1.733 1.762 1.738 -0.097 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 27 6.807 1.858 -0.042 1.789 1.710 1.767 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.787 1.859 -0.039 1.733 1.762 1.739 -0.097 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.791 1.727 1.766 -0.112 -0.096 -0.104 0.006 0.008 0.006 0.008 0.007 30 6.797 1.860 -0.041 1.745 1.748 1.758 -0.099 -0.106 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.784 1.861 -0.040 1.759 1.733 1.736 -0.101 -0.103 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.817 1.859 -0.044 1.769 1.730 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.007 0.006 33 6.784 1.862 -0.040 1.759 1.733 1.736 -0.101 -0.103 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.816 1.859 -0.044 1.769 1.729 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.007 0.006 35 6.815 1.862 -0.045 1.784 1.730 1.764 -0.110 -0.098 -0.104 0.007 0.007 0.005 0.007 0.007 36 6.787 1.858 -0.039 1.750 1.725 1.763 -0.098 -0.102 -0.101 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.773 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.825 1.855 -0.043 1.769 1.757 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.043 1.779 1.754 1.773 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.755 1.773 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.763 1.753 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.822 1.856 -0.043 1.768 1.757 1.765 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.762 1.754 1.763 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 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 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.765 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.771 -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 11.142 0.318 0.260 1.973 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.213 0.231 0.211 14 11.204 0.350 0.237 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.235 0.243 15 11.144 0.319 0.259 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.212 16 11.205 0.350 0.237 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.235 0.243 17 11.177 0.309 0.303 1.982 1.966 1.967 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.208 18 11.191 0.366 0.228 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.235 0.254 19 11.191 0.383 0.214 1.975 1.982 1.974 1.983 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.231 0.212 20 11.176 0.299 0.317 1.976 1.976 1.967 1.967 1.974 0.004 0.006 0.009 0.008 0.005 0.204 0.232 0.230 21 11.191 0.384 0.213 1.975 1.982 1.974 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.212 22 11.177 0.296 0.319 1.975 1.977 1.967 1.967 1.974 0.004 0.006 0.009 0.008 0.005 0.205 0.233 0.231 23 11.175 0.332 0.294 1.982 1.963 1.967 1.981 1.968 0.007 0.008 0.009 0.007 0.004 0.226 0.232 0.195 24 11.213 0.376 0.232 1.971 1.982 1.976 1.978 1.975 0.006 0.004 0.008 0.006 0.006 0.202 0.235 0.257 37 11.195 0.381 0.211 1.978 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.230 0.230 0.229 38 11.210 0.375 0.220 1.977 1.980 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.229 0.234 0.237 39 11.172 0.340 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.231 0.228 40 11.234 0.437 0.184 1.976 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.226 0.235 41 11.171 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.228 42 11.233 0.437 0.184 1.976 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.225 0.236 43 11.199 0.389 0.208 1.977 1.979 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 44 11.215 0.376 0.221 1.978 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.239 0.235 0.231 45 11.218 0.389 0.214 1.979 1.979 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.176 0.345 0.232 1.977 1.978 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.232 0.229 0.227 47 11.199 0.390 0.207 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.227 0.235 48 11.216 0.377 0.221 1.978 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.239 0.235 0.231 61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.177 0.327 0.241 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.235 0.234 63 11.178 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.234 0.231 64 11.161 0.318 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.228 0.232 65 11.178 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.234 0.231 66 11.162 0.319 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.228 0.232 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.231 69 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 0.231 0.231 0.227 70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.231 71 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.227 72 11.176 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 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 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 347 MB siesta: ============================== Begin CG move = 35 ============================== outcoor: Atomic coordinates (fractional): 0.46329570 0.42657598 0.38082623 2 1 O 0.48930592 0.91186780 0.37974552 2 2 O 0.97123288 0.17963918 0.38186903 2 3 O 0.98285451 0.65949967 0.38280865 2 4 O 0.66452739 0.17927695 0.38193556 2 5 O 0.65202967 0.65962887 0.38283006 2 6 O 0.81747496 0.39531827 0.38385258 2 7 O 0.81779219 0.91624635 0.38111441 2 8 O 0.17237888 0.42670930 0.38100309 2 9 O 0.14638268 0.91177055 0.37998471 2 10 O 0.31795320 0.16178760 0.38299791 2 11 O 0.31812812 0.65258069 0.38051522 2 12 O 0.62770741 0.34983790 0.36497942 3 13 Zn 0.65554882 0.82766987 0.37017490 3 14 Zn 1.00649404 0.35457436 0.36511775 3 15 Zn 0.98026636 0.82783674 0.37021405 3 16 Zn 0.31758721 0.30124270 0.36175603 3 17 Zn 0.31777347 0.83981482 0.37003988 3 18 Zn 0.48386570 0.07765987 0.37168037 3 19 Zn 0.50567037 0.61544784 0.36020515 3 20 Zn 0.15147129 0.07765658 0.37182073 3 21 Zn 0.13015626 0.61548384 0.36048223 3 22 Zn 0.81774480 0.05744172 0.36086591 3 23 Zn 0.81735955 0.58537974 0.36984853 3 24 Zn 0.64885502 0.33269755 0.32449251 2 25 O 0.65206067 0.82754730 0.32455989 2 26 O 0.98653877 0.33348980 0.32464706 2 27 O 0.98341903 0.82780210 0.32467219 2 28 O 0.31767356 0.32806684 0.32215555 2 29 O 0.31768408 0.82888700 0.32578011 2 30 O 0.48468141 0.08423976 0.32639659 2 31 O 0.48409885 0.58297403 0.32103762 2 32 O 0.15111747 0.08413271 0.32654348 2 33 O 0.15135014 0.58290820 0.32125120 2 34 O 0.81776908 0.08538825 0.32092484 2 35 O 0.81749240 0.57703018 0.32566189 2 36 O 0.81766046 0.41320909 0.30926944 3 37 Zn 0.81773228 0.91044644 0.30929349 3 38 Zn 0.15143553 0.41364292 0.30847807 3 39 Zn 0.15033125 0.91370572 0.31144643 3 40 Zn 0.48394466 0.41356507 0.30850386 3 41 Zn 0.48504055 0.91355917 0.31143992 3 42 Zn 0.64272809 0.16334112 0.30849251 3 43 Zn 0.66006941 0.66491934 0.30785057 3 44 Zn 0.31767548 0.15425059 0.30878087 3 45 Zn 0.31755203 0.67205778 0.30734213 3 46 Zn 0.99290711 0.16340117 0.30875895 3 47 Zn 0.97547560 0.66490932 0.30818671 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 0.31856461 0.50416712 0.39040052 1 133 Al 0.81790738 0.24342368 0.39313283 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.8965 D Electric field for dipole correction = -0.000000 0.000000 0.001353 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.7712 -118089.7800 -118089.7800 0.0016 -4.1609 Dipole moment in unit cell = 0.0000 -0.0000 -4.9159 D Electric field for dipole correction = -0.000000 0.000000 0.001359 Ry/Bohr/e siesta: 2 -118089.7712 -118089.7708 -118089.7708 0.0014 -4.1577 Dipole moment in unit cell = 0.0000 -0.0000 -4.9057 D Electric field for dipole correction = -0.000000 0.000000 0.001356 Ry/Bohr/e siesta: 3 -118089.7710 -118089.7753 -118089.7753 0.0006 -4.1594 Dipole moment in unit cell = 0.0000 -0.0000 -4.8928 D Electric field for dipole correction = -0.000000 0.000000 0.001352 Ry/Bohr/e siesta: 4 -118089.7711 -118089.7723 -118089.7723 0.0002 -4.1611 Dipole moment in unit cell = 0.0000 -0.0000 -4.8924 D Electric field for dipole correction = -0.000000 0.000000 0.001352 Ry/Bohr/e siesta: E_KS(eV) = -118089.7721 siesta: Atomic forces (eV/Ang): 1 0.158607 -0.112138 -0.145633 2 0.001673 -0.108930 0.041033 3 -0.096874 0.124412 0.052447 4 -0.109307 0.018672 0.020917 5 0.076125 0.078596 0.074478 6 0.090365 0.008893 0.009268 7 -0.036167 -0.036827 0.055692 8 -0.003654 0.078187 0.041201 9 0.032571 -0.002927 -0.076852 10 0.017714 -0.102931 0.023790 11 -0.008603 0.077135 0.039132 12 -0.009731 -0.036457 -0.054134 13 0.006289 -0.082238 -0.012739 14 -0.009607 0.174256 -0.054301 15 -0.015885 0.081484 -0.024680 16 0.029165 0.154520 -0.053355 17 -0.014196 0.065196 0.108363 18 -0.013132 -0.033581 -0.060701 19 0.058061 0.044703 -0.062231 20 -0.185319 -0.064469 -0.195822 21 -0.060465 0.074937 -0.092916 22 0.192589 -0.075575 -0.117173 23 0.015908 0.140576 -0.091428 24 0.012506 0.157297 0.006501 25 -0.000414 -0.061166 0.025282 26 0.037626 0.000543 0.011732 27 -0.012575 -0.065589 0.029686 28 -0.037365 0.010677 0.012003 29 0.000443 -0.022755 -0.193163 30 -0.004493 0.034596 0.024397 31 0.066112 -0.089947 -0.057584 32 0.059266 0.011833 -0.105178 33 -0.076524 -0.091163 -0.076649 34 -0.043041 0.007035 -0.095382 35 -0.016930 0.016240 0.067269 36 -0.009145 -0.118315 0.091212 37 0.006752 -0.021051 0.020616 38 -0.002395 0.063975 0.048301 39 0.037988 -0.023460 0.022737 40 0.007448 -0.066488 -0.025309 41 -0.040480 -0.024844 0.018477 42 0.000206 -0.050901 -0.012510 43 -0.011719 -0.025670 -0.013098 44 -0.031830 0.047262 0.003776 45 0.003133 -0.047910 -0.024935 46 0.003465 -0.101852 0.038348 47 0.008927 -0.000249 0.014049 48 0.032465 0.038683 0.025873 49 -0.005115 -0.025395 0.597744 50 -0.003324 -0.038309 0.300907 51 -0.020921 -0.020361 0.170362 52 0.013174 0.043796 0.875938 53 0.025400 -0.025163 0.168099 54 -0.008729 0.034505 0.868438 55 -0.070865 0.143188 0.666937 56 0.109980 -0.101262 0.403691 57 0.068364 0.141812 0.644314 58 -0.117400 -0.115273 0.406083 59 -0.000184 -0.019394 0.745852 60 -0.000187 -0.039889 0.122533 61 -0.005297 -0.064897 0.040233 62 0.005329 0.075473 -0.210755 63 -0.016485 -0.131177 -0.094999 64 0.001799 0.082187 -0.073420 65 0.030472 -0.133022 -0.087647 66 0.001749 0.087056 -0.064805 67 -0.001889 -0.116513 -0.215902 68 -0.003218 0.145828 -0.124026 69 0.019555 -0.105477 -0.278395 70 0.063170 0.098674 -0.102901 71 -0.013989 -0.096340 -0.288266 72 -0.057484 0.116094 -0.114506 73 0.000375 0.033858 0.037854 74 -0.002431 -0.024728 0.054945 75 0.009065 0.036832 0.007721 76 0.005967 -0.014541 0.070280 77 -0.004887 0.036185 0.001485 78 0.001343 -0.017736 0.058203 79 0.000664 0.017688 0.112667 80 0.001067 -0.023156 0.023126 81 -0.005106 0.017816 0.108004 82 -0.005014 -0.018522 0.038264 83 0.007091 0.016855 0.114603 84 0.005543 -0.022310 0.048161 85 0.010992 0.005947 0.049032 86 -0.000059 0.065859 0.048564 87 -0.002727 0.005008 0.060970 88 -0.004749 0.072739 0.050797 89 -0.010394 0.004217 0.054316 90 0.001825 0.064737 0.051435 91 0.000597 -0.007928 -0.153572 92 0.005410 -0.024823 -0.116246 93 0.000990 -0.006088 -0.162135 94 0.002087 -0.034328 -0.126406 95 -0.002521 -0.011368 -0.162000 96 -0.008033 -0.019842 -0.113791 97 0.000409 0.031888 0.167092 98 0.001290 0.011260 0.168865 99 -0.002292 0.031620 0.170620 100 -0.000074 0.013675 0.170224 101 0.002411 0.030437 0.170646 102 0.000413 0.013128 0.171190 103 0.001976 -0.021574 0.037397 104 0.001929 -0.017334 0.022484 105 -0.000858 -0.021130 0.037496 106 0.000687 -0.017765 0.015876 107 -0.000697 -0.020173 0.038294 108 -0.001408 -0.017035 0.019059 109 -0.001401 -0.174530 -0.170953 110 -0.000454 -0.159886 -0.176981 111 0.001217 -0.173670 -0.171128 112 0.000218 -0.159338 -0.176328 113 -0.000889 -0.171349 -0.174257 114 -0.000688 -0.160961 -0.176301 115 -0.000457 0.062310 -0.209414 116 0.000518 0.073910 -0.202938 117 -0.000180 0.061961 -0.208321 118 -0.002238 0.072222 -0.204127 119 0.000331 0.058591 -0.209523 120 -0.000154 0.074123 -0.201433 121 0.000223 0.069261 -0.341639 122 0.000042 0.063961 -0.339437 123 0.000004 0.069694 -0.336095 124 0.000233 0.065428 -0.335764 125 -0.000315 0.068662 -0.349610 126 -0.000056 0.062655 -0.350810 127 0.000062 -0.029665 -0.204783 128 0.000013 -0.030421 -0.207344 129 0.000035 -0.030547 -0.209785 130 -0.000049 -0.030743 -0.209469 131 -0.000083 -0.028553 -0.196483 132 -0.000029 -0.028811 -0.195741 133 -0.133777 -0.048934 -0.028322 134 0.081280 -0.093315 0.030520 ---------------------------------------- Tot 0.073745 -0.370161 -0.574630 ---------------------------------------- Max 0.875938 Res 0.132796 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.195822 constrained Stress-tensor-Voigt (kbar): -19.34 -17.37 -7.54 0.05 -0.31 -0.00 (Free)E + p*V (eV/cell) -118040.9631 Target enthalpy (eV/cell) -118089.7721 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 2.030 0.464 0.037 0.192 0.248 0.207 0.116 0.070 0.110 0.143 0.114 0.060 0.118 0.152 134 2.090 0.516 0.035 0.208 0.246 0.199 0.118 0.073 0.118 0.147 0.105 0.067 0.114 0.143 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.768 1.794 -0.014 1.755 1.751 1.734 -0.095 -0.083 -0.098 0.006 0.004 0.003 0.005 0.006 2 6.795 1.840 -0.030 1.654 1.925 1.683 -0.077 -0.149 -0.080 0.006 0.006 0.003 0.006 0.007 3 6.744 1.815 -0.018 1.729 1.739 1.719 -0.093 -0.080 -0.094 0.006 0.004 0.003 0.006 0.008 4 6.770 1.872 -0.039 1.701 1.821 1.666 -0.087 -0.128 -0.070 0.007 0.008 0.007 0.007 0.005 5 6.750 1.817 -0.020 1.730 1.742 1.723 -0.094 -0.081 -0.095 0.006 0.004 0.003 0.006 0.008 6 6.771 1.874 -0.039 1.702 1.819 1.667 -0.086 -0.128 -0.070 0.007 0.008 0.007 0.007 0.005 7 6.759 1.824 -0.024 1.755 1.753 1.706 -0.107 -0.086 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.782 1.863 -0.037 1.649 1.854 1.714 -0.072 -0.135 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.765 1.793 -0.014 1.756 1.752 1.727 -0.095 -0.084 -0.096 0.006 0.004 0.003 0.005 0.006 10 6.794 1.841 -0.030 1.654 1.924 1.683 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.006 11 6.778 1.863 -0.036 1.691 1.859 1.663 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.008 0.006 12 6.777 1.823 -0.025 1.754 1.745 1.735 -0.109 -0.084 -0.093 0.009 0.008 0.004 0.004 0.007 25 6.809 1.858 -0.042 1.790 1.710 1.768 -0.109 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.786 1.860 -0.039 1.733 1.762 1.739 -0.097 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 27 6.807 1.858 -0.042 1.789 1.710 1.767 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.787 1.859 -0.039 1.733 1.762 1.739 -0.097 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.791 1.727 1.766 -0.112 -0.097 -0.104 0.006 0.008 0.006 0.008 0.007 30 6.797 1.860 -0.041 1.745 1.748 1.758 -0.099 -0.106 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.784 1.861 -0.040 1.759 1.733 1.736 -0.101 -0.103 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.817 1.859 -0.044 1.769 1.730 1.784 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.006 33 6.784 1.862 -0.040 1.759 1.733 1.736 -0.101 -0.103 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.817 1.859 -0.044 1.769 1.729 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.007 0.006 35 6.815 1.862 -0.045 1.784 1.730 1.764 -0.110 -0.098 -0.104 0.007 0.007 0.005 0.007 0.007 36 6.786 1.858 -0.039 1.750 1.725 1.762 -0.098 -0.102 -0.101 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.773 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.825 1.855 -0.043 1.769 1.757 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.043 1.779 1.754 1.773 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.755 1.773 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.808 1.855 -0.040 1.756 1.754 1.758 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.763 1.753 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.822 1.856 -0.043 1.768 1.757 1.765 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.762 1.754 1.763 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.770 -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 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.765 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.771 -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 11.142 0.317 0.260 1.973 1.980 1.970 1.975 1.975 0.006 0.007 0.008 0.008 0.007 0.213 0.231 0.211 14 11.205 0.350 0.237 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.235 0.243 15 11.144 0.319 0.259 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.212 16 11.205 0.350 0.237 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.235 0.243 17 11.177 0.309 0.303 1.982 1.966 1.967 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.208 18 11.191 0.366 0.228 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.235 0.254 19 11.192 0.384 0.214 1.975 1.982 1.974 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.231 0.212 20 11.176 0.299 0.317 1.976 1.976 1.967 1.967 1.974 0.004 0.006 0.009 0.008 0.005 0.204 0.232 0.231 21 11.191 0.385 0.213 1.975 1.982 1.974 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.212 22 11.177 0.296 0.319 1.975 1.977 1.967 1.967 1.974 0.004 0.006 0.009 0.008 0.005 0.205 0.233 0.231 23 11.175 0.333 0.294 1.982 1.963 1.967 1.981 1.968 0.007 0.008 0.009 0.007 0.004 0.226 0.232 0.195 24 11.213 0.376 0.232 1.971 1.982 1.976 1.978 1.974 0.006 0.004 0.008 0.006 0.006 0.202 0.235 0.257 37 11.195 0.381 0.211 1.978 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.230 0.230 0.229 38 11.209 0.374 0.220 1.977 1.980 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.229 0.234 0.237 39 11.172 0.340 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.231 0.228 40 11.233 0.437 0.184 1.976 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.226 0.235 41 11.171 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.228 42 11.233 0.437 0.184 1.976 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.225 0.235 43 11.199 0.389 0.208 1.977 1.979 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 44 11.215 0.376 0.221 1.978 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.239 0.235 0.231 45 11.218 0.389 0.214 1.979 1.979 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.176 0.345 0.232 1.977 1.978 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.232 0.229 0.227 47 11.200 0.390 0.208 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.227 0.235 48 11.215 0.377 0.220 1.978 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.239 0.235 0.231 61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.177 0.327 0.241 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.235 0.234 63 11.178 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.234 0.231 64 11.161 0.318 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.228 0.232 65 11.178 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.234 0.231 66 11.162 0.319 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.228 0.232 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.231 69 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 0.231 0.231 0.227 70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.230 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 0.231 0.231 0.227 72 11.176 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 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 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 cgvc: Finished line minimization 13. Mean atomic displacement = 0.0132 * Maximum dynamic memory allocated = 347 MB siesta: ============================== Begin CG move = 36 ============================== outcoor: Atomic coordinates (fractional): 0.46427067 0.42590020 0.38051723 2 1 O 0.48913227 0.91152270 0.37989370 2 2 O 0.97131014 0.18013638 0.38197337 2 3 O 0.98288477 0.66007022 0.38285930 2 4 O 0.66454135 0.17944919 0.38210056 2 5 O 0.65171044 0.66014666 0.38277855 2 6 O 0.81718717 0.39513072 0.38398969 2 7 O 0.81786152 0.91780851 0.38129568 2 8 O 0.17220016 0.42655183 0.38079644 2 9 O 0.14662705 0.91149967 0.38014178 2 10 O 0.31785981 0.16170741 0.38311576 2 11 O 0.31808173 0.65276453 0.38040067 2 12 O 0.62888913 0.34874236 0.36485503 3 13 Zn 0.65556245 0.82831818 0.37043597 3 14 Zn 1.00499199 0.35581365 0.36500867 3 15 Zn 0.98045025 0.82838925 0.37039759 3 16 Zn 0.31750829 0.30125887 0.36190542 3 17 Zn 0.31773010 0.83954840 0.36998585 3 18 Zn 0.48390194 0.07786491 0.37168933 3 19 Zn 0.50482645 0.61472015 0.35991669 3 20 Zn 0.15147651 0.07795938 0.37166165 3 21 Zn 0.13087535 0.61482535 0.36029787 3 22 Zn 0.81787880 0.05862623 0.36080915 3 23 Zn 0.81730878 0.58651156 0.36996891 3 24 Zn 0.64874219 0.33214148 0.32437303 2 25 O 0.65236773 0.82769196 0.32473104 2 26 O 0.98653333 0.33295748 0.32455117 2 27 O 0.98314991 0.82792565 0.32482416 2 28 O 0.31767046 0.32753295 0.32203303 2 29 O 0.31764705 0.82843601 0.32588679 2 30 O 0.48491256 0.08328441 0.32643153 2 31 O 0.48481463 0.58281689 0.32072632 2 32 O 0.15066885 0.08326272 0.32653209 2 33 O 0.15057019 0.58285507 0.32099710 2 34 O 0.81779826 0.08570850 0.32096985 2 35 O 0.81755445 0.57600051 0.32593342 2 36 O 0.81769269 0.41310375 0.30927984 3 37 Zn 0.81767659 0.91086832 0.30939596 3 38 Zn 0.15182340 0.41342945 0.30851576 3 39 Zn 0.15027792 0.91269688 0.31137275 3 40 Zn 0.48352901 0.41333287 0.30851620 3 41 Zn 0.48512541 0.91263570 0.31137034 3 42 Zn 0.64243842 0.16311085 0.30843712 3 43 Zn 0.66145339 0.66550480 0.30788422 3 44 Zn 0.31768892 0.15278236 0.30879225 3 45 Zn 0.31752808 0.67153556 0.30734907 3 46 Zn 0.99312068 0.16325503 0.30867946 3 47 Zn 0.97422479 0.66540150 0.30824875 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 0.31805395 0.50393006 0.39009877 1 133 Al 0.81845855 0.24234692 0.39324947 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.8521 D Electric field for dipole correction = -0.000000 0.000000 0.001341 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.7967 -118089.7285 -118089.7285 0.0253 -4.1771 Dipole moment in unit cell = 0.0000 -0.0000 -5.4331 D Electric field for dipole correction = -0.000000 0.000000 0.001502 Ry/Bohr/e siesta: 2 -118089.8027 -118089.7801 -118089.7801 0.0072 -4.0916 Dipole moment in unit cell = 0.0000 -0.0000 -5.1782 D Electric field for dipole correction = -0.000000 0.000000 0.001431 Ry/Bohr/e siesta: 3 -118089.7916 -118089.7618 -118089.7618 0.0106 -4.1283 Dipole moment in unit cell = 0.0000 -0.0000 -4.9157 D Electric field for dipole correction = -0.000000 0.000000 0.001359 Ry/Bohr/e siesta: 4 -118089.7917 -118089.7804 -118089.7804 0.0035 -4.1573 Dipole moment in unit cell = 0.0000 -0.0000 -4.8841 D Electric field for dipole correction = -0.000000 0.000000 0.001350 Ry/Bohr/e siesta: 5 -118089.7919 -118089.7832 -118089.7832 0.0025 -4.1608 Dipole moment in unit cell = 0.0000 -0.0000 -4.9685 D Electric field for dipole correction = -0.000000 0.000000 0.001373 Ry/Bohr/e siesta: 6 -118089.7909 -118089.7888 -118089.7888 0.0007 -4.1527 Dipole moment in unit cell = 0.0000 -0.0000 -4.9683 D Electric field for dipole correction = -0.000000 0.000000 0.001373 Ry/Bohr/e siesta: 7 -118089.7910 -118089.7891 -118089.7891 0.0006 -4.1529 Dipole moment in unit cell = 0.0000 -0.0000 -4.9555 D Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e siesta: 8 -118089.7911 -118089.7899 -118089.7899 0.0003 -4.1554 Dipole moment in unit cell = 0.0000 -0.0000 -4.9618 D Electric field for dipole correction = -0.000000 0.000000 0.001371 Ry/Bohr/e siesta: E_KS(eV) = -118089.7905 siesta: Atomic forces (eV/Ang): 1 -0.168768 0.069717 -0.062130 2 -0.055789 0.030544 0.022302 3 0.082835 0.026534 -0.030816 4 0.105110 -0.064897 -0.105177 5 0.041132 0.004398 0.040513 6 -0.097375 -0.058707 -0.099844 7 -0.008816 -0.138507 0.063961 8 0.010406 0.057385 0.005991 9 -0.007531 -0.023147 -0.095251 10 0.056709 0.044319 -0.012470 11 -0.005158 0.067346 0.016021 12 -0.007277 -0.149839 -0.049307 13 -0.035805 -0.023647 -0.025405 14 0.059040 0.099570 -0.042817 15 0.099340 -0.056706 -0.007408 16 -0.037163 0.106558 -0.031001 17 0.014756 0.024891 -0.083894 18 0.000266 0.025880 -0.012304 19 0.049349 -0.084040 -0.032040 20 0.130950 0.103384 -0.095020 21 -0.073476 -0.076035 0.003466 22 -0.121480 0.132478 -0.078994 23 0.001465 0.014683 -0.050518 24 -0.003838 0.083163 -0.016751 25 0.000662 -0.052955 0.018201 26 0.036335 -0.012758 -0.018747 27 0.003084 -0.043627 0.048224 28 -0.041384 0.000079 -0.008752 29 -0.007964 -0.094786 -0.051805 30 0.001525 0.016835 -0.033740 31 0.051228 -0.085121 -0.071911 32 0.027376 0.045531 -0.104665 33 -0.039333 -0.099842 -0.087371 34 -0.009158 0.023518 -0.051429 35 -0.020542 0.025694 0.002066 36 -0.011545 -0.031162 0.018187 37 -0.008290 -0.050559 -0.005678 38 0.006444 0.026065 -0.005667 39 -0.026371 -0.035853 -0.007346 40 0.005441 0.036807 0.009179 41 0.034103 -0.031399 -0.002016 42 -0.000214 0.048112 0.025888 43 -0.006146 -0.020010 -0.016593 44 -0.168001 0.048177 0.011780 45 0.002207 0.213800 -0.016340 46 0.003606 -0.017784 0.016302 47 -0.000409 0.004814 0.025715 48 0.138944 0.033897 0.029788 49 -0.004831 -0.021351 0.598358 50 -0.003065 -0.037046 0.338818 51 -0.022562 -0.024250 0.166607 52 0.015387 0.035262 0.879376 53 0.026105 -0.030072 0.149882 54 -0.010880 0.025773 0.872213 55 -0.071188 0.131937 0.652182 56 0.126727 -0.088945 0.425142 57 0.068446 0.133426 0.626098 58 -0.133194 -0.103736 0.434857 59 -0.000727 -0.044644 0.754324 60 -0.001706 -0.027751 0.119169 61 -0.007147 -0.065086 0.035912 62 0.006697 0.068543 -0.218696 63 -0.017591 -0.121338 -0.100824 64 0.001382 0.071607 -0.059334 65 0.033281 -0.124075 -0.093521 66 0.001072 0.077394 -0.052265 67 -0.001538 -0.109518 -0.204851 68 -0.003098 0.132814 -0.133763 69 0.026047 -0.094375 -0.272726 70 0.054815 0.093109 -0.110398 71 -0.020865 -0.087102 -0.280854 72 -0.049445 0.112011 -0.123125 73 0.000698 0.033526 0.039243 74 -0.002530 -0.024087 0.053802 75 0.009433 0.034232 0.009763 76 0.006983 -0.011885 0.069199 77 -0.005642 0.033786 0.004222 78 0.000475 -0.015359 0.056690 79 0.000489 0.015494 0.108339 80 0.001066 -0.021205 0.026404 81 -0.006107 0.015774 0.106423 82 -0.004009 -0.016925 0.040308 83 0.008209 0.015077 0.112565 84 0.004507 -0.020941 0.050367 85 0.010730 0.007988 0.047949 86 0.000058 0.063892 0.048597 87 -0.002510 0.008040 0.061117 88 -0.004855 0.070396 0.051197 89 -0.010346 0.006287 0.053704 90 0.001808 0.062786 0.051181 91 0.001278 -0.008535 -0.151553 92 0.005107 -0.024624 -0.118195 93 0.000860 -0.006509 -0.161180 94 0.002118 -0.034016 -0.127177 95 -0.003070 -0.012157 -0.159900 96 -0.007766 -0.019387 -0.115667 97 0.000375 0.031051 0.167305 98 0.001302 0.011851 0.169087 99 -0.002210 0.031013 0.170973 100 -0.000078 0.014209 0.170277 101 0.002386 0.029819 0.170907 102 0.000445 0.013666 0.171263 103 0.001988 -0.021452 0.037004 104 0.001914 -0.017368 0.023282 105 -0.000829 -0.020915 0.037017 106 0.000653 -0.017873 0.016699 107 -0.000800 -0.020004 0.037815 108 -0.001362 -0.017100 0.019921 109 -0.001427 -0.174107 -0.171151 110 -0.000409 -0.160322 -0.176834 111 0.001271 -0.173231 -0.171379 112 0.000165 -0.159781 -0.176151 113 -0.000919 -0.170937 -0.174420 114 -0.000679 -0.161350 -0.176140 115 -0.000429 0.062755 -0.209276 116 0.000496 0.073439 -0.203109 117 -0.000203 0.062380 -0.208152 118 -0.002226 0.071771 -0.204303 119 0.000328 0.059003 -0.209252 120 -0.000138 0.073702 -0.201683 121 0.000226 0.069043 -0.341922 122 0.000040 0.064077 -0.339713 123 -0.000003 0.069448 -0.336347 124 0.000231 0.065555 -0.336065 125 -0.000318 0.068426 -0.349883 126 -0.000030 0.062794 -0.351095 127 0.000059 -0.029620 -0.204385 128 0.000011 -0.030355 -0.206946 129 0.000036 -0.030503 -0.209385 130 -0.000050 -0.030672 -0.209075 131 -0.000082 -0.028507 -0.196086 132 -0.000027 -0.028742 -0.195342 133 0.203351 -0.084567 0.020234 134 -0.043740 0.204469 0.118288 ---------------------------------------- Tot 0.178908 -0.021905 -0.723666 ---------------------------------------- Max 0.879376 Res 0.132114 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.213800 constrained Stress-tensor-Voigt (kbar): -19.20 -17.30 -7.52 0.01 -0.38 -0.05 (Free)E + p*V (eV/cell) -118041.2529 Target enthalpy (eV/cell) -118089.7905 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 2.040 0.471 0.036 0.190 0.248 0.207 0.118 0.070 0.112 0.143 0.114 0.060 0.118 0.152 134 2.088 0.514 0.035 0.209 0.246 0.200 0.119 0.073 0.116 0.147 0.104 0.068 0.115 0.143 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.761 1.794 -0.013 1.750 1.752 1.726 -0.094 -0.084 -0.095 0.006 0.004 0.003 0.005 0.006 2 6.794 1.840 -0.030 1.655 1.924 1.682 -0.077 -0.148 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.747 1.815 -0.018 1.731 1.736 1.723 -0.093 -0.079 -0.095 0.006 0.004 0.003 0.006 0.008 4 6.768 1.872 -0.038 1.699 1.821 1.665 -0.086 -0.129 -0.070 0.007 0.007 0.007 0.007 0.005 5 6.752 1.818 -0.020 1.733 1.741 1.724 -0.095 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 6 6.770 1.873 -0.039 1.701 1.820 1.667 -0.086 -0.129 -0.071 0.007 0.007 0.007 0.007 0.005 7 6.756 1.825 -0.024 1.751 1.752 1.706 -0.106 -0.086 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.780 1.863 -0.037 1.648 1.852 1.714 -0.072 -0.135 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.767 1.795 -0.015 1.757 1.753 1.728 -0.096 -0.084 -0.097 0.006 0.004 0.004 0.005 0.006 10 6.793 1.841 -0.030 1.655 1.922 1.681 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.006 11 6.777 1.864 -0.036 1.691 1.856 1.663 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.008 0.006 12 6.775 1.823 -0.025 1.750 1.744 1.734 -0.107 -0.084 -0.092 0.009 0.008 0.004 0.004 0.007 25 6.810 1.858 -0.042 1.790 1.711 1.769 -0.109 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.785 1.860 -0.039 1.733 1.761 1.738 -0.096 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 27 6.808 1.858 -0.042 1.788 1.710 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.786 1.860 -0.039 1.733 1.761 1.739 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 29 6.817 1.858 -0.044 1.788 1.728 1.764 -0.111 -0.097 -0.104 0.006 0.008 0.006 0.008 0.007 30 6.797 1.860 -0.041 1.747 1.747 1.757 -0.099 -0.106 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.783 1.861 -0.039 1.760 1.732 1.735 -0.101 -0.103 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.818 1.860 -0.045 1.769 1.730 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.006 33 6.784 1.861 -0.040 1.760 1.732 1.736 -0.101 -0.103 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.817 1.859 -0.044 1.769 1.729 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.006 35 6.816 1.862 -0.045 1.785 1.729 1.765 -0.110 -0.097 -0.105 0.007 0.007 0.005 0.007 0.007 36 6.786 1.858 -0.039 1.748 1.724 1.766 -0.098 -0.102 -0.102 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.768 1.757 1.767 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.043 1.778 1.755 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.821 1.855 -0.042 1.764 1.754 1.768 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.764 1.753 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.821 1.856 -0.043 1.768 1.756 1.764 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.762 1.754 1.763 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.771 -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 1.770 -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 11.140 0.316 0.260 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.211 14 11.204 0.351 0.236 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.234 0.243 15 11.144 0.320 0.259 1.974 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.212 0.230 0.213 16 11.205 0.351 0.236 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.234 0.243 17 11.179 0.311 0.302 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.208 18 11.190 0.364 0.229 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.235 0.254 19 11.193 0.386 0.213 1.975 1.982 1.975 1.983 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.231 0.212 20 11.177 0.304 0.314 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.203 0.232 0.230 21 11.193 0.386 0.212 1.975 1.982 1.975 1.983 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.212 22 11.179 0.299 0.317 1.975 1.977 1.967 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.204 0.233 0.232 23 11.175 0.330 0.296 1.982 1.963 1.966 1.981 1.968 0.007 0.008 0.009 0.007 0.004 0.226 0.232 0.195 24 11.213 0.376 0.233 1.971 1.982 1.976 1.978 1.974 0.005 0.004 0.008 0.006 0.006 0.201 0.235 0.257 37 11.194 0.379 0.212 1.978 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.229 38 11.211 0.375 0.220 1.977 1.980 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.237 39 11.172 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.228 40 11.233 0.437 0.185 1.976 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.226 0.236 41 11.170 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.228 42 11.234 0.437 0.185 1.976 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.226 0.236 43 11.198 0.387 0.209 1.977 1.979 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.235 44 11.217 0.378 0.221 1.978 1.979 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.235 0.231 45 11.220 0.393 0.212 1.979 1.979 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.177 0.344 0.232 1.977 1.978 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.232 0.229 0.227 47 11.198 0.388 0.209 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.227 0.235 48 11.217 0.378 0.220 1.978 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.239 0.235 0.231 61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.178 0.327 0.241 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.235 0.234 63 11.178 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.160 0.318 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.232 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.234 0.231 66 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.228 0.232 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.227 70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.230 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 0.231 0.231 0.227 72 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 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 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 348 MB siesta: ============================== Begin CG move = 37 ============================== outcoor: Atomic coordinates (fractional): 0.46414998 0.42598386 0.38055548 2 1 O 0.48915377 0.91156542 0.37987535 2 2 O 0.97130058 0.18007484 0.38196046 2 3 O 0.98288103 0.65999959 0.38285303 2 4 O 0.66453962 0.17942787 0.38208014 2 5 O 0.65174996 0.66008257 0.38278493 2 6 O 0.81722279 0.39515393 0.38397271 2 7 O 0.81785294 0.91761513 0.38127324 2 8 O 0.17222228 0.42657133 0.38082202 2 9 O 0.14659680 0.91153320 0.38012233 2 10 O 0.31787137 0.16171733 0.38310117 2 11 O 0.31808747 0.65274177 0.38041485 2 12 O 0.62874285 0.34887798 0.36487042 3 13 Zn 0.65556077 0.82823793 0.37040365 3 14 Zn 1.00517793 0.35566024 0.36502217 3 15 Zn 0.98042748 0.82832086 0.37037487 3 16 Zn 0.31751806 0.30125687 0.36188693 3 17 Zn 0.31773547 0.83958138 0.36999254 3 18 Zn 0.48389746 0.07783953 0.37168822 3 19 Zn 0.50493092 0.61481023 0.35995240 3 20 Zn 0.15147587 0.07792189 0.37168134 3 21 Zn 0.13078634 0.61490686 0.36032069 3 22 Zn 0.81786222 0.05847960 0.36081618 3 23 Zn 0.81731506 0.58637145 0.36995400 3 24 Zn 0.64875616 0.33221032 0.32438782 2 25 O 0.65232972 0.82767405 0.32470985 2 26 O 0.98653401 0.33302338 0.32456304 2 27 O 0.98318323 0.82791036 0.32480534 2 28 O 0.31767085 0.32759904 0.32204820 2 29 O 0.31765163 0.82849184 0.32587358 2 30 O 0.48488395 0.08340267 0.32642720 2 31 O 0.48472602 0.58283634 0.32076486 2 32 O 0.15072439 0.08337042 0.32653350 2 33 O 0.15066674 0.58286165 0.32102855 2 34 O 0.81779465 0.08566886 0.32096428 2 35 O 0.81754677 0.57612797 0.32589981 2 36 O 0.81768870 0.41311679 0.30927855 3 37 Zn 0.81768348 0.91081610 0.30938328 3 38 Zn 0.15177539 0.41345587 0.30851109 3 39 Zn 0.15028453 0.91282176 0.31138187 3 40 Zn 0.48358046 0.41336162 0.30851468 3 41 Zn 0.48511491 0.91275002 0.31137895 3 42 Zn 0.64247428 0.16313936 0.30844398 3 43 Zn 0.66128207 0.66543233 0.30788005 3 44 Zn 0.31768726 0.15296411 0.30879085 3 45 Zn 0.31753104 0.67160020 0.30734821 3 46 Zn 0.99309424 0.16327312 0.30868930 3 47 Zn 0.97437962 0.66534058 0.30824107 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 0.31811717 0.50395941 0.39013612 1 133 Al 0.81839032 0.24248021 0.39323503 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.9628 D Electric field for dipole correction = -0.000000 0.000000 0.001372 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.7914 -118089.7982 -118089.7982 0.0217 -4.1531 Dipole moment in unit cell = 0.0000 -0.0000 -4.9026 D Electric field for dipole correction = -0.000000 0.000000 0.001355 Ry/Bohr/e siesta: 2 -118089.7919 -118089.7916 -118089.7916 0.0010 -4.1620 Dipole moment in unit cell = 0.0000 -0.0000 -4.9061 D Electric field for dipole correction = -0.000000 0.000000 0.001356 Ry/Bohr/e siesta: 3 -118089.7918 -118089.7916 -118089.7916 0.0009 -4.1615 Dipole moment in unit cell = 0.0000 -0.0000 -4.9634 D Electric field for dipole correction = -0.000000 0.000000 0.001372 Ry/Bohr/e siesta: 4 -118089.7913 -118089.7913 -118089.7913 0.0002 -4.1546 Dipole moment in unit cell = 0.0000 -0.0000 -4.9516 D Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e siesta: E_KS(eV) = -118089.7914 siesta: Atomic forces (eV/Ang): 1 -0.131415 0.048047 -0.073384 2 -0.049067 0.014416 0.023934 3 0.057899 0.040009 -0.020293 4 0.080809 -0.055720 -0.091373 5 0.046290 0.012563 0.044363 6 -0.075283 -0.050784 -0.086761 7 -0.014065 -0.129559 0.062469 8 0.008970 0.059321 0.008844 9 -0.001391 -0.019132 -0.093331 10 0.051687 0.027849 -0.009606 11 -0.005546 0.068433 0.017353 12 -0.007568 -0.137725 -0.051976 13 -0.028939 -0.035304 -0.021638 14 0.047531 0.111371 -0.046484 15 0.083686 -0.031290 -0.010069 16 -0.028160 0.113196 -0.036460 17 0.008400 0.030123 -0.057002 18 -0.001784 0.018616 -0.018620 19 0.049633 -0.069279 -0.034969 20 0.094331 0.084994 -0.110445 21 -0.071513 -0.056780 -0.006893 22 -0.081170 0.105937 -0.094413 23 0.003126 0.036615 -0.059482 24 -0.001992 0.095615 -0.012683 25 0.001022 -0.054121 0.019386 26 0.036812 -0.010979 -0.014741 27 0.000887 -0.046045 0.046197 28 -0.041086 0.001167 -0.006718 29 -0.006876 -0.085601 -0.066502 30 0.001011 0.018632 -0.027243 31 0.052763 -0.086322 -0.070223 32 0.029324 0.041276 -0.102563 33 -0.043603 -0.098944 -0.086152 34 -0.013018 0.021538 -0.054915 35 -0.020002 0.024552 0.009918 36 -0.010444 -0.039421 0.026962 37 -0.006671 -0.047188 -0.002399 38 0.005856 0.028681 -0.000141 39 -0.020445 -0.033385 -0.005556 40 0.006265 0.023068 0.007461 41 0.023042 -0.033643 0.000467 42 0.000680 0.026634 0.023108 43 -0.008835 -0.019853 -0.015846 44 -0.153419 0.041302 0.010426 45 0.005111 0.181420 -0.021112 46 0.003198 -0.027341 0.017732 47 0.000959 0.005422 0.027583 48 0.125031 0.032695 0.033031 49 -0.004801 -0.021535 0.598801 50 -0.003160 -0.037401 0.335074 51 -0.022233 -0.023716 0.167612 52 0.015089 0.035884 0.879342 53 0.025804 -0.029415 0.152524 54 -0.010572 0.026467 0.872139 55 -0.071264 0.132938 0.654292 56 0.125362 -0.089838 0.423063 57 0.068523 0.134139 0.628675 58 -0.131857 -0.104659 0.432111 59 -0.000649 -0.042116 0.753677 60 -0.001573 -0.029012 0.119990 61 -0.006912 -0.064935 0.036216 62 0.006492 0.069253 -0.218223 63 -0.017436 -0.122424 -0.100240 64 0.001473 0.072857 -0.060995 65 0.032913 -0.125042 -0.092901 66 0.001172 0.078501 -0.053844 67 -0.001578 -0.110398 -0.206241 68 -0.003079 0.134559 -0.132845 69 0.025165 -0.095818 -0.273510 70 0.055936 0.093844 -0.109842 71 -0.019935 -0.088317 -0.281811 72 -0.050554 0.112529 -0.122422 73 0.000643 0.033325 0.039211 74 -0.002506 -0.023991 0.054080 75 0.009398 0.034417 0.009650 76 0.006895 -0.012087 0.069500 77 -0.005559 0.033948 0.004020 78 0.000526 -0.015511 0.057065 79 0.000529 0.015792 0.108951 80 0.001059 -0.021433 0.026247 81 -0.005977 0.016087 0.106700 82 -0.004171 -0.017126 0.040363 83 0.008070 0.015341 0.112907 84 0.004676 -0.021121 0.050404 85 0.010757 0.007793 0.048167 86 0.000079 0.064064 0.048632 87 -0.002537 0.007712 0.061209 88 -0.004842 0.070573 0.051208 89 -0.010351 0.006089 0.053864 90 0.001782 0.062954 0.051255 91 0.001207 -0.008456 -0.151911 92 0.005144 -0.024618 -0.118125 93 0.000873 -0.006492 -0.161412 94 0.002116 -0.034008 -0.127241 95 -0.003013 -0.012062 -0.160266 96 -0.007805 -0.019413 -0.115611 97 0.000371 0.031191 0.167228 98 0.001284 0.011865 0.169038 99 -0.002222 0.031104 0.170875 100 -0.000098 0.014240 0.170265 101 0.002394 0.029919 0.170819 102 0.000471 0.013700 0.171265 103 0.001980 -0.021532 0.036963 104 0.001913 -0.017480 0.023186 105 -0.000814 -0.021032 0.036996 106 0.000663 -0.017945 0.016576 107 -0.000801 -0.020096 0.037779 108 -0.001362 -0.017186 0.019786 109 -0.001426 -0.174091 -0.171243 110 -0.000418 -0.160223 -0.176968 111 0.001261 -0.173216 -0.171460 112 0.000170 -0.159680 -0.176293 113 -0.000913 -0.170919 -0.174517 114 -0.000680 -0.161263 -0.176297 115 -0.000434 0.062676 -0.209364 116 0.000500 0.073467 -0.203202 117 -0.000197 0.062304 -0.208244 118 -0.002233 0.071793 -0.204397 119 0.000326 0.058931 -0.209357 120 -0.000141 0.073724 -0.201755 121 0.000211 0.069268 -0.340753 122 0.000039 0.064267 -0.338528 123 -0.000000 0.069678 -0.335173 124 0.000230 0.065744 -0.334884 125 -0.000316 0.068650 -0.348713 126 -0.000042 0.062973 -0.349912 127 0.000059 -0.029821 -0.205853 128 0.000010 -0.030559 -0.208414 129 0.000036 -0.030706 -0.210853 130 -0.000050 -0.030875 -0.210544 131 -0.000081 -0.028709 -0.197554 132 -0.000026 -0.028946 -0.196810 133 0.163181 -0.082170 0.013924 134 -0.028264 0.168400 0.104723 ---------------------------------------- Tot 0.155931 -0.069353 -0.722917 ---------------------------------------- Max 0.879342 Res 0.130984 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.181420 constrained Stress-tensor-Voigt (kbar): -19.21 -17.32 -7.53 0.02 -0.37 -0.05 (Free)E + p*V (eV/cell) -118041.2059 Target enthalpy (eV/cell) -118089.7914 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 2.039 0.470 0.037 0.190 0.248 0.207 0.117 0.070 0.112 0.143 0.114 0.060 0.118 0.152 134 2.088 0.514 0.035 0.209 0.246 0.200 0.119 0.073 0.116 0.147 0.104 0.068 0.114 0.143 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.762 1.794 -0.013 1.751 1.752 1.727 -0.094 -0.084 -0.096 0.006 0.004 0.003 0.005 0.006 2 6.795 1.840 -0.030 1.655 1.924 1.682 -0.077 -0.148 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.747 1.815 -0.018 1.731 1.737 1.723 -0.093 -0.079 -0.095 0.006 0.004 0.003 0.006 0.008 4 6.768 1.872 -0.038 1.700 1.821 1.665 -0.086 -0.129 -0.070 0.007 0.007 0.007 0.007 0.005 5 6.752 1.818 -0.020 1.732 1.742 1.724 -0.095 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 6 6.770 1.873 -0.039 1.701 1.820 1.667 -0.086 -0.128 -0.071 0.007 0.007 0.007 0.007 0.005 7 6.756 1.824 -0.024 1.752 1.752 1.706 -0.106 -0.086 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.780 1.863 -0.036 1.648 1.852 1.714 -0.072 -0.135 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.767 1.795 -0.015 1.757 1.753 1.728 -0.096 -0.084 -0.097 0.006 0.004 0.004 0.005 0.006 10 6.793 1.841 -0.030 1.655 1.922 1.681 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.006 11 6.777 1.863 -0.036 1.691 1.857 1.663 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.008 0.006 12 6.775 1.823 -0.025 1.750 1.745 1.734 -0.108 -0.084 -0.093 0.009 0.008 0.004 0.004 0.007 25 6.810 1.858 -0.042 1.790 1.711 1.769 -0.109 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.786 1.860 -0.039 1.733 1.761 1.738 -0.096 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 27 6.808 1.858 -0.042 1.788 1.710 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.786 1.860 -0.039 1.733 1.761 1.739 -0.097 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 29 6.817 1.858 -0.044 1.789 1.728 1.764 -0.111 -0.097 -0.104 0.006 0.008 0.006 0.008 0.007 30 6.797 1.860 -0.041 1.746 1.747 1.757 -0.099 -0.106 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.783 1.861 -0.039 1.760 1.732 1.735 -0.101 -0.103 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.818 1.860 -0.045 1.769 1.730 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.006 33 6.784 1.861 -0.040 1.760 1.732 1.736 -0.101 -0.103 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.817 1.859 -0.044 1.770 1.729 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.006 35 6.816 1.862 -0.045 1.785 1.729 1.765 -0.110 -0.097 -0.105 0.007 0.007 0.005 0.007 0.007 36 6.786 1.858 -0.039 1.748 1.724 1.765 -0.098 -0.102 -0.102 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.768 1.757 1.767 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.043 1.778 1.755 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.820 1.855 -0.042 1.764 1.754 1.768 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.764 1.753 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.822 1.856 -0.043 1.768 1.756 1.764 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.762 1.754 1.763 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.771 -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 1.770 -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 11.140 0.316 0.260 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.211 14 11.204 0.351 0.236 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.234 0.243 15 11.144 0.319 0.259 1.974 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.212 0.231 0.213 16 11.205 0.351 0.236 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.234 0.243 17 11.179 0.311 0.302 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.208 18 11.190 0.364 0.229 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.235 0.254 19 11.193 0.386 0.213 1.975 1.982 1.975 1.983 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.231 0.212 20 11.177 0.303 0.314 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.203 0.232 0.230 21 11.192 0.386 0.212 1.975 1.982 1.975 1.983 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.212 22 11.179 0.299 0.317 1.975 1.977 1.967 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.204 0.233 0.232 23 11.175 0.331 0.295 1.982 1.963 1.966 1.981 1.968 0.007 0.008 0.009 0.007 0.004 0.226 0.232 0.195 24 11.213 0.376 0.233 1.971 1.982 1.976 1.978 1.974 0.005 0.004 0.008 0.006 0.006 0.201 0.235 0.257 37 11.194 0.379 0.212 1.978 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.229 38 11.210 0.375 0.220 1.977 1.980 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.237 39 11.172 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.228 40 11.233 0.437 0.185 1.976 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.226 0.236 41 11.170 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.228 42 11.233 0.437 0.185 1.976 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.226 0.236 43 11.198 0.387 0.209 1.977 1.979 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.235 44 11.217 0.377 0.221 1.978 1.979 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.235 0.231 45 11.220 0.393 0.213 1.979 1.979 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.177 0.344 0.232 1.977 1.978 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.232 0.229 0.227 47 11.198 0.388 0.208 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.227 0.235 48 11.217 0.378 0.220 1.978 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.239 0.235 0.231 61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.178 0.327 0.241 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.235 0.234 63 11.178 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.160 0.318 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.232 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.234 0.231 66 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.228 0.232 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.227 70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.230 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 0.231 0.231 0.227 72 11.176 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 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 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 cgvc: Finished line minimization 14. Mean atomic displacement = 0.0115 * Maximum dynamic memory allocated = 349 MB siesta: ============================== Begin CG move = 38 ============================== outcoor: Atomic coordinates (fractional): 0.46379805 0.42587001 0.38025868 2 1 O 0.48869237 0.91144390 0.38000124 2 2 O 0.97176668 0.18063055 0.38199487 2 3 O 0.98348396 0.66000081 0.38275070 2 4 O 0.66488293 0.17961226 0.38224618 2 5 O 0.65100963 0.66008232 0.38262663 2 6 O 0.81694445 0.39422744 0.38414807 2 7 O 0.81796036 0.91894541 0.38139740 2 8 O 0.17210253 0.42635487 0.38055892 2 9 O 0.14712055 0.91154136 0.38020471 2 10 O 0.31777395 0.16209669 0.38319884 2 11 O 0.31800427 0.65199208 0.38026865 2 12 O 0.62925886 0.34798450 0.36476249 3 13 Zn 0.65591285 0.82933331 0.37049601 3 14 Zn 1.00486122 0.35622489 0.36494052 3 15 Zn 0.98033670 0.82936887 0.37043429 3 16 Zn 0.31753037 0.30145545 0.36189539 3 17 Zn 0.31769594 0.83953446 0.36993220 3 18 Zn 0.48427861 0.07753150 0.37164266 3 19 Zn 0.50509511 0.61489590 0.35961410 3 20 Zn 0.15096193 0.07775215 0.37157365 3 21 Zn 0.13064070 0.61516616 0.36006969 3 22 Zn 0.81796707 0.05943589 0.36069449 3 23 Zn 0.81726950 0.58766490 0.37000937 3 24 Zn 0.64869430 0.33153009 0.32434280 2 25 O 0.65278438 0.82769408 0.32479337 2 26 O 0.98653708 0.33240831 0.32457164 2 27 O 0.98272095 0.82799350 0.32488881 2 28 O 0.31761922 0.32673528 0.32187591 2 29 O 0.31763621 0.82833173 0.32589927 2 30 O 0.48540736 0.08227573 0.32634611 2 31 O 0.48537738 0.58299839 0.32042406 2 32 O 0.15013373 0.08221681 0.32640071 2 33 O 0.15009392 0.58296393 0.32079242 2 34 O 0.81766791 0.08601917 0.32100638 2 35 O 0.81750933 0.57524914 0.32610582 2 36 O 0.81766024 0.41275661 0.30928143 3 37 Zn 0.81769165 0.91125465 0.30944596 3 38 Zn 0.15186560 0.41311578 0.30852611 3 39 Zn 0.15029710 0.91234706 0.31134754 3 40 Zn 0.48349198 0.41300842 0.30852294 3 41 Zn 0.48517190 0.91235004 0.31136999 3 42 Zn 0.64223260 0.16287370 0.30838685 3 43 Zn 0.66102205 0.66605031 0.30791592 3 44 Zn 0.31773246 0.15319915 0.30876701 3 45 Zn 0.31753947 0.67110846 0.30737836 3 46 Zn 0.99323225 0.16321738 0.30868078 3 47 Zn 0.97451609 0.66584741 0.30832738 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 0.31898379 0.50329931 0.38997126 1 133 Al 0.81852421 0.24287398 0.39345951 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.7478 D Electric field for dipole correction = -0.000000 0.000000 0.001312 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8133 -118089.8371 -118089.8371 0.0288 -4.1914 Dipole moment in unit cell = 0.0000 -0.0000 -5.8586 D Electric field for dipole correction = -0.000000 0.000000 0.001619 Ry/Bohr/e siesta: 2 -118089.8247 -118089.7925 -118089.7925 0.0138 -4.0565 Dipole moment in unit cell = 0.0000 -0.0000 -5.2570 D Electric field for dipole correction = -0.000000 0.000000 0.001453 Ry/Bohr/e siesta: 3 -118089.8077 -118089.8192 -118089.8192 0.0155 -4.1280 Dipole moment in unit cell = 0.0000 -0.0000 -5.1008 D Electric field for dipole correction = -0.000000 0.000000 0.001410 Ry/Bohr/e siesta: 4 -118089.8076 -118089.8117 -118089.8117 0.0071 -4.1440 Dipole moment in unit cell = 0.0000 -0.0000 -4.9254 D Electric field for dipole correction = -0.000000 0.000000 0.001361 Ry/Bohr/e siesta: 5 -118089.8084 -118089.8079 -118089.8079 0.0025 -4.1636 Dipole moment in unit cell = 0.0000 -0.0000 -4.9430 D Electric field for dipole correction = -0.000000 0.000000 0.001366 Ry/Bohr/e siesta: 6 -118089.8078 -118089.8066 -118089.8066 0.0011 -4.1620 Dipole moment in unit cell = 0.0000 -0.0000 -4.9473 D Electric field for dipole correction = -0.000000 0.000000 0.001367 Ry/Bohr/e siesta: 7 -118089.8078 -118089.8065 -118089.8065 0.0011 -4.1617 Dipole moment in unit cell = 0.0000 -0.0000 -4.9618 D Electric field for dipole correction = -0.000000 0.000000 0.001371 Ry/Bohr/e siesta: 8 -118089.8075 -118089.8067 -118089.8067 0.0004 -4.1616 Dipole moment in unit cell = 0.0000 -0.0000 -4.9656 D Electric field for dipole correction = -0.000000 0.000000 0.001373 Ry/Bohr/e siesta: E_KS(eV) = -118089.8069 siesta: Atomic forces (eV/Ang): 1 0.111794 -0.078667 -0.114337 2 -0.005664 0.015166 0.015958 3 -0.016457 0.028096 -0.012909 4 0.051047 0.035045 -0.067087 5 0.003837 -0.043614 0.010634 6 -0.064910 0.036117 -0.057496 7 -0.007852 0.153779 -0.006033 8 0.013476 0.052779 0.003028 9 0.139931 0.057334 -0.041031 10 0.006274 0.027981 -0.012294 11 0.018157 -0.034215 -0.063853 12 0.013233 -0.072110 -0.084165 13 -0.085576 0.080891 0.010874 14 0.062326 -0.106082 -0.006769 15 0.054068 -0.144058 0.028333 16 -0.025939 -0.099152 -0.001898 17 -0.016405 -0.069806 -0.110170 18 0.016363 -0.025909 0.011524 19 -0.067751 0.036042 0.015387 20 0.043695 0.080174 -0.016598 21 0.053783 0.037480 0.054902 22 -0.014084 0.050155 -0.100186 23 0.003904 -0.040596 0.054900 24 0.005708 -0.080554 -0.045528 25 -0.018041 -0.030227 0.003637 26 0.002542 0.021639 0.001096 27 0.009335 -0.015862 0.009682 28 -0.006381 0.022258 0.007351 29 0.004733 -0.013773 0.025442 30 0.007297 -0.028076 -0.043276 31 -0.031748 -0.019138 -0.042107 32 -0.046261 -0.014953 -0.069307 33 0.051454 -0.035610 -0.057193 34 0.063393 -0.026437 -0.044420 35 -0.008240 0.022310 -0.076533 36 -0.014849 0.052254 -0.076934 37 0.003562 -0.000276 -0.009779 38 0.004034 -0.004340 -0.056387 39 -0.067040 0.010694 -0.020899 40 -0.008190 0.064022 -0.008762 41 0.055293 0.009965 -0.021925 42 0.004438 0.052303 0.001533 43 0.005885 -0.002672 -0.049323 44 0.017581 0.036568 -0.014931 45 -0.007643 0.025438 0.029550 46 -0.003605 0.080405 -0.040468 47 -0.014192 -0.005381 0.002041 48 -0.004101 0.024539 0.022301 49 -0.005963 -0.027712 0.602933 50 -0.004163 -0.031907 0.362009 51 -0.021900 -0.030416 0.171823 52 0.013774 0.027379 0.875579 53 0.025973 -0.037930 0.151891 54 -0.007833 0.020135 0.873872 55 -0.071327 0.129940 0.641455 56 0.131941 -0.081180 0.430394 57 0.066442 0.132686 0.624955 58 -0.138642 -0.097332 0.455199 59 0.001553 -0.045984 0.744437 60 -0.002103 -0.023994 0.124111 61 -0.003886 -0.065584 0.031364 62 0.008227 0.073048 -0.208760 63 -0.019856 -0.124215 -0.102927 64 0.001680 0.073130 -0.053846 65 0.032067 -0.125497 -0.091528 66 -0.001246 0.080006 -0.046126 67 -0.001904 -0.106239 -0.208416 68 -0.003564 0.127251 -0.133875 69 0.026091 -0.092709 -0.273848 70 0.054313 0.087494 -0.112926 71 -0.020590 -0.082425 -0.283172 72 -0.048350 0.108363 -0.127257 73 0.000200 0.033831 0.040329 74 -0.002888 -0.024702 0.052643 75 0.009599 0.034384 0.011641 76 0.007401 -0.012394 0.068180 77 -0.005321 0.033764 0.005485 78 0.000379 -0.015942 0.055097 79 0.000645 0.014642 0.108164 80 0.001287 -0.020151 0.025831 81 -0.006216 0.015236 0.106094 82 -0.004464 -0.015594 0.039509 83 0.008183 0.013983 0.113107 84 0.004758 -0.019813 0.050072 85 0.010738 0.008643 0.047868 86 0.000210 0.063572 0.049841 87 -0.002745 0.008726 0.060601 88 -0.005080 0.070015 0.052284 89 -0.010123 0.006744 0.052820 90 0.001886 0.062400 0.051918 91 0.001204 -0.007797 -0.151212 92 0.004986 -0.025503 -0.118246 93 0.001165 -0.005821 -0.161029 94 0.002308 -0.034861 -0.127405 95 -0.003305 -0.011495 -0.159699 96 -0.007833 -0.020394 -0.115902 97 0.000431 0.030928 0.167537 98 0.001355 0.011954 0.168760 99 -0.002219 0.030883 0.171123 100 -0.000120 0.014337 0.169880 101 0.002320 0.029719 0.171192 102 0.000443 0.013817 0.170961 103 0.001943 -0.021683 0.036805 104 0.001858 -0.017151 0.023212 105 -0.000768 -0.021152 0.036883 106 0.000662 -0.017651 0.016707 107 -0.000770 -0.020238 0.037533 108 -0.001340 -0.016889 0.019837 109 -0.001444 -0.174214 -0.171337 110 -0.000424 -0.160247 -0.176663 111 0.001240 -0.173353 -0.171523 112 0.000132 -0.159749 -0.175934 113 -0.000872 -0.171071 -0.174565 114 -0.000634 -0.161280 -0.175967 115 -0.000401 0.062984 -0.209206 116 0.000495 0.073275 -0.203034 117 -0.000179 0.062616 -0.208151 118 -0.002192 0.071617 -0.204275 119 0.000275 0.059241 -0.209204 120 -0.000174 0.073536 -0.201636 121 0.000241 0.069008 -0.341762 122 0.000031 0.064152 -0.339634 123 -0.000009 0.069414 -0.336198 124 0.000220 0.065636 -0.336000 125 -0.000327 0.068381 -0.349745 126 -0.000020 0.062874 -0.351041 127 0.000059 -0.029652 -0.204522 128 0.000011 -0.030365 -0.207093 129 0.000036 -0.030539 -0.209520 130 -0.000051 -0.030683 -0.209225 131 -0.000081 -0.028544 -0.196222 132 -0.000024 -0.028755 -0.195489 133 -0.152504 0.033470 0.028159 134 0.085789 -0.070113 0.100688 ---------------------------------------- Tot 0.242911 -0.235781 -0.697760 ---------------------------------------- Max 0.875579 Res 0.129824 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.153779 constrained Stress-tensor-Voigt (kbar): -19.11 -17.48 -7.64 0.06 -0.46 -0.04 (Free)E + p*V (eV/cell) -118041.0346 Target enthalpy (eV/cell) -118089.8069 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 2.034 0.467 0.037 0.190 0.248 0.208 0.118 0.070 0.110 0.142 0.114 0.060 0.118 0.152 134 2.083 0.511 0.035 0.211 0.246 0.201 0.116 0.073 0.115 0.147 0.105 0.069 0.113 0.142 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.768 1.796 -0.015 1.753 1.751 1.733 -0.095 -0.083 -0.098 0.006 0.004 0.003 0.005 0.006 2 6.795 1.841 -0.030 1.656 1.923 1.682 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.006 3 6.745 1.814 -0.018 1.732 1.735 1.721 -0.093 -0.080 -0.094 0.006 0.004 0.003 0.006 0.008 4 6.768 1.872 -0.038 1.701 1.822 1.664 -0.087 -0.128 -0.070 0.007 0.007 0.007 0.007 0.005 5 6.753 1.818 -0.021 1.735 1.741 1.725 -0.095 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 6 6.770 1.873 -0.039 1.702 1.821 1.666 -0.087 -0.128 -0.070 0.007 0.007 0.007 0.007 0.005 7 6.760 1.825 -0.025 1.763 1.748 1.706 -0.109 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.780 1.864 -0.037 1.650 1.850 1.712 -0.073 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.766 1.794 -0.014 1.758 1.754 1.724 -0.096 -0.084 -0.096 0.006 0.004 0.004 0.005 0.006 10 6.793 1.842 -0.030 1.656 1.921 1.681 -0.077 -0.148 -0.078 0.006 0.006 0.004 0.006 0.006 11 6.773 1.865 -0.036 1.690 1.852 1.663 -0.074 -0.134 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.775 1.823 -0.025 1.752 1.743 1.735 -0.108 -0.084 -0.092 0.009 0.008 0.004 0.004 0.007 25 6.811 1.858 -0.043 1.790 1.711 1.769 -0.109 -0.095 -0.105 0.007 0.007 0.006 0.007 0.006 26 6.786 1.860 -0.039 1.733 1.761 1.739 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 27 6.809 1.858 -0.042 1.788 1.712 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.787 1.860 -0.040 1.733 1.761 1.740 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 29 6.818 1.858 -0.044 1.786 1.732 1.765 -0.111 -0.098 -0.104 0.006 0.008 0.006 0.008 0.007 30 6.797 1.860 -0.041 1.747 1.747 1.757 -0.099 -0.106 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.783 1.861 -0.039 1.758 1.732 1.737 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.820 1.860 -0.045 1.770 1.733 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.784 1.861 -0.040 1.758 1.734 1.737 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.818 1.860 -0.045 1.770 1.732 1.782 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.818 1.862 -0.046 1.786 1.728 1.767 -0.111 -0.097 -0.105 0.007 0.008 0.006 0.008 0.007 36 6.784 1.858 -0.039 1.746 1.721 1.767 -0.098 -0.102 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.823 1.855 -0.042 1.768 1.756 1.767 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.043 1.779 1.755 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.821 1.855 -0.042 1.764 1.754 1.769 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.823 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.764 1.753 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.821 1.856 -0.043 1.767 1.756 1.764 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.762 1.754 1.763 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.832 1.855 -0.043 1.771 1.760 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.771 -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 1.770 -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 11.139 0.316 0.259 1.973 1.980 1.970 1.976 1.976 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.211 14 11.205 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.233 0.243 15 11.142 0.319 0.259 1.974 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.212 0.230 0.213 16 11.207 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.234 0.244 17 11.180 0.310 0.302 1.982 1.967 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.226 0.237 0.208 18 11.189 0.363 0.229 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.235 0.254 19 11.196 0.390 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.212 20 11.177 0.305 0.313 1.976 1.976 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.202 0.231 0.231 21 11.195 0.389 0.210 1.975 1.982 1.975 1.983 1.970 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.213 22 11.179 0.299 0.317 1.976 1.977 1.967 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.204 0.232 0.232 23 11.174 0.329 0.296 1.982 1.963 1.966 1.980 1.969 0.006 0.008 0.009 0.007 0.004 0.226 0.232 0.196 24 11.213 0.378 0.233 1.971 1.983 1.975 1.978 1.973 0.005 0.004 0.008 0.006 0.006 0.201 0.235 0.257 37 11.195 0.380 0.211 1.978 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.228 38 11.210 0.374 0.220 1.977 1.980 1.975 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.237 39 11.172 0.340 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.228 40 11.232 0.434 0.186 1.977 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.226 0.235 41 11.170 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 42 11.232 0.435 0.186 1.977 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.226 0.235 43 11.197 0.384 0.211 1.977 1.979 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.235 44 11.217 0.376 0.222 1.978 1.979 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.235 0.231 45 11.220 0.395 0.211 1.979 1.979 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.177 0.343 0.233 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.232 0.230 0.227 47 11.196 0.385 0.210 1.977 1.979 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.218 0.378 0.220 1.978 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.239 0.235 0.231 61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.178 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.235 0.234 63 11.178 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.160 0.318 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.232 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.228 0.232 67 11.168 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.227 70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.230 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 0.230 0.231 0.227 72 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 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 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 350 MB siesta: ============================== Begin CG move = 39 ============================== outcoor: Atomic coordinates (fractional): 0.46383423 0.42588171 0.38028920 2 1 O 0.48873981 0.91145639 0.37998830 2 2 O 0.97171876 0.18057342 0.38199133 2 3 O 0.98342196 0.66000069 0.38276122 2 4 O 0.66484763 0.17959330 0.38222911 2 5 O 0.65108575 0.66008235 0.38264291 2 6 O 0.81697307 0.39432270 0.38413004 2 7 O 0.81794931 0.91880863 0.38138463 2 8 O 0.17211484 0.42637712 0.38058597 2 9 O 0.14706670 0.91154052 0.38019624 2 10 O 0.31778397 0.16205768 0.38318879 2 11 O 0.31801282 0.65206917 0.38028368 2 12 O 0.62920580 0.34807637 0.36477359 3 13 Zn 0.65587665 0.82922068 0.37048651 3 14 Zn 1.00489378 0.35616683 0.36494892 3 15 Zn 0.98034604 0.82926111 0.37042818 3 16 Zn 0.31752910 0.30143503 0.36189452 3 17 Zn 0.31770001 0.83953928 0.36993840 3 18 Zn 0.48423942 0.07756318 0.37164734 3 19 Zn 0.50507822 0.61488710 0.35964888 3 20 Zn 0.15101477 0.07776960 0.37158472 3 21 Zn 0.13065568 0.61513950 0.36009550 3 22 Zn 0.81795628 0.05933756 0.36070701 3 23 Zn 0.81727419 0.58753191 0.37000368 3 24 Zn 0.64870066 0.33160003 0.32434742 2 25 O 0.65273763 0.82769202 0.32478478 2 26 O 0.98653677 0.33247155 0.32457075 2 27 O 0.98276848 0.82798495 0.32488023 2 28 O 0.31762453 0.32682409 0.32189362 2 29 O 0.31763780 0.82834819 0.32589663 2 30 O 0.48535355 0.08239160 0.32635445 2 31 O 0.48531040 0.58298173 0.32045910 2 32 O 0.15019446 0.08233543 0.32641437 2 33 O 0.15015282 0.58295341 0.32081670 2 34 O 0.81768094 0.08598315 0.32100205 2 35 O 0.81751318 0.57533950 0.32608464 2 36 O 0.81766317 0.41279365 0.30928113 3 37 Zn 0.81769081 0.91120956 0.30943952 3 38 Zn 0.15185633 0.41315075 0.30852457 3 39 Zn 0.15029581 0.91239587 0.31135107 3 40 Zn 0.48350108 0.41304473 0.30852209 3 41 Zn 0.48516604 0.91239116 0.31137091 3 42 Zn 0.64225745 0.16290102 0.30839272 3 43 Zn 0.66104878 0.66598677 0.30791224 3 44 Zn 0.31772782 0.15317499 0.30876946 3 45 Zn 0.31753860 0.67115902 0.30737526 3 46 Zn 0.99321806 0.16322311 0.30868166 3 47 Zn 0.97450206 0.66579530 0.30831850 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 0.31889468 0.50336718 0.38998821 1 133 Al 0.81851045 0.24283349 0.39343643 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.9842 D Electric field for dipole correction = -0.000000 0.000000 0.001378 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8076 -118089.8036 -118089.8036 0.0025 -4.1577 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: 2 -118089.8090 -118089.8086 -118089.8086 0.0016 -4.1734 Dipole moment in unit cell = 0.0000 -0.0000 -4.9370 D Electric field for dipole correction = -0.000000 0.000000 0.001365 Ry/Bohr/e siesta: 3 -118089.8081 -118089.8056 -118089.8056 0.0012 -4.1633 Dipole moment in unit cell = 0.0000 -0.0000 -4.9615 D Electric field for dipole correction = -0.000000 0.000000 0.001371 Ry/Bohr/e siesta: 4 -118089.8079 -118089.8074 -118089.8074 0.0003 -4.1606 Dipole moment in unit cell = 0.0000 -0.0000 -4.9605 D Electric field for dipole correction = -0.000000 0.000000 0.001371 Ry/Bohr/e siesta: E_KS(eV) = -118089.8074 siesta: Atomic forces (eV/Ang): 1 0.087480 -0.065064 -0.110503 2 -0.009806 0.015010 0.016865 3 -0.008670 0.029367 -0.014622 4 0.054131 0.026870 -0.069058 5 0.007372 -0.039009 0.013433 6 -0.066177 0.027993 -0.060336 7 -0.008751 0.126769 0.001003 8 0.012886 0.054027 0.003774 9 0.124021 0.050733 -0.047641 10 0.010853 0.027665 -0.012181 11 0.016190 -0.024074 -0.057260 12 0.010556 -0.077786 -0.081928 13 -0.078233 0.066413 0.003233 14 0.061273 -0.085685 -0.010479 15 0.057395 -0.132683 0.025454 16 -0.027687 -0.077468 -0.004842 17 -0.013887 -0.060552 -0.105061 18 0.014858 -0.021050 0.009492 19 -0.056886 0.021165 0.011887 20 0.047838 0.081247 -0.034076 21 0.038376 0.026745 0.047828 22 -0.023339 0.057771 -0.098424 23 0.003021 -0.031501 0.047221 24 0.005654 -0.060391 -0.042882 25 -0.016182 -0.032755 0.004766 26 0.005564 0.018344 -0.000572 27 0.008459 -0.019183 0.012558 28 -0.009388 0.020443 0.006165 29 0.003764 -0.020657 0.016642 30 0.006511 -0.024626 -0.041584 31 -0.024237 -0.026080 -0.044944 32 -0.040236 -0.010020 -0.073194 33 0.043047 -0.042315 -0.060208 34 0.056571 -0.022007 -0.044564 35 -0.009200 0.023118 -0.068875 36 -0.014921 0.043403 -0.067389 37 0.003190 -0.004678 -0.009335 38 0.004301 -0.001174 -0.050912 39 -0.061016 0.003806 -0.019473 40 -0.007315 0.062488 -0.007126 41 0.053655 0.005245 -0.020555 42 0.004310 0.051766 0.003568 43 0.005344 -0.003769 -0.045288 44 0.000700 0.037157 -0.010242 45 -0.006736 0.040206 0.020801 46 -0.002047 0.069819 -0.035289 47 -0.012647 -0.004436 0.005007 48 0.008436 0.022304 0.025684 49 -0.005882 -0.027173 0.602699 50 -0.004071 -0.032158 0.359857 51 -0.021822 -0.029873 0.171435 52 0.013867 0.028091 0.876132 53 0.025917 -0.037152 0.151993 54 -0.008057 0.020634 0.873950 55 -0.071320 0.130263 0.642940 56 0.131410 -0.082011 0.429658 57 0.066619 0.132804 0.625649 58 -0.138089 -0.097985 0.453094 59 0.001314 -0.045767 0.745267 60 -0.002043 -0.024271 0.123669 61 -0.004177 -0.065544 0.031556 62 0.008127 0.072636 -0.209787 63 -0.019574 -0.124042 -0.102698 64 0.001765 0.073116 -0.054249 65 0.032087 -0.125437 -0.091626 66 -0.001163 0.079842 -0.046690 67 -0.001937 -0.106599 -0.208207 68 -0.003499 0.128056 -0.133940 69 0.025932 -0.092950 -0.273986 70 0.054368 0.088038 -0.112833 71 -0.020382 -0.082978 -0.283137 72 -0.048482 0.108754 -0.127012 73 0.000240 0.033728 0.040120 74 -0.002874 -0.024707 0.052713 75 0.009562 0.034349 0.011393 76 0.007375 -0.012358 0.068372 77 -0.005317 0.033751 0.005305 78 0.000401 -0.015899 0.055324 79 0.000626 0.014801 0.108209 80 0.001281 -0.020265 0.025800 81 -0.006180 0.015361 0.106059 82 -0.004387 -0.015715 0.039480 83 0.008171 0.014176 0.113011 84 0.004686 -0.019916 0.050004 85 0.010734 0.008575 0.047952 86 0.000223 0.063641 0.049757 87 -0.002724 0.008645 0.060688 88 -0.005058 0.070044 0.052203 89 -0.010140 0.006692 0.052962 90 0.001851 0.062473 0.051873 91 0.001205 -0.007872 -0.151294 92 0.004994 -0.025423 -0.118243 93 0.001141 -0.005924 -0.161072 94 0.002290 -0.034774 -0.127374 95 -0.003280 -0.011564 -0.159777 96 -0.007827 -0.020305 -0.115874 97 0.000429 0.030965 0.167433 98 0.001345 0.011972 0.168730 99 -0.002222 0.030902 0.171033 100 -0.000125 0.014351 0.169869 101 0.002337 0.029739 0.171073 102 0.000462 0.013825 0.170943 103 0.001945 -0.021681 0.036762 104 0.001850 -0.017205 0.023161 105 -0.000763 -0.021159 0.036812 106 0.000671 -0.017685 0.016625 107 -0.000782 -0.020240 0.037465 108 -0.001336 -0.016940 0.019773 109 -0.001444 -0.174201 -0.171357 110 -0.000425 -0.160254 -0.176711 111 0.001240 -0.173344 -0.171540 112 0.000137 -0.159753 -0.175995 113 -0.000876 -0.171065 -0.174588 114 -0.000640 -0.161289 -0.176040 115 -0.000397 0.062966 -0.209233 116 0.000495 0.073299 -0.203082 117 -0.000183 0.062594 -0.208169 118 -0.002195 0.071645 -0.204322 119 0.000280 0.059224 -0.209233 120 -0.000172 0.073560 -0.201672 121 0.000238 0.069055 -0.341550 122 0.000041 0.064196 -0.339407 123 -0.000007 0.069463 -0.335973 124 0.000229 0.065668 -0.335760 125 -0.000328 0.068436 -0.349518 126 -0.000025 0.062906 -0.350808 127 0.000059 -0.029696 -0.204844 128 0.000011 -0.030410 -0.207414 129 0.000035 -0.030583 -0.209842 130 -0.000051 -0.030729 -0.209546 131 -0.000081 -0.028588 -0.196545 132 -0.000024 -0.028799 -0.195810 133 -0.116898 0.019695 0.026609 134 0.075373 -0.044720 0.102247 ---------------------------------------- Tot 0.234498 -0.221164 -0.712563 ---------------------------------------- Max 0.876132 Res 0.129182 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.132683 constrained Stress-tensor-Voigt (kbar): -19.12 -17.47 -7.63 0.05 -0.45 -0.04 (Free)E + p*V (eV/cell) -118041.0407 Target enthalpy (eV/cell) -118089.8074 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 2.035 0.468 0.037 0.190 0.248 0.208 0.118 0.070 0.110 0.143 0.114 0.060 0.118 0.152 134 2.084 0.511 0.035 0.210 0.246 0.201 0.117 0.073 0.115 0.147 0.105 0.068 0.114 0.142 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.767 1.796 -0.015 1.753 1.751 1.732 -0.095 -0.083 -0.098 0.006 0.004 0.003 0.005 0.006 2 6.795 1.841 -0.030 1.656 1.923 1.682 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.006 3 6.745 1.815 -0.018 1.732 1.736 1.721 -0.093 -0.080 -0.094 0.006 0.004 0.003 0.006 0.008 4 6.768 1.872 -0.038 1.701 1.821 1.664 -0.087 -0.128 -0.070 0.007 0.007 0.007 0.007 0.005 5 6.753 1.818 -0.021 1.734 1.741 1.725 -0.095 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 6 6.770 1.873 -0.039 1.702 1.821 1.666 -0.087 -0.128 -0.070 0.007 0.007 0.007 0.007 0.005 7 6.760 1.825 -0.025 1.762 1.748 1.706 -0.109 -0.086 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.780 1.864 -0.037 1.650 1.850 1.713 -0.073 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.766 1.795 -0.014 1.758 1.754 1.724 -0.096 -0.084 -0.096 0.006 0.004 0.004 0.005 0.006 10 6.794 1.842 -0.030 1.656 1.921 1.681 -0.077 -0.148 -0.078 0.006 0.006 0.004 0.006 0.006 11 6.774 1.865 -0.036 1.690 1.852 1.663 -0.074 -0.134 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.775 1.823 -0.025 1.752 1.743 1.735 -0.108 -0.084 -0.092 0.009 0.008 0.004 0.004 0.007 25 6.811 1.858 -0.043 1.790 1.711 1.769 -0.109 -0.095 -0.105 0.007 0.007 0.006 0.007 0.006 26 6.786 1.860 -0.039 1.733 1.761 1.739 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 27 6.809 1.858 -0.042 1.788 1.712 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.787 1.860 -0.040 1.733 1.761 1.740 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 29 6.818 1.858 -0.044 1.786 1.732 1.765 -0.111 -0.098 -0.104 0.006 0.008 0.006 0.008 0.007 30 6.797 1.860 -0.041 1.747 1.747 1.757 -0.099 -0.106 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.783 1.861 -0.039 1.758 1.732 1.736 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.820 1.860 -0.045 1.770 1.733 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.784 1.861 -0.040 1.758 1.733 1.737 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.818 1.860 -0.045 1.770 1.732 1.782 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.818 1.862 -0.046 1.786 1.728 1.766 -0.111 -0.097 -0.105 0.007 0.007 0.006 0.008 0.007 36 6.784 1.858 -0.039 1.746 1.721 1.767 -0.098 -0.102 -0.102 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.823 1.855 -0.042 1.768 1.756 1.767 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.043 1.779 1.755 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.821 1.855 -0.042 1.764 1.754 1.769 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.764 1.753 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.821 1.856 -0.043 1.767 1.756 1.764 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.762 1.754 1.763 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.832 1.855 -0.043 1.772 1.760 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.771 -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 1.770 -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 11.139 0.316 0.259 1.973 1.980 1.970 1.976 1.976 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.211 14 11.205 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.233 0.243 15 11.143 0.319 0.259 1.974 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.212 0.230 0.213 16 11.206 0.353 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.234 0.243 17 11.180 0.310 0.302 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.226 0.237 0.208 18 11.189 0.363 0.229 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.235 0.254 19 11.196 0.389 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.212 20 11.177 0.305 0.314 1.976 1.976 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.202 0.231 0.231 21 11.194 0.388 0.210 1.975 1.982 1.975 1.983 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.213 22 11.179 0.299 0.317 1.976 1.977 1.967 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.204 0.233 0.232 23 11.174 0.329 0.296 1.982 1.963 1.966 1.980 1.969 0.006 0.008 0.009 0.007 0.004 0.226 0.232 0.196 24 11.213 0.378 0.233 1.971 1.983 1.975 1.978 1.973 0.006 0.004 0.008 0.006 0.006 0.201 0.235 0.257 37 11.194 0.380 0.211 1.978 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.228 38 11.210 0.374 0.220 1.977 1.980 1.975 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.237 39 11.172 0.340 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.228 40 11.232 0.434 0.186 1.977 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.226 0.235 41 11.170 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 42 11.233 0.435 0.185 1.977 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.226 0.235 43 11.197 0.384 0.211 1.977 1.979 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.235 44 11.217 0.376 0.222 1.978 1.979 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.235 0.231 45 11.220 0.394 0.211 1.979 1.979 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.177 0.343 0.233 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.232 0.230 0.227 47 11.197 0.386 0.210 1.977 1.979 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.218 0.378 0.220 1.978 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.239 0.235 0.231 61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.178 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.235 0.234 63 11.178 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.160 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 0.227 0.232 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.228 0.232 67 11.168 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.227 70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.230 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 0.230 0.231 0.227 72 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 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 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 cgvc: Finished line minimization 15. Mean atomic displacement = 0.0104 * Maximum dynamic memory allocated = 351 MB siesta: ============================== Begin CG move = 40 ============================== outcoor: Atomic coordinates (fractional): 0.46435689 0.42533584 0.37991840 2 1 O 0.48837351 0.91149152 0.38009440 2 2 O 0.97193191 0.18112966 0.38198753 2 3 O 0.98424961 0.66019799 0.38258059 2 4 O 0.66512083 0.17942124 0.38235403 2 5 O 0.65007194 0.66028696 0.38244276 2 6 O 0.81672815 0.39468076 0.38423949 2 7 O 0.81812415 0.92002114 0.38146735 2 8 O 0.17308879 0.42661524 0.38034308 2 9 O 0.14748015 0.91174790 0.38022607 2 10 O 0.31786086 0.16211466 0.38315115 2 11 O 0.31805086 0.65103958 0.38005414 2 12 O 0.62886205 0.34801322 0.36471278 3 13 Zn 0.65661050 0.82926691 0.37052538 3 14 Zn 1.00518397 0.35554320 0.36494216 3 15 Zn 0.98005641 0.82933834 0.37045643 3 16 Zn 0.31741937 0.30111412 0.36172056 3 17 Zn 0.31780122 0.83935647 0.36991751 3 18 Zn 0.48399313 0.07752875 0.37163962 3 19 Zn 0.50558315 0.61553403 0.35938292 3 20 Zn 0.15102315 0.07786094 0.37160012 3 21 Zn 0.13036907 0.61572139 0.35977344 3 22 Zn 0.81804622 0.05969468 0.36071277 3 23 Zn 0.81729395 0.58788485 0.36996456 3 24 Zn 0.64852598 0.33094251 0.32432789 2 25 O 0.65306397 0.82783850 0.32483512 2 26 O 0.98661011 0.33195333 0.32459745 2 27 O 0.98240517 0.82818556 0.32494202 2 28 O 0.31762460 0.32614230 0.32181615 2 29 O 0.31768332 0.82806969 0.32584150 2 30 O 0.48547042 0.08150844 0.32622799 2 31 O 0.48537074 0.58300799 0.32012489 2 32 O 0.15019516 0.08131714 0.32623011 2 33 O 0.15027870 0.58285527 0.32059563 2 34 O 0.81752537 0.08636748 0.32091047 2 35 O 0.81736415 0.57511703 0.32609629 2 36 O 0.81767263 0.41253813 0.30926698 3 37 Zn 0.81773216 0.91147041 0.30939120 3 38 Zn 0.15139639 0.41296963 0.30850059 3 39 Zn 0.15024174 0.91256130 0.31131783 3 40 Zn 0.48389990 0.41286609 0.30849211 3 41 Zn 0.48523746 0.91252408 0.31137149 3 42 Zn 0.64215410 0.16271023 0.30828039 3 43 Zn 0.66089493 0.66663824 0.30791681 3 44 Zn 0.31769870 0.15361349 0.30879028 3 45 Zn 0.31752648 0.67136760 0.30733361 3 46 Zn 0.99319604 0.16315641 0.30868496 3 47 Zn 0.97465716 0.66626984 0.30841533 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 0.31843977 0.50310568 0.38993229 1 133 Al 0.81922933 0.24274830 0.39374872 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.3497 D Electric field for dipole correction = -0.000000 0.000000 0.001202 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8271 -118089.8468 -118089.8468 0.0227 -4.1996 Dipole moment in unit cell = 0.0000 -0.0000 -6.7538 D Electric field for dipole correction = -0.000000 0.000000 0.001867 Ry/Bohr/e siesta: 2 -118089.8890 -118089.7744 -118089.7744 0.0349 -3.9957 Dipole moment in unit cell = 0.0000 -0.0000 -5.0762 D Electric field for dipole correction = -0.000000 0.000000 0.001403 Ry/Bohr/e siesta: 3 -118089.8153 -118089.8321 -118089.8321 0.0155 -4.1328 Dipole moment in unit cell = 0.0000 -0.0000 -5.1101 D Electric field for dipole correction = -0.000000 0.000000 0.001412 Ry/Bohr/e siesta: 4 -118089.8151 -118089.8290 -118089.8290 0.0135 -4.1322 Dipole moment in unit cell = 0.0000 -0.0000 -4.9000 D Electric field for dipole correction = -0.000000 0.000000 0.001354 Ry/Bohr/e siesta: 5 -118089.8158 -118089.8142 -118089.8142 0.0027 -4.1701 Dipole moment in unit cell = 0.0000 -0.0000 -4.8385 D Electric field for dipole correction = -0.000000 0.000000 0.001337 Ry/Bohr/e siesta: 6 -118089.8152 -118089.8135 -118089.8135 0.0010 -4.1641 Dipole moment in unit cell = 0.0000 -0.0000 -4.8584 D Electric field for dipole correction = -0.000000 0.000000 0.001343 Ry/Bohr/e siesta: 7 -118089.8151 -118089.8131 -118089.8131 0.0010 -4.1597 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: 8 -118089.8149 -118089.8136 -118089.8136 0.0004 -4.1596 Dipole moment in unit cell = 0.0000 -0.0000 -4.8650 D Electric field for dipole correction = -0.000000 0.000000 0.001345 Ry/Bohr/e siesta: E_KS(eV) = -118089.8136 siesta: Atomic forces (eV/Ang): 1 -0.218685 0.108774 0.039409 2 0.104357 -0.030328 -0.017839 3 0.064174 -0.034749 -0.005671 4 -0.085354 0.008150 0.001794 5 0.110370 0.010668 0.021847 6 0.163765 0.028734 0.058802 7 0.048187 0.006287 -0.004594 8 0.020521 -0.103712 0.052250 9 -0.152745 -0.098957 -0.085514 10 -0.068316 -0.022563 -0.028264 11 -0.015687 -0.013939 -0.051187 12 0.011892 0.108481 -0.093521 13 0.109743 -0.028222 0.046448 14 0.023724 0.025267 0.014020 15 0.009228 -0.000733 0.074490 16 -0.000915 0.008904 0.016390 17 0.029957 0.000019 -0.024477 18 -0.002153 -0.028656 0.010228 19 0.011099 0.003781 0.008938 20 -0.178075 -0.095550 -0.064492 21 0.044156 -0.001555 0.029586 22 0.121533 -0.058815 -0.104969 23 -0.042408 0.046006 -0.056404 24 -0.011524 -0.110752 -0.000781 25 0.016744 -0.000510 -0.013022 26 -0.010775 0.039398 0.018660 27 -0.002342 0.004623 0.008544 28 0.022809 0.027185 0.017737 29 -0.010391 0.092247 -0.031404 30 -0.004272 0.016128 -0.003747 31 -0.040452 0.065855 0.001660 32 -0.023451 -0.005423 0.029598 33 0.037727 0.068798 0.015839 34 0.035304 -0.029817 -0.049599 35 0.010821 -0.025839 0.001681 36 -0.002809 0.062003 -0.078946 37 -0.015917 0.031709 0.015483 38 -0.004236 -0.010359 -0.027269 39 0.024026 0.009946 -0.028182 40 0.010334 -0.037643 -0.013395 41 -0.020907 0.010640 -0.013712 42 -0.009594 -0.025452 -0.013487 43 -0.014971 0.008263 -0.063703 44 0.062689 0.066664 -0.033049 45 0.012001 -0.113997 -0.022736 46 0.004584 0.026161 -0.056755 47 0.005100 -0.021648 -0.012658 48 -0.050549 0.046246 -0.012139 49 -0.004276 -0.032895 0.607270 50 -0.004433 -0.030080 0.351846 51 -0.025949 -0.036634 0.164604 52 0.008322 0.022463 0.867557 53 0.028037 -0.047318 0.132480 54 -0.001837 0.016785 0.869162 55 -0.069474 0.130581 0.608360 56 0.138796 -0.072800 0.423689 57 0.064993 0.134549 0.620416 58 -0.143693 -0.092275 0.478990 59 0.002673 -0.043690 0.735334 60 -0.005067 -0.020135 0.089573 61 0.000260 -0.061575 0.027120 62 0.009790 0.079644 -0.203132 63 -0.028698 -0.125686 -0.103219 64 -0.000452 0.075071 -0.045026 65 0.036146 -0.123387 -0.088663 66 -0.000815 0.085346 -0.040375 67 -0.000022 -0.109202 -0.207916 68 -0.002860 0.123900 -0.134286 69 0.027746 -0.095487 -0.280104 70 0.059705 0.080582 -0.117630 71 -0.024113 -0.079669 -0.288394 72 -0.054475 0.104123 -0.133410 73 -0.000354 0.033547 0.042553 74 -0.003090 -0.025887 0.052569 75 0.010851 0.034563 0.011402 76 0.008252 -0.012929 0.066988 77 -0.006049 0.033482 0.004646 78 -0.000222 -0.016900 0.053901 79 0.000402 0.015175 0.106980 80 0.001252 -0.019293 0.024217 81 -0.006964 0.015251 0.106674 82 -0.005656 -0.014532 0.039554 83 0.009197 0.013237 0.114378 84 0.005988 -0.018814 0.050126 85 0.011818 0.008730 0.047932 86 0.000724 0.063297 0.050747 87 -0.002952 0.008950 0.061643 88 -0.005126 0.070135 0.053516 89 -0.010987 0.006700 0.051861 90 0.001415 0.062146 0.052436 91 0.001831 -0.007326 -0.151168 92 0.005631 -0.025584 -0.117945 93 0.001396 -0.005399 -0.161588 94 0.002328 -0.035719 -0.128281 95 -0.004155 -0.010932 -0.159411 96 -0.008496 -0.020669 -0.115534 97 0.000499 0.030907 0.167382 98 0.001374 0.011957 0.168387 99 -0.002459 0.030877 0.171349 100 -0.000273 0.014434 0.169799 101 0.002495 0.029749 0.171505 102 0.000565 0.013889 0.170866 103 0.001909 -0.021824 0.036868 104 0.001805 -0.016969 0.023352 105 -0.000575 -0.021308 0.036764 106 0.000836 -0.017569 0.016533 107 -0.000930 -0.020371 0.037260 108 -0.001472 -0.016833 0.019592 109 -0.001629 -0.174314 -0.171356 110 -0.000543 -0.160182 -0.176541 111 0.001388 -0.173457 -0.171492 112 0.000240 -0.159729 -0.175808 113 -0.000836 -0.171089 -0.174758 114 -0.000618 -0.161173 -0.175928 115 -0.000271 0.063098 -0.209245 116 0.000635 0.073208 -0.203043 117 -0.000267 0.062727 -0.208247 118 -0.002307 0.071546 -0.204293 119 0.000233 0.059280 -0.209094 120 -0.000197 0.073454 -0.201501 121 0.000269 0.068993 -0.341638 122 0.000050 0.064190 -0.339574 123 -0.000026 0.069405 -0.336047 124 0.000213 0.065677 -0.335896 125 -0.000357 0.068365 -0.349627 126 -0.000050 0.062907 -0.350969 127 0.000066 -0.029678 -0.204636 128 0.000013 -0.030377 -0.207215 129 0.000035 -0.030560 -0.209634 130 -0.000051 -0.030686 -0.209344 131 -0.000087 -0.028573 -0.196338 132 -0.000027 -0.028768 -0.195612 133 0.298511 -0.064888 -0.050261 134 -0.163633 0.085955 -0.038934 ---------------------------------------- Tot 0.280183 -0.272573 -0.493048 ---------------------------------------- Max 0.869162 Res 0.130784 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.298511 constrained Stress-tensor-Voigt (kbar): -18.90 -17.64 -7.73 -0.04 -0.53 -0.04 (Free)E + p*V (eV/cell) -118040.9780 Target enthalpy (eV/cell) -118089.8136 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 2.026 0.466 0.037 0.190 0.247 0.208 0.116 0.069 0.109 0.142 0.114 0.060 0.117 0.151 134 2.087 0.518 0.035 0.213 0.246 0.203 0.116 0.072 0.114 0.146 0.104 0.069 0.112 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.764 1.794 -0.014 1.753 1.753 1.727 -0.094 -0.084 -0.096 0.006 0.004 0.003 0.005 0.006 2 6.793 1.841 -0.030 1.655 1.922 1.681 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.006 3 6.749 1.816 -0.019 1.733 1.735 1.725 -0.094 -0.080 -0.095 0.006 0.004 0.003 0.006 0.008 4 6.769 1.872 -0.038 1.701 1.822 1.665 -0.087 -0.128 -0.070 0.007 0.007 0.007 0.007 0.005 5 6.749 1.817 -0.020 1.735 1.738 1.721 -0.095 -0.081 -0.095 0.006 0.004 0.003 0.006 0.008 6 6.772 1.872 -0.039 1.704 1.822 1.667 -0.087 -0.128 -0.071 0.007 0.007 0.007 0.007 0.005 7 6.755 1.824 -0.023 1.756 1.746 1.706 -0.107 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.780 1.864 -0.037 1.650 1.849 1.714 -0.072 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.773 1.796 -0.016 1.762 1.753 1.732 -0.097 -0.084 -0.099 0.006 0.004 0.003 0.005 0.006 10 6.793 1.842 -0.030 1.655 1.921 1.682 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.006 11 6.774 1.865 -0.036 1.692 1.851 1.662 -0.075 -0.134 -0.082 0.006 0.006 0.006 0.008 0.006 12 6.779 1.823 -0.025 1.759 1.742 1.736 -0.110 -0.084 -0.093 0.009 0.008 0.004 0.004 0.007 25 6.811 1.858 -0.043 1.790 1.712 1.769 -0.109 -0.095 -0.105 0.007 0.007 0.006 0.007 0.006 26 6.787 1.860 -0.040 1.733 1.761 1.740 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 27 6.809 1.858 -0.042 1.787 1.712 1.769 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.787 1.860 -0.040 1.733 1.761 1.742 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.785 1.733 1.767 -0.111 -0.098 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.797 1.860 -0.041 1.747 1.748 1.757 -0.099 -0.106 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.784 1.861 -0.040 1.756 1.734 1.738 -0.100 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.821 1.861 -0.045 1.769 1.735 1.783 -0.106 -0.099 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.785 1.861 -0.040 1.756 1.736 1.738 -0.100 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.820 1.860 -0.045 1.769 1.733 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.818 1.862 -0.046 1.786 1.729 1.766 -0.111 -0.097 -0.105 0.007 0.007 0.006 0.008 0.007 36 6.783 1.858 -0.039 1.745 1.721 1.768 -0.097 -0.101 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.773 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.043 1.779 1.755 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.822 1.855 -0.042 1.765 1.755 1.769 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.820 1.856 -0.043 1.767 1.756 1.764 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.762 1.755 1.762 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.833 1.855 -0.044 1.771 1.761 1.773 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.771 -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 1.770 -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 11.139 0.317 0.258 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.211 14 11.206 0.356 0.234 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.233 0.243 15 11.143 0.320 0.258 1.974 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.212 0.230 0.213 16 11.208 0.355 0.234 1.972 1.980 1.975 1.981 1.975 0.005 0.004 0.007 0.004 0.006 0.232 0.234 0.244 17 11.179 0.307 0.303 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.226 0.237 0.209 18 11.191 0.364 0.229 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.235 0.255 19 11.197 0.391 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.212 20 11.176 0.304 0.314 1.976 1.976 1.966 1.967 1.975 0.004 0.006 0.009 0.008 0.005 0.202 0.231 0.231 21 11.196 0.390 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.213 22 11.177 0.298 0.318 1.976 1.977 1.966 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.203 0.232 0.233 23 11.174 0.329 0.296 1.982 1.963 1.966 1.980 1.969 0.006 0.008 0.009 0.007 0.004 0.226 0.232 0.197 24 11.213 0.381 0.231 1.971 1.983 1.975 1.978 1.973 0.006 0.003 0.008 0.006 0.006 0.201 0.234 0.256 37 11.195 0.382 0.210 1.978 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.230 0.230 0.228 38 11.209 0.373 0.221 1.977 1.980 1.975 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.230 0.235 0.237 39 11.171 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.230 0.432 0.187 1.977 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 41 11.169 0.337 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.231 0.433 0.186 1.977 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 43 11.195 0.381 0.213 1.977 1.979 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.235 44 11.216 0.374 0.223 1.978 1.979 1.974 1.979 1.977 0.005 0.006 0.006 0.005 0.005 0.239 0.236 0.231 45 11.219 0.392 0.212 1.978 1.979 1.976 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.175 0.338 0.236 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.232 0.230 0.227 47 11.196 0.384 0.211 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.219 0.379 0.220 1.978 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.239 0.236 0.231 61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.178 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.235 0.234 63 11.178 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.232 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.232 67 11.168 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.227 70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.231 0.230 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 0.230 0.231 0.227 72 11.177 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 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 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 352 MB siesta: ============================== Begin CG move = 41 ============================== outcoor: Atomic coordinates (fractional): 0.46417971 0.42552089 0.38004410 2 1 O 0.48849768 0.91147961 0.38005843 2 2 O 0.97185965 0.18094109 0.38198882 2 3 O 0.98396903 0.66013110 0.38264182 2 4 O 0.66502821 0.17947957 0.38231168 2 5 O 0.65041562 0.66021759 0.38251061 2 6 O 0.81681118 0.39455938 0.38420239 2 7 O 0.81806488 0.91961010 0.38143931 2 8 O 0.17275862 0.42653452 0.38042542 2 9 O 0.14733999 0.91167760 0.38021596 2 10 O 0.31783479 0.16209534 0.38316391 2 11 O 0.31803797 0.65138861 0.38013196 2 12 O 0.62897858 0.34803463 0.36473340 3 13 Zn 0.65636172 0.82925124 0.37051221 3 14 Zn 1.00508559 0.35575461 0.36494445 3 15 Zn 0.98015459 0.82931216 0.37044685 3 16 Zn 0.31745657 0.30122291 0.36177953 3 17 Zn 0.31776691 0.83941845 0.36992459 3 18 Zn 0.48407662 0.07754042 0.37164224 3 19 Zn 0.50541198 0.61531472 0.35947308 3 20 Zn 0.15102031 0.07782997 0.37159490 3 21 Zn 0.13046623 0.61552413 0.35988262 3 22 Zn 0.81801573 0.05957362 0.36071082 3 23 Zn 0.81728725 0.58776521 0.36997782 3 24 Zn 0.64858520 0.33116541 0.32433451 2 25 O 0.65295334 0.82778884 0.32481805 2 26 O 0.98658524 0.33212901 0.32458840 2 27 O 0.98252833 0.82811755 0.32492107 2 28 O 0.31762458 0.32637343 0.32184241 2 29 O 0.31766789 0.82816411 0.32586019 2 30 O 0.48543080 0.08180784 0.32627086 2 31 O 0.48535029 0.58299909 0.32023818 2 32 O 0.15019492 0.08166234 0.32629257 2 33 O 0.15023602 0.58288854 0.32067057 2 34 O 0.81757811 0.08623719 0.32094152 2 35 O 0.81741467 0.57519245 0.32609234 2 36 O 0.81766942 0.41262475 0.30927178 3 37 Zn 0.81771814 0.91138198 0.30940758 3 38 Zn 0.15155231 0.41303103 0.30850872 3 39 Zn 0.15026007 0.91250522 0.31132910 3 40 Zn 0.48376470 0.41292665 0.30850227 3 41 Zn 0.48521325 0.91247902 0.31137130 3 42 Zn 0.64218914 0.16277491 0.30831847 3 43 Zn 0.66094709 0.66641739 0.30791526 3 44 Zn 0.31770857 0.15346484 0.30878322 3 45 Zn 0.31753059 0.67129689 0.30734773 3 46 Zn 0.99320350 0.16317902 0.30868384 3 47 Zn 0.97460458 0.66610897 0.30838250 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 0.31859399 0.50319433 0.38995125 1 133 Al 0.81898563 0.24277718 0.39364286 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.0616 D Electric field for dipole correction = -0.000000 0.000000 0.001399 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8167 -118089.8022 -118089.8022 0.0067 -4.1477 Dipole moment in unit cell = 0.0000 -0.0000 -4.2767 D Electric field for dipole correction = -0.000000 0.000000 0.001182 Ry/Bohr/e siesta: 2 -118089.8310 -118089.8183 -118089.8183 0.0107 -4.2211 Dipole moment in unit cell = 0.0000 -0.0000 -4.8618 D Electric field for dipole correction = -0.000000 0.000000 0.001344 Ry/Bohr/e siesta: 3 -118089.8173 -118089.8072 -118089.8072 0.0049 -4.1661 Dipole moment in unit cell = 0.0000 -0.0000 -4.8810 D Electric field for dipole correction = -0.000000 0.000000 0.001349 Ry/Bohr/e siesta: 4 -118089.8171 -118089.8094 -118089.8094 0.0037 -4.1623 Dipole moment in unit cell = 0.0000 -0.0000 -4.8875 D Electric field for dipole correction = -0.000000 0.000000 0.001351 Ry/Bohr/e siesta: 5 -118089.8171 -118089.8145 -118089.8145 0.0011 -4.1576 Dipole moment in unit cell = 0.0000 -0.0000 -4.8972 D Electric field for dipole correction = -0.000000 0.000000 0.001354 Ry/Bohr/e siesta: 6 -118089.8169 -118089.8164 -118089.8164 0.0005 -4.1604 Dipole moment in unit cell = 0.0000 -0.0000 -4.8963 D Electric field for dipole correction = -0.000000 0.000000 0.001353 Ry/Bohr/e siesta: E_KS(eV) = -118089.8164 siesta: Atomic forces (eV/Ang): 1 -0.114622 0.051769 -0.009093 2 0.068118 -0.016416 -0.007629 3 0.039188 -0.010665 -0.008290 4 -0.040697 0.013643 -0.021798 5 0.076503 -0.004887 0.017783 6 0.090109 0.027651 0.018957 7 0.030573 0.044501 -0.002886 8 0.018261 -0.050879 0.036339 9 -0.059283 -0.048708 -0.070652 10 -0.043781 -0.007036 -0.024179 11 -0.005611 -0.016245 -0.054852 12 0.011189 0.045505 -0.090600 13 0.051657 0.001600 0.037939 14 0.031592 -0.010752 0.006650 15 0.016847 -0.045849 0.056969 16 -0.008502 -0.019226 0.008378 17 0.015855 -0.017482 -0.059799 18 0.001745 -0.023108 0.011840 19 -0.013470 0.010682 0.010714 20 -0.104074 -0.034188 -0.060647 21 0.041853 0.007938 0.035003 22 0.068366 -0.025689 -0.122760 23 -0.026360 0.022858 -0.021300 24 -0.007374 -0.091204 -0.015724 25 0.005570 -0.010898 -0.007843 26 -0.007205 0.033239 0.010969 27 0.001514 -0.002722 0.009410 28 0.013743 0.025243 0.012427 29 -0.006176 0.056697 -0.016915 30 -0.000686 0.001538 -0.017362 31 -0.035223 0.035915 -0.013782 32 -0.028457 -0.005979 -0.005382 33 0.038511 0.031272 -0.008019 34 0.043178 -0.025997 -0.047785 35 0.004556 -0.010108 -0.021170 36 -0.007410 0.055750 -0.076128 37 -0.009324 0.021213 0.009551 38 -0.001894 -0.006611 -0.036580 39 -0.001904 0.008953 -0.024053 40 0.006094 -0.004741 -0.009810 41 0.005944 0.007620 -0.015826 42 -0.001616 0.002375 -0.009232 43 -0.007473 0.001919 -0.054002 44 0.042271 0.055971 -0.029038 45 0.003752 -0.060622 -0.012343 46 0.001185 0.039824 -0.048613 47 -0.000300 -0.019055 -0.008357 48 -0.031868 0.037043 -0.001624 49 -0.005065 -0.031266 0.606041 50 -0.004343 -0.030294 0.354746 51 -0.024406 -0.034846 0.167147 52 0.010311 0.023854 0.870791 53 0.027373 -0.044422 0.139051 54 -0.003997 0.017678 0.871424 55 -0.070573 0.130477 0.619987 56 0.135810 -0.075455 0.425674 57 0.065784 0.133997 0.622676 58 -0.141393 -0.093905 0.470977 59 0.002460 -0.044428 0.739268 60 -0.004017 -0.021223 0.100793 61 -0.001245 -0.062909 0.028686 62 0.009294 0.077179 -0.205360 63 -0.025498 -0.125103 -0.103115 64 0.000396 0.074245 -0.047555 65 0.034674 -0.124049 -0.089610 66 -0.001043 0.083358 -0.042296 67 -0.000689 -0.108184 -0.208167 68 -0.003122 0.125353 -0.134282 69 0.027036 -0.094469 -0.278278 70 0.057747 0.083092 -0.116320 71 -0.022731 -0.080663 -0.286752 72 -0.052257 0.105631 -0.131553 73 -0.000152 0.033563 0.041813 74 -0.003102 -0.025630 0.052767 75 0.010349 0.034467 0.011571 76 0.007875 -0.012806 0.067816 77 -0.005721 0.033533 0.005050 78 0.000152 -0.016673 0.054664 79 0.000491 0.015213 0.107585 80 0.001327 -0.019554 0.024916 81 -0.006671 0.015325 0.106526 82 -0.005145 -0.014908 0.039581 83 0.008816 0.013679 0.114028 84 0.005388 -0.019216 0.050113 85 0.011460 0.008647 0.047878 86 0.000557 0.063440 0.050394 87 -0.002888 0.008839 0.061216 88 -0.005107 0.070135 0.052902 89 -0.010696 0.006654 0.052115 90 0.001571 0.062292 0.052148 91 0.001607 -0.007548 -0.151321 92 0.005403 -0.025480 -0.118120 93 0.001330 -0.005623 -0.161482 94 0.002304 -0.035374 -0.128025 95 -0.003866 -0.011171 -0.159670 96 -0.008248 -0.020500 -0.115725 97 0.000485 0.030926 0.167371 98 0.001366 0.011921 0.168477 99 -0.002383 0.030906 0.171195 100 -0.000221 0.014387 0.169800 101 0.002432 0.029767 0.171307 102 0.000526 0.013834 0.170877 103 0.001915 -0.021739 0.036823 104 0.001842 -0.017064 0.023253 105 -0.000635 -0.021250 0.036750 106 0.000773 -0.017621 0.016539 107 -0.000878 -0.020294 0.037317 108 -0.001435 -0.016879 0.019629 109 -0.001571 -0.174252 -0.171354 110 -0.000501 -0.160184 -0.176614 111 0.001342 -0.173397 -0.171509 112 0.000203 -0.159718 -0.175890 113 -0.000847 -0.171062 -0.174694 114 -0.000625 -0.161188 -0.175984 115 -0.000307 0.063031 -0.209277 116 0.000590 0.073215 -0.203070 117 -0.000243 0.062662 -0.208251 118 -0.002266 0.071554 -0.204318 119 0.000246 0.059239 -0.209173 120 -0.000191 0.073468 -0.201574 121 0.000263 0.069034 -0.341527 122 0.000062 0.064213 -0.339439 123 -0.000028 0.069433 -0.335944 124 0.000222 0.065696 -0.335778 125 -0.000342 0.068402 -0.349514 126 -0.000050 0.062927 -0.350840 127 0.000065 -0.029701 -0.204830 128 0.000013 -0.030404 -0.207406 129 0.000035 -0.030584 -0.209828 130 -0.000051 -0.030715 -0.209536 131 -0.000086 -0.028595 -0.196531 132 -0.000027 -0.028795 -0.195802 133 0.158204 -0.038375 -0.024776 134 -0.084774 0.044443 0.009172 ---------------------------------------- Tot 0.255526 -0.246153 -0.603383 ---------------------------------------- Max 0.871424 Res 0.127888 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.158204 constrained Stress-tensor-Voigt (kbar): -18.97 -17.58 -7.68 -0.02 -0.51 -0.04 (Free)E + p*V (eV/cell) -118041.0304 Target enthalpy (eV/cell) -118089.8164 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 2.029 0.466 0.037 0.190 0.247 0.208 0.116 0.070 0.109 0.142 0.114 0.060 0.118 0.151 134 2.086 0.515 0.035 0.212 0.246 0.202 0.116 0.072 0.114 0.146 0.104 0.069 0.112 0.142 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.765 1.795 -0.014 1.753 1.752 1.729 -0.095 -0.084 -0.097 0.006 0.004 0.003 0.005 0.006 2 6.793 1.841 -0.030 1.655 1.922 1.681 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.006 3 6.748 1.815 -0.019 1.733 1.735 1.724 -0.094 -0.080 -0.095 0.006 0.004 0.003 0.006 0.008 4 6.769 1.872 -0.038 1.701 1.822 1.665 -0.087 -0.129 -0.070 0.007 0.007 0.007 0.007 0.005 5 6.750 1.817 -0.020 1.735 1.739 1.722 -0.095 -0.081 -0.095 0.006 0.004 0.003 0.006 0.008 6 6.772 1.873 -0.039 1.703 1.822 1.666 -0.087 -0.128 -0.071 0.007 0.007 0.007 0.007 0.005 7 6.756 1.824 -0.024 1.758 1.746 1.706 -0.107 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.780 1.864 -0.037 1.650 1.850 1.713 -0.072 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.771 1.796 -0.015 1.760 1.753 1.729 -0.096 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 10 6.793 1.842 -0.030 1.655 1.921 1.681 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.006 11 6.774 1.865 -0.036 1.691 1.851 1.663 -0.075 -0.134 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.778 1.823 -0.025 1.756 1.742 1.735 -0.109 -0.084 -0.093 0.009 0.008 0.004 0.004 0.007 25 6.811 1.858 -0.043 1.790 1.712 1.769 -0.109 -0.095 -0.105 0.007 0.007 0.006 0.007 0.006 26 6.786 1.860 -0.040 1.733 1.761 1.740 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 27 6.809 1.858 -0.042 1.788 1.712 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.787 1.860 -0.040 1.733 1.761 1.741 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.785 1.733 1.766 -0.111 -0.098 -0.104 0.006 0.008 0.006 0.008 0.007 30 6.797 1.860 -0.041 1.747 1.748 1.757 -0.099 -0.106 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.783 1.861 -0.040 1.757 1.733 1.737 -0.100 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.820 1.860 -0.045 1.769 1.734 1.783 -0.106 -0.099 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.785 1.861 -0.040 1.757 1.735 1.737 -0.100 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.819 1.860 -0.045 1.769 1.733 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.818 1.862 -0.046 1.786 1.729 1.766 -0.111 -0.097 -0.105 0.007 0.007 0.006 0.008 0.007 36 6.783 1.858 -0.039 1.745 1.721 1.767 -0.097 -0.101 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.043 1.779 1.755 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.821 1.855 -0.042 1.765 1.755 1.769 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.821 1.856 -0.043 1.767 1.756 1.764 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.762 1.755 1.763 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.832 1.855 -0.043 1.772 1.761 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.771 -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 1.770 -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 11.139 0.316 0.259 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.211 14 11.206 0.355 0.234 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.233 0.243 15 11.143 0.320 0.258 1.974 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.212 0.230 0.213 16 11.207 0.355 0.235 1.972 1.980 1.974 1.981 1.975 0.005 0.004 0.007 0.004 0.006 0.232 0.234 0.244 17 11.179 0.308 0.303 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.226 0.237 0.209 18 11.190 0.364 0.229 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.235 0.255 19 11.197 0.390 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.212 20 11.176 0.304 0.314 1.976 1.976 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.202 0.231 0.231 21 11.195 0.390 0.210 1.975 1.982 1.975 1.983 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.213 22 11.178 0.298 0.318 1.976 1.977 1.966 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.204 0.232 0.233 23 11.174 0.329 0.296 1.982 1.963 1.966 1.980 1.969 0.006 0.008 0.009 0.007 0.004 0.226 0.232 0.197 24 11.213 0.380 0.231 1.971 1.983 1.975 1.978 1.973 0.006 0.004 0.008 0.006 0.006 0.201 0.234 0.256 37 11.195 0.381 0.211 1.978 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.228 38 11.210 0.373 0.221 1.977 1.980 1.975 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.230 0.235 0.237 39 11.171 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.231 0.432 0.187 1.977 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.226 0.235 41 11.169 0.337 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.232 0.434 0.186 1.977 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 43 11.196 0.382 0.212 1.977 1.979 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.235 44 11.216 0.375 0.222 1.978 1.979 1.974 1.979 1.977 0.005 0.006 0.006 0.005 0.005 0.239 0.236 0.231 45 11.219 0.393 0.212 1.979 1.979 1.976 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.176 0.339 0.235 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.232 0.230 0.227 47 11.196 0.384 0.210 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.218 0.379 0.220 1.978 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.239 0.236 0.231 61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.178 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.235 0.234 63 11.177 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.232 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.232 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.227 70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.231 0.230 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 0.230 0.231 0.227 72 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 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 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 cgvc: Finished line minimization 16. Mean atomic displacement = 0.0068 * Maximum dynamic memory allocated = 353 MB siesta: ============================== Begin CG move = 42 ============================== outcoor: Atomic coordinates (fractional): 0.46374002 0.42552574 0.37985146 2 1 O 0.48873172 0.91141054 0.38010102 2 2 O 0.97220177 0.18115731 0.38197680 2 3 O 0.98412721 0.66029938 0.38252670 2 4 O 0.66562615 0.17936967 0.38239462 2 5 O 0.65046615 0.66046305 0.38243587 2 6 O 0.81687680 0.39496849 0.38425243 2 7 O 0.81826126 0.91993624 0.38152432 2 8 O 0.17287562 0.42639511 0.38021996 2 9 O 0.14727671 0.91174213 0.38020094 2 10 O 0.31783838 0.16203786 0.38307828 2 11 O 0.31812448 0.65112378 0.37990860 2 12 O 0.62912377 0.34801213 0.36475011 3 13 Zn 0.65691263 0.82921737 0.37053938 3 14 Zn 1.00532986 0.35520842 0.36501094 3 15 Zn 0.97996123 0.82924893 0.37047094 3 16 Zn 0.31749907 0.30097395 0.36162112 3 17 Zn 0.31782704 0.83920753 0.36992888 3 18 Zn 0.48387433 0.07757970 0.37165159 3 19 Zn 0.50502762 0.61545173 0.35926860 3 20 Zn 0.15127837 0.07791639 0.37164532 3 21 Zn 0.13074078 0.61567396 0.35957457 3 22 Zn 0.81789980 0.05986854 0.36068754 3 23 Zn 0.81725218 0.58745869 0.36993941 3 24 Zn 0.64853349 0.33078629 0.32431534 2 25 O 0.65306935 0.82803522 0.32485613 2 26 O 0.98663033 0.33186105 0.32461300 2 27 O 0.98243389 0.82834840 0.32496654 2 28 O 0.31758714 0.32633765 0.32178377 2 29 O 0.31768601 0.82803586 0.32581193 2 30 O 0.48527427 0.08156428 0.32619207 2 31 O 0.48520715 0.58298053 0.32006800 2 32 O 0.15042895 0.08132824 0.32619256 2 33 O 0.15055964 0.58270389 0.32050382 2 34 O 0.81752961 0.08637220 0.32087075 2 35 O 0.81729675 0.57537652 0.32600477 2 36 O 0.81761748 0.41261116 0.30927655 3 37 Zn 0.81772689 0.91147493 0.30933912 3 38 Zn 0.15131563 0.41298943 0.30846751 3 39 Zn 0.15027059 0.91256128 0.31130081 3 40 Zn 0.48399598 0.41287925 0.30846820 3 41 Zn 0.48523840 0.91255656 0.31136027 3 42 Zn 0.64209321 0.16269161 0.30819732 3 43 Zn 0.66112828 0.66703041 0.30788192 3 44 Zn 0.31771708 0.15336091 0.30877829 3 45 Zn 0.31753185 0.67160827 0.30726778 3 46 Zn 0.99319090 0.16304624 0.30867522 3 47 Zn 0.97448713 0.66653591 0.30842791 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 0.31933129 0.50286467 0.38989352 1 133 Al 0.81882310 0.24296903 0.39380696 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.5242 D Electric field for dipole correction = -0.000000 0.000000 0.001250 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8289 -118089.8493 -118089.8493 0.0227 -4.1739 Dipole moment in unit cell = 0.0000 -0.0000 -5.9852 D Electric field for dipole correction = -0.000000 0.000000 0.001654 Ry/Bohr/e siesta: 2 -118089.8463 -118089.8051 -118089.8051 0.0196 -4.0574 Dipole moment in unit cell = 0.0000 -0.0000 -5.1243 D Electric field for dipole correction = -0.000000 0.000000 0.001416 Ry/Bohr/e siesta: 3 -118089.8234 -118089.8340 -118089.8340 0.0133 -4.1237 Dipole moment in unit cell = 0.0000 -0.0000 -5.0538 D Electric field for dipole correction = -0.000000 0.000000 0.001397 Ry/Bohr/e siesta: 4 -118089.8229 -118089.8285 -118089.8285 0.0080 -4.1368 Dipole moment in unit cell = 0.0000 -0.0000 -4.8694 D Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e siesta: 5 -118089.8237 -118089.8225 -118089.8225 0.0020 -4.1622 Dipole moment in unit cell = 0.0000 -0.0000 -4.8321 D Electric field for dipole correction = -0.000000 0.000000 0.001336 Ry/Bohr/e siesta: 6 -118089.8234 -118089.8221 -118089.8221 0.0010 -4.1550 Dipole moment in unit cell = 0.0000 -0.0000 -4.8433 D Electric field for dipole correction = -0.000000 0.000000 0.001339 Ry/Bohr/e siesta: 7 -118089.8233 -118089.8219 -118089.8219 0.0010 -4.1529 Dipole moment in unit cell = 0.0000 -0.0000 -4.8436 D Electric field for dipole correction = -0.000000 0.000000 0.001339 Ry/Bohr/e siesta: 8 -118089.8233 -118089.8224 -118089.8224 0.0002 -4.1529 Dipole moment in unit cell = 0.0000 -0.0000 -4.8435 D Electric field for dipole correction = -0.000000 0.000000 0.001339 Ry/Bohr/e siesta: E_KS(eV) = -118089.8224 siesta: Atomic forces (eV/Ang): 1 0.084254 -0.050059 -0.027855 2 0.053415 -0.005990 -0.030999 3 -0.071095 0.018367 0.043756 4 0.008272 -0.055802 -0.071689 5 -0.003149 -0.009711 -0.009081 6 0.013864 -0.050522 -0.035706 7 0.011805 -0.026300 0.006492 8 0.010872 -0.019336 0.019353 9 0.061464 0.021851 -0.005475 10 -0.018000 -0.020232 -0.030384 11 0.016544 0.024029 -0.026469 12 0.007184 0.016173 -0.045839 13 0.051721 0.005458 0.023137 14 0.052032 0.029155 0.011798 15 -0.021961 0.020212 0.036910 16 -0.010788 0.017089 0.014240 17 -0.005690 0.033206 0.009912 18 0.005233 0.019739 0.017422 19 0.042005 -0.050981 -0.003701 20 0.031676 -0.005738 0.068851 21 -0.026538 -0.041331 -0.001358 22 -0.017513 -0.035988 0.088748 23 -0.007877 -0.040222 -0.020159 24 0.015977 -0.027574 0.005410 25 0.010164 0.014362 0.025206 26 -0.009675 0.036471 0.008998 27 -0.015311 0.012843 0.008487 28 0.019464 0.023054 0.002588 29 0.004900 0.063449 -0.052575 30 -0.000893 0.031154 0.013279 31 -0.000615 0.065957 0.019058 32 0.014436 0.010614 0.003570 33 0.009947 0.064139 0.030610 34 -0.004221 0.000192 -0.099394 35 -0.005926 -0.030217 0.009734 36 -0.002843 0.039537 -0.051274 37 0.008278 0.016011 0.013516 38 0.001223 -0.009204 0.013930 39 0.023713 -0.017620 -0.021896 40 0.001558 -0.037059 0.001573 41 -0.032119 0.004437 -0.017266 42 -0.010523 -0.030402 -0.004747 43 -0.018848 0.002648 -0.053346 44 0.009233 0.097896 -0.028335 45 -0.000441 -0.034570 -0.039776 46 0.003170 -0.019975 -0.030666 47 0.018856 0.007797 -0.001569 48 -0.010217 0.070246 -0.010756 49 -0.007059 -0.034465 0.605906 50 -0.005904 -0.029836 0.336849 51 -0.026421 -0.037574 0.142801 52 0.008352 0.020903 0.862874 53 0.031158 -0.048598 0.118319 54 -0.000019 0.016795 0.867270 55 -0.069360 0.129789 0.587831 56 0.137293 -0.066738 0.412101 57 0.063011 0.131329 0.613049 58 -0.144675 -0.086973 0.479103 59 0.005566 -0.045575 0.728550 60 -0.003134 -0.016610 0.058947 61 0.005614 -0.059011 0.023966 62 0.012864 0.076497 -0.201994 63 -0.034473 -0.125502 -0.107374 64 -0.000239 0.072973 -0.044085 65 0.036183 -0.120976 -0.088458 66 -0.003893 0.083285 -0.037598 67 -0.001846 -0.109697 -0.205612 68 -0.004111 0.124745 -0.138314 69 0.027840 -0.094673 -0.278117 70 0.063007 0.077146 -0.120969 71 -0.022337 -0.073659 -0.290884 72 -0.056582 0.103170 -0.139126 73 -0.001322 0.033015 0.044210 74 -0.003713 -0.025451 0.052229 75 0.011814 0.034240 0.012371 76 0.008501 -0.012466 0.067834 77 -0.006053 0.032874 0.004077 78 0.000208 -0.016370 0.053591 79 0.000909 0.015238 0.106125 80 0.001681 -0.019108 0.024734 81 -0.007316 0.015001 0.105350 82 -0.006184 -0.013811 0.039870 83 0.009005 0.012306 0.114699 84 0.006111 -0.018372 0.051363 85 0.012565 0.009505 0.048166 86 0.000836 0.062897 0.051096 87 -0.003525 0.009476 0.061943 88 -0.005550 0.069840 0.053181 89 -0.011158 0.007166 0.050642 90 0.001720 0.061606 0.051991 91 0.001683 -0.007566 -0.150691 92 0.005567 -0.025172 -0.118066 93 0.001985 -0.005497 -0.161255 94 0.002689 -0.035953 -0.129079 95 -0.004596 -0.011291 -0.159405 96 -0.008798 -0.020661 -0.116056 97 0.000635 0.030771 0.167324 98 0.001466 0.012068 0.168426 99 -0.002625 0.030682 0.171306 100 -0.000307 0.014558 0.169763 101 0.002534 0.029627 0.171709 102 0.000483 0.014063 0.171033 103 0.001790 -0.021797 0.036739 104 0.001754 -0.016970 0.023563 105 -0.000495 -0.021257 0.036736 106 0.000905 -0.017585 0.016746 107 -0.000905 -0.020340 0.037011 108 -0.001465 -0.016908 0.019594 109 -0.001731 -0.174209 -0.171457 110 -0.000589 -0.160259 -0.176606 111 0.001390 -0.173410 -0.171482 112 0.000207 -0.159869 -0.175802 113 -0.000735 -0.170983 -0.174913 114 -0.000536 -0.161282 -0.175937 115 -0.000213 0.063201 -0.209173 116 0.000722 0.073125 -0.203080 117 -0.000234 0.062861 -0.208307 118 -0.002304 0.071477 -0.204423 119 0.000141 0.059359 -0.209044 120 -0.000286 0.073402 -0.201562 121 0.000291 0.068982 -0.341535 122 0.000087 0.064236 -0.339462 123 -0.000047 0.069369 -0.335944 124 0.000189 0.065737 -0.335784 125 -0.000356 0.068342 -0.349531 126 -0.000044 0.062943 -0.350883 127 0.000070 -0.029696 -0.204761 128 0.000014 -0.030392 -0.207341 129 0.000032 -0.030578 -0.209760 130 -0.000053 -0.030701 -0.209468 131 -0.000088 -0.028597 -0.196464 132 -0.000025 -0.028790 -0.195738 133 -0.133987 0.058738 -0.057825 134 0.082870 0.065645 -0.053136 ---------------------------------------- Tot 0.263465 -0.048993 -0.359250 ---------------------------------------- Max 0.867270 Res 0.126304 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.133987 constrained Stress-tensor-Voigt (kbar): -18.87 -17.58 -7.79 0.01 -0.54 -0.01 (Free)E + p*V (eV/cell) -118041.0343 Target enthalpy (eV/cell) -118089.8224 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 2.025 0.466 0.037 0.191 0.247 0.209 0.116 0.069 0.108 0.141 0.113 0.060 0.117 0.151 134 2.088 0.519 0.035 0.213 0.245 0.203 0.116 0.072 0.114 0.145 0.104 0.069 0.112 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.770 1.796 -0.016 1.755 1.752 1.735 -0.095 -0.084 -0.099 0.006 0.004 0.003 0.005 0.006 2 6.792 1.841 -0.030 1.654 1.922 1.681 -0.077 -0.148 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.746 1.815 -0.018 1.733 1.735 1.722 -0.094 -0.080 -0.094 0.006 0.004 0.003 0.006 0.008 4 6.768 1.872 -0.038 1.700 1.822 1.666 -0.086 -0.129 -0.071 0.007 0.007 0.007 0.007 0.005 5 6.752 1.818 -0.020 1.735 1.737 1.725 -0.095 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 6 6.771 1.873 -0.039 1.702 1.822 1.667 -0.086 -0.129 -0.071 0.007 0.007 0.007 0.007 0.005 7 6.754 1.824 -0.023 1.755 1.746 1.706 -0.107 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.779 1.865 -0.037 1.650 1.849 1.714 -0.073 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.769 1.795 -0.015 1.760 1.754 1.727 -0.096 -0.084 -0.097 0.006 0.004 0.003 0.005 0.006 10 6.792 1.842 -0.030 1.654 1.921 1.681 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.006 11 6.775 1.864 -0.036 1.693 1.852 1.662 -0.075 -0.134 -0.082 0.006 0.006 0.006 0.008 0.006 12 6.778 1.823 -0.025 1.756 1.743 1.737 -0.109 -0.084 -0.093 0.009 0.008 0.004 0.004 0.007 25 6.811 1.858 -0.043 1.789 1.711 1.769 -0.108 -0.095 -0.105 0.007 0.007 0.006 0.007 0.006 26 6.786 1.860 -0.040 1.733 1.760 1.740 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 27 6.809 1.858 -0.042 1.787 1.712 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.787 1.860 -0.040 1.732 1.760 1.741 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.786 1.732 1.766 -0.111 -0.098 -0.105 0.006 0.008 0.006 0.008 0.007 30 6.798 1.860 -0.041 1.747 1.748 1.757 -0.099 -0.106 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.784 1.861 -0.040 1.757 1.734 1.738 -0.100 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.821 1.861 -0.045 1.768 1.734 1.784 -0.106 -0.099 -0.111 0.007 0.007 0.006 0.008 0.007 33 6.785 1.861 -0.040 1.756 1.737 1.737 -0.100 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.821 1.860 -0.045 1.769 1.734 1.784 -0.107 -0.098 -0.111 0.007 0.007 0.006 0.008 0.007 35 6.818 1.862 -0.046 1.786 1.728 1.766 -0.111 -0.097 -0.105 0.007 0.007 0.006 0.008 0.007 36 6.783 1.858 -0.039 1.744 1.722 1.767 -0.097 -0.102 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.773 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.834 1.854 -0.043 1.779 1.755 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.822 1.855 -0.042 1.765 1.755 1.770 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.820 1.856 -0.043 1.767 1.756 1.764 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.762 1.755 1.762 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.833 1.855 -0.044 1.772 1.761 1.773 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.771 -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 1.770 -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 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.211 14 11.206 0.356 0.234 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.233 0.243 15 11.143 0.319 0.258 1.974 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.213 16 11.207 0.355 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.234 0.243 17 11.178 0.306 0.304 1.982 1.966 1.967 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.226 0.237 0.209 18 11.191 0.366 0.228 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.235 0.255 19 11.198 0.392 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.211 20 11.177 0.306 0.313 1.976 1.976 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.201 0.231 0.231 21 11.195 0.390 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.213 22 11.178 0.301 0.316 1.976 1.977 1.966 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.203 0.232 0.233 23 11.174 0.331 0.295 1.982 1.963 1.966 1.980 1.969 0.006 0.008 0.009 0.007 0.004 0.226 0.231 0.196 24 11.214 0.382 0.230 1.971 1.983 1.975 1.978 1.973 0.006 0.004 0.008 0.006 0.006 0.201 0.234 0.256 37 11.196 0.383 0.210 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.228 38 11.210 0.372 0.221 1.977 1.980 1.975 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.230 0.235 0.237 39 11.170 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.230 0.431 0.187 1.977 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 41 11.169 0.336 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.231 0.433 0.187 1.977 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 43 11.195 0.380 0.213 1.977 1.979 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.235 44 11.216 0.374 0.223 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.006 0.005 0.005 0.239 0.236 0.231 45 11.219 0.390 0.213 1.978 1.979 1.976 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.174 0.335 0.237 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.227 47 11.196 0.384 0.211 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.219 0.378 0.221 1.978 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.239 0.236 0.231 61 11.160 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.177 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.235 0.233 63 11.178 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.160 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.232 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.227 70 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.231 0.230 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 0.230 0.231 0.227 72 11.177 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 354 MB siesta: ============================== Begin CG move = 43 ============================== outcoor: Atomic coordinates (fractional): 0.46378315 0.42552526 0.37987036 2 1 O 0.48870876 0.91141732 0.38009685 2 2 O 0.97216821 0.18113610 0.38197798 2 3 O 0.98411169 0.66028287 0.38253799 2 4 O 0.66556750 0.17938045 0.38238648 2 5 O 0.65046120 0.66043898 0.38244320 2 6 O 0.81687037 0.39492836 0.38424752 2 7 O 0.81824200 0.91990425 0.38151598 2 8 O 0.17286414 0.42640878 0.38024012 2 9 O 0.14728292 0.91173580 0.38020241 2 10 O 0.31783803 0.16204350 0.38308668 2 11 O 0.31811600 0.65114976 0.37993051 2 12 O 0.62910953 0.34801433 0.36474847 3 13 Zn 0.65685859 0.82922069 0.37053672 3 14 Zn 1.00530590 0.35526200 0.36500442 3 15 Zn 0.97998020 0.82925513 0.37046858 3 16 Zn 0.31749490 0.30099838 0.36163666 3 17 Zn 0.31782114 0.83922822 0.36992846 3 18 Zn 0.48389417 0.07757585 0.37165067 3 19 Zn 0.50506533 0.61543829 0.35928865 3 20 Zn 0.15125305 0.07790792 0.37164037 3 21 Zn 0.13071385 0.61565927 0.35960479 3 22 Zn 0.81791117 0.05983961 0.36068983 3 23 Zn 0.81725562 0.58748875 0.36994318 3 24 Zn 0.64853856 0.33082348 0.32431722 2 25 O 0.65305797 0.82801105 0.32485240 2 26 O 0.98662591 0.33188734 0.32461059 2 27 O 0.98244316 0.82832575 0.32496208 2 28 O 0.31759081 0.32634116 0.32178952 2 29 O 0.31768423 0.82804844 0.32581667 2 30 O 0.48528963 0.08158817 0.32619980 2 31 O 0.48522119 0.58298235 0.32008469 2 32 O 0.15040599 0.08136101 0.32620237 2 33 O 0.15052789 0.58272200 0.32052018 2 34 O 0.81753437 0.08635896 0.32087769 2 35 O 0.81730832 0.57535846 0.32601336 2 36 O 0.81762257 0.41261249 0.30927609 3 37 Zn 0.81772603 0.91146581 0.30934583 3 38 Zn 0.15133885 0.41299351 0.30847155 3 39 Zn 0.15026955 0.91255578 0.31130358 3 40 Zn 0.48397330 0.41288390 0.30847155 3 41 Zn 0.48523593 0.91254896 0.31136135 3 42 Zn 0.64210262 0.16269978 0.30820921 3 43 Zn 0.66111050 0.66697028 0.30788519 3 44 Zn 0.31771625 0.15337111 0.30877878 3 45 Zn 0.31753173 0.67157772 0.30727562 3 46 Zn 0.99319214 0.16305927 0.30867607 3 47 Zn 0.97449865 0.66649403 0.30842346 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 0.31925896 0.50289701 0.38989919 1 133 Al 0.81883905 0.24295021 0.39379086 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.8792 D Electric field for dipole correction = -0.000000 0.000000 0.001349 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8231 -118089.8196 -118089.8196 0.0012 -4.1516 Dipole moment in unit cell = 0.0000 -0.0000 -4.7394 D Electric field for dipole correction = -0.000000 0.000000 0.001310 Ry/Bohr/e siesta: 2 -118089.8245 -118089.8240 -118089.8240 0.0017 -4.1642 Dipole moment in unit cell = 0.0000 -0.0000 -4.8424 D Electric field for dipole correction = -0.000000 0.000000 0.001338 Ry/Bohr/e siesta: 3 -118089.8235 -118089.8209 -118089.8209 0.0006 -4.1549 Dipole moment in unit cell = 0.0000 -0.0000 -4.8493 D Electric field for dipole correction = -0.000000 0.000000 0.001340 Ry/Bohr/e siesta: 4 -118089.8232 -118089.8225 -118089.8225 0.0001 -4.1532 Dipole moment in unit cell = 0.0000 -0.0000 -4.8484 D Electric field for dipole correction = -0.000000 0.000000 0.001340 Ry/Bohr/e siesta: E_KS(eV) = -118089.8225 siesta: Atomic forces (eV/Ang): 1 0.063484 -0.040068 -0.025822 2 0.054571 -0.006743 -0.029470 3 -0.059175 0.015443 0.037373 4 0.004412 -0.050112 -0.068483 5 0.004499 -0.009776 -0.007375 6 0.019526 -0.044386 -0.031892 7 0.013818 -0.020081 0.005110 8 0.011641 -0.021656 0.020345 9 0.049165 0.015211 -0.012773 10 -0.019923 -0.019004 -0.030356 11 0.014743 0.020998 -0.029464 12 0.006415 0.019831 -0.050661 13 0.051298 0.005944 0.027668 14 0.049639 0.025248 0.012392 15 -0.016658 0.015108 0.040635 16 -0.010341 0.014082 0.014210 17 -0.003641 0.029582 0.003523 18 0.004900 0.015672 0.017659 19 0.037879 -0.046086 -0.002033 20 0.017748 -0.006469 0.054929 21 -0.021268 -0.036767 0.002003 22 -0.009096 -0.032433 0.069273 23 -0.009741 -0.034521 -0.020480 24 0.012886 -0.035205 0.003059 25 0.009154 0.011900 0.022332 26 -0.009986 0.036276 0.009054 27 -0.013513 0.011855 0.008299 28 0.019381 0.023496 0.003304 29 0.003942 0.062300 -0.050265 30 -0.000936 0.028010 0.010373 31 -0.003300 0.063508 0.016106 32 0.010858 0.009228 0.001580 33 0.012019 0.061722 0.027686 34 -0.000172 -0.001830 -0.095815 35 -0.005195 -0.028937 0.007280 36 -0.003220 0.040705 -0.053384 37 0.006804 0.016661 0.013281 38 0.001043 -0.010076 0.009976 39 0.017663 -0.012449 -0.021659 40 0.001234 -0.033386 0.000880 41 -0.029353 0.005059 -0.015891 42 -0.010164 -0.027996 -0.004629 43 -0.018462 0.003600 -0.053404 44 0.012121 0.092998 -0.027007 45 -0.000025 -0.037629 -0.037906 46 0.002239 -0.015485 -0.031845 47 0.017358 0.005107 -0.002313 48 -0.013188 0.066414 -0.010791 49 -0.006890 -0.034393 0.605795 50 -0.005818 -0.029946 0.338518 51 -0.026167 -0.037571 0.144898 52 0.008560 0.020965 0.863787 53 0.030732 -0.048434 0.120095 54 -0.000379 0.016735 0.867909 55 -0.069635 0.129862 0.590493 56 0.136846 -0.067347 0.413131 57 0.063397 0.131638 0.614015 58 -0.144054 -0.087462 0.478448 59 0.005340 -0.045296 0.729774 60 -0.003175 -0.016942 0.062486 61 0.005029 -0.059395 0.024482 62 0.012581 0.076434 -0.202227 63 -0.033661 -0.125447 -0.106975 64 -0.000102 0.073077 -0.044131 65 0.035993 -0.121218 -0.088531 66 -0.003727 0.083283 -0.037852 67 -0.001763 -0.109547 -0.205848 68 -0.004034 0.124922 -0.137973 69 0.027635 -0.094669 -0.278223 70 0.062477 0.077661 -0.120744 71 -0.022207 -0.074261 -0.290498 72 -0.056128 0.103392 -0.138627 73 -0.001190 0.033053 0.043990 74 -0.003668 -0.025513 0.052276 75 0.011666 0.034246 0.012328 76 0.008375 -0.012549 0.067983 77 -0.006008 0.032916 0.004187 78 0.000280 -0.016473 0.053817 79 0.000868 0.015348 0.106380 80 0.001666 -0.019123 0.024759 81 -0.007248 0.015083 0.105459 82 -0.006074 -0.013877 0.039745 83 0.008962 0.012499 0.114685 84 0.006015 -0.018455 0.051165 85 0.012478 0.009425 0.048156 86 0.000799 0.062975 0.051055 87 -0.003479 0.009410 0.061881 88 -0.005517 0.069893 0.053123 89 -0.011122 0.007113 0.050745 90 0.001728 0.061700 0.051989 91 0.001669 -0.007577 -0.150771 92 0.005539 -0.025207 -0.118083 93 0.001933 -0.005492 -0.161279 94 0.002654 -0.035914 -0.128999 95 -0.004530 -0.011302 -0.159454 96 -0.008735 -0.020659 -0.116034 97 0.000609 0.030772 0.167291 98 0.001455 0.012056 0.168410 99 -0.002626 0.030705 0.171269 100 -0.000311 0.014546 0.169738 101 0.002530 0.029631 0.171634 102 0.000501 0.014040 0.170981 103 0.001808 -0.021797 0.036714 104 0.001773 -0.016987 0.023506 105 -0.000508 -0.021257 0.036710 106 0.000895 -0.017584 0.016696 107 -0.000900 -0.020325 0.037012 108 -0.001459 -0.016897 0.019571 109 -0.001719 -0.174222 -0.171456 110 -0.000586 -0.160262 -0.176609 111 0.001382 -0.173419 -0.171493 112 0.000201 -0.159870 -0.175811 113 -0.000743 -0.171001 -0.174910 114 -0.000545 -0.161290 -0.175950 115 -0.000221 0.063194 -0.209187 116 0.000713 0.073151 -0.203097 117 -0.000231 0.062854 -0.208303 118 -0.002300 0.071503 -0.204429 119 0.000150 0.059358 -0.209049 120 -0.000283 0.073430 -0.201576 121 0.000287 0.069003 -0.341521 122 0.000085 0.064238 -0.339442 123 -0.000039 0.069381 -0.335924 124 0.000190 0.065740 -0.335761 125 -0.000357 0.068343 -0.349518 126 -0.000048 0.062952 -0.350856 127 0.000070 -0.029704 -0.204827 128 0.000013 -0.030404 -0.207405 129 0.000032 -0.030588 -0.209826 130 -0.000054 -0.030712 -0.209532 131 -0.000088 -0.028606 -0.196529 132 -0.000024 -0.028801 -0.195803 133 -0.102552 0.048217 -0.051286 134 0.064035 0.063823 -0.044505 ---------------------------------------- Tot 0.252131 -0.064366 -0.379153 ---------------------------------------- Max 0.867909 Res 0.126067 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.102552 constrained Stress-tensor-Voigt (kbar): -18.88 -17.58 -7.78 0.01 -0.53 -0.01 (Free)E + p*V (eV/cell) -118041.0264 Target enthalpy (eV/cell) -118089.8225 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 2.026 0.467 0.037 0.191 0.247 0.209 0.116 0.069 0.108 0.141 0.113 0.060 0.117 0.151 134 2.088 0.519 0.035 0.213 0.245 0.203 0.116 0.072 0.114 0.145 0.104 0.069 0.112 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.770 1.796 -0.015 1.755 1.752 1.734 -0.095 -0.084 -0.099 0.006 0.004 0.003 0.005 0.006 2 6.792 1.841 -0.030 1.654 1.922 1.681 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.006 3 6.746 1.815 -0.018 1.733 1.735 1.722 -0.094 -0.080 -0.094 0.006 0.004 0.003 0.006 0.008 4 6.768 1.872 -0.038 1.700 1.822 1.666 -0.086 -0.129 -0.071 0.007 0.007 0.007 0.007 0.005 5 6.751 1.818 -0.020 1.735 1.737 1.725 -0.095 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 6 6.771 1.873 -0.039 1.702 1.822 1.667 -0.087 -0.129 -0.071 0.007 0.007 0.007 0.007 0.005 7 6.754 1.824 -0.023 1.756 1.746 1.706 -0.107 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.780 1.865 -0.037 1.650 1.849 1.714 -0.072 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.769 1.795 -0.015 1.760 1.754 1.727 -0.096 -0.084 -0.097 0.006 0.004 0.003 0.005 0.006 10 6.793 1.842 -0.030 1.654 1.921 1.681 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.006 11 6.775 1.864 -0.037 1.693 1.852 1.662 -0.075 -0.134 -0.082 0.006 0.006 0.006 0.008 0.006 12 6.778 1.823 -0.025 1.756 1.743 1.737 -0.109 -0.084 -0.093 0.009 0.008 0.004 0.004 0.007 25 6.811 1.858 -0.043 1.789 1.712 1.769 -0.108 -0.095 -0.105 0.007 0.007 0.006 0.007 0.006 26 6.786 1.860 -0.040 1.733 1.760 1.740 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 27 6.809 1.858 -0.042 1.787 1.712 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.787 1.860 -0.040 1.732 1.760 1.741 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.786 1.732 1.766 -0.111 -0.098 -0.105 0.006 0.008 0.006 0.008 0.007 30 6.797 1.860 -0.041 1.747 1.748 1.757 -0.099 -0.106 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.784 1.861 -0.040 1.757 1.734 1.738 -0.100 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.821 1.861 -0.045 1.768 1.734 1.784 -0.106 -0.099 -0.111 0.007 0.007 0.006 0.008 0.007 33 6.785 1.861 -0.040 1.756 1.737 1.737 -0.100 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.820 1.860 -0.045 1.769 1.734 1.784 -0.107 -0.098 -0.111 0.007 0.007 0.006 0.008 0.007 35 6.818 1.862 -0.046 1.786 1.728 1.766 -0.111 -0.097 -0.105 0.007 0.007 0.006 0.008 0.007 36 6.783 1.858 -0.039 1.744 1.722 1.767 -0.097 -0.102 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.773 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.834 1.854 -0.043 1.779 1.755 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.822 1.855 -0.042 1.765 1.755 1.770 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.820 1.856 -0.043 1.767 1.756 1.764 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.762 1.755 1.762 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.833 1.855 -0.044 1.772 1.761 1.773 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.771 -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 1.770 -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 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.211 14 11.206 0.356 0.234 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.233 0.243 15 11.143 0.319 0.258 1.974 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.213 16 11.207 0.355 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.234 0.243 17 11.178 0.307 0.304 1.982 1.966 1.967 1.982 1.968 0.005 0.008 0.009 0.006 0.003 0.226 0.237 0.209 18 11.191 0.366 0.228 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.235 0.255 19 11.197 0.392 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.211 20 11.176 0.306 0.313 1.976 1.976 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.201 0.231 0.231 21 11.195 0.390 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.213 22 11.178 0.300 0.316 1.976 1.977 1.966 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.203 0.232 0.233 23 11.174 0.331 0.295 1.982 1.963 1.966 1.980 1.969 0.006 0.008 0.009 0.007 0.004 0.226 0.231 0.196 24 11.214 0.382 0.230 1.971 1.983 1.975 1.978 1.973 0.006 0.004 0.008 0.006 0.006 0.201 0.234 0.256 37 11.196 0.383 0.210 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.228 38 11.210 0.372 0.221 1.977 1.980 1.975 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.230 0.235 0.237 39 11.170 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.230 0.431 0.187 1.977 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 41 11.169 0.336 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.231 0.433 0.187 1.977 1.980 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 43 11.195 0.381 0.213 1.977 1.979 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.235 44 11.216 0.374 0.223 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.006 0.005 0.005 0.239 0.236 0.231 45 11.219 0.391 0.213 1.978 1.979 1.976 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.174 0.336 0.237 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.227 47 11.196 0.384 0.211 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.219 0.378 0.221 1.978 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.239 0.236 0.231 61 11.160 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.177 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.235 0.234 63 11.177 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.160 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.232 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.227 70 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.231 0.230 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 0.230 0.231 0.227 72 11.177 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 cgvc: Finished line minimization 17. Mean atomic displacement = 0.0062 * Maximum dynamic memory allocated = 354 MB siesta: ============================== Begin CG move = 44 ============================== outcoor: Atomic coordinates (fractional): 0.46390466 0.42530005 0.37970612 2 1 O 0.48922590 0.91133229 0.38008639 2 2 O 0.97200928 0.18136997 0.38201957 2 3 O 0.98424741 0.66011059 0.38236931 2 4 O 0.66600033 0.17925060 0.38243260 2 5 O 0.65062384 0.66035140 0.38235040 2 6 O 0.81700561 0.39508974 0.38428806 2 7 O 0.81845108 0.92000069 0.38160036 2 8 O 0.17326676 0.42640151 0.38008459 2 9 O 0.14710906 0.91167095 0.38015193 2 10 O 0.31793752 0.16212448 0.38298977 2 11 O 0.31821657 0.65108425 0.37971255 2 12 O 0.62954520 0.34803305 0.36479653 3 13 Zn 0.65755693 0.82934182 0.37057152 3 14 Zn 1.00536094 0.35497983 0.36510327 3 15 Zn 0.97978172 0.82929279 0.37050372 3 16 Zn 0.31749958 0.30099919 0.36153451 3 17 Zn 0.31789395 0.83917536 0.36995482 3 18 Zn 0.48400717 0.07733954 0.37165427 3 19 Zn 0.50492300 0.61549379 0.35922379 3 20 Zn 0.15128704 0.07775654 0.37167704 3 21 Zn 0.13083910 0.61557536 0.35948916 3 22 Zn 0.81776885 0.05984163 0.36064691 3 23 Zn 0.81731682 0.58708130 0.36992135 3 24 Zn 0.64856397 0.33063568 0.32433398 2 25 O 0.65307045 0.82838404 0.32489011 2 26 O 0.98656734 0.33177424 0.32463821 2 27 O 0.98250708 0.82861540 0.32499714 2 28 O 0.31759152 0.32667228 0.32168315 2 29 O 0.31769029 0.82812168 0.32579792 2 30 O 0.48516235 0.08178607 0.32616808 2 31 O 0.48519616 0.58302245 0.31997203 2 32 O 0.15064294 0.08148767 0.32617173 2 33 O 0.15074499 0.58258704 0.32028035 2 34 O 0.81746746 0.08628499 0.32083965 2 35 O 0.81720761 0.57571470 0.32588334 2 36 O 0.81763234 0.41269833 0.30929696 3 37 Zn 0.81773879 0.91147103 0.30931293 3 38 Zn 0.15129555 0.41289446 0.30841497 3 39 Zn 0.15028477 0.91240321 0.31128567 3 40 Zn 0.48393599 0.41288079 0.30842745 3 41 Zn 0.48518597 0.91244161 0.31134776 3 42 Zn 0.64191637 0.16266413 0.30805651 3 43 Zn 0.66131250 0.66791396 0.30782681 3 44 Zn 0.31772183 0.15308646 0.30872506 3 45 Zn 0.31754732 0.67169939 0.30717937 3 46 Zn 0.99329794 0.16299885 0.30866718 3 47 Zn 0.97433261 0.66716065 0.30843973 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 0.31908091 0.50294965 0.38979208 1 133 Al 0.81915108 0.24344352 0.39384235 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.6995 D Electric field for dipole correction = -0.000000 0.000000 0.001299 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8318 -118089.8835 -118089.8835 0.0192 -4.1505 Dipole moment in unit cell = 0.0000 -0.0000 -5.0843 D Electric field for dipole correction = -0.000000 0.000000 0.001405 Ry/Bohr/e siesta: 2 -118089.8365 -118089.8245 -118089.8245 0.0114 -4.1384 Dipole moment in unit cell = 0.0000 -0.0000 -4.8564 D Electric field for dipole correction = -0.000000 0.000000 0.001342 Ry/Bohr/e siesta: 3 -118089.8297 -118089.8595 -118089.8595 0.0111 -4.1458 Dipole moment in unit cell = 0.0000 -0.0000 -4.8022 D Electric field for dipole correction = -0.000000 0.000000 0.001327 Ry/Bohr/e siesta: 4 -118089.8297 -118089.8414 -118089.8414 0.0045 -4.1560 Dipole moment in unit cell = 0.0000 -0.0000 -4.7739 D Electric field for dipole correction = -0.000000 0.000000 0.001320 Ry/Bohr/e siesta: 5 -118089.8298 -118089.8362 -118089.8362 0.0026 -4.1597 Dipole moment in unit cell = 0.0000 -0.0000 -4.8107 D Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e siesta: 6 -118089.8295 -118089.8299 -118089.8299 0.0005 -4.1504 Dipole moment in unit cell = 0.0000 -0.0000 -4.8095 D Electric field for dipole correction = -0.000000 0.000000 0.001329 Ry/Bohr/e siesta: 7 -118089.8295 -118089.8298 -118089.8298 0.0005 -4.1506 Dipole moment in unit cell = 0.0000 -0.0000 -4.7848 D Electric field for dipole correction = -0.000000 0.000000 0.001323 Ry/Bohr/e siesta: E_KS(eV) = -118089.8294 siesta: Atomic forces (eV/Ang): 1 -0.032890 0.027561 0.029758 2 0.005945 -0.035489 -0.029194 3 0.004829 -0.023025 0.031659 4 -0.008428 -0.043261 -0.028413 5 0.031052 0.021405 -0.001340 6 0.008804 -0.037573 -0.026431 7 0.015423 0.033449 0.006742 8 0.021215 0.025791 0.020599 9 -0.024380 -0.001330 0.008651 10 0.017228 -0.031554 -0.011737 11 0.010036 -0.000909 -0.018764 12 -0.011805 0.027598 -0.005779 13 -0.011422 -0.027093 -0.021932 14 0.072918 -0.031572 0.016031 15 -0.000285 0.050161 -0.035974 16 -0.020008 -0.006853 0.011115 17 0.011584 0.025856 0.000390 18 0.023545 0.042253 -0.000262 19 0.024947 0.017792 -0.014038 20 0.068566 -0.024150 0.024097 21 -0.021827 0.010375 -0.022708 22 -0.008210 -0.040578 -0.010878 23 -0.006900 -0.026737 -0.007072 24 -0.002288 0.017894 -0.015474 25 0.010343 0.025919 0.019179 26 -0.001922 0.041559 0.018564 27 -0.008478 0.022625 0.034587 28 0.005898 0.027117 0.012431 29 -0.000473 -0.001287 -0.021104 30 -0.000917 0.016837 0.024474 31 0.023431 0.033803 0.020387 32 0.049751 0.046557 0.032797 33 -0.015526 0.032116 0.043027 34 -0.057874 0.051635 0.000380 35 -0.006149 -0.019609 0.006238 36 -0.000053 0.036704 -0.012781 37 -0.000746 -0.003932 0.002343 38 0.005092 0.007234 0.021370 39 0.008542 -0.021988 -0.003565 40 0.014687 0.018520 0.007239 41 0.007244 0.010716 0.013109 42 -0.007703 0.022134 0.003187 43 0.007033 0.007949 -0.025931 44 -0.040073 0.113148 -0.005536 45 0.002443 0.045999 -0.005110 46 0.017693 -0.033222 0.033716 47 0.003172 0.021498 0.005749 48 0.027664 0.097024 -0.015572 49 -0.008391 -0.038722 0.603378 50 -0.007587 -0.031250 0.331820 51 -0.028544 -0.043576 0.104489 52 0.008405 0.020028 0.863342 53 0.034543 -0.051924 0.088475 54 0.002046 0.016525 0.868145 55 -0.068576 0.127621 0.550902 56 0.136384 -0.053283 0.391293 57 0.061842 0.127164 0.609523 58 -0.147975 -0.073802 0.473329 59 0.007964 -0.050306 0.714110 60 0.000352 -0.007604 0.012200 61 0.012609 -0.057920 0.020415 62 0.017239 0.071143 -0.196679 63 -0.040661 -0.126784 -0.114799 64 0.000368 0.068866 -0.040383 65 0.034568 -0.118855 -0.090689 66 -0.008802 0.080178 -0.029872 67 -0.003684 -0.105460 -0.203382 68 -0.005359 0.122437 -0.143949 69 0.026964 -0.089582 -0.276418 70 0.064733 0.071107 -0.127675 71 -0.019648 -0.061534 -0.291520 72 -0.057217 0.101350 -0.148720 73 -0.002485 0.032652 0.047392 74 -0.004655 -0.024704 0.051263 75 0.012719 0.033938 0.015420 76 0.008949 -0.011650 0.068314 77 -0.005792 0.032168 0.005223 78 0.000719 -0.015647 0.052694 79 0.001512 0.014163 0.105177 80 0.002152 -0.018101 0.026156 81 -0.007633 0.013805 0.103295 82 -0.006509 -0.012121 0.040235 83 0.008709 0.010307 0.114963 84 0.005968 -0.017157 0.053030 85 0.013242 0.011278 0.048013 86 0.000899 0.062000 0.051992 87 -0.004239 0.010891 0.061508 88 -0.006071 0.068856 0.053174 89 -0.011117 0.008503 0.048648 90 0.002178 0.060501 0.051674 91 0.001322 -0.007620 -0.149767 92 0.005237 -0.025291 -0.118829 93 0.002763 -0.005365 -0.160495 94 0.003185 -0.036704 -0.130290 95 -0.005007 -0.011450 -0.159044 96 -0.008953 -0.021231 -0.117256 97 0.000797 0.030511 0.167701 98 0.001602 0.012397 0.168530 99 -0.002757 0.030342 0.171552 100 -0.000347 0.014873 0.169671 101 0.002500 0.029374 0.172290 102 0.000395 0.014457 0.171171 103 0.001618 -0.021987 0.036527 104 0.001641 -0.016944 0.024001 105 -0.000420 -0.021391 0.036758 106 0.000948 -0.017563 0.017295 107 -0.000803 -0.020488 0.036730 108 -0.001387 -0.016979 0.019845 109 -0.001822 -0.173960 -0.172001 110 -0.000611 -0.160237 -0.176818 111 0.001336 -0.173230 -0.171874 112 0.000121 -0.159936 -0.175918 113 -0.000592 -0.170752 -0.175461 114 -0.000430 -0.161323 -0.176054 115 -0.000169 0.063436 -0.209208 116 0.000791 0.072776 -0.203316 117 -0.000158 0.063138 -0.208523 118 -0.002257 0.071136 -0.204782 119 0.000020 0.059586 -0.209158 120 -0.000400 0.073090 -0.201886 121 0.000316 0.069190 -0.339703 122 0.000097 0.064647 -0.337662 123 -0.000081 0.069565 -0.334124 124 0.000165 0.066147 -0.334012 125 -0.000344 0.068545 -0.347731 126 -0.000020 0.063334 -0.349113 127 0.000074 -0.029998 -0.206937 128 0.000013 -0.030679 -0.209528 129 0.000028 -0.030884 -0.211937 130 -0.000056 -0.030989 -0.211655 131 -0.000088 -0.028908 -0.198641 132 -0.000022 -0.029086 -0.197928 133 0.040883 0.017100 -0.068354 134 -0.025050 -0.046074 -0.032106 ---------------------------------------- Tot 0.244917 0.229136 -0.234309 ---------------------------------------- Max 0.868145 Res 0.124405 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.113148 constrained Stress-tensor-Voigt (kbar): -18.98 -17.63 -7.86 -0.02 -0.49 0.01 (Free)E + p*V (eV/cell) -118040.7848 Target enthalpy (eV/cell) -118089.8294 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 2.025 0.467 0.037 0.191 0.247 0.209 0.116 0.069 0.108 0.141 0.112 0.060 0.117 0.151 134 2.086 0.517 0.035 0.213 0.245 0.203 0.115 0.072 0.114 0.146 0.104 0.069 0.111 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.768 1.796 -0.015 1.754 1.753 1.732 -0.095 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 2 6.792 1.841 -0.030 1.654 1.922 1.681 -0.077 -0.148 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.748 1.816 -0.019 1.732 1.735 1.725 -0.094 -0.080 -0.095 0.006 0.004 0.003 0.006 0.008 4 6.769 1.871 -0.038 1.700 1.824 1.666 -0.087 -0.129 -0.071 0.007 0.007 0.006 0.007 0.005 5 6.750 1.818 -0.020 1.734 1.737 1.725 -0.095 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 6 6.772 1.872 -0.039 1.702 1.824 1.667 -0.087 -0.129 -0.071 0.007 0.007 0.006 0.007 0.005 7 6.757 1.824 -0.024 1.758 1.746 1.707 -0.108 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.780 1.865 -0.037 1.651 1.848 1.714 -0.073 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.772 1.796 -0.016 1.761 1.754 1.730 -0.096 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 10 6.793 1.841 -0.030 1.654 1.923 1.681 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.006 11 6.776 1.864 -0.036 1.693 1.854 1.663 -0.075 -0.134 -0.082 0.006 0.006 0.006 0.008 0.006 12 6.780 1.823 -0.026 1.758 1.744 1.737 -0.110 -0.084 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.810 1.858 -0.042 1.789 1.711 1.769 -0.108 -0.095 -0.105 0.007 0.007 0.006 0.007 0.006 26 6.787 1.860 -0.040 1.733 1.760 1.740 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 27 6.808 1.858 -0.042 1.786 1.711 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.788 1.860 -0.040 1.733 1.761 1.742 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 29 6.820 1.858 -0.044 1.787 1.733 1.765 -0.111 -0.098 -0.104 0.006 0.008 0.006 0.008 0.007 30 6.797 1.860 -0.041 1.748 1.748 1.757 -0.099 -0.106 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.783 1.861 -0.040 1.757 1.733 1.737 -0.100 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.820 1.861 -0.045 1.767 1.734 1.784 -0.106 -0.099 -0.111 0.007 0.007 0.006 0.008 0.007 33 6.785 1.861 -0.040 1.757 1.737 1.736 -0.100 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.820 1.860 -0.045 1.768 1.734 1.783 -0.106 -0.098 -0.111 0.007 0.007 0.006 0.008 0.007 35 6.817 1.862 -0.046 1.786 1.727 1.766 -0.110 -0.097 -0.105 0.007 0.007 0.006 0.008 0.007 36 6.783 1.858 -0.039 1.743 1.723 1.767 -0.097 -0.102 -0.102 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.835 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.808 1.855 -0.040 1.756 1.754 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.823 1.855 -0.043 1.766 1.754 1.770 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.820 1.856 -0.043 1.766 1.757 1.764 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.762 1.756 1.762 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.834 1.855 -0.044 1.772 1.762 1.774 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 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 79 6.819 1.855 -0.041 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 1.749 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 1.771 -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 1.770 -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 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.210 14 11.205 0.355 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.233 0.243 15 11.142 0.319 0.258 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.212 16 11.205 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.233 0.243 17 11.176 0.306 0.303 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.208 18 11.191 0.367 0.227 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.234 0.255 19 11.198 0.393 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.211 20 11.176 0.307 0.312 1.976 1.976 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.201 0.232 0.231 21 11.195 0.391 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.212 22 11.178 0.301 0.316 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.203 0.232 0.233 23 11.174 0.332 0.293 1.982 1.963 1.966 1.980 1.969 0.006 0.008 0.009 0.007 0.004 0.226 0.231 0.196 24 11.214 0.382 0.230 1.971 1.983 1.975 1.978 1.973 0.006 0.004 0.008 0.006 0.006 0.201 0.234 0.256 37 11.196 0.385 0.209 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.228 38 11.209 0.371 0.222 1.977 1.980 1.975 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.230 0.235 0.237 39 11.169 0.336 0.234 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 41 11.168 0.336 0.234 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.231 0.432 0.187 1.977 1.980 1.977 1.980 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.235 43 11.195 0.380 0.213 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.228 0.235 44 11.216 0.373 0.224 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.231 45 11.218 0.389 0.214 1.978 1.979 1.976 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.173 0.334 0.238 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.228 47 11.196 0.384 0.211 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.235 48 11.220 0.378 0.222 1.977 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.004 0.005 0.239 0.236 0.232 61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.177 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.235 0.233 63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.160 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.232 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 70 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 72 11.177 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 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 0.232 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 355 MB siesta: ============================== Begin CG move = 45 ============================== outcoor: Atomic coordinates (fractional): 0.46409907 0.42493972 0.37944335 2 1 O 0.49005332 0.91119625 0.38006966 2 2 O 0.97175500 0.18174417 0.38208610 2 3 O 0.98446455 0.65983494 0.38209943 2 4 O 0.66669287 0.17904283 0.38250640 2 5 O 0.65088407 0.66021128 0.38220192 2 6 O 0.81722199 0.39534794 0.38435291 2 7 O 0.81878560 0.92015499 0.38173536 2 8 O 0.17391096 0.42638988 0.37983575 2 9 O 0.14683089 0.91156718 0.38007116 2 10 O 0.31809671 0.16225404 0.38283471 2 11 O 0.31837750 0.65097944 0.37936380 2 12 O 0.63024228 0.34806301 0.36487342 3 13 Zn 0.65867428 0.82953563 0.37062720 3 14 Zn 1.00544900 0.35452836 0.36526144 3 15 Zn 0.97946415 0.82935305 0.37055994 3 16 Zn 0.31750707 0.30100048 0.36137108 3 17 Zn 0.31801045 0.83909078 0.36999700 3 18 Zn 0.48418797 0.07696145 0.37166003 3 19 Zn 0.50469528 0.61558259 0.35911999 3 20 Zn 0.15134141 0.07751433 0.37173570 3 21 Zn 0.13103950 0.61544112 0.35930414 3 22 Zn 0.81754114 0.05984488 0.36057823 3 23 Zn 0.81741474 0.58642938 0.36988641 3 24 Zn 0.64860462 0.33033520 0.32436080 2 25 O 0.65309042 0.82898084 0.32495046 2 26 O 0.98647362 0.33159329 0.32468240 2 27 O 0.98260935 0.82907884 0.32505323 2 28 O 0.31759265 0.32720208 0.32151295 2 29 O 0.31769997 0.82823887 0.32576791 2 30 O 0.48495870 0.08210271 0.32611733 2 31 O 0.48515611 0.58308661 0.31979177 2 32 O 0.15102205 0.08169033 0.32612271 2 33 O 0.15109234 0.58237111 0.31989662 2 34 O 0.81736040 0.08616664 0.32077878 2 35 O 0.81704646 0.57628468 0.32567531 2 36 O 0.81764798 0.41283567 0.30933036 3 37 Zn 0.81775921 0.91147938 0.30926028 3 38 Zn 0.15122626 0.41273599 0.30832444 3 39 Zn 0.15030912 0.91215909 0.31125702 3 40 Zn 0.48387630 0.41287580 0.30835689 3 41 Zn 0.48510602 0.91226985 0.31132602 3 42 Zn 0.64161836 0.16260709 0.30781221 3 43 Zn 0.66163569 0.66942385 0.30773339 3 44 Zn 0.31773075 0.15263101 0.30863911 3 45 Zn 0.31757227 0.67189407 0.30702538 3 46 Zn 0.99346721 0.16290218 0.30865296 3 47 Zn 0.97406694 0.66822724 0.30846577 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 0.31879602 0.50303389 0.38962071 1 133 Al 0.81965034 0.24423281 0.39392474 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.5202 D Electric field for dipole correction = -0.000000 0.000000 0.001249 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8267 -118089.9119 -118089.9119 0.0300 -4.1519 Dipole moment in unit cell = 0.0000 -0.0000 -5.2787 D Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e siesta: 2 -118089.8421 -118089.8096 -118089.8096 0.0190 -4.1139 Dipole moment in unit cell = 0.0000 -0.0000 -4.8797 D Electric field for dipole correction = -0.000000 0.000000 0.001349 Ry/Bohr/e siesta: 3 -118089.8231 -118089.8645 -118089.8645 0.0152 -4.1339 Dipole moment in unit cell = 0.0000 -0.0000 -4.7647 D Electric field for dipole correction = -0.000000 0.000000 0.001317 Ry/Bohr/e siesta: 4 -118089.8221 -118089.8383 -118089.8383 0.0063 -4.1521 Dipole moment in unit cell = 0.0000 -0.0000 -4.6724 D Electric field for dipole correction = -0.000000 0.000000 0.001291 Ry/Bohr/e siesta: 5 -118089.8227 -118089.8271 -118089.8271 0.0024 -4.1634 Dipole moment in unit cell = 0.0000 -0.0000 -4.7194 D Electric field for dipole correction = -0.000000 0.000000 0.001304 Ry/Bohr/e siesta: 6 -118089.8216 -118089.8208 -118089.8208 0.0008 -4.1484 Dipole moment in unit cell = 0.0000 -0.0000 -4.7221 D Electric field for dipole correction = -0.000000 0.000000 0.001305 Ry/Bohr/e siesta: 7 -118089.8216 -118089.8206 -118089.8206 0.0008 -4.1479 Dipole moment in unit cell = 0.0000 -0.0000 -4.6862 D Electric field for dipole correction = -0.000000 0.000000 0.001295 Ry/Bohr/e siesta: 8 -118089.8218 -118089.8210 -118089.8210 0.0004 -4.1514 Dipole moment in unit cell = 0.0000 -0.0000 -4.6867 D Electric field for dipole correction = -0.000000 0.000000 0.001295 Ry/Bohr/e siesta: E_KS(eV) = -118089.8212 siesta: Atomic forces (eV/Ang): 1 -0.179081 0.134094 0.101009 2 -0.072123 -0.080208 -0.026056 3 0.112145 -0.082445 0.018509 4 -0.029075 -0.029794 0.035648 5 0.078312 0.071614 0.006033 6 -0.010049 -0.027004 -0.016612 7 0.024396 0.123072 0.007911 8 0.039088 0.104179 0.019580 9 -0.154099 -0.031049 0.039446 10 0.077234 -0.052674 0.019869 11 0.003348 -0.035683 0.004948 12 -0.040988 0.043638 0.046917 13 -0.108864 -0.066097 -0.083243 14 0.047885 -0.123395 0.022387 15 0.034194 0.077409 -0.163732 16 -0.034719 -0.044886 0.003064 17 0.038306 0.009525 -0.010777 18 0.044455 0.086040 -0.024144 19 0.002655 0.098832 -0.032638 20 0.160203 -0.049900 -0.012864 21 -0.015278 0.091012 -0.066250 22 -0.007100 -0.048264 -0.123405 23 0.000800 -0.014111 0.027735 24 -0.025848 0.087369 -0.050311 25 0.011709 0.048343 0.013945 26 0.010439 0.049998 0.034782 27 0.000883 0.041264 0.075389 28 -0.015201 0.034969 0.028543 29 -0.007793 -0.106742 0.021854 30 -0.001431 -0.001673 0.045015 31 0.068049 -0.012709 0.026429 32 0.110208 0.107555 0.083898 33 -0.062417 -0.014674 0.068532 34 -0.147383 0.138474 0.173475 35 -0.008168 -0.005629 0.004767 36 0.005567 0.027474 0.045348 37 -0.011875 -0.021889 -0.007133 38 0.011067 0.035305 0.045706 39 -0.020071 -0.024477 -0.000834 40 0.025425 0.123058 0.026497 41 0.069340 0.021605 0.048346 42 -0.009261 0.099557 0.019872 43 0.044047 0.011436 0.049505 44 -0.130789 0.020615 0.032367 45 0.006988 0.182595 0.005541 46 0.043590 -0.068177 0.139890 47 -0.022550 0.042470 0.014987 48 0.093495 0.082491 -0.039867 49 -0.010696 -0.045727 0.598225 50 -0.010521 -0.033876 0.319684 51 -0.032456 -0.053802 0.036543 52 0.007951 0.017861 0.861447 53 0.040639 -0.057837 0.035331 54 0.006084 0.015866 0.867260 55 -0.066549 0.124083 0.481095 56 0.135323 -0.030309 0.354502 57 0.059397 0.119904 0.600943 58 -0.154041 -0.051135 0.464387 59 0.012486 -0.057901 0.686985 60 0.006199 0.007799 -0.074864 61 0.024835 -0.055305 0.014744 62 0.024600 0.062339 -0.186428 63 -0.052265 -0.128941 -0.126995 64 0.001143 0.061984 -0.032510 65 0.032362 -0.114960 -0.093295 66 -0.016830 0.075074 -0.014967 67 -0.006775 -0.098538 -0.198276 68 -0.007538 0.117953 -0.152691 69 0.025863 -0.080971 -0.272848 70 0.068534 0.060304 -0.138716 71 -0.015482 -0.040349 -0.292666 72 -0.059084 0.097501 -0.164593 73 -0.004520 0.031818 0.051773 74 -0.006239 -0.023498 0.048473 75 0.014468 0.033342 0.019218 76 0.009701 -0.010339 0.067847 77 -0.005564 0.030842 0.005679 78 0.001534 -0.014395 0.050036 79 0.002532 0.012464 0.101990 80 0.002894 -0.016235 0.027002 81 -0.008248 0.011833 0.098429 82 -0.007165 -0.009050 0.039616 83 0.008275 0.006760 0.114006 84 0.005912 -0.014826 0.054560 85 0.014537 0.014466 0.048012 86 0.001044 0.060351 0.053799 87 -0.005491 0.013498 0.061100 88 -0.006979 0.067176 0.053361 89 -0.011154 0.010924 0.045365 90 0.002930 0.058513 0.051437 91 0.000770 -0.007778 -0.147675 92 0.004762 -0.025425 -0.119345 93 0.004105 -0.005225 -0.158586 94 0.004034 -0.038052 -0.131650 95 -0.005792 -0.011806 -0.157875 96 -0.009329 -0.022186 -0.118496 97 0.001091 0.029766 0.167775 98 0.001872 0.012846 0.168143 99 -0.003049 0.029483 0.171513 100 -0.000431 0.015310 0.168992 101 0.002483 0.028679 0.172836 102 0.000242 0.014989 0.170865 103 0.001319 -0.021943 0.035677 104 0.001445 -0.016601 0.024497 105 -0.000265 -0.021291 0.036210 106 0.001071 -0.017277 0.017870 107 -0.000679 -0.020404 0.035644 108 -0.001280 -0.016837 0.019920 109 -0.002003 -0.173800 -0.172184 110 -0.000669 -0.160583 -0.176456 111 0.001267 -0.173193 -0.171818 112 -0.000002 -0.160438 -0.175400 113 -0.000345 -0.170614 -0.175677 114 -0.000249 -0.161754 -0.175530 115 -0.000076 0.064072 -0.208721 116 0.000931 0.072330 -0.203120 117 -0.000042 0.063854 -0.208353 118 -0.002195 0.070709 -0.204787 119 -0.000188 0.060202 -0.208785 120 -0.000604 0.072713 -0.201824 121 0.000374 0.068671 -0.341492 122 0.000113 0.064523 -0.339575 123 -0.000153 0.069045 -0.335959 124 0.000111 0.066062 -0.335930 125 -0.000321 0.068030 -0.349585 126 0.000018 0.063205 -0.351064 127 0.000083 -0.029707 -0.204664 128 0.000013 -0.030339 -0.207264 129 0.000020 -0.030602 -0.209672 130 -0.000061 -0.030653 -0.209391 131 -0.000088 -0.028631 -0.196372 132 -0.000017 -0.028762 -0.195667 133 0.279171 -0.028705 -0.079016 134 -0.174882 -0.221465 -0.000522 ---------------------------------------- Tot 0.173889 0.507586 -0.018635 ---------------------------------------- Max 0.867260 Res 0.129255 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.279171 constrained Stress-tensor-Voigt (kbar): -19.13 -17.70 -7.96 -0.07 -0.43 0.04 (Free)E + p*V (eV/cell) -118040.4229 Target enthalpy (eV/cell) -118089.8212 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 2.023 0.469 0.037 0.190 0.246 0.209 0.115 0.070 0.109 0.140 0.111 0.060 0.117 0.150 134 2.082 0.514 0.035 0.213 0.245 0.203 0.114 0.072 0.115 0.146 0.104 0.069 0.111 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.766 1.795 -0.015 1.753 1.754 1.729 -0.095 -0.084 -0.097 0.006 0.004 0.003 0.005 0.006 2 6.792 1.841 -0.030 1.654 1.924 1.680 -0.076 -0.148 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.750 1.816 -0.019 1.732 1.734 1.730 -0.094 -0.080 -0.096 0.006 0.004 0.003 0.006 0.008 4 6.772 1.870 -0.038 1.701 1.828 1.666 -0.087 -0.130 -0.071 0.007 0.007 0.006 0.007 0.005 5 6.749 1.818 -0.020 1.732 1.735 1.725 -0.095 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 6 6.773 1.872 -0.039 1.702 1.827 1.667 -0.087 -0.130 -0.072 0.007 0.007 0.006 0.007 0.005 7 6.760 1.825 -0.025 1.762 1.747 1.708 -0.109 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.781 1.865 -0.037 1.652 1.847 1.714 -0.073 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.776 1.797 -0.017 1.762 1.755 1.734 -0.097 -0.084 -0.100 0.006 0.004 0.003 0.005 0.006 10 6.794 1.841 -0.030 1.654 1.925 1.681 -0.077 -0.148 -0.079 0.006 0.006 0.003 0.006 0.006 11 6.777 1.863 -0.036 1.693 1.857 1.663 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.783 1.824 -0.027 1.759 1.745 1.738 -0.111 -0.085 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.808 1.858 -0.042 1.789 1.709 1.769 -0.108 -0.094 -0.105 0.007 0.007 0.006 0.007 0.006 26 6.788 1.860 -0.040 1.735 1.760 1.740 -0.096 -0.108 -0.096 0.006 0.007 0.006 0.007 0.006 27 6.806 1.858 -0.042 1.786 1.710 1.768 -0.107 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.789 1.860 -0.040 1.734 1.761 1.742 -0.096 -0.108 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.820 1.858 -0.044 1.788 1.733 1.764 -0.112 -0.098 -0.104 0.006 0.008 0.006 0.008 0.007 30 6.798 1.860 -0.041 1.749 1.748 1.756 -0.099 -0.106 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.783 1.861 -0.039 1.758 1.732 1.737 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.818 1.861 -0.045 1.765 1.733 1.784 -0.106 -0.098 -0.111 0.007 0.007 0.006 0.008 0.007 33 6.785 1.861 -0.040 1.757 1.737 1.735 -0.100 -0.104 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.818 1.861 -0.045 1.766 1.734 1.783 -0.106 -0.099 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.816 1.862 -0.045 1.786 1.726 1.766 -0.110 -0.097 -0.105 0.007 0.007 0.006 0.007 0.007 36 6.783 1.858 -0.039 1.740 1.725 1.767 -0.097 -0.102 -0.102 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.825 1.855 -0.043 1.770 1.756 1.768 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 51 6.835 1.854 -0.043 1.780 1.757 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.835 1.854 -0.043 1.779 1.758 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.808 1.855 -0.040 1.756 1.754 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.825 1.855 -0.043 1.768 1.754 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.044 1.769 1.757 1.767 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.820 1.856 -0.042 1.766 1.757 1.764 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.763 1.756 1.762 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.773 1.763 1.775 -0.108 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.766 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 11.138 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.209 14 11.204 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.233 0.242 15 11.142 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.211 16 11.203 0.352 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.231 0.233 0.243 17 11.174 0.305 0.303 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.207 18 11.192 0.370 0.225 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.234 0.254 19 11.198 0.394 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.231 0.211 20 11.176 0.308 0.310 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.200 0.232 0.230 21 11.195 0.392 0.209 1.975 1.982 1.975 1.984 1.969 0.008 0.005 0.008 0.004 0.007 0.236 0.230 0.212 22 11.179 0.303 0.315 1.976 1.977 1.967 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.202 0.233 0.232 23 11.174 0.334 0.291 1.982 1.964 1.966 1.980 1.969 0.006 0.008 0.009 0.007 0.004 0.225 0.231 0.196 24 11.214 0.382 0.230 1.971 1.983 1.976 1.978 1.974 0.006 0.004 0.008 0.006 0.006 0.201 0.235 0.256 37 11.197 0.387 0.207 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.228 38 11.209 0.368 0.224 1.977 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.235 0.237 39 11.167 0.333 0.235 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 40 11.230 0.429 0.189 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.235 41 11.167 0.335 0.234 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.227 42 11.232 0.432 0.188 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.235 43 11.194 0.379 0.214 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.228 0.235 44 11.216 0.371 0.225 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.232 45 11.218 0.387 0.216 1.978 1.979 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.172 0.330 0.240 1.977 1.978 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.229 47 11.197 0.385 0.210 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.235 48 11.220 0.376 0.223 1.977 1.979 1.975 1.979 1.977 0.006 0.005 0.006 0.004 0.005 0.239 0.236 0.232 61 11.159 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.177 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.157 0.316 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.231 65 11.178 0.333 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.232 67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.227 68 11.180 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 70 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 72 11.178 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 357 MB siesta: ============================== Begin CG move = 46 ============================== outcoor: Atomic coordinates (fractional): 0.46393182 0.42524970 0.37966940 2 1 O 0.48934152 0.91131328 0.38008405 2 2 O 0.97197375 0.18142226 0.38202886 2 3 O 0.98427775 0.66007207 0.38233160 2 4 O 0.66609711 0.17922156 0.38244292 2 5 O 0.65066020 0.66033182 0.38232965 2 6 O 0.81703584 0.39512582 0.38429712 2 7 O 0.81849782 0.92002225 0.38161922 2 8 O 0.17335678 0.42639988 0.38004982 2 9 O 0.14707019 0.91165645 0.38014064 2 10 O 0.31795976 0.16214258 0.38296810 2 11 O 0.31823906 0.65106960 0.37966381 2 12 O 0.62964261 0.34803724 0.36480728 3 13 Zn 0.65771307 0.82936890 0.37057930 3 14 Zn 1.00537325 0.35491674 0.36512538 3 15 Zn 0.97973734 0.82930121 0.37051157 3 16 Zn 0.31750063 0.30099937 0.36151167 3 17 Zn 0.31791023 0.83916354 0.36996071 3 18 Zn 0.48403244 0.07728671 0.37165508 3 19 Zn 0.50489118 0.61550620 0.35920928 3 20 Zn 0.15129464 0.07772269 0.37168523 3 21 Zn 0.13086710 0.61555661 0.35946330 3 22 Zn 0.81773703 0.05984209 0.36063731 3 23 Zn 0.81733050 0.58699021 0.36991646 3 24 Zn 0.64856965 0.33059370 0.32433773 2 25 O 0.65307324 0.82846744 0.32489855 2 26 O 0.98655424 0.33174895 0.32464438 2 27 O 0.98252137 0.82868016 0.32500498 2 28 O 0.31759168 0.32674631 0.32165936 2 29 O 0.31769164 0.82813806 0.32579372 2 30 O 0.48513389 0.08183032 0.32616099 2 31 O 0.48519056 0.58303142 0.31994684 2 32 O 0.15069591 0.08151599 0.32616488 2 33 O 0.15079353 0.58255687 0.32022672 2 34 O 0.81745250 0.08626845 0.32083114 2 35 O 0.81718509 0.57579435 0.32585427 2 36 O 0.81763453 0.41271752 0.30930163 3 37 Zn 0.81774164 0.91147220 0.30930557 3 38 Zn 0.15128586 0.41287232 0.30840232 3 39 Zn 0.15028817 0.91236910 0.31128167 3 40 Zn 0.48392765 0.41288009 0.30841759 3 41 Zn 0.48517480 0.91241761 0.31134472 3 42 Zn 0.64187472 0.16265616 0.30802238 3 43 Zn 0.66135766 0.66812495 0.30781375 3 44 Zn 0.31772307 0.15302281 0.30871305 3 45 Zn 0.31755081 0.67172660 0.30715786 3 46 Zn 0.99332159 0.16298534 0.30866519 3 47 Zn 0.97429548 0.66730969 0.30844337 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 0.31904110 0.50296142 0.38976813 1 133 Al 0.81922085 0.24355381 0.39385386 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.8856 D Electric field for dipole correction = -0.000000 0.000000 0.001350 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8317 -118089.7488 -118089.7488 0.0159 -4.1558 Dipole moment in unit cell = 0.0000 -0.0000 -4.4016 D Electric field for dipole correction = -0.000000 0.000000 0.001217 Ry/Bohr/e siesta: 2 -118089.8495 -118089.8269 -118089.8269 0.0149 -4.1701 Dipole moment in unit cell = 0.0000 -0.0000 -4.6982 D Electric field for dipole correction = -0.000000 0.000000 0.001299 Ry/Bohr/e siesta: 3 -118089.8314 -118089.7824 -118089.7824 0.0095 -4.1608 Dipole moment in unit cell = 0.0000 -0.0000 -4.7768 D Electric field for dipole correction = -0.000000 0.000000 0.001320 Ry/Bohr/e siesta: 4 -118089.8300 -118089.8046 -118089.8046 0.0049 -4.1480 Dipole moment in unit cell = 0.0000 -0.0000 -4.7962 D Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e siesta: 5 -118089.8300 -118089.8165 -118089.8165 0.0024 -4.1431 Dipole moment in unit cell = 0.0000 -0.0000 -4.7421 D Electric field for dipole correction = -0.000000 0.000000 0.001311 Ry/Bohr/e siesta: 6 -118089.8302 -118089.8276 -118089.8276 0.0007 -4.1555 Dipole moment in unit cell = 0.0000 -0.0000 -4.7474 D Electric field for dipole correction = -0.000000 0.000000 0.001312 Ry/Bohr/e siesta: 7 -118089.8301 -118089.8277 -118089.8277 0.0007 -4.1549 Dipole moment in unit cell = 0.0000 -0.0000 -4.7804 D Electric field for dipole correction = -0.000000 0.000000 0.001321 Ry/Bohr/e siesta: 8 -118089.8299 -118089.8291 -118089.8291 0.0003 -4.1518 Dipole moment in unit cell = 0.0000 -0.0000 -4.7715 D Electric field for dipole correction = -0.000000 0.000000 0.001319 Ry/Bohr/e siesta: E_KS(eV) = -118089.8295 siesta: Atomic forces (eV/Ang): 1 -0.052565 0.041356 0.040625 2 -0.005566 -0.042303 -0.028125 3 0.020380 -0.030198 0.030558 4 -0.011251 -0.041180 -0.017352 5 0.037963 0.028633 -0.000191 6 0.005887 -0.035696 -0.023995 7 0.016316 0.046108 0.007721 8 0.023826 0.036916 0.019181 9 -0.042683 -0.006500 0.013354 10 0.025685 -0.035359 -0.005830 11 0.008852 -0.005361 -0.014791 12 -0.016030 0.030792 0.003274 13 -0.026934 -0.028884 -0.033774 14 0.069903 -0.049731 0.014955 15 0.004327 0.054735 -0.056259 16 -0.020828 -0.011491 0.008396 17 0.011837 0.027359 0.001416 18 0.025500 0.046652 -0.005627 19 0.023485 0.029748 -0.017822 20 0.081626 -0.027985 0.015196 21 -0.021242 0.020500 -0.030132 22 -0.003372 -0.040370 -0.024477 23 -0.006387 -0.025794 -0.003422 24 -0.004798 0.030300 -0.022330 25 0.009592 0.029293 0.018353 26 0.000497 0.043061 0.020863 27 -0.005792 0.025904 0.041583 28 0.002674 0.028166 0.014721 29 -0.001714 -0.017258 -0.014411 30 -0.001336 0.013185 0.027387 31 0.030264 0.027028 0.020904 32 0.058362 0.055490 0.039748 33 -0.022730 0.025195 0.047031 34 -0.070891 0.063440 0.024854 35 -0.006817 -0.017615 0.006173 36 0.000522 0.035177 -0.002682 37 -0.002602 -0.006618 0.000037 38 0.005830 0.011322 0.024793 39 0.004932 -0.020971 -0.001568 40 0.013418 0.034812 0.007822 41 0.015839 0.012751 0.017415 42 -0.008496 0.033452 0.006054 43 0.012645 0.009874 -0.020863 44 -0.056242 0.111284 0.001623 45 0.003398 0.067822 -0.005156 46 0.022351 -0.037690 0.047971 47 -0.000483 0.025157 0.006689 48 0.032818 0.093963 -0.021066 49 -0.008719 -0.039445 0.602640 50 -0.008012 -0.031637 0.329840 51 -0.028645 -0.044798 0.095237 52 0.008506 0.019564 0.863125 53 0.034863 -0.052443 0.081296 54 0.002448 0.016540 0.868120 55 -0.068619 0.127195 0.540037 56 0.135988 -0.049721 0.385797 57 0.061654 0.126173 0.608209 58 -0.148529 -0.070626 0.472292 59 0.008794 -0.051134 0.710302 60 0.001183 -0.006239 -0.000138 61 0.014209 -0.057524 0.019919 62 0.018159 0.069949 -0.195027 63 -0.042143 -0.127155 -0.116505 64 0.000676 0.068048 -0.039059 65 0.034206 -0.118412 -0.091078 66 -0.010008 0.079593 -0.027278 67 -0.004129 -0.104670 -0.202652 68 -0.005650 0.121845 -0.145324 69 0.026728 -0.088431 -0.276023 70 0.065234 0.069702 -0.129526 71 -0.018972 -0.058684 -0.291669 72 -0.057442 0.100734 -0.151197 73 -0.002714 0.032539 0.047731 74 -0.004839 -0.024843 0.050777 75 0.012949 0.033845 0.015596 76 0.008945 -0.011725 0.068152 77 -0.005791 0.031991 0.004978 78 0.000896 -0.015641 0.052357 79 0.001709 0.014181 0.104506 80 0.002199 -0.017711 0.025841 81 -0.007772 0.013672 0.102327 82 -0.006526 -0.011623 0.039672 83 0.008685 0.009961 0.114536 84 0.005927 -0.016695 0.052706 85 0.013455 0.011779 0.048068 86 0.000905 0.061785 0.052286 87 -0.004430 0.011315 0.061496 88 -0.006210 0.068649 0.053187 89 -0.011138 0.008876 0.048183 90 0.002310 0.060254 0.051676 91 0.001253 -0.007683 -0.149487 92 0.005176 -0.025302 -0.118740 93 0.002967 -0.005368 -0.160188 94 0.003303 -0.036925 -0.130303 95 -0.005147 -0.011559 -0.158874 96 -0.009014 -0.021384 -0.117256 97 0.000828 0.030315 0.167583 98 0.001650 0.012441 0.168330 99 -0.002812 0.030165 0.171442 100 -0.000366 0.014918 0.169421 101 0.002510 0.029197 0.172262 102 0.000365 0.014507 0.170991 103 0.001565 -0.021896 0.036264 104 0.001601 -0.016826 0.024027 105 -0.000387 -0.021297 0.036511 106 0.000972 -0.017470 0.017313 107 -0.000810 -0.020411 0.036377 108 -0.001386 -0.016900 0.019795 109 -0.001854 -0.173982 -0.171864 110 -0.000621 -0.160370 -0.176579 111 0.001325 -0.173276 -0.171713 112 0.000100 -0.160102 -0.175654 113 -0.000552 -0.170783 -0.175334 114 -0.000400 -0.161468 -0.175803 115 -0.000150 0.063592 -0.209013 116 0.000813 0.072744 -0.203164 117 -0.000141 0.063311 -0.208371 118 -0.002248 0.071108 -0.204660 119 -0.000017 0.059744 -0.208956 120 -0.000435 0.073076 -0.201748 121 0.000330 0.068952 -0.340815 122 0.000109 0.064486 -0.338809 123 -0.000084 0.069320 -0.335257 124 0.000155 0.066001 -0.335142 125 -0.000348 0.068307 -0.348851 126 -0.000017 0.063192 -0.350268 127 0.000077 -0.029817 -0.205551 128 0.000012 -0.030484 -0.208144 129 0.000025 -0.030706 -0.210554 130 -0.000057 -0.030795 -0.210271 131 -0.000088 -0.028730 -0.197257 132 -0.000019 -0.028896 -0.196544 133 0.075710 0.011038 -0.068226 134 -0.047037 -0.070269 -0.027717 ---------------------------------------- Tot 0.227168 0.291211 -0.216556 ---------------------------------------- Max 0.868120 Res 0.124486 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.111284 constrained Stress-tensor-Voigt (kbar): -19.00 -17.64 -7.87 -0.03 -0.48 0.01 (Free)E + p*V (eV/cell) -118040.7377 Target enthalpy (eV/cell) -118089.8295 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 2.025 0.468 0.037 0.191 0.247 0.209 0.116 0.069 0.108 0.140 0.112 0.060 0.117 0.151 134 2.085 0.517 0.035 0.213 0.245 0.203 0.115 0.072 0.115 0.146 0.104 0.069 0.111 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.768 1.796 -0.015 1.754 1.753 1.732 -0.095 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 2 6.792 1.841 -0.030 1.654 1.922 1.680 -0.077 -0.148 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.748 1.816 -0.019 1.732 1.735 1.726 -0.094 -0.080 -0.095 0.006 0.004 0.003 0.006 0.008 4 6.770 1.871 -0.038 1.700 1.825 1.666 -0.087 -0.129 -0.071 0.007 0.007 0.006 0.007 0.005 5 6.750 1.818 -0.020 1.734 1.736 1.725 -0.095 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 6 6.772 1.872 -0.039 1.702 1.825 1.667 -0.087 -0.129 -0.071 0.007 0.007 0.006 0.007 0.005 7 6.757 1.825 -0.024 1.759 1.746 1.707 -0.108 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.780 1.865 -0.037 1.651 1.848 1.714 -0.073 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.772 1.796 -0.016 1.761 1.754 1.731 -0.097 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 10 6.793 1.841 -0.030 1.654 1.923 1.681 -0.077 -0.148 -0.079 0.006 0.006 0.004 0.006 0.006 11 6.776 1.864 -0.036 1.693 1.854 1.663 -0.075 -0.134 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.781 1.824 -0.026 1.758 1.744 1.737 -0.110 -0.084 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.810 1.858 -0.042 1.789 1.710 1.769 -0.108 -0.095 -0.105 0.007 0.007 0.006 0.007 0.006 26 6.787 1.860 -0.040 1.734 1.760 1.740 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 27 6.807 1.858 -0.042 1.786 1.711 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.788 1.860 -0.040 1.733 1.761 1.742 -0.096 -0.108 -0.096 0.006 0.007 0.006 0.007 0.006 29 6.820 1.858 -0.044 1.787 1.733 1.765 -0.111 -0.098 -0.104 0.006 0.008 0.006 0.008 0.007 30 6.798 1.860 -0.041 1.748 1.748 1.757 -0.099 -0.106 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.783 1.861 -0.039 1.757 1.733 1.737 -0.100 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.819 1.860 -0.045 1.767 1.734 1.784 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.785 1.861 -0.040 1.757 1.736 1.736 -0.100 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.819 1.860 -0.045 1.768 1.734 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.817 1.862 -0.045 1.786 1.727 1.766 -0.110 -0.097 -0.105 0.007 0.007 0.006 0.007 0.007 36 6.783 1.858 -0.039 1.742 1.724 1.767 -0.097 -0.102 -0.102 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.769 1.756 1.768 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.835 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.808 1.855 -0.040 1.756 1.754 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.824 1.855 -0.043 1.766 1.755 1.771 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.820 1.856 -0.043 1.766 1.757 1.764 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.762 1.756 1.762 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.834 1.855 -0.044 1.772 1.762 1.774 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 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 79 6.819 1.855 -0.041 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 1.749 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 1.771 -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 1.770 -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 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.210 14 11.205 0.355 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.233 0.243 15 11.142 0.319 0.258 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.212 16 11.205 0.353 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.233 0.243 17 11.176 0.306 0.303 1.982 1.966 1.968 1.982 1.968 0.005 0.008 0.009 0.006 0.003 0.225 0.237 0.208 18 11.191 0.368 0.227 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.234 0.255 19 11.198 0.393 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.211 20 11.176 0.307 0.312 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.201 0.232 0.231 21 11.195 0.391 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.236 0.230 0.212 22 11.178 0.301 0.315 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.203 0.232 0.233 23 11.174 0.332 0.293 1.982 1.964 1.966 1.980 1.969 0.006 0.008 0.009 0.007 0.004 0.225 0.231 0.196 24 11.214 0.382 0.230 1.971 1.983 1.975 1.978 1.973 0.006 0.004 0.008 0.006 0.006 0.201 0.235 0.256 37 11.196 0.385 0.208 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.228 38 11.209 0.370 0.223 1.977 1.980 1.975 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.231 0.235 0.237 39 11.168 0.335 0.234 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 41 11.168 0.336 0.234 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.231 0.432 0.187 1.977 1.980 1.977 1.980 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.235 43 11.195 0.380 0.213 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.228 0.235 44 11.216 0.373 0.224 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.231 45 11.218 0.389 0.214 1.978 1.979 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.173 0.333 0.238 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.228 47 11.196 0.384 0.210 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.235 48 11.220 0.377 0.222 1.977 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.004 0.005 0.239 0.236 0.232 61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.177 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.235 0.233 63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.316 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.159 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 70 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 72 11.177 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 cgvc: Finished line minimization 18. Mean atomic displacement = 0.0076 * Maximum dynamic memory allocated = 358 MB siesta: ============================== Begin CG move = 47 ============================== outcoor: Atomic coordinates (fractional): 0.46369261 0.42526970 0.37956088 2 1 O 0.48982247 0.91097618 0.38003453 2 2 O 0.97195424 0.18147735 0.38211301 2 3 O 0.98433669 0.65965404 0.38213818 2 4 O 0.66679252 0.17926159 0.38248896 2 5 O 0.65086395 0.66003147 0.38220319 2 6 O 0.81728373 0.39556222 0.38434853 2 7 O 0.81887145 0.92033876 0.38173054 2 8 O 0.17346770 0.42635390 0.37991220 2 9 O 0.14707214 0.91138092 0.38008187 2 10 O 0.31812048 0.16219198 0.38285028 2 11 O 0.31822989 0.65118708 0.37944952 2 12 O 0.62989493 0.34788415 0.36480866 3 13 Zn 0.65889453 0.82919457 0.37063498 3 14 Zn 1.00545823 0.35495918 0.36514657 3 15 Zn 0.97939495 0.82927064 0.37055850 3 16 Zn 0.31758666 0.30116299 0.36141109 3 17 Zn 0.31815856 0.83938809 0.36997938 3 18 Zn 0.48430726 0.07722649 0.37163397 3 19 Zn 0.50530919 0.61539538 0.35916524 3 20 Zn 0.15118279 0.07769270 0.37168024 3 21 Zn 0.13096967 0.61523213 0.35931325 3 22 Zn 0.81755027 0.05969063 0.36058947 3 23 Zn 0.81735898 0.58676145 0.36986356 3 24 Zn 0.64866107 0.33057947 0.32438002 2 25 O 0.65308919 0.82909816 0.32496536 2 26 O 0.98645564 0.33178956 0.32472980 2 27 O 0.98260392 0.82913858 0.32506060 2 28 O 0.31758061 0.32697605 0.32153257 2 29 O 0.31768854 0.82829006 0.32581290 2 30 O 0.48521407 0.08218985 0.32615815 2 31 O 0.48556646 0.58340189 0.31988888 2 32 O 0.15077761 0.08179309 0.32619937 2 33 O 0.15052435 0.58279890 0.32002043 2 34 O 0.81733848 0.08608937 0.32080151 2 35 O 0.81708756 0.57636134 0.32572001 2 36 O 0.81762646 0.41276432 0.30932264 3 37 Zn 0.81779452 0.91154481 0.30930693 3 38 Zn 0.15127628 0.41264808 0.30834334 3 39 Zn 0.15039566 0.91242309 0.31127454 3 40 Zn 0.48399903 0.41295284 0.30839748 3 41 Zn 0.48506625 0.91250890 0.31133948 3 42 Zn 0.64177462 0.16267913 0.30784013 3 43 Zn 0.66117399 0.66973462 0.30775739 3 44 Zn 0.31775202 0.15314064 0.30865197 3 45 Zn 0.31772005 0.67162446 0.30712778 3 46 Zn 0.99342449 0.16307439 0.30866555 3 47 Zn 0.97435429 0.66853812 0.30843048 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 0.31938258 0.50307997 0.38956594 1 133 Al 0.81921090 0.24363091 0.39386710 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -4.9317 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 -118089.8360 -118089.9006 -118089.9006 0.0302 -4.1302 Dipole moment in unit cell = 0.0000 -0.0000 -4.2514 D Electric field for dipole correction = -0.000000 0.000000 0.001175 Ry/Bohr/e siesta: 2 -118089.8465 -118089.8366 -118089.8366 0.0046 -4.2119 Dipole moment in unit cell = 0.0000 -0.0000 -4.4969 D Electric field for dipole correction = -0.000000 0.000000 0.001243 Ry/Bohr/e siesta: 3 -118089.8395 -118089.8589 -118089.8589 0.0101 -4.1820 Dipole moment in unit cell = 0.0000 -0.0000 -4.7898 D Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e siesta: 4 -118089.8359 -118089.8381 -118089.8381 0.0016 -4.1464 Dipole moment in unit cell = 0.0000 -0.0000 -4.8056 D Electric field for dipole correction = -0.000000 0.000000 0.001328 Ry/Bohr/e siesta: 5 -118089.8357 -118089.8369 -118089.8369 0.0012 -4.1445 Dipole moment in unit cell = 0.0000 -0.0000 -4.7899 D Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e siesta: 6 -118089.8356 -118089.8353 -118089.8353 0.0006 -4.1482 Dipole moment in unit cell = 0.0000 -0.0000 -4.7951 D Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e siesta: 7 -118089.8355 -118089.8351 -118089.8351 0.0004 -4.1474 Dipole moment in unit cell = 0.0000 -0.0000 -4.7893 D Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e siesta: E_KS(eV) = -118089.8352 siesta: Atomic forces (eV/Ang): 1 0.070428 -0.012434 0.013052 2 0.039822 0.003171 -0.030033 3 0.044063 -0.038380 0.006121 4 -0.001168 0.005971 0.024996 5 -0.072244 -0.014127 -0.037876 6 0.021079 0.007655 0.050568 7 -0.002533 -0.030852 0.008115 8 0.012112 0.042383 0.042463 9 0.007823 0.029230 0.044744 10 0.017806 0.009529 0.002759 11 0.010676 -0.011761 -0.017086 12 -0.006007 0.013146 0.016534 13 -0.054400 0.007842 -0.020975 14 0.014011 -0.017680 0.043293 15 -0.028181 0.037965 -0.040108 16 0.004706 -0.041595 0.022078 17 -0.005105 -0.037241 0.022329 18 -0.000905 0.013411 -0.021291 19 -0.014521 0.006206 -0.007492 20 0.001240 -0.006584 -0.026577 21 -0.002231 0.009697 -0.019471 22 -0.014645 0.003293 -0.008154 23 0.020923 0.023833 0.000526 24 0.007732 0.012679 -0.049836 25 -0.000776 0.016276 -0.016744 26 0.004111 0.062501 0.040196 27 -0.002450 0.018579 -0.002465 28 -0.006495 0.057980 0.027957 29 0.010041 -0.036743 0.020170 30 0.003702 -0.008116 -0.005701 31 0.031206 0.012581 0.005116 32 0.051835 0.039542 0.032404 33 -0.022316 0.009317 0.024510 34 -0.058471 0.044839 0.053208 35 -0.000010 0.022860 -0.003723 36 -0.006377 0.038051 -0.007917 37 0.001394 0.038227 0.003800 38 0.009800 0.016408 0.009604 39 -0.035626 0.044448 0.006494 40 0.017857 0.051080 0.023978 41 0.039208 0.034610 0.031667 42 -0.019679 0.054507 0.024452 43 0.034311 0.004765 0.033975 44 -0.011054 -0.012625 0.016016 45 0.001505 0.036661 0.027841 46 0.003799 -0.003840 0.085998 47 -0.021322 0.009292 0.019752 48 0.008898 0.081668 -0.032865 49 -0.010218 -0.051016 0.598986 50 -0.010525 -0.032386 0.330036 51 -0.029819 -0.053841 0.060751 52 0.008295 0.023174 0.863533 53 0.037416 -0.057482 0.066324 54 0.005821 0.019893 0.869321 55 -0.066638 0.128161 0.493260 56 0.131955 -0.032242 0.358796 57 0.060483 0.124731 0.610303 58 -0.150497 -0.052799 0.450459 59 0.011197 -0.053612 0.694263 60 0.006626 0.000176 -0.024279 61 0.023666 -0.061468 0.015323 62 0.022203 0.066433 -0.180430 63 -0.050082 -0.132665 -0.126101 64 0.000677 0.067722 -0.035551 65 0.031767 -0.120032 -0.093812 66 -0.014389 0.081495 -0.016525 67 -0.004855 -0.098313 -0.203164 68 -0.007781 0.115807 -0.146011 69 0.023059 -0.081423 -0.276348 70 0.066454 0.063602 -0.136725 71 -0.014341 -0.041843 -0.295199 72 -0.056628 0.098616 -0.161879 73 -0.004231 0.033213 0.051664 74 -0.005953 -0.024312 0.048803 75 0.013998 0.034561 0.020034 76 0.009630 -0.011686 0.067226 77 -0.005318 0.032246 0.006685 78 0.001302 -0.015854 0.050379 79 0.002281 0.012395 0.104590 80 0.002868 -0.016148 0.026330 81 -0.007631 0.011855 0.100500 82 -0.006806 -0.009253 0.038473 83 0.007941 0.006813 0.115407 84 0.005612 -0.014762 0.053024 85 0.014135 0.013611 0.047358 86 0.000970 0.061194 0.053801 87 -0.005388 0.012654 0.060159 88 -0.006648 0.067695 0.053989 89 -0.010857 0.010281 0.045090 90 0.002683 0.059321 0.051927 91 0.000637 -0.006896 -0.148760 92 0.004583 -0.026376 -0.119075 93 0.003859 -0.004486 -0.159182 94 0.003877 -0.038724 -0.130932 95 -0.005420 -0.010703 -0.158654 96 -0.008999 -0.023126 -0.118193 97 0.001065 0.030036 0.168226 98 0.001787 0.012657 0.168168 99 -0.002950 0.029762 0.171870 100 -0.000407 0.015094 0.169005 101 0.002427 0.028892 0.173123 102 0.000263 0.014783 0.170759 103 0.001363 -0.022201 0.036105 104 0.001480 -0.016417 0.024283 105 -0.000349 -0.021582 0.036542 106 0.001005 -0.017063 0.017782 107 -0.000665 -0.020675 0.036128 108 -0.001233 -0.016602 0.019868 109 -0.001935 -0.174016 -0.172362 110 -0.000624 -0.160271 -0.176443 111 0.001231 -0.173399 -0.171999 112 0.000007 -0.160086 -0.175458 113 -0.000372 -0.170869 -0.175785 114 -0.000303 -0.161407 -0.175592 115 -0.000105 0.063949 -0.208921 116 0.000870 0.072370 -0.203105 117 -0.000063 0.063737 -0.208502 118 -0.002161 0.070720 -0.204731 119 -0.000141 0.060129 -0.209017 120 -0.000573 0.072723 -0.201831 121 0.000345 0.068809 -0.340841 122 0.000103 0.064586 -0.338977 123 -0.000135 0.069200 -0.335314 124 0.000125 0.066108 -0.335349 125 -0.000321 0.068165 -0.348917 126 0.000003 0.063263 -0.350458 127 0.000079 -0.029809 -0.205379 128 0.000011 -0.030435 -0.207989 129 0.000021 -0.030701 -0.210385 130 -0.000058 -0.030750 -0.210118 131 -0.000086 -0.028728 -0.197085 132 -0.000018 -0.028856 -0.196390 133 -0.048744 0.048061 -0.025656 134 0.058161 0.013717 -0.000123 ---------------------------------------- Tot 0.133645 0.425325 -0.082491 ---------------------------------------- Max 0.869321 Res 0.123019 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.085998 constrained Stress-tensor-Voigt (kbar): -19.15 -17.59 -8.04 -0.04 -0.53 -0.01 (Free)E + p*V (eV/cell) -118040.4422 Target enthalpy (eV/cell) -118089.8352 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 2.024 0.466 0.037 0.190 0.247 0.208 0.116 0.070 0.109 0.141 0.112 0.060 0.117 0.151 134 2.084 0.514 0.035 0.213 0.246 0.203 0.115 0.072 0.114 0.146 0.104 0.069 0.112 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.771 1.796 -0.016 1.755 1.753 1.734 -0.095 -0.084 -0.099 0.006 0.004 0.003 0.005 0.006 2 6.792 1.841 -0.030 1.654 1.923 1.679 -0.077 -0.148 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.748 1.815 -0.019 1.732 1.734 1.726 -0.094 -0.080 -0.095 0.006 0.004 0.003 0.006 0.008 4 6.771 1.870 -0.038 1.701 1.828 1.666 -0.087 -0.130 -0.071 0.007 0.007 0.006 0.007 0.005 5 6.753 1.818 -0.020 1.734 1.736 1.730 -0.095 -0.081 -0.097 0.006 0.004 0.003 0.006 0.008 6 6.774 1.872 -0.039 1.702 1.827 1.667 -0.087 -0.130 -0.071 0.007 0.007 0.006 0.007 0.005 7 6.755 1.824 -0.024 1.756 1.747 1.707 -0.107 -0.086 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.781 1.865 -0.037 1.652 1.847 1.715 -0.073 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.772 1.796 -0.016 1.761 1.755 1.730 -0.097 -0.085 -0.098 0.006 0.004 0.003 0.005 0.006 10 6.793 1.841 -0.030 1.655 1.924 1.680 -0.077 -0.148 -0.079 0.006 0.006 0.003 0.006 0.006 11 6.776 1.863 -0.036 1.693 1.856 1.662 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.781 1.824 -0.026 1.757 1.745 1.737 -0.110 -0.084 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.809 1.858 -0.042 1.790 1.709 1.769 -0.108 -0.094 -0.105 0.007 0.007 0.006 0.007 0.006 26 6.789 1.860 -0.040 1.735 1.760 1.741 -0.096 -0.108 -0.096 0.006 0.007 0.006 0.007 0.006 27 6.807 1.858 -0.042 1.787 1.711 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.789 1.860 -0.040 1.734 1.761 1.742 -0.096 -0.108 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.820 1.858 -0.044 1.787 1.734 1.765 -0.111 -0.098 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.797 1.860 -0.041 1.748 1.748 1.756 -0.099 -0.106 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.783 1.861 -0.039 1.757 1.732 1.737 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.819 1.861 -0.045 1.766 1.734 1.784 -0.106 -0.098 -0.111 0.007 0.007 0.006 0.008 0.007 33 6.784 1.861 -0.040 1.757 1.736 1.736 -0.100 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.819 1.861 -0.045 1.767 1.734 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.817 1.862 -0.045 1.786 1.726 1.767 -0.110 -0.097 -0.105 0.007 0.007 0.006 0.007 0.007 36 6.781 1.858 -0.038 1.739 1.724 1.768 -0.097 -0.102 -0.102 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.835 1.854 -0.043 1.780 1.756 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.835 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.825 1.855 -0.043 1.768 1.754 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.044 1.769 1.757 1.767 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.821 1.856 -0.043 1.766 1.757 1.764 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.763 1.756 1.762 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.835 1.855 -0.044 1.772 1.762 1.774 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.766 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 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.006 0.007 0.008 0.008 0.007 0.212 0.230 0.210 14 11.205 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.233 0.242 15 11.141 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.212 16 11.204 0.353 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.233 0.243 17 11.175 0.306 0.303 1.982 1.967 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.208 18 11.190 0.367 0.227 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.234 0.254 19 11.199 0.394 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.211 20 11.174 0.305 0.312 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.200 0.232 0.230 21 11.195 0.392 0.209 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.236 0.230 0.212 22 11.177 0.301 0.315 1.976 1.977 1.967 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.202 0.232 0.232 23 11.173 0.332 0.293 1.982 1.963 1.966 1.980 1.969 0.006 0.008 0.009 0.007 0.004 0.225 0.231 0.196 24 11.214 0.380 0.231 1.971 1.983 1.975 1.978 1.973 0.006 0.004 0.008 0.006 0.006 0.202 0.235 0.256 37 11.197 0.387 0.207 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.228 38 11.209 0.368 0.224 1.977 1.980 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.235 0.237 39 11.168 0.335 0.234 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 41 11.168 0.336 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.232 0.432 0.187 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.235 43 11.195 0.379 0.214 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.228 0.235 44 11.216 0.371 0.225 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.232 45 11.218 0.388 0.215 1.978 1.979 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.174 0.333 0.238 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.228 47 11.197 0.385 0.210 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.235 48 11.219 0.375 0.223 1.977 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.004 0.005 0.239 0.236 0.232 61 11.159 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.176 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.316 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.159 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.232 67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 70 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 72 11.178 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 359 MB siesta: ============================== Begin CG move = 48 ============================== outcoor: Atomic coordinates (fractional): 0.46330987 0.42530170 0.37938725 2 1 O 0.49059198 0.91043681 0.37995530 2 2 O 0.97192302 0.18156549 0.38224764 2 3 O 0.98443099 0.65898520 0.38182871 2 4 O 0.66790519 0.17932563 0.38256262 2 5 O 0.65118993 0.65955092 0.38200086 2 6 O 0.81768036 0.39626047 0.38443078 2 7 O 0.81946925 0.92084517 0.38190866 2 8 O 0.17364517 0.42628033 0.37969202 2 9 O 0.14707527 0.91094007 0.37998784 2 10 O 0.31837763 0.16227102 0.38266177 2 11 O 0.31821521 0.65137504 0.37910666 2 12 O 0.63029865 0.34763920 0.36481089 3 13 Zn 0.66078486 0.82891563 0.37072408 3 14 Zn 1.00559421 0.35502707 0.36518048 3 15 Zn 0.97884713 0.82922172 0.37063358 3 16 Zn 0.31772432 0.30142478 0.36125016 3 17 Zn 0.31855588 0.83974737 0.37000923 3 18 Zn 0.48474697 0.07713015 0.37160019 3 19 Zn 0.50597800 0.61521808 0.35909477 3 20 Zn 0.15100384 0.07764472 0.37167224 3 21 Zn 0.13113379 0.61471297 0.35907317 3 22 Zn 0.81725144 0.05944829 0.36051293 3 23 Zn 0.81740454 0.58639545 0.36977892 3 24 Zn 0.64880733 0.33055672 0.32444768 2 25 O 0.65311471 0.83010733 0.32507225 2 26 O 0.98629788 0.33185454 0.32486648 2 27 O 0.98273600 0.82987204 0.32514959 2 28 O 0.31756290 0.32734362 0.32132971 2 29 O 0.31768358 0.82853325 0.32584357 2 30 O 0.48534235 0.08276510 0.32615360 2 31 O 0.48616791 0.58399466 0.31979614 2 32 O 0.15090832 0.08223644 0.32625456 2 33 O 0.15009367 0.58318616 0.31969035 2 34 O 0.81715605 0.08580283 0.32075410 2 35 O 0.81693151 0.57726852 0.32550521 2 36 O 0.81761355 0.41283919 0.30935626 3 37 Zn 0.81787912 0.91166100 0.30930911 3 38 Zn 0.15126094 0.41228930 0.30824897 3 39 Zn 0.15056763 0.91250947 0.31126314 3 40 Zn 0.48411324 0.41306923 0.30836530 3 41 Zn 0.48489258 0.91265498 0.31133109 3 42 Zn 0.64161446 0.16271588 0.30754855 3 43 Zn 0.66088012 0.67231010 0.30766720 3 44 Zn 0.31779834 0.15332917 0.30855423 3 45 Zn 0.31799084 0.67146104 0.30707966 3 46 Zn 0.99358913 0.16321688 0.30866613 3 47 Zn 0.97444839 0.67050362 0.30840986 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 0.31992895 0.50326963 0.38924244 1 133 Al 0.81919499 0.24375426 0.39388829 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 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 -5.0125 D Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8176 -118089.9217 -118089.9217 0.0299 -4.1157 Dipole moment in unit cell = 0.0000 -0.0000 -4.0466 D Electric field for dipole correction = -0.000000 0.000000 0.001118 Ry/Bohr/e siesta: 2 -118089.8368 -118089.8149 -118089.8149 0.0069 -4.2287 Dipole moment in unit cell = 0.0000 -0.0000 -4.3614 D Electric field for dipole correction = -0.000000 0.000000 0.001205 Ry/Bohr/e siesta: 3 -118089.8240 -118089.8489 -118089.8489 0.0091 -4.1925 Dipole moment in unit cell = 0.0000 -0.0000 -4.8039 D Electric field for dipole correction = -0.000000 0.000000 0.001328 Ry/Bohr/e siesta: 4 -118089.8164 -118089.8193 -118089.8193 0.0020 -4.1392 Dipole moment in unit cell = 0.0000 -0.0000 -4.8425 D Electric field for dipole correction = -0.000000 0.000000 0.001338 Ry/Bohr/e siesta: 5 -118089.8161 -118089.8166 -118089.8166 0.0019 -4.1347 Dipole moment in unit cell = 0.0000 -0.0000 -4.8118 D Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e siesta: 6 -118089.8159 -118089.8146 -118089.8146 0.0009 -4.1410 Dipole moment in unit cell = 0.0000 -0.0000 -4.8159 D Electric field for dipole correction = -0.000000 0.000000 0.001331 Ry/Bohr/e siesta: 7 -118089.8158 -118089.8146 -118089.8146 0.0008 -4.1404 Dipole moment in unit cell = 0.0000 -0.0000 -4.8108 D Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e siesta: 8 -118089.8159 -118089.8149 -118089.8149 0.0004 -4.1404 Dipole moment in unit cell = 0.0000 -0.0000 -4.8099 D Electric field for dipole correction = -0.000000 0.000000 0.001329 Ry/Bohr/e siesta: E_KS(eV) = -118089.8152 siesta: Atomic forces (eV/Ang): 1 0.278381 -0.104286 -0.037649 2 0.115790 0.073746 -0.028912 3 0.078572 -0.052299 -0.031559 4 0.015787 0.080740 0.083366 5 -0.263190 -0.095221 -0.099807 6 0.045854 0.083186 0.171832 7 -0.046033 -0.161782 0.007208 8 -0.005609 0.050072 0.072854 9 0.084806 0.087101 0.088585 10 0.003963 0.078850 0.019239 11 0.013746 -0.022620 -0.011411 12 0.012058 -0.020933 0.023237 13 -0.120172 0.068047 0.002670 14 -0.212625 0.018626 0.081455 15 -0.072572 0.014041 -0.004845 16 0.071213 -0.092143 0.047255 17 -0.030236 -0.123349 0.041680 18 -0.045812 -0.037418 -0.052657 19 -0.063382 -0.032149 0.003333 20 -0.134388 0.021351 -0.097758 21 0.024085 -0.003706 -0.001915 22 -0.020713 0.068678 0.008189 23 0.058903 0.099356 -0.019106 24 0.030004 -0.014924 -0.097402 25 -0.018149 -0.002847 -0.072880 26 0.003898 0.102327 0.077703 27 0.006156 0.010375 -0.070346 28 -0.018804 0.112451 0.055792 29 0.030689 -0.070882 0.076395 30 0.011786 -0.043422 -0.054559 31 0.034768 -0.007838 -0.020919 32 0.042612 0.014081 0.028026 33 -0.023021 -0.013456 -0.009371 34 -0.040425 0.016863 0.112941 35 0.010835 0.088150 -0.017379 36 -0.018386 0.034869 -0.015191 37 0.004332 0.108272 0.005517 38 0.014057 0.023473 -0.015656 39 -0.098342 0.153167 0.006736 40 0.023240 0.085635 0.046976 41 0.074964 0.069048 0.058694 42 -0.028203 0.078316 0.052460 43 0.071971 0.003457 0.209925 44 0.053929 -0.503794 0.043496 45 -0.003162 0.004282 0.048527 46 -0.027291 0.077867 0.159068 47 -0.061193 -0.012338 0.040360 48 -0.047183 -0.177907 -0.044101 49 -0.012604 -0.068686 0.592978 50 -0.014618 -0.034157 0.330677 51 -0.031557 -0.067299 0.003819 52 0.007976 0.028259 0.864301 53 0.041144 -0.064819 0.041964 54 0.011276 0.025531 0.871621 55 -0.063945 0.130196 0.410796 56 0.125544 -0.004810 0.317080 57 0.058580 0.122887 0.612986 58 -0.153335 -0.024619 0.416798 59 0.015670 -0.056758 0.666849 60 0.015045 0.008890 -0.064024 61 0.039038 -0.067888 0.007994 62 0.028484 0.061517 -0.156112 63 -0.062695 -0.141709 -0.141124 64 0.001224 0.068068 -0.029271 65 0.027805 -0.122889 -0.098007 66 -0.021603 0.085192 0.001860 67 -0.006169 -0.088589 -0.203546 68 -0.011134 0.106257 -0.147374 69 0.017099 -0.070521 -0.277134 70 0.068500 0.053310 -0.148068 71 -0.006700 -0.014901 -0.301258 72 -0.055545 0.095908 -0.181163 73 -0.006620 0.034364 0.057194 74 -0.007541 -0.024505 0.045417 75 0.015668 0.035854 0.026233 76 0.010680 -0.012577 0.065262 77 -0.004673 0.032699 0.008499 78 0.001896 -0.016768 0.047128 79 0.003368 0.010095 0.104278 80 0.003631 -0.013465 0.026087 81 -0.007529 0.009660 0.097111 82 -0.007026 -0.005383 0.035378 83 0.006755 0.002487 0.116288 84 0.005068 -0.011403 0.052225 85 0.015268 0.016576 0.046658 86 0.001004 0.060337 0.056585 87 -0.006969 0.014824 0.058410 88 -0.007332 0.066230 0.055651 89 -0.010402 0.012528 0.040432 90 0.003330 0.057929 0.052782 91 -0.000312 -0.005672 -0.147623 92 0.003641 -0.028092 -0.119289 93 0.005300 -0.003058 -0.157586 94 0.004805 -0.041678 -0.131616 95 -0.005908 -0.009374 -0.158289 96 -0.008983 -0.025999 -0.119351 97 0.001451 0.029527 0.168933 98 0.001995 0.013003 0.167431 99 -0.003183 0.029111 0.172187 100 -0.000439 0.015350 0.167864 101 0.002317 0.028388 0.174126 102 0.000105 0.015165 0.169938 103 0.001081 -0.022676 0.035482 104 0.001243 -0.015727 0.024327 105 -0.000232 -0.022008 0.036198 106 0.001021 -0.016359 0.018171 107 -0.000470 -0.021090 0.035262 108 -0.001043 -0.016108 0.019690 109 -0.002059 -0.174163 -0.172946 110 -0.000625 -0.160192 -0.175975 111 0.001068 -0.173693 -0.172267 112 -0.000153 -0.160165 -0.174887 113 -0.000086 -0.171102 -0.176297 114 -0.000145 -0.161390 -0.175013 115 -0.000031 0.064647 -0.208606 116 0.000951 0.071827 -0.202816 117 0.000069 0.064550 -0.208538 118 -0.002020 0.070153 -0.204643 119 -0.000342 0.060878 -0.208922 120 -0.000804 0.072222 -0.201764 121 0.000370 0.068467 -0.341305 122 0.000096 0.064712 -0.339703 123 -0.000224 0.068872 -0.335801 124 0.000081 0.066213 -0.336101 125 -0.000286 0.067847 -0.349431 126 0.000065 0.063346 -0.351237 127 0.000086 -0.029746 -0.204624 128 0.000008 -0.030288 -0.207260 129 0.000010 -0.030643 -0.209634 130 -0.000060 -0.030612 -0.209393 131 -0.000081 -0.028679 -0.196331 132 -0.000012 -0.028730 -0.195667 133 -0.257856 0.113932 0.047042 134 0.235294 0.154200 0.046567 ---------------------------------------- Tot -0.180737 0.156129 0.144654 ---------------------------------------- Max 0.871621 Res 0.132129 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.503794 constrained Stress-tensor-Voigt (kbar): -19.41 -17.49 -8.30 -0.05 -0.59 -0.04 (Free)E + p*V (eV/cell) -118039.9641 Target enthalpy (eV/cell) -118089.8152 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 2.023 0.464 0.037 0.189 0.247 0.207 0.116 0.070 0.109 0.141 0.113 0.060 0.118 0.151 134 2.082 0.511 0.036 0.214 0.246 0.203 0.115 0.072 0.113 0.146 0.104 0.069 0.112 0.142 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.775 1.798 -0.017 1.755 1.754 1.739 -0.096 -0.084 -0.101 0.006 0.004 0.003 0.006 0.007 2 6.791 1.841 -0.030 1.654 1.925 1.678 -0.077 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.748 1.815 -0.018 1.731 1.734 1.728 -0.094 -0.080 -0.095 0.006 0.004 0.003 0.006 0.008 4 6.774 1.869 -0.038 1.701 1.831 1.667 -0.088 -0.130 -0.071 0.007 0.007 0.006 0.007 0.005 5 6.758 1.819 -0.021 1.735 1.736 1.737 -0.096 -0.081 -0.099 0.006 0.004 0.003 0.006 0.008 6 6.778 1.870 -0.039 1.703 1.831 1.668 -0.087 -0.130 -0.071 0.007 0.007 0.006 0.007 0.005 7 6.753 1.824 -0.023 1.752 1.747 1.707 -0.106 -0.086 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.782 1.866 -0.038 1.653 1.845 1.716 -0.073 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.772 1.796 -0.016 1.760 1.757 1.729 -0.096 -0.085 -0.098 0.006 0.004 0.003 0.005 0.006 10 6.794 1.841 -0.030 1.656 1.926 1.679 -0.078 -0.149 -0.078 0.006 0.006 0.003 0.006 0.006 11 6.776 1.863 -0.036 1.692 1.858 1.662 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.781 1.824 -0.026 1.756 1.745 1.737 -0.110 -0.084 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.808 1.858 -0.042 1.791 1.707 1.768 -0.108 -0.094 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.791 1.861 -0.041 1.737 1.760 1.741 -0.096 -0.108 -0.097 0.006 0.007 0.006 0.008 0.006 27 6.807 1.858 -0.042 1.787 1.711 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.791 1.860 -0.041 1.735 1.761 1.743 -0.096 -0.108 -0.097 0.006 0.007 0.006 0.008 0.006 29 6.822 1.858 -0.045 1.788 1.736 1.764 -0.112 -0.099 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.796 1.860 -0.041 1.748 1.748 1.754 -0.099 -0.106 -0.100 0.006 0.007 0.006 0.008 0.006 31 6.782 1.861 -0.039 1.758 1.730 1.737 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.818 1.861 -0.045 1.765 1.733 1.785 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.784 1.861 -0.040 1.758 1.734 1.736 -0.101 -0.103 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.819 1.861 -0.045 1.766 1.734 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.816 1.862 -0.045 1.785 1.725 1.768 -0.110 -0.097 -0.106 0.007 0.007 0.006 0.007 0.007 36 6.779 1.858 -0.038 1.734 1.724 1.768 -0.096 -0.101 -0.102 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.748 1.769 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 51 6.836 1.854 -0.043 1.780 1.757 1.773 -0.109 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.835 1.854 -0.043 1.779 1.758 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.827 1.856 -0.043 1.769 1.754 1.773 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.044 1.769 1.758 1.768 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.821 1.856 -0.043 1.766 1.758 1.764 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.817 1.856 -0.042 1.764 1.756 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.835 1.855 -0.044 1.772 1.763 1.774 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.766 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 1.771 -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 11.138 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.006 0.007 0.008 0.008 0.007 0.212 0.230 0.210 14 11.204 0.354 0.235 1.972 1.981 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.231 0.232 0.242 15 11.140 0.315 0.260 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.212 16 11.203 0.352 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.231 0.233 0.243 17 11.174 0.305 0.303 1.982 1.967 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.207 18 11.189 0.367 0.227 1.970 1.985 1.974 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.234 0.254 19 11.200 0.397 0.209 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.211 20 11.171 0.302 0.314 1.976 1.977 1.966 1.967 1.975 0.004 0.006 0.009 0.008 0.005 0.200 0.232 0.230 21 11.196 0.393 0.208 1.975 1.982 1.975 1.984 1.969 0.008 0.005 0.008 0.004 0.007 0.236 0.229 0.212 22 11.176 0.300 0.315 1.976 1.977 1.967 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.202 0.233 0.232 23 11.171 0.332 0.293 1.982 1.963 1.965 1.980 1.970 0.006 0.008 0.009 0.007 0.004 0.224 0.230 0.196 24 11.213 0.377 0.232 1.971 1.983 1.975 1.978 1.973 0.006 0.004 0.008 0.006 0.006 0.202 0.237 0.255 37 11.198 0.390 0.205 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.227 38 11.208 0.363 0.227 1.978 1.980 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.236 0.237 39 11.167 0.334 0.235 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 41 11.168 0.337 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.226 42 11.233 0.433 0.187 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.236 43 11.195 0.379 0.215 1.977 1.979 1.973 1.977 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.228 0.235 44 11.215 0.368 0.227 1.978 1.978 1.974 1.980 1.977 0.005 0.006 0.007 0.004 0.005 0.239 0.236 0.232 45 11.218 0.387 0.216 1.979 1.979 1.975 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.228 0.232 0.241 46 11.175 0.334 0.238 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.229 47 11.199 0.387 0.209 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.236 48 11.218 0.372 0.225 1.977 1.978 1.975 1.980 1.976 0.005 0.006 0.006 0.004 0.005 0.239 0.236 0.233 61 11.159 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.229 62 11.175 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.157 0.316 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.231 65 11.178 0.333 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.232 67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.228 68 11.180 0.349 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.231 69 11.175 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.228 72 11.179 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.228 0.229 0.228 94 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 0.227 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 360 MB siesta: ============================== Begin CG move = 49 ============================== outcoor: Atomic coordinates (fractional): 0.46368490 0.42527035 0.37955738 2 1 O 0.48983798 0.91096530 0.38003293 2 2 O 0.97195361 0.18147913 0.38211572 2 3 O 0.98433859 0.65964055 0.38213194 2 4 O 0.66681495 0.17926288 0.38249044 2 5 O 0.65087052 0.66002178 0.38219911 2 6 O 0.81729173 0.39557630 0.38435019 2 7 O 0.81888350 0.92034897 0.38173414 2 8 O 0.17347128 0.42635242 0.37990777 2 9 O 0.14707221 0.91137203 0.38007998 2 10 O 0.31812567 0.16219357 0.38284648 2 11 O 0.31822959 0.65119087 0.37944261 2 12 O 0.62990307 0.34787921 0.36480871 3 13 Zn 0.65893264 0.82918894 0.37063678 3 14 Zn 1.00546098 0.35496054 0.36514725 3 15 Zn 0.97938391 0.82926965 0.37056001 3 16 Zn 0.31758944 0.30116827 0.36140785 3 17 Zn 0.31816657 0.83939533 0.36997998 3 18 Zn 0.48431612 0.07722455 0.37163329 3 19 Zn 0.50532267 0.61539181 0.35916382 3 20 Zn 0.15117918 0.07769174 0.37168008 3 21 Zn 0.13097298 0.61522166 0.35930841 3 22 Zn 0.81754424 0.05968574 0.36058793 3 23 Zn 0.81735990 0.58675407 0.36986186 3 24 Zn 0.64866401 0.33057902 0.32438138 2 25 O 0.65308970 0.82911851 0.32496751 2 26 O 0.98645246 0.33179087 0.32473256 2 27 O 0.98260658 0.82915336 0.32506239 2 28 O 0.31758025 0.32698346 0.32152848 2 29 O 0.31768844 0.82829496 0.32581351 2 30 O 0.48521665 0.08220145 0.32615806 2 31 O 0.48557859 0.58341385 0.31988701 2 32 O 0.15078024 0.08180202 0.32620048 2 33 O 0.15051567 0.58280671 0.32001377 2 34 O 0.81733480 0.08608359 0.32080056 2 35 O 0.81708441 0.57637963 0.32571568 2 36 O 0.81762620 0.41276582 0.30932332 3 37 Zn 0.81779622 0.91154716 0.30930698 3 38 Zn 0.15127597 0.41264085 0.30834144 3 39 Zn 0.15039912 0.91242483 0.31127431 3 40 Zn 0.48400133 0.41295518 0.30839683 3 41 Zn 0.48506275 0.91251185 0.31133931 3 42 Zn 0.64177139 0.16267987 0.30783425 3 43 Zn 0.66116807 0.66978655 0.30775557 3 44 Zn 0.31775296 0.15314444 0.30865000 3 45 Zn 0.31772551 0.67162116 0.30712681 3 46 Zn 0.99342781 0.16307727 0.30866556 3 47 Zn 0.97435619 0.66857775 0.30843006 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 0.31939360 0.50308379 0.38955942 1 133 Al 0.81921058 0.24363340 0.39386753 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 50 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.5456 D Electric field for dipole correction = -0.000000 0.000000 0.001256 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8408 -118089.7284 -118089.7284 0.0136 -4.1778 Dipole moment in unit cell = 0.0000 -0.0000 -5.7088 D Electric field for dipole correction = -0.000000 0.000000 0.001578 Ry/Bohr/e siesta: 2 -118089.8487 -118089.8216 -118089.8216 0.0078 -4.0443 Dipole moment in unit cell = 0.0000 -0.0000 -5.0239 D Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e siesta: 3 -118089.8351 -118089.7710 -118089.7710 0.0054 -4.1208 Dipole moment in unit cell = 0.0000 -0.0000 -4.9045 D Electric field for dipole correction = -0.000000 0.000000 0.001356 Ry/Bohr/e siesta: 4 -118089.8352 -118089.7971 -118089.7971 0.0030 -4.1351 Dipole moment in unit cell = 0.0000 -0.0000 -4.7706 D Electric field for dipole correction = -0.000000 0.000000 0.001319 Ry/Bohr/e siesta: 5 -118089.8360 -118089.8216 -118089.8216 0.0019 -4.1512 Dipole moment in unit cell = 0.0000 -0.0000 -4.7796 D Electric field for dipole correction = -0.000000 0.000000 0.001321 Ry/Bohr/e siesta: 6 -118089.8356 -118089.8316 -118089.8316 0.0008 -4.1476 Dipole moment in unit cell = 0.0000 -0.0000 -4.7912 D Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e siesta: 7 -118089.8355 -118089.8321 -118089.8321 0.0008 -4.1460 Dipole moment in unit cell = 0.0000 -0.0000 -4.7868 D Electric field for dipole correction = -0.000000 0.000000 0.001323 Ry/Bohr/e siesta: 8 -118089.8355 -118089.8344 -118089.8344 0.0004 -4.1471 Dipole moment in unit cell = 0.0000 -0.0000 -4.7942 D Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e siesta: E_KS(eV) = -118089.8348 siesta: Atomic forces (eV/Ang): 1 0.075352 -0.014300 0.011863 2 0.041980 0.003791 -0.029122 3 0.043893 -0.038316 0.005146 4 0.000062 0.008712 0.027194 5 -0.076275 -0.016034 -0.039199 6 0.020997 0.010153 0.054220 7 -0.002913 -0.034504 0.007726 8 0.011564 0.042408 0.042160 9 0.009559 0.030455 0.045143 10 0.017483 0.010464 0.004153 11 0.010313 -0.011029 -0.015577 12 -0.004812 0.012569 0.016373 13 -0.055268 0.008589 -0.020776 14 0.009649 -0.016441 0.043621 15 -0.029474 0.037251 -0.039134 16 0.006320 -0.042493 0.021791 17 -0.005988 -0.040194 0.021733 18 -0.001624 0.012074 -0.023462 19 -0.015065 0.005412 -0.008057 20 -0.002078 -0.006629 -0.030387 21 -0.001615 0.009404 -0.019863 22 -0.015900 0.006198 -0.008884 23 0.021658 0.024895 0.001226 24 0.008483 0.011832 -0.051531 25 -0.001495 0.015939 -0.018857 26 0.004368 0.063479 0.041671 27 -0.001679 0.019775 -0.004169 28 -0.006642 0.058867 0.029099 29 0.010804 -0.037515 0.022669 30 0.003528 -0.010254 -0.005525 31 0.031543 0.011906 0.003433 32 0.052214 0.038777 0.033397 33 -0.022027 0.008092 0.023749 34 -0.058424 0.044001 0.055978 35 -0.000165 0.024640 -0.003545 36 -0.006458 0.038995 -0.007742 37 0.001475 0.039383 0.003283 38 0.009990 0.017587 0.008832 39 -0.037456 0.046671 0.006083 40 0.017979 0.052731 0.024902 41 0.037118 0.034080 0.033084 42 -0.015708 0.053490 0.026952 43 0.035690 0.004478 0.040869 44 -0.008327 -0.023497 0.014789 45 0.001193 0.036528 0.028599 46 0.003190 -0.001712 0.086636 47 -0.022293 0.009073 0.020347 48 0.006510 0.077077 -0.035509 49 -0.010257 -0.050169 0.598329 50 -0.010678 -0.032462 0.329836 51 -0.029995 -0.053189 0.058804 52 0.008189 0.022772 0.862895 53 0.037590 -0.057150 0.065298 54 0.006080 0.020287 0.868898 55 -0.066910 0.128215 0.489885 56 0.131963 -0.031821 0.357761 57 0.060372 0.124680 0.609381 58 -0.150222 -0.052716 0.450027 59 0.011778 -0.053230 0.692841 60 0.006276 -0.000581 -0.025680 61 0.023945 -0.061558 0.015687 62 0.022198 0.066592 -0.179554 63 -0.050313 -0.133055 -0.126092 64 0.000806 0.068149 -0.035135 65 0.031654 -0.120209 -0.093460 66 -0.014505 0.081817 -0.015597 67 -0.005025 -0.098448 -0.202807 68 -0.007728 0.115787 -0.145820 69 0.022955 -0.081590 -0.276338 70 0.066540 0.063576 -0.137126 71 -0.014082 -0.041638 -0.295221 72 -0.056760 0.098469 -0.162416 73 -0.004224 0.033233 0.051443 74 -0.005942 -0.024913 0.048799 75 0.014034 0.034647 0.019746 76 0.009706 -0.012205 0.066979 77 -0.005364 0.032259 0.006281 78 0.001216 -0.016126 0.050344 79 0.002384 0.012569 0.104320 80 0.002710 -0.015999 0.025809 81 -0.007702 0.012190 0.100131 82 -0.006622 -0.009082 0.037709 83 0.007891 0.007108 0.115172 84 0.005572 -0.014492 0.052216 85 0.014178 0.013707 0.047513 86 0.000938 0.061258 0.054008 87 -0.005443 0.012754 0.060288 88 -0.006657 0.067721 0.054181 89 -0.010845 0.010340 0.045121 90 0.002716 0.059397 0.052138 91 0.000645 -0.006906 -0.148647 92 0.004559 -0.026429 -0.118792 93 0.003901 -0.004473 -0.159089 94 0.003892 -0.038851 -0.130629 95 -0.005469 -0.010725 -0.158542 96 -0.008993 -0.023245 -0.117917 97 0.001069 0.029909 0.168125 98 0.001783 0.012659 0.167984 99 -0.002954 0.029659 0.171770 100 -0.000394 0.015063 0.168812 101 0.002427 0.028781 0.173010 102 0.000252 0.014741 0.170595 103 0.001363 -0.022129 0.035961 104 0.001474 -0.016307 0.024239 105 -0.000330 -0.021496 0.036399 106 0.001012 -0.016940 0.017743 107 -0.000658 -0.020612 0.035937 108 -0.001247 -0.016517 0.019812 109 -0.001936 -0.174087 -0.172143 110 -0.000622 -0.160349 -0.176178 111 0.001223 -0.173472 -0.171793 112 0.000000 -0.160176 -0.175175 113 -0.000362 -0.170944 -0.175571 114 -0.000300 -0.161486 -0.175318 115 -0.000098 0.064043 -0.208726 116 0.000873 0.072401 -0.202924 117 -0.000056 0.063833 -0.208309 118 -0.002151 0.070751 -0.204550 119 -0.000152 0.060225 -0.208817 120 -0.000583 0.072754 -0.201646 121 0.000338 0.068606 -0.341775 122 0.000095 0.064430 -0.339930 123 -0.000138 0.069007 -0.336250 124 0.000109 0.065947 -0.336296 125 -0.000309 0.067966 -0.349866 126 0.000015 0.063109 -0.351398 127 0.000081 -0.029659 -0.204213 128 0.000010 -0.030275 -0.206826 129 0.000018 -0.030552 -0.209218 130 -0.000058 -0.030592 -0.208957 131 -0.000085 -0.028581 -0.195919 132 -0.000017 -0.028700 -0.195230 133 -0.054918 0.050349 -0.022364 134 0.062814 0.018230 0.001487 ---------------------------------------- Tot 0.129766 0.422717 -0.079155 ---------------------------------------- Max 0.868898 Res 0.122968 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.086636 constrained Stress-tensor-Voigt (kbar): -19.16 -17.59 -8.04 -0.04 -0.53 -0.01 (Free)E + p*V (eV/cell) -118040.4392 Target enthalpy (eV/cell) -118089.8348 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 2.024 0.466 0.037 0.190 0.247 0.208 0.116 0.070 0.109 0.141 0.112 0.060 0.117 0.151 134 2.084 0.514 0.035 0.213 0.246 0.203 0.115 0.072 0.114 0.146 0.104 0.069 0.112 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.771 1.796 -0.016 1.755 1.753 1.735 -0.095 -0.084 -0.099 0.006 0.004 0.003 0.005 0.006 2 6.792 1.841 -0.030 1.654 1.923 1.679 -0.077 -0.148 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.748 1.815 -0.019 1.732 1.734 1.726 -0.094 -0.080 -0.095 0.006 0.004 0.003 0.006 0.008 4 6.771 1.870 -0.038 1.701 1.828 1.666 -0.087 -0.130 -0.071 0.007 0.007 0.006 0.007 0.005 5 6.753 1.818 -0.020 1.734 1.736 1.730 -0.095 -0.081 -0.097 0.006 0.004 0.003 0.006 0.008 6 6.774 1.872 -0.039 1.702 1.827 1.667 -0.087 -0.130 -0.071 0.007 0.007 0.006 0.007 0.005 7 6.756 1.824 -0.024 1.756 1.747 1.707 -0.107 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.781 1.865 -0.037 1.652 1.847 1.715 -0.073 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.772 1.796 -0.016 1.761 1.755 1.730 -0.097 -0.085 -0.098 0.006 0.004 0.003 0.005 0.006 10 6.794 1.841 -0.030 1.655 1.924 1.680 -0.077 -0.148 -0.079 0.006 0.006 0.003 0.006 0.006 11 6.776 1.863 -0.036 1.693 1.856 1.662 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.781 1.824 -0.026 1.757 1.745 1.737 -0.110 -0.084 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.809 1.858 -0.042 1.790 1.709 1.769 -0.108 -0.094 -0.105 0.007 0.007 0.006 0.007 0.006 26 6.789 1.861 -0.040 1.735 1.760 1.741 -0.096 -0.108 -0.096 0.006 0.007 0.006 0.007 0.006 27 6.807 1.858 -0.042 1.787 1.711 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.789 1.860 -0.040 1.734 1.761 1.742 -0.096 -0.108 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.820 1.858 -0.044 1.787 1.734 1.765 -0.111 -0.098 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.797 1.860 -0.041 1.748 1.748 1.756 -0.099 -0.106 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.783 1.861 -0.039 1.757 1.732 1.737 -0.100 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.819 1.861 -0.045 1.766 1.734 1.784 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.784 1.861 -0.040 1.757 1.736 1.736 -0.100 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.819 1.861 -0.045 1.767 1.734 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.817 1.862 -0.045 1.786 1.726 1.767 -0.110 -0.097 -0.105 0.007 0.007 0.006 0.007 0.007 36 6.781 1.858 -0.038 1.739 1.724 1.767 -0.096 -0.101 -0.102 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.835 1.854 -0.043 1.780 1.756 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.835 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.825 1.855 -0.043 1.768 1.754 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.044 1.769 1.757 1.767 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.821 1.856 -0.043 1.766 1.757 1.764 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.763 1.756 1.762 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.835 1.855 -0.044 1.772 1.762 1.774 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.766 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 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.006 0.007 0.008 0.008 0.007 0.212 0.230 0.210 14 11.204 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.233 0.242 15 11.141 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.212 16 11.204 0.353 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.233 0.243 17 11.175 0.306 0.303 1.982 1.967 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.208 18 11.190 0.367 0.227 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.234 0.254 19 11.199 0.395 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.211 20 11.174 0.305 0.313 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.200 0.232 0.230 21 11.195 0.392 0.209 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.236 0.230 0.212 22 11.177 0.301 0.315 1.976 1.977 1.967 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.202 0.232 0.232 23 11.173 0.332 0.293 1.982 1.963 1.966 1.980 1.969 0.006 0.008 0.009 0.007 0.004 0.225 0.231 0.196 24 11.214 0.380 0.231 1.971 1.983 1.975 1.978 1.973 0.006 0.004 0.008 0.006 0.006 0.202 0.235 0.256 37 11.197 0.387 0.207 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.227 38 11.209 0.367 0.224 1.977 1.980 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.235 0.237 39 11.168 0.335 0.234 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 41 11.168 0.336 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.232 0.432 0.187 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.235 43 11.195 0.379 0.214 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.228 0.235 44 11.216 0.371 0.225 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.232 45 11.218 0.388 0.215 1.978 1.979 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.174 0.333 0.238 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.228 47 11.198 0.386 0.210 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.235 48 11.219 0.375 0.223 1.977 1.979 1.975 1.979 1.977 0.005 0.005 0.006 0.004 0.005 0.239 0.236 0.232 61 11.159 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.176 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.316 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.231 65 11.178 0.333 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.159 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.232 67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 70 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 72 11.178 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 cgvc: Finished line minimization 19. Mean atomic displacement = 0.0078 * Maximum dynamic memory allocated = 361 MB siesta: ============================== Begin CG move = 50 ============================== outcoor: Atomic coordinates (fractional): 0.46416720 0.42517609 0.37949436 2 1 O 0.49058353 0.91073269 0.37994236 2 2 O 0.97232759 0.18122772 0.38219026 2 3 O 0.98438490 0.65938290 0.38203045 2 4 O 0.66667865 0.17917085 0.38245602 2 5 O 0.65121484 0.65986656 0.38219799 2 6 O 0.81745836 0.39565020 0.38440393 2 7 O 0.81927609 0.92092029 0.38189603 2 8 O 0.17364214 0.42655054 0.37988173 2 9 O 0.14722871 0.91123846 0.38004178 2 10 O 0.31834186 0.16214725 0.38272713 2 11 O 0.31817981 0.65137857 0.37930555 2 12 O 0.62960900 0.34782630 0.36477260 3 13 Zn 0.65993542 0.82892736 0.37075809 3 14 Zn 1.00526566 0.35527949 0.36509366 3 15 Zn 0.97917412 0.82891967 0.37063545 3 16 Zn 0.31760315 0.30098670 0.36136866 3 17 Zn 0.31834496 0.83966237 0.36995247 3 18 Zn 0.48439593 0.07721935 0.37160247 3 19 Zn 0.50562877 0.61525488 0.35907523 3 20 Zn 0.15107803 0.07774065 0.37164064 3 21 Zn 0.13091166 0.61501734 0.35917601 3 22 Zn 0.81759124 0.05975929 0.36055298 3 23 Zn 0.81745721 0.58666732 0.36972855 3 24 Zn 0.64872174 0.33069035 0.32438046 2 25 O 0.65314081 0.83009555 0.32509397 2 26 O 0.98636102 0.33197422 0.32479141 2 27 O 0.98261179 0.82996122 0.32515766 2 28 O 0.31766744 0.32687379 0.32147063 2 29 O 0.31771731 0.82833424 0.32581851 2 30 O 0.48555854 0.08257198 0.32616200 2 31 O 0.48633332 0.58399919 0.31990179 2 32 O 0.15064839 0.08207928 0.32626977 2 33 O 0.14978874 0.58333244 0.31995381 2 34 O 0.81724482 0.08613373 0.32077121 2 35 O 0.81695144 0.57711921 0.32559759 2 36 O 0.81763301 0.41310453 0.30934551 3 37 Zn 0.81792584 0.91173856 0.30932384 3 38 Zn 0.15093647 0.41282508 0.30830654 3 39 Zn 0.15064196 0.91287159 0.31131335 3 40 Zn 0.48438581 0.41327331 0.30844044 3 41 Zn 0.48483923 0.91299340 0.31138348 3 42 Zn 0.64201009 0.16273208 0.30776592 3 43 Zn 0.66095165 0.67085583 0.30773828 3 44 Zn 0.31778601 0.15351637 0.30865376 3 45 Zn 0.31788519 0.67152872 0.30725854 3 46 Zn 0.99331007 0.16321606 0.30870226 3 47 Zn 0.97445956 0.67012324 0.30835650 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 0.31917185 0.50356238 0.38936242 1 133 Al 0.81975973 0.24383321 0.39388047 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 51 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.9568 D Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8390 -118089.8614 -118089.8614 0.0295 -4.1313 Dipole moment in unit cell = 0.0000 -0.0000 -4.3716 D Electric field for dipole correction = -0.000000 0.000000 0.001208 Ry/Bohr/e siesta: 2 -118089.8487 -118089.8388 -118089.8388 0.0061 -4.1953 Dipole moment in unit cell = 0.0000 -0.0000 -4.5423 D Electric field for dipole correction = -0.000000 0.000000 0.001255 Ry/Bohr/e siesta: 3 -118089.8430 -118089.8455 -118089.8455 0.0078 -4.1763 Dipole moment in unit cell = 0.0000 -0.0000 -4.8453 D Electric field for dipole correction = -0.000000 0.000000 0.001339 Ry/Bohr/e siesta: 4 -118089.8387 -118089.8381 -118089.8381 0.0013 -4.1388 Dipole moment in unit cell = 0.0000 -0.0000 -4.8421 D Electric field for dipole correction = -0.000000 0.000000 0.001338 Ry/Bohr/e siesta: 5 -118089.8387 -118089.8379 -118089.8379 0.0010 -4.1392 Dipole moment in unit cell = 0.0000 -0.0000 -4.8317 D Electric field for dipole correction = -0.000000 0.000000 0.001335 Ry/Bohr/e siesta: 6 -118089.8385 -118089.8377 -118089.8377 0.0007 -4.1428 Dipole moment in unit cell = 0.0000 -0.0000 -4.8265 D Electric field for dipole correction = -0.000000 0.000000 0.001334 Ry/Bohr/e siesta: 7 -118089.8384 -118089.8379 -118089.8379 0.0003 -4.1435 Dipole moment in unit cell = 0.0000 -0.0000 -4.8328 D Electric field for dipole correction = -0.000000 0.000000 0.001336 Ry/Bohr/e siesta: E_KS(eV) = -118089.8379 siesta: Atomic forces (eV/Ang): 1 -0.118134 0.089690 0.048152 2 0.005844 0.032838 -0.028245 3 0.030340 0.010814 -0.018958 4 0.006686 0.001569 0.051138 5 0.056650 0.060408 -0.006801 6 -0.021357 -0.008733 0.038465 7 -0.005874 -0.023648 -0.020371 8 0.023651 0.006564 0.029357 9 -0.061077 -0.016834 0.008901 10 -0.013217 0.029183 0.000836 11 -0.017126 -0.042546 0.022917 12 0.010470 0.057094 -0.014785 13 0.036138 -0.033128 0.009172 14 -0.035572 0.041874 0.088725 15 0.018999 0.012724 0.034209 16 0.020934 0.063436 0.066382 17 -0.000424 0.029517 0.019004 18 0.018274 -0.002979 -0.000123 19 0.013411 -0.034393 0.006847 20 0.011366 0.050644 0.123257 21 0.010926 -0.018486 0.012973 22 -0.037403 0.060529 0.083713 23 0.004147 0.016977 0.005996 24 -0.009824 0.009714 -0.016225 25 0.019675 0.014698 -0.038990 26 -0.003375 -0.004319 0.018499 27 -0.007427 0.019792 -0.046863 28 0.015762 0.047491 0.035970 29 -0.007775 0.048822 0.027997 30 -0.000246 0.004920 -0.017522 31 -0.012495 0.021956 -0.009603 32 -0.017419 -0.011607 -0.041898 33 0.001158 0.023844 -0.005831 34 0.002776 0.003052 -0.004549 35 0.023778 0.044221 0.001414 36 0.019346 0.027333 -0.010558 37 -0.005263 0.031365 -0.008530 38 -0.021443 -0.002600 -0.013497 39 0.019662 0.030329 0.012028 40 -0.002702 -0.014095 0.009979 41 -0.024272 0.001965 0.023493 42 0.015930 -0.013742 0.013097 43 0.007843 0.011659 0.056842 44 0.049375 -0.109593 0.015374 45 0.001184 -0.044383 0.033440 46 -0.019548 0.015557 -0.018168 47 -0.018328 -0.014938 0.004012 48 -0.053213 -0.042683 -0.027599 49 -0.007484 -0.053450 0.602832 50 -0.008059 -0.035874 0.334379 51 -0.031768 -0.053936 0.052772 52 0.006008 0.026181 0.873891 53 0.036752 -0.054641 0.086850 54 0.006327 0.023387 0.874552 55 -0.063465 0.130190 0.467729 56 0.132066 -0.021533 0.351061 57 0.061446 0.127084 0.622841 58 -0.150974 -0.039007 0.428640 59 0.009356 -0.054465 0.691163 60 0.007040 -0.004075 0.027823 61 0.026399 -0.062493 0.013242 62 0.019040 0.062919 -0.172868 63 -0.053032 -0.136405 -0.126762 64 -0.004438 0.070352 -0.033909 65 0.031976 -0.120359 -0.094215 66 -0.006272 0.087502 -0.012804 67 -0.000114 -0.098053 -0.199638 68 -0.005639 0.109255 -0.139727 69 0.017772 -0.082181 -0.279445 70 0.068121 0.069120 -0.146341 71 -0.013636 -0.037030 -0.295097 72 -0.060200 0.100938 -0.165468 73 -0.004315 0.033464 0.052467 74 -0.005245 -0.024043 0.049829 75 0.014406 0.035553 0.020004 76 0.010633 -0.012467 0.065133 77 -0.005631 0.032654 0.006466 78 -0.000362 -0.016785 0.050795 79 0.001701 0.012628 0.105227 80 0.002316 -0.015364 0.024338 81 -0.007213 0.012050 0.100521 82 -0.006884 -0.009118 0.038269 83 0.008061 0.006269 0.115186 84 0.006285 -0.014202 0.051804 85 0.014422 0.013595 0.047219 86 0.001189 0.061500 0.052969 87 -0.005406 0.012380 0.060061 88 -0.005890 0.068145 0.055606 89 -0.011126 0.010400 0.044345 90 0.001705 0.059594 0.052046 91 0.000641 -0.006774 -0.149282 92 0.005186 -0.026781 -0.118864 93 0.003698 -0.004686 -0.159090 94 0.003539 -0.039273 -0.130910 95 -0.005256 -0.009859 -0.158380 96 -0.009267 -0.023789 -0.117573 97 0.001033 0.030057 0.168254 98 0.001593 0.012494 0.167828 99 -0.003040 0.029755 0.171958 100 -0.000485 0.015008 0.169011 101 0.002514 0.028847 0.173152 102 0.000503 0.014699 0.170481 103 0.001427 -0.022177 0.036221 104 0.001549 -0.016231 0.024208 105 -0.000346 -0.021689 0.036349 106 0.001045 -0.016837 0.017531 107 -0.000688 -0.020679 0.036125 108 -0.001347 -0.016427 0.019646 109 -0.001947 -0.174237 -0.172264 110 -0.000655 -0.160277 -0.176140 111 0.001263 -0.173611 -0.171893 112 0.000141 -0.160049 -0.175322 113 -0.000395 -0.171032 -0.175736 114 -0.000404 -0.161343 -0.175514 115 -0.000076 0.064001 -0.208863 116 0.000913 0.072478 -0.203017 117 -0.000157 0.063819 -0.208412 118 -0.002232 0.070754 -0.204540 119 -0.000072 0.060221 -0.208942 120 -0.000548 0.072763 -0.201590 121 0.000365 0.068628 -0.341764 122 0.000100 0.064432 -0.339934 123 -0.000130 0.069043 -0.336206 124 0.000152 0.065940 -0.336283 125 -0.000329 0.068011 -0.349818 126 -0.000025 0.063090 -0.351397 127 0.000081 -0.029668 -0.204256 128 0.000010 -0.030279 -0.206869 129 0.000019 -0.030551 -0.209261 130 -0.000053 -0.030591 -0.208999 131 -0.000086 -0.028583 -0.195960 132 -0.000022 -0.028701 -0.195272 133 0.125195 -0.071819 0.014997 134 -0.085490 -0.076775 -0.037260 ---------------------------------------- Tot -0.005399 0.082872 0.083008 ---------------------------------------- Max 0.874552 Res 0.123752 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.125195 constrained Stress-tensor-Voigt (kbar): -19.07 -17.59 -8.17 -0.01 -0.50 0.03 (Free)E + p*V (eV/cell) -118040.3916 Target enthalpy (eV/cell) -118089.8379 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 2.026 0.466 0.037 0.189 0.247 0.208 0.116 0.070 0.110 0.141 0.113 0.060 0.118 0.151 134 2.088 0.517 0.035 0.213 0.246 0.204 0.115 0.072 0.115 0.146 0.104 0.069 0.112 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.767 1.795 -0.015 1.753 1.755 1.730 -0.095 -0.084 -0.097 0.006 0.004 0.003 0.005 0.006 2 6.791 1.841 -0.030 1.654 1.924 1.678 -0.077 -0.148 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.747 1.815 -0.018 1.731 1.734 1.726 -0.094 -0.080 -0.095 0.006 0.004 0.003 0.006 0.008 4 6.772 1.870 -0.038 1.700 1.828 1.667 -0.087 -0.130 -0.071 0.007 0.007 0.006 0.007 0.005 5 6.750 1.818 -0.020 1.733 1.736 1.726 -0.095 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 6 6.774 1.872 -0.039 1.702 1.827 1.668 -0.087 -0.129 -0.072 0.007 0.007 0.006 0.007 0.005 7 6.755 1.824 -0.023 1.756 1.746 1.707 -0.107 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.780 1.866 -0.038 1.651 1.844 1.716 -0.073 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.773 1.796 -0.016 1.761 1.755 1.731 -0.097 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 10 6.793 1.841 -0.030 1.655 1.924 1.680 -0.077 -0.148 -0.079 0.006 0.006 0.003 0.006 0.006 11 6.777 1.863 -0.036 1.692 1.857 1.663 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.782 1.824 -0.026 1.759 1.745 1.737 -0.110 -0.084 -0.093 0.009 0.008 0.004 0.004 0.007 25 6.809 1.858 -0.042 1.790 1.710 1.768 -0.108 -0.094 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.788 1.861 -0.040 1.735 1.759 1.740 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 27 6.808 1.858 -0.042 1.787 1.711 1.769 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.790 1.860 -0.040 1.735 1.760 1.743 -0.096 -0.108 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.820 1.858 -0.044 1.786 1.735 1.765 -0.111 -0.098 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.798 1.860 -0.041 1.747 1.749 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.783 1.861 -0.039 1.758 1.732 1.738 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.821 1.861 -0.045 1.767 1.734 1.785 -0.106 -0.098 -0.111 0.007 0.008 0.006 0.008 0.007 33 6.785 1.861 -0.040 1.757 1.735 1.737 -0.100 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.820 1.861 -0.045 1.768 1.734 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.818 1.862 -0.046 1.786 1.727 1.767 -0.110 -0.097 -0.105 0.007 0.007 0.006 0.007 0.007 36 6.781 1.858 -0.038 1.737 1.724 1.769 -0.096 -0.101 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.748 1.769 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.835 1.854 -0.043 1.780 1.756 1.773 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.835 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.826 1.855 -0.043 1.768 1.754 1.772 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.044 1.769 1.757 1.768 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.821 1.856 -0.043 1.767 1.757 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.763 1.756 1.762 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.834 1.855 -0.044 1.771 1.762 1.773 -0.107 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.746 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 1.766 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 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.210 14 11.204 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.232 0.242 15 11.141 0.316 0.260 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.212 16 11.204 0.353 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.233 0.243 17 11.175 0.306 0.303 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.208 18 11.190 0.368 0.227 1.970 1.985 1.974 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.234 0.254 19 11.198 0.394 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.211 20 11.173 0.303 0.313 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.200 0.231 0.230 21 11.195 0.391 0.209 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.213 22 11.176 0.298 0.317 1.976 1.977 1.966 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.202 0.232 0.232 23 11.172 0.332 0.293 1.982 1.963 1.965 1.980 1.970 0.006 0.008 0.009 0.007 0.004 0.225 0.230 0.196 24 11.215 0.379 0.231 1.971 1.983 1.976 1.978 1.973 0.006 0.004 0.008 0.006 0.006 0.202 0.236 0.256 37 11.198 0.389 0.206 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.227 38 11.209 0.365 0.226 1.977 1.980 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.235 0.237 39 11.169 0.337 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 41 11.169 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.232 0.433 0.187 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.235 43 11.193 0.377 0.215 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.228 0.235 44 11.215 0.370 0.226 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.232 45 11.218 0.388 0.215 1.979 1.979 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.228 0.232 0.240 46 11.175 0.335 0.238 1.977 1.979 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.228 47 11.198 0.386 0.210 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.236 48 11.218 0.374 0.224 1.977 1.978 1.975 1.980 1.977 0.005 0.006 0.006 0.004 0.005 0.239 0.236 0.232 61 11.159 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.176 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.316 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.158 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.232 67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.175 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 72 11.178 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 362 MB siesta: ============================== Begin CG move = 51 ============================== outcoor: Atomic coordinates (fractional): 0.46400136 0.42520850 0.37951603 2 1 O 0.49032718 0.91081267 0.37997350 2 2 O 0.97219900 0.18131416 0.38216463 2 3 O 0.98436897 0.65947150 0.38206535 2 4 O 0.66672552 0.17920249 0.38246786 2 5 O 0.65109645 0.65991993 0.38219837 2 6 O 0.81740106 0.39562479 0.38438545 2 7 O 0.81914110 0.92072384 0.38184036 2 8 O 0.17358339 0.42648242 0.37989068 2 9 O 0.14717490 0.91128439 0.38005491 2 10 O 0.31826753 0.16216318 0.38276817 2 11 O 0.31819693 0.65131403 0.37935268 2 12 O 0.62971011 0.34784449 0.36478502 3 13 Zn 0.65959062 0.82901731 0.37071638 3 14 Zn 1.00533282 0.35516982 0.36511209 3 15 Zn 0.97924626 0.82904001 0.37060951 3 16 Zn 0.31759843 0.30104913 0.36138213 3 17 Zn 0.31828362 0.83957055 0.36996193 3 18 Zn 0.48436849 0.07722114 0.37161307 3 19 Zn 0.50552352 0.61530196 0.35910569 3 20 Zn 0.15111281 0.07772383 0.37165420 3 21 Zn 0.13093275 0.61508760 0.35922154 3 22 Zn 0.81757508 0.05973400 0.36056500 3 23 Zn 0.81742375 0.58669715 0.36977438 3 24 Zn 0.64870189 0.33065207 0.32438078 2 25 O 0.65312323 0.82975960 0.32505049 2 26 O 0.98639246 0.33191118 0.32477118 2 27 O 0.98261000 0.82968344 0.32512490 2 28 O 0.31763746 0.32691150 0.32149052 2 29 O 0.31770738 0.82832073 0.32581679 2 30 O 0.48544098 0.08244458 0.32616064 2 31 O 0.48607381 0.58379792 0.31989671 2 32 O 0.15069373 0.08198394 0.32624595 2 33 O 0.15003869 0.58315167 0.31997442 2 34 O 0.81727576 0.08611649 0.32078130 2 35 O 0.81699716 0.57686490 0.32563820 2 36 O 0.81763067 0.41298807 0.30933788 3 37 Zn 0.81788127 0.91167275 0.30931804 3 38 Zn 0.15105320 0.41276173 0.30831854 3 39 Zn 0.15055846 0.91271797 0.31129993 3 40 Zn 0.48425361 0.41316393 0.30842544 3 41 Zn 0.48491609 0.91282782 0.31136829 3 42 Zn 0.64192801 0.16271413 0.30778942 3 43 Zn 0.66102607 0.67048816 0.30774423 3 44 Zn 0.31777465 0.15338848 0.30865247 3 45 Zn 0.31783028 0.67156051 0.30721324 3 46 Zn 0.99335055 0.16316834 0.30868964 3 47 Zn 0.97442402 0.66959183 0.30838179 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 0.31924810 0.50339782 0.38943015 1 133 Al 0.81957091 0.24376451 0.39387602 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 52 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.7728 D Electric field for dipole correction = -0.000000 0.000000 0.001319 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8399 -118089.8302 -118089.8302 0.0031 -4.1486 Dipole moment in unit cell = 0.0000 -0.0000 -4.9880 D Electric field for dipole correction = -0.000000 0.000000 0.001379 Ry/Bohr/e siesta: 2 -118089.8392 -118089.8379 -118089.8379 0.0023 -4.1248 Dipole moment in unit cell = 0.0000 -0.0000 -4.8678 D Electric field for dipole correction = -0.000000 0.000000 0.001345 Ry/Bohr/e siesta: 3 -118089.8392 -118089.8340 -118089.8340 0.0011 -4.1381 Dipole moment in unit cell = 0.0000 -0.0000 -4.8208 D Electric field for dipole correction = -0.000000 0.000000 0.001332 Ry/Bohr/e siesta: 4 -118089.8395 -118089.8380 -118089.8380 0.0003 -4.1445 Dipole moment in unit cell = 0.0000 -0.0000 -4.8162 D Electric field for dipole correction = -0.000000 0.000000 0.001331 Ry/Bohr/e siesta: E_KS(eV) = -118089.8382 siesta: Atomic forces (eV/Ang): 1 -0.052134 0.054203 0.036860 2 0.017021 0.023571 -0.027868 3 0.034528 -0.009365 -0.009547 4 0.003309 0.004432 0.043978 5 0.012108 0.034718 -0.018257 6 -0.006275 -0.002082 0.044141 7 -0.006636 -0.030994 -0.011090 8 0.020994 0.017362 0.035967 9 -0.034368 -0.002021 0.022365 10 -0.001739 0.023541 0.002737 11 -0.008454 -0.034124 0.010048 12 0.006610 0.039631 -0.003134 13 0.002534 -0.021535 0.001038 14 -0.016603 0.022054 0.072620 15 0.000535 0.027667 0.011510 16 0.017735 0.026902 0.052516 17 -0.002555 0.004919 0.021350 18 0.011739 0.004203 -0.007689 19 0.004290 -0.021423 0.002553 20 0.011501 0.030305 0.073606 21 0.006119 -0.007974 0.001916 22 -0.033565 0.041334 0.051408 23 0.008179 0.018788 0.003627 24 -0.003361 0.009161 -0.028791 25 0.014231 0.014913 -0.031748 26 0.000897 0.017784 0.024873 27 -0.006052 0.018874 -0.031572 28 0.006490 0.051742 0.033508 29 -0.002489 0.024070 0.026788 30 0.000631 0.000191 -0.015045 31 0.000656 0.018676 -0.005756 32 0.003370 0.003813 -0.017158 33 -0.005631 0.018561 0.003049 34 -0.015033 0.014796 0.015476 35 0.016249 0.039295 -0.000246 36 0.011118 0.033226 -0.009632 37 -0.003790 0.035307 -0.006523 38 -0.012296 0.005642 -0.006310 39 0.001068 0.036098 0.009948 40 0.005958 0.010981 0.015222 41 -0.005054 0.017319 0.026815 42 0.003617 0.003119 0.018064 43 0.016135 0.009440 0.051401 44 0.033095 -0.065870 0.018900 45 0.004233 -0.014421 0.030959 46 -0.010178 0.010215 0.016835 47 -0.020372 -0.006225 0.012458 48 -0.032385 0.020599 -0.030009 49 -0.008333 -0.053734 0.601082 50 -0.008736 -0.036177 0.333789 51 -0.030465 -0.054051 0.054827 52 0.006401 0.024769 0.871560 53 0.036182 -0.055324 0.080121 54 0.006282 0.021731 0.873744 55 -0.064525 0.129661 0.475025 56 0.132261 -0.024049 0.353346 57 0.061283 0.126328 0.619264 58 -0.151074 -0.043093 0.435193 59 0.009776 -0.055351 0.691889 60 0.006929 -0.003411 0.011480 61 0.025608 -0.062127 0.013910 62 0.019988 0.063706 -0.174549 63 -0.052186 -0.135281 -0.126694 64 -0.002654 0.069360 -0.034834 65 0.031871 -0.120252 -0.094541 66 -0.009006 0.085398 -0.013798 67 -0.001592 -0.098084 -0.200664 68 -0.006373 0.111518 -0.142237 69 0.019439 -0.081744 -0.278766 70 0.067768 0.067672 -0.143967 71 -0.013870 -0.038237 -0.295147 72 -0.059123 0.100350 -0.164917 73 -0.004328 0.033409 0.052239 74 -0.005465 -0.024196 0.049608 75 0.014304 0.035256 0.020047 76 0.010304 -0.012297 0.065730 77 -0.005516 0.032529 0.006476 78 0.000150 -0.016498 0.050687 79 0.001885 0.012539 0.105039 80 0.002456 -0.015563 0.024830 81 -0.007339 0.012067 0.100490 82 -0.006844 -0.009235 0.038266 83 0.008033 0.006484 0.115324 84 0.006086 -0.014379 0.052100 85 0.014320 0.013626 0.047350 86 0.001110 0.061508 0.053218 87 -0.005413 0.012454 0.060138 88 -0.006088 0.067999 0.055263 89 -0.011012 0.010369 0.044537 90 0.001979 0.059585 0.052038 91 0.000593 -0.006824 -0.149175 92 0.005004 -0.026669 -0.118940 93 0.003781 -0.004667 -0.159161 94 0.003645 -0.039139 -0.130959 95 -0.005298 -0.010083 -0.158491 96 -0.009186 -0.023617 -0.117784 97 0.001031 0.030065 0.168212 98 0.001647 0.012577 0.167891 99 -0.003001 0.029763 0.171879 100 -0.000449 0.015063 0.168955 101 0.002479 0.028886 0.173085 102 0.000407 0.014748 0.170527 103 0.001422 -0.022210 0.036154 104 0.001527 -0.016332 0.024185 105 -0.000357 -0.021694 0.036386 106 0.001038 -0.016937 0.017581 107 -0.000678 -0.020707 0.036082 108 -0.001307 -0.016522 0.019690 109 -0.001937 -0.174135 -0.172301 110 -0.000643 -0.160245 -0.176236 111 0.001246 -0.173519 -0.171938 112 0.000099 -0.160028 -0.175373 113 -0.000383 -0.170950 -0.175751 114 -0.000375 -0.161321 -0.175543 115 -0.000084 0.063954 -0.208874 116 0.000901 0.072429 -0.203060 117 -0.000133 0.063766 -0.208441 118 -0.002200 0.070726 -0.204611 119 -0.000089 0.060172 -0.208976 120 -0.000561 0.072732 -0.201678 121 0.000363 0.068749 -0.341036 122 0.000099 0.064556 -0.339199 123 -0.000133 0.069168 -0.335493 124 0.000132 0.066065 -0.335555 125 -0.000316 0.068124 -0.349096 126 -0.000021 0.063214 -0.350666 127 0.000082 -0.029783 -0.205114 128 0.000010 -0.030397 -0.207723 129 0.000019 -0.030665 -0.210118 130 -0.000053 -0.030710 -0.209855 131 -0.000086 -0.028698 -0.196817 132 -0.000022 -0.028820 -0.196128 133 0.062148 -0.026409 -0.007163 134 -0.031452 -0.042411 -0.026138 ---------------------------------------- Tot 0.049363 0.237916 0.033889 ---------------------------------------- Max 0.873744 Res 0.122649 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.073606 constrained Stress-tensor-Voigt (kbar): -19.10 -17.59 -8.14 -0.02 -0.51 0.02 (Free)E + p*V (eV/cell) -118040.4046 Target enthalpy (eV/cell) -118089.8382 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 2.025 0.466 0.037 0.190 0.247 0.208 0.116 0.070 0.109 0.141 0.113 0.060 0.118 0.151 134 2.087 0.516 0.035 0.213 0.246 0.203 0.115 0.072 0.114 0.146 0.104 0.069 0.112 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.769 1.796 -0.015 1.753 1.754 1.732 -0.095 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 2 6.791 1.841 -0.030 1.654 1.924 1.679 -0.077 -0.148 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.747 1.815 -0.018 1.731 1.734 1.726 -0.094 -0.080 -0.095 0.006 0.004 0.003 0.006 0.008 4 6.772 1.870 -0.038 1.700 1.828 1.667 -0.087 -0.130 -0.071 0.007 0.007 0.006 0.007 0.005 5 6.751 1.818 -0.020 1.733 1.736 1.727 -0.095 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 6 6.774 1.872 -0.039 1.702 1.827 1.668 -0.087 -0.129 -0.072 0.007 0.007 0.006 0.007 0.005 7 6.755 1.824 -0.023 1.756 1.746 1.707 -0.107 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.781 1.866 -0.037 1.651 1.845 1.716 -0.073 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.773 1.796 -0.016 1.761 1.755 1.731 -0.097 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 10 6.793 1.841 -0.030 1.655 1.924 1.680 -0.077 -0.148 -0.079 0.006 0.006 0.003 0.006 0.006 11 6.777 1.863 -0.036 1.692 1.857 1.663 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.781 1.824 -0.026 1.758 1.745 1.737 -0.110 -0.084 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.809 1.858 -0.042 1.790 1.710 1.769 -0.108 -0.094 -0.105 0.007 0.007 0.006 0.007 0.006 26 6.788 1.861 -0.040 1.735 1.759 1.740 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 27 6.808 1.858 -0.042 1.787 1.711 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.790 1.860 -0.040 1.734 1.760 1.743 -0.096 -0.108 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.820 1.858 -0.044 1.786 1.734 1.765 -0.111 -0.098 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.797 1.860 -0.041 1.747 1.749 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.783 1.861 -0.039 1.758 1.732 1.738 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.820 1.861 -0.045 1.767 1.734 1.785 -0.106 -0.098 -0.111 0.007 0.008 0.006 0.008 0.007 33 6.785 1.861 -0.040 1.757 1.735 1.736 -0.100 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.820 1.861 -0.045 1.768 1.734 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.817 1.862 -0.046 1.786 1.727 1.767 -0.110 -0.097 -0.105 0.007 0.007 0.006 0.007 0.007 36 6.781 1.858 -0.038 1.738 1.724 1.768 -0.096 -0.101 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.748 1.769 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.835 1.854 -0.043 1.780 1.756 1.773 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.835 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.825 1.855 -0.043 1.768 1.754 1.772 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.044 1.769 1.757 1.768 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.821 1.856 -0.043 1.767 1.757 1.765 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.763 1.756 1.762 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.834 1.855 -0.044 1.772 1.762 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.766 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 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.006 0.007 0.008 0.008 0.007 0.213 0.230 0.210 14 11.204 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.232 0.242 15 11.141 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.212 16 11.204 0.353 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.232 0.233 0.243 17 11.175 0.306 0.303 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.208 18 11.190 0.368 0.227 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.234 0.254 19 11.198 0.394 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.211 20 11.173 0.304 0.313 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.200 0.232 0.230 21 11.195 0.391 0.209 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.213 22 11.176 0.299 0.316 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.202 0.232 0.232 23 11.173 0.332 0.293 1.982 1.963 1.965 1.980 1.969 0.006 0.008 0.009 0.007 0.004 0.225 0.231 0.196 24 11.214 0.380 0.231 1.971 1.983 1.975 1.978 1.973 0.006 0.004 0.008 0.006 0.006 0.202 0.236 0.256 37 11.197 0.388 0.207 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.227 38 11.209 0.366 0.226 1.977 1.980 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.235 0.237 39 11.168 0.336 0.234 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 41 11.168 0.337 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.232 0.433 0.187 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.235 43 11.194 0.378 0.214 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.228 0.235 44 11.215 0.370 0.226 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.232 45 11.218 0.388 0.215 1.979 1.979 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.228 0.232 0.240 46 11.174 0.334 0.238 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.228 47 11.198 0.386 0.210 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.235 48 11.218 0.374 0.224 1.977 1.978 1.975 1.979 1.977 0.005 0.006 0.006 0.004 0.005 0.239 0.236 0.232 61 11.159 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.176 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.316 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.159 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.232 67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 70 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 72 11.178 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 cgvc: Finished line minimization 20. Mean atomic displacement = 0.0051 * Maximum dynamic memory allocated = 363 MB siesta: ============================== Begin CG move = 52 ============================== outcoor: Atomic coordinates (fractional): 0.46377560 0.42555044 0.37955064 2 1 O 0.49076917 0.91088323 0.37989097 2 2 O 0.97263131 0.18114591 0.38217941 2 3 O 0.98441467 0.65939752 0.38209591 2 4 O 0.66676804 0.17940860 0.38242395 2 5 O 0.65118603 0.65984201 0.38227013 2 6 O 0.81741524 0.39543742 0.38438922 2 7 O 0.81947133 0.92107868 0.38196523 2 8 O 0.17337457 0.42654904 0.37991666 2 9 O 0.14722463 0.91139512 0.38004381 2 10 O 0.31828719 0.16190481 0.38273593 2 11 O 0.31823019 0.65166871 0.37929165 2 12 O 0.62961071 0.34767178 0.36477199 3 13 Zn 0.65986505 0.82906540 0.37088467 3 14 Zn 1.00525750 0.35549406 0.36510906 3 15 Zn 0.97930441 0.82908606 0.37072620 3 16 Zn 0.31758332 0.30100960 0.36140108 3 17 Zn 0.31845150 0.83970895 0.36993813 3 18 Zn 0.48443580 0.07706868 0.37160468 3 19 Zn 0.50574156 0.61545879 0.35918999 3 20 Zn 0.15112114 0.07768782 0.37164126 3 21 Zn 0.13063575 0.61529434 0.35925165 3 22 Zn 0.81766053 0.05989584 0.36055668 3 23 Zn 0.81743620 0.58672605 0.36967291 3 24 Zn 0.64884075 0.33080213 0.32432846 2 25 O 0.65315134 0.83028287 0.32514275 2 26 O 0.98630613 0.33211841 0.32474352 2 27 O 0.98266471 0.83037602 0.32521858 2 28 O 0.31765285 0.32703569 0.32151076 2 29 O 0.31772427 0.82833809 0.32579421 2 30 O 0.48558573 0.08272676 0.32615283 2 31 O 0.48640892 0.58406340 0.31987466 2 32 O 0.15059432 0.08222727 0.32627919 2 33 O 0.14962041 0.58346992 0.31997529 2 34 O 0.81737074 0.08641270 0.32076893 2 35 O 0.81703302 0.57739970 0.32557428 2 36 O 0.81760274 0.41337397 0.30933625 3 37 Zn 0.81783449 0.91179041 0.30931460 3 38 Zn 0.15092340 0.41309020 0.30832058 3 39 Zn 0.15070577 0.91297724 0.31134076 3 40 Zn 0.48436946 0.41341521 0.30848710 3 41 Zn 0.48485424 0.91304611 0.31141586 3 42 Zn 0.64215610 0.16280167 0.30784565 3 43 Zn 0.66120599 0.67046199 0.30776810 3 44 Zn 0.31782243 0.15343896 0.30870466 3 45 Zn 0.31781293 0.67159450 0.30729451 3 46 Zn 0.99313745 0.16318125 0.30872499 3 47 Zn 0.97420375 0.67036668 0.30830269 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 0.31966127 0.50340768 0.38933809 1 133 Al 0.81954000 0.24354836 0.39383854 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 53 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.8247 D Electric field for dipole correction = -0.000000 0.000000 0.001334 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8432 -118089.8331 -118089.8331 0.0221 -4.1487 Dipole moment in unit cell = 0.0000 -0.0000 -4.7094 D Electric field for dipole correction = -0.000000 0.000000 0.001302 Ry/Bohr/e siesta: 2 -118089.8454 -118089.8419 -118089.8419 0.0055 -4.1551 Dipole moment in unit cell = 0.0000 -0.0000 -4.7296 D Electric field for dipole correction = -0.000000 0.000000 0.001307 Ry/Bohr/e siesta: 3 -118089.8443 -118089.8409 -118089.8409 0.0041 -4.1539 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: 4 -118089.8427 -118089.8417 -118089.8417 0.0010 -4.1472 Dipole moment in unit cell = 0.0000 -0.0000 -4.7961 D Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e siesta: 5 -118089.8427 -118089.8418 -118089.8418 0.0009 -4.1475 Dipole moment in unit cell = 0.0000 -0.0000 -4.7863 D Electric field for dipole correction = -0.000000 0.000000 0.001323 Ry/Bohr/e siesta: 6 -118089.8426 -118089.8422 -118089.8422 0.0003 -4.1504 Dipole moment in unit cell = 0.0000 -0.0000 -4.7927 D Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e siesta: E_KS(eV) = -118089.8423 siesta: Atomic forces (eV/Ang): 1 0.127241 -0.048109 -0.020492 2 -0.032401 0.003397 -0.001980 3 -0.040502 0.038482 -0.002914 4 -0.061405 0.013490 0.066977 5 -0.033572 -0.006704 -0.021660 6 0.035168 0.000201 0.049783 7 -0.015483 -0.013162 -0.020802 8 -0.006477 0.021524 0.016561 9 0.046059 0.034272 0.031184 10 0.030985 -0.006418 0.009459 11 0.015203 0.001242 0.010277 12 0.007137 -0.036606 0.008269 13 -0.001480 0.023646 -0.009387 14 0.022101 0.009413 0.119471 15 0.004561 -0.031988 0.000076 16 0.016536 0.023020 0.083119 17 -0.020815 0.003498 0.010462 18 -0.009051 0.003722 0.004498 19 -0.005153 0.026223 -0.005695 20 -0.036036 0.012669 -0.039645 21 -0.010628 0.011486 0.002444 22 0.043822 -0.005261 -0.008613 23 0.011853 -0.040699 -0.004317 24 0.005787 0.026778 0.024990 25 0.008499 0.025907 0.013227 26 0.000419 -0.055176 0.009758 27 -0.008467 0.026627 -0.015919 28 0.004861 -0.003235 0.023904 29 -0.006744 0.034649 0.027568 30 0.001827 0.024255 0.008034 31 -0.010040 0.010505 0.012924 32 -0.012277 0.009094 0.050141 33 0.007830 0.017665 -0.001358 34 -0.006726 0.029471 0.023219 35 -0.000212 0.004154 0.027213 36 0.028259 0.000615 0.018831 37 0.011709 -0.002958 -0.015002 38 -0.013929 -0.002369 -0.003569 39 0.027659 -0.004323 0.012882 40 -0.015736 -0.014385 -0.011007 41 -0.034299 -0.027065 -0.017020 42 0.025690 -0.023729 -0.010058 43 -0.010771 0.012192 0.002108 44 -0.009125 0.027198 0.005000 45 -0.010620 -0.005146 0.006068 46 -0.013558 -0.009733 -0.047175 47 0.016008 0.014591 -0.010035 48 0.016163 -0.036342 -0.023784 49 -0.007264 -0.044881 0.602369 50 -0.006403 -0.037564 0.338224 51 -0.032519 -0.050245 0.057284 52 0.004015 0.024334 0.879504 53 0.037433 -0.054451 0.103643 54 0.007072 0.023279 0.881051 55 -0.062877 0.127436 0.489622 56 0.138583 -0.020977 0.363703 57 0.060740 0.125014 0.625511 58 -0.153871 -0.035959 0.424088 59 0.008750 -0.055940 0.705331 60 0.003919 -0.003870 0.041168 61 0.023901 -0.055958 0.013414 62 0.013687 0.060592 -0.180438 63 -0.050844 -0.132905 -0.121928 64 -0.006879 0.068597 -0.030471 65 0.032822 -0.117077 -0.091499 66 0.001492 0.084655 -0.013625 67 0.002082 -0.099271 -0.195556 68 -0.004012 0.108575 -0.137557 69 0.020326 -0.085852 -0.276253 70 0.071298 0.075333 -0.150139 71 -0.018521 -0.041828 -0.291325 72 -0.064793 0.100069 -0.163586 73 -0.003854 0.032153 0.051392 74 -0.004057 -0.023447 0.051542 75 0.014368 0.034957 0.017938 76 0.011029 -0.011824 0.064113 77 -0.006048 0.032022 0.005234 78 -0.001947 -0.015906 0.051881 79 0.001199 0.013058 0.103827 80 0.001879 -0.015591 0.023652 81 -0.007527 0.012887 0.100622 82 -0.007252 -0.010207 0.040329 83 0.008895 0.007208 0.113987 84 0.007102 -0.014608 0.052328 85 0.014515 0.013200 0.047859 86 0.001414 0.061279 0.051330 87 -0.005052 0.012304 0.061008 88 -0.005182 0.068396 0.056034 89 -0.011567 0.010296 0.045657 90 0.000780 0.059559 0.051983 91 0.001194 -0.007631 -0.149119 92 0.006129 -0.025873 -0.118801 93 0.003215 -0.005703 -0.159310 94 0.002992 -0.038237 -0.131322 95 -0.005338 -0.010240 -0.157600 96 -0.009661 -0.022850 -0.117166 97 0.000946 0.030040 0.167809 98 0.001440 0.012455 0.167840 99 -0.003058 0.029809 0.171800 100 -0.000498 0.015095 0.169438 101 0.002631 0.028843 0.172781 102 0.000735 0.014706 0.170644 103 0.001554 -0.021902 0.036298 104 0.001628 -0.016479 0.024348 105 -0.000332 -0.021525 0.036146 106 0.001114 -0.017079 0.017381 107 -0.000845 -0.020451 0.036166 108 -0.001540 -0.016647 0.019718 109 -0.001976 -0.174106 -0.172015 110 -0.000704 -0.160455 -0.176124 111 0.001389 -0.173431 -0.171711 112 0.000304 -0.160155 -0.175444 113 -0.000490 -0.170829 -0.175568 114 -0.000519 -0.161452 -0.175676 115 -0.000053 0.063864 -0.208867 116 0.000951 0.072612 -0.203167 117 -0.000284 0.063669 -0.208298 118 -0.002353 0.070852 -0.204552 119 0.000031 0.060060 -0.208802 120 -0.000459 0.072840 -0.201516 121 0.000358 0.068653 -0.341860 122 0.000106 0.064398 -0.339924 123 -0.000101 0.069080 -0.336264 124 0.000184 0.065908 -0.336234 125 -0.000369 0.068043 -0.349880 126 -0.000074 0.063050 -0.351377 127 0.000083 -0.029660 -0.204246 128 0.000012 -0.030293 -0.206848 129 0.000022 -0.030534 -0.209248 130 -0.000049 -0.030596 -0.208978 131 -0.000090 -0.028567 -0.195947 132 -0.000028 -0.028709 -0.195252 133 -0.152604 0.083292 0.030868 134 0.072228 -0.032282 -0.013977 ---------------------------------------- Tot 0.034522 -0.074998 0.067415 ---------------------------------------- Max 0.881051 Res 0.123902 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.152604 constrained Stress-tensor-Voigt (kbar): -19.22 -17.58 -8.01 0.00 -0.50 0.05 (Free)E + p*V (eV/cell) -118040.4131 Target enthalpy (eV/cell) -118089.8423 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 2.026 0.465 0.037 0.189 0.247 0.207 0.117 0.070 0.109 0.141 0.113 0.060 0.119 0.152 134 2.087 0.516 0.035 0.213 0.246 0.203 0.115 0.072 0.114 0.146 0.104 0.069 0.112 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.772 1.796 -0.016 1.754 1.754 1.736 -0.095 -0.084 -0.099 0.006 0.004 0.003 0.005 0.007 2 6.793 1.841 -0.030 1.654 1.925 1.679 -0.077 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.745 1.814 -0.018 1.731 1.734 1.723 -0.093 -0.080 -0.094 0.006 0.004 0.003 0.006 0.008 4 6.772 1.870 -0.038 1.700 1.828 1.667 -0.087 -0.129 -0.071 0.007 0.007 0.006 0.007 0.005 5 6.753 1.818 -0.020 1.734 1.737 1.728 -0.095 -0.081 -0.097 0.006 0.004 0.003 0.006 0.008 6 6.774 1.872 -0.039 1.702 1.826 1.668 -0.087 -0.129 -0.071 0.007 0.007 0.007 0.007 0.005 7 6.755 1.824 -0.023 1.757 1.746 1.706 -0.107 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.780 1.866 -0.038 1.651 1.845 1.716 -0.073 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.771 1.795 -0.016 1.760 1.756 1.728 -0.096 -0.084 -0.097 0.006 0.004 0.003 0.005 0.006 10 6.794 1.841 -0.030 1.656 1.925 1.680 -0.077 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 11 6.777 1.863 -0.036 1.692 1.858 1.663 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.780 1.824 -0.026 1.755 1.746 1.736 -0.109 -0.084 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.809 1.858 -0.042 1.790 1.710 1.769 -0.108 -0.094 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.787 1.861 -0.040 1.735 1.758 1.739 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 27 6.807 1.858 -0.042 1.786 1.711 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.789 1.860 -0.040 1.735 1.759 1.742 -0.096 -0.107 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.786 1.734 1.765 -0.111 -0.098 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.798 1.860 -0.041 1.747 1.750 1.757 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.784 1.861 -0.040 1.758 1.733 1.737 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.820 1.861 -0.045 1.766 1.735 1.784 -0.106 -0.099 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.785 1.861 -0.040 1.758 1.736 1.736 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.819 1.861 -0.045 1.767 1.734 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.818 1.862 -0.046 1.787 1.727 1.767 -0.111 -0.097 -0.105 0.007 0.007 0.006 0.008 0.007 36 6.782 1.858 -0.038 1.738 1.724 1.769 -0.096 -0.102 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 51 6.835 1.854 -0.043 1.780 1.756 1.773 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.825 1.855 -0.043 1.768 1.754 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.044 1.769 1.757 1.767 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.822 1.856 -0.043 1.767 1.757 1.765 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.763 1.756 1.762 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.833 1.855 -0.044 1.771 1.762 1.773 -0.107 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 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 79 6.819 1.855 -0.041 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 1.749 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 1.746 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 1.766 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 11.139 0.319 0.257 1.973 1.980 1.970 1.976 1.975 0.006 0.007 0.008 0.008 0.007 0.213 0.230 0.210 14 11.204 0.355 0.235 1.972 1.981 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.231 0.232 0.242 15 11.142 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.212 16 11.204 0.353 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.231 0.233 0.243 17 11.176 0.307 0.303 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.207 18 11.190 0.368 0.227 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.234 0.254 19 11.198 0.393 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.211 20 11.173 0.304 0.313 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.200 0.232 0.230 21 11.194 0.389 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.236 0.230 0.213 22 11.176 0.299 0.317 1.976 1.977 1.966 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.202 0.232 0.232 23 11.173 0.332 0.294 1.982 1.963 1.965 1.980 1.970 0.006 0.008 0.009 0.007 0.004 0.225 0.230 0.196 24 11.215 0.380 0.231 1.971 1.983 1.976 1.978 1.974 0.005 0.004 0.008 0.006 0.006 0.202 0.236 0.256 37 11.197 0.388 0.207 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.227 38 11.209 0.366 0.226 1.977 1.980 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.236 0.237 39 11.169 0.337 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 41 11.169 0.338 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.232 0.433 0.187 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.235 43 11.192 0.376 0.215 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.223 0.228 0.235 44 11.216 0.370 0.226 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.232 45 11.218 0.389 0.215 1.979 1.979 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.228 0.232 0.240 46 11.174 0.335 0.237 1.977 1.979 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.228 47 11.197 0.385 0.210 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.218 0.374 0.224 1.977 1.978 1.975 1.979 1.977 0.005 0.006 0.006 0.004 0.005 0.239 0.236 0.232 61 11.159 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.227 0.230 62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.158 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.232 67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 72 11.178 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 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 0.232 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 364 MB siesta: ============================== Begin CG move = 53 ============================== outcoor: Atomic coordinates (fractional): 0.46381110 0.42549667 0.37954520 2 1 O 0.49069967 0.91087213 0.37990395 2 2 O 0.97256333 0.18117237 0.38217708 2 3 O 0.98440749 0.65940916 0.38209111 2 4 O 0.66676136 0.17937619 0.38243085 2 5 O 0.65117194 0.65985427 0.38225885 2 6 O 0.81741301 0.39546689 0.38438863 2 7 O 0.81941940 0.92102288 0.38194560 2 8 O 0.17340741 0.42653856 0.37991257 2 9 O 0.14721681 0.91137770 0.38004556 2 10 O 0.31828410 0.16194544 0.38274100 2 11 O 0.31822496 0.65161293 0.37930125 2 12 O 0.62962634 0.34769894 0.36477404 3 13 Zn 0.65982189 0.82905784 0.37085821 3 14 Zn 1.00526934 0.35544307 0.36510954 3 15 Zn 0.97929527 0.82907882 0.37070785 3 16 Zn 0.31758570 0.30101582 0.36139810 3 17 Zn 0.31842510 0.83968718 0.36994187 3 18 Zn 0.48442521 0.07709265 0.37160600 3 19 Zn 0.50570727 0.61543413 0.35917674 3 20 Zn 0.15111983 0.07769349 0.37164329 3 21 Zn 0.13068245 0.61526183 0.35924692 3 22 Zn 0.81764710 0.05987039 0.36055799 3 23 Zn 0.81743425 0.58672151 0.36968887 3 24 Zn 0.64881892 0.33077853 0.32433669 2 25 O 0.65314692 0.83020059 0.32512825 2 26 O 0.98631971 0.33208582 0.32474787 2 27 O 0.98265611 0.83026711 0.32520385 2 28 O 0.31765043 0.32701616 0.32150757 2 29 O 0.31772162 0.82833536 0.32579776 2 30 O 0.48556297 0.08268238 0.32615406 2 31 O 0.48635622 0.58402165 0.31987813 2 32 O 0.15060995 0.08218901 0.32627396 2 33 O 0.14968619 0.58341987 0.31997515 2 34 O 0.81735580 0.08636612 0.32077087 2 35 O 0.81702738 0.57731561 0.32558433 2 36 O 0.81760713 0.41331329 0.30933651 3 37 Zn 0.81784185 0.91177190 0.30931514 3 38 Zn 0.15094381 0.41303855 0.30832026 3 39 Zn 0.15068261 0.91293647 0.31133434 3 40 Zn 0.48435124 0.41337570 0.30847740 3 41 Zn 0.48486396 0.91301178 0.31140838 3 42 Zn 0.64212023 0.16278791 0.30783681 3 43 Zn 0.66117770 0.67046611 0.30776434 3 44 Zn 0.31781491 0.15343102 0.30869645 3 45 Zn 0.31781566 0.67158915 0.30728173 3 46 Zn 0.99317096 0.16317922 0.30871944 3 47 Zn 0.97423838 0.67024484 0.30831513 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 0.31959630 0.50340613 0.38935257 1 133 Al 0.81954486 0.24358235 0.39384443 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 54 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Dipole moment in unit cell = 0.0000 -0.0000 -4.7907 D Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8427 -118089.8435 -118089.8435 0.0012 -4.1491 Dipole moment in unit cell = 0.0000 -0.0000 -4.8101 D Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e siesta: 2 -118089.8425 -118089.8424 -118089.8424 0.0011 -4.1473 Dipole moment in unit cell = 0.0000 -0.0000 -4.8009 D Electric field for dipole correction = -0.000000 0.000000 0.001327 Ry/Bohr/e siesta: 3 -118089.8425 -118089.8428 -118089.8428 0.0004 -4.1482 Dipole moment in unit cell = 0.0000 -0.0000 -4.7949 D Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e siesta: E_KS(eV) = -118089.8426 siesta: Atomic forces (eV/Ang): 1 0.098091 -0.031347 -0.011742 2 -0.025561 0.006336 -0.005100 3 -0.028440 0.032053 -0.003703 4 -0.051918 0.012907 0.063714 5 -0.026139 -0.000645 -0.020975 6 0.029741 0.000911 0.049057 7 -0.013150 -0.016118 -0.019797 8 -0.002734 0.020605 0.019276 9 0.033326 0.029743 0.029940 10 0.026730 -0.001697 0.008675 11 0.011518 -0.004099 0.010299 12 0.005869 -0.025384 0.007020 13 -0.000947 0.016406 -0.005830 14 0.013561 0.010340 0.112273 15 0.002989 -0.023406 0.002113 16 0.017249 0.023489 0.077171 17 -0.018259 0.005519 0.010990 18 -0.005880 0.002875 0.001782 19 0.000394 0.017149 -0.005905 20 -0.026347 0.014348 -0.022004 21 -0.006418 0.007593 0.001166 22 0.033165 0.000689 -0.002010 23 0.011136 -0.032349 -0.003452 24 0.004983 0.023757 0.016124 25 0.009164 0.024286 0.007072 26 0.001057 -0.045028 0.012163 27 -0.008510 0.025151 -0.017892 28 0.005337 0.004308 0.025515 29 -0.006045 0.032872 0.027860 30 0.001265 0.021614 0.005469 31 -0.008499 0.011896 0.010643 32 -0.010100 0.008364 0.041468 33 0.006103 0.017634 -0.000219 34 -0.007683 0.027552 0.023138 35 0.001952 0.009051 0.023783 36 0.026104 0.005343 0.015268 37 0.009293 0.002815 -0.013812 38 -0.013540 -0.001430 -0.004109 39 0.020425 0.004155 0.010867 40 -0.013854 -0.012187 -0.007553 41 -0.029960 -0.013971 -0.005241 42 0.023083 -0.020949 -0.006693 43 -0.008865 0.011497 0.009315 44 -0.003866 0.013709 0.005923 45 -0.007300 -0.006132 0.008153 46 -0.013030 -0.006447 -0.038352 47 0.009277 0.010764 -0.008669 48 0.004846 -0.027819 -0.023030 49 -0.007425 -0.046261 0.602261 50 -0.006784 -0.037272 0.338126 51 -0.032406 -0.050833 0.056919 52 0.004333 0.024517 0.879053 53 0.037507 -0.054806 0.100317 54 0.007007 0.023332 0.880529 55 -0.063028 0.127678 0.488187 56 0.137819 -0.021330 0.362439 57 0.060720 0.125258 0.625152 58 -0.153337 -0.036702 0.425796 59 0.008925 -0.055968 0.703946 60 0.004150 -0.003958 0.037007 61 0.024164 -0.057081 0.013262 62 0.014651 0.061194 -0.179657 63 -0.051103 -0.133338 -0.122892 64 -0.006236 0.068791 -0.031161 65 0.032723 -0.117625 -0.092212 66 -0.000134 0.084751 -0.013687 67 0.001490 -0.099057 -0.196435 68 -0.004353 0.109050 -0.138406 69 0.020369 -0.085232 -0.276622 70 0.070759 0.074159 -0.149486 71 -0.017962 -0.041301 -0.291950 72 -0.063942 0.100079 -0.164046 73 -0.003938 0.032455 0.051711 74 -0.004268 -0.023729 0.051432 75 0.014350 0.035056 0.018437 76 0.010969 -0.011970 0.064544 77 -0.005975 0.032163 0.005563 78 -0.001662 -0.016095 0.051889 79 0.001319 0.012952 0.104229 80 0.001975 -0.015628 0.023986 81 -0.007525 0.012820 0.100936 82 -0.007135 -0.010060 0.040078 83 0.008767 0.007167 0.114496 84 0.006876 -0.014536 0.052369 85 0.014478 0.013204 0.047763 86 0.001332 0.061340 0.051590 87 -0.005104 0.012282 0.060884 88 -0.005308 0.068353 0.055911 89 -0.011478 0.010263 0.045490 90 0.000979 0.059566 0.051993 91 0.001115 -0.007496 -0.149279 92 0.005970 -0.025987 -0.118921 93 0.003291 -0.005514 -0.159457 94 0.003094 -0.038357 -0.131359 95 -0.005329 -0.010188 -0.157878 96 -0.009600 -0.022948 -0.117357 97 0.000944 0.030100 0.167913 98 0.001471 0.012503 0.167891 99 -0.003049 0.029837 0.171830 100 -0.000462 0.015103 0.169399 101 0.002610 0.028885 0.172845 102 0.000655 0.014727 0.170657 103 0.001541 -0.021994 0.036295 104 0.001615 -0.016495 0.024340 105 -0.000342 -0.021604 0.036205 106 0.001104 -0.017106 0.017420 107 -0.000825 -0.020536 0.036186 108 -0.001491 -0.016689 0.019734 109 -0.001968 -0.174082 -0.172156 110 -0.000695 -0.160387 -0.176232 111 0.001367 -0.173414 -0.171842 112 0.000275 -0.160091 -0.175524 113 -0.000481 -0.170813 -0.175681 114 -0.000500 -0.161389 -0.175736 115 -0.000062 0.063855 -0.208938 116 0.000940 0.072576 -0.203224 117 -0.000267 0.063660 -0.208391 118 -0.002329 0.070824 -0.204636 119 0.000019 0.060054 -0.208904 120 -0.000469 0.072811 -0.201610 121 0.000355 0.068792 -0.340952 122 0.000115 0.064562 -0.339048 123 -0.000105 0.069214 -0.335363 124 0.000180 0.066054 -0.335368 125 -0.000361 0.068187 -0.348984 126 -0.000066 0.063206 -0.350501 127 0.000083 -0.029806 -0.205303 128 0.000012 -0.030438 -0.207902 129 0.000022 -0.030679 -0.210304 130 -0.000049 -0.030741 -0.210033 131 -0.000090 -0.028713 -0.197005 132 -0.000028 -0.028854 -0.196306 133 -0.116560 0.063500 0.022727 134 0.053713 -0.033768 -0.017059 ---------------------------------------- Tot 0.031538 -0.029269 0.062079 ---------------------------------------- Max 0.880529 Res 0.123399 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.116560 constrained Stress-tensor-Voigt (kbar): -19.21 -17.58 -8.03 0.00 -0.50 0.04 (Free)E + p*V (eV/cell) -118040.4078 Target enthalpy (eV/cell) -118089.8426 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 2.026 0.465 0.037 0.189 0.247 0.207 0.116 0.070 0.109 0.141 0.113 0.060 0.118 0.152 134 2.087 0.516 0.035 0.213 0.246 0.203 0.115 0.072 0.114 0.146 0.104 0.069 0.112 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.771 1.796 -0.016 1.754 1.754 1.735 -0.095 -0.084 -0.099 0.006 0.004 0.003 0.005 0.006 2 6.792 1.841 -0.030 1.654 1.925 1.679 -0.077 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.745 1.814 -0.018 1.731 1.734 1.724 -0.093 -0.080 -0.094 0.006 0.004 0.003 0.006 0.008 4 6.772 1.870 -0.038 1.700 1.828 1.667 -0.087 -0.129 -0.071 0.007 0.007 0.006 0.007 0.005 5 6.753 1.818 -0.020 1.734 1.737 1.728 -0.095 -0.081 -0.097 0.006 0.004 0.003 0.006 0.008 6 6.774 1.872 -0.039 1.702 1.826 1.668 -0.087 -0.129 -0.071 0.007 0.007 0.007 0.007 0.005 7 6.755 1.824 -0.023 1.756 1.746 1.706 -0.107 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.780 1.866 -0.037 1.651 1.845 1.716 -0.073 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.771 1.796 -0.016 1.760 1.755 1.728 -0.096 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 10 6.794 1.841 -0.030 1.655 1.925 1.680 -0.077 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 11 6.777 1.863 -0.036 1.692 1.857 1.663 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.780 1.824 -0.026 1.756 1.746 1.736 -0.109 -0.084 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.809 1.858 -0.042 1.790 1.710 1.769 -0.108 -0.094 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.787 1.861 -0.040 1.735 1.758 1.739 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 27 6.807 1.858 -0.042 1.786 1.711 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.789 1.860 -0.040 1.735 1.760 1.742 -0.096 -0.107 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.786 1.734 1.765 -0.111 -0.098 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.798 1.860 -0.041 1.747 1.750 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.783 1.861 -0.040 1.758 1.733 1.737 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.820 1.861 -0.045 1.766 1.734 1.784 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.785 1.861 -0.040 1.758 1.736 1.736 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.819 1.861 -0.045 1.767 1.734 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.818 1.862 -0.046 1.787 1.727 1.767 -0.111 -0.097 -0.105 0.007 0.007 0.006 0.008 0.007 36 6.782 1.858 -0.038 1.738 1.724 1.769 -0.096 -0.102 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.835 1.854 -0.043 1.780 1.756 1.773 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.807 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.825 1.855 -0.043 1.768 1.754 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.044 1.769 1.757 1.767 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.822 1.856 -0.043 1.767 1.757 1.765 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.763 1.756 1.762 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.833 1.855 -0.044 1.771 1.762 1.773 -0.107 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 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 79 6.819 1.855 -0.041 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 1.749 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 1.746 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 1.766 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 11.139 0.319 0.257 1.973 1.980 1.970 1.976 1.975 0.006 0.007 0.008 0.008 0.007 0.213 0.230 0.210 14 11.204 0.355 0.235 1.972 1.981 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.231 0.232 0.242 15 11.142 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.212 16 11.204 0.353 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.231 0.233 0.243 17 11.176 0.307 0.303 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.207 18 11.190 0.368 0.227 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.234 0.254 19 11.198 0.393 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.211 20 11.173 0.304 0.313 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.200 0.232 0.230 21 11.194 0.390 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.236 0.230 0.213 22 11.176 0.299 0.317 1.976 1.977 1.966 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.202 0.232 0.232 23 11.173 0.332 0.294 1.982 1.963 1.965 1.980 1.970 0.006 0.008 0.009 0.007 0.004 0.225 0.230 0.196 24 11.215 0.380 0.231 1.971 1.983 1.976 1.978 1.973 0.005 0.004 0.008 0.006 0.006 0.202 0.236 0.256 37 11.197 0.388 0.207 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.227 38 11.209 0.366 0.226 1.977 1.980 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.236 0.237 39 11.169 0.337 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 41 11.169 0.338 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.232 0.433 0.187 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.235 43 11.193 0.377 0.215 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.223 0.228 0.235 44 11.216 0.370 0.226 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.232 45 11.218 0.388 0.215 1.979 1.979 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.228 0.232 0.240 46 11.174 0.335 0.237 1.977 1.979 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.228 47 11.197 0.385 0.210 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.235 48 11.218 0.374 0.224 1.977 1.978 1.975 1.979 1.977 0.005 0.006 0.006 0.004 0.005 0.239 0.236 0.232 61 11.159 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.158 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.232 67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 72 11.178 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 cgvc: Finished line minimization 21. Mean atomic displacement = 0.0043 * Maximum dynamic memory allocated = 364 MB siesta: ============================== Begin CG move = 54 ============================== outcoor: Atomic coordinates (fractional): 0.46414777 0.42559529 0.37955706 2 1 O 0.49087490 0.91094805 0.37984214 2 2 O 0.97271749 0.18119602 0.38218348 2 3 O 0.98417865 0.65941441 0.38217655 2 4 O 0.66665954 0.17951485 0.38237949 2 5 O 0.65138248 0.65980474 0.38235774 2 6 O 0.81735683 0.39526834 0.38437119 2 7 O 0.81963234 0.92135585 0.38205080 2 8 O 0.17343112 0.42671338 0.37996070 2 9 O 0.14738491 0.91144633 0.38004672 2 10 O 0.31835533 0.16175032 0.38272930 2 11 O 0.31827721 0.65174617 0.37926647 2 12 O 0.62955338 0.34765162 0.36475920 3 13 Zn 0.66007820 0.82913572 0.37108732 3 14 Zn 1.00523262 0.35556401 0.36510960 3 15 Zn 0.97942163 0.82921238 0.37086602 3 16 Zn 0.31748381 0.30101264 0.36142223 3 17 Zn 0.31851085 0.83979465 0.36992734 3 18 Zn 0.48447338 0.07706245 0.37159426 3 19 Zn 0.50572486 0.61560404 0.35921233 3 20 Zn 0.15109338 0.07770173 0.37163559 3 21 Zn 0.13064484 0.61540670 0.35926555 3 22 Zn 0.81776155 0.05984106 0.36054879 3 23 Zn 0.81746777 0.58684446 0.36963554 3 24 Zn 0.64896015 0.33098694 0.32430794 2 25 O 0.65317151 0.83036427 0.32520388 2 26 O 0.98621781 0.33233721 0.32471079 2 27 O 0.98272040 0.83076113 0.32529396 2 28 O 0.31763069 0.32724408 0.32154965 2 29 O 0.31773955 0.82844109 0.32578780 2 30 O 0.48561972 0.08292768 0.32615947 2 31 O 0.48653559 0.58424016 0.31990496 2 32 O 0.15057232 0.08243254 0.32629656 2 33 O 0.14936061 0.58375787 0.31999916 2 34 O 0.81743077 0.08660870 0.32078645 2 35 O 0.81718282 0.57770583 0.32555591 2 36 O 0.81763453 0.41359036 0.30932142 3 37 Zn 0.81774189 0.91184644 0.30930862 3 38 Zn 0.15095709 0.41328201 0.30833266 3 39 Zn 0.15071428 0.91306151 0.31135472 3 40 Zn 0.48428060 0.41348752 0.30851442 3 41 Zn 0.48493720 0.91307067 0.31143426 3 42 Zn 0.64223234 0.16289789 0.30788482 3 43 Zn 0.66128180 0.67050765 0.30778672 3 44 Zn 0.31781112 0.15343905 0.30874052 3 45 Zn 0.31773844 0.67158450 0.30729870 3 46 Zn 0.99307120 0.16323481 0.30873492 3 47 Zn 0.97411150 0.67065588 0.30823754 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 0.31929568 0.50368850 0.38931238 1 133 Al 0.81979285 0.24328745 0.39380144 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 55 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.8207 D Electric field for dipole correction = -0.000000 0.000000 0.001332 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8463 -118089.8235 -118089.8235 0.0283 -4.1502 Dipole moment in unit cell = 0.0000 -0.0000 -4.6963 D Electric field for dipole correction = -0.000000 0.000000 0.001298 Ry/Bohr/e siesta: 2 -118089.8480 -118089.8461 -118089.8461 0.0032 -4.1578 Dipole moment in unit cell = 0.0000 -0.0000 -4.7216 D Electric field for dipole correction = -0.000000 0.000000 0.001305 Ry/Bohr/e siesta: 3 -118089.8472 -118089.8424 -118089.8424 0.0049 -4.1562 Dipole moment in unit cell = 0.0000 -0.0000 -4.8123 D Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e siesta: 4 -118089.8460 -118089.8450 -118089.8450 0.0008 -4.1485 Dipole moment in unit cell = 0.0000 -0.0000 -4.8077 D Electric field for dipole correction = -0.000000 0.000000 0.001329 Ry/Bohr/e siesta: 5 -118089.8460 -118089.8451 -118089.8451 0.0007 -4.1492 Dipole moment in unit cell = 0.0000 -0.0000 -4.7881 D Electric field for dipole correction = -0.000000 0.000000 0.001323 Ry/Bohr/e siesta: 6 -118089.8461 -118089.8458 -118089.8458 0.0004 -4.1525 Dipole moment in unit cell = 0.0000 -0.0000 -4.7940 D Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e siesta: E_KS(eV) = -118089.8458 siesta: Atomic forces (eV/Ang): 1 -0.036625 0.031734 0.014525 2 -0.044907 -0.005496 0.012305 3 0.015459 0.009115 -0.022007 4 0.003818 0.010488 0.034116 5 -0.006276 -0.020326 -0.008404 6 -0.007306 -0.000636 0.015871 7 -0.001808 -0.010994 -0.019132 8 -0.004279 0.016383 0.026909 9 -0.018657 -0.004292 0.003902 10 0.034786 -0.003657 0.019978 11 0.002147 0.024882 0.007333 12 -0.002973 0.004369 0.003792 13 0.030144 0.023198 -0.003797 14 0.018406 -0.017661 0.154038 15 0.008103 -0.028625 -0.007235 16 0.015297 -0.015049 0.122488 17 0.006948 0.004855 0.025710 18 -0.002233 -0.003341 0.000948 19 0.003932 0.042678 -0.008085 20 0.017433 -0.003383 -0.021642 21 -0.005217 0.016217 0.001837 22 -0.016704 0.010901 0.011864 23 -0.005244 -0.040035 -0.021158 24 -0.005442 0.006775 0.033857 25 0.001360 0.024421 0.011821 26 0.005527 -0.059205 0.008477 27 0.007139 0.024429 0.002665 28 -0.006766 -0.038419 0.012191 29 -0.014757 0.020922 0.018739 30 0.001662 0.016654 0.007465 31 -0.013382 -0.001846 0.012427 32 -0.029480 0.003209 0.036023 33 0.007410 0.009704 -0.001486 34 0.008170 0.020397 0.008450 35 -0.006802 -0.016205 0.027155 36 0.026013 -0.021120 0.021949 37 0.002609 -0.017932 -0.010720 38 -0.001040 -0.011414 0.013003 39 0.024533 -0.025255 0.012536 40 -0.018394 -0.014416 -0.014702 41 -0.015971 -0.022829 -0.015386 42 0.025440 -0.022695 -0.012884 43 -0.019257 0.014575 -0.013357 44 -0.028088 0.035656 -0.002000 45 -0.011942 0.011789 -0.001528 46 -0.000579 -0.002061 -0.044762 47 0.024960 0.024212 -0.021989 48 0.033264 -0.028614 -0.022137 49 -0.005663 -0.040034 0.595411 50 -0.005155 -0.038692 0.340421 51 -0.032071 -0.045862 0.064495 52 0.002470 0.023249 0.882464 53 0.035455 -0.052130 0.115766 54 0.007999 0.022623 0.884186 55 -0.061779 0.125791 0.499052 56 0.140741 -0.020007 0.368942 57 0.060688 0.124351 0.627768 58 -0.152619 -0.032286 0.410498 59 0.007519 -0.055586 0.715528 60 0.001467 -0.005429 0.046517 61 0.021850 -0.052057 0.013516 62 0.008218 0.057842 -0.182986 63 -0.049478 -0.130950 -0.118343 64 -0.005255 0.067112 -0.029587 65 0.033783 -0.115232 -0.090306 66 0.005151 0.081922 -0.017173 67 0.003774 -0.100857 -0.194302 68 -0.002523 0.110546 -0.136191 69 0.020091 -0.087428 -0.274653 70 0.072891 0.080551 -0.153667 71 -0.020054 -0.044275 -0.287860 72 -0.067707 0.099428 -0.163692 73 -0.003380 0.031352 0.050716 74 -0.003045 -0.022811 0.052429 75 0.014220 0.034606 0.016533 76 0.010761 -0.011376 0.063868 77 -0.006344 0.031628 0.004504 78 -0.002739 -0.015215 0.053451 79 0.000734 0.013572 0.103164 80 0.001504 -0.016195 0.023742 81 -0.007325 0.013428 0.100631 82 -0.007373 -0.011017 0.041729 83 0.009138 0.007903 0.113041 84 0.007595 -0.014749 0.052190 85 0.014490 0.012934 0.048202 86 0.001196 0.061235 0.049987 87 -0.004740 0.012153 0.061616 88 -0.004540 0.068588 0.055730 89 -0.011858 0.010240 0.046571 90 0.000364 0.059739 0.052090 91 0.001464 -0.008471 -0.149300 92 0.006581 -0.025195 -0.118893 93 0.002841 -0.006367 -0.159288 94 0.002459 -0.037600 -0.131603 95 -0.005225 -0.010611 -0.157290 96 -0.009572 -0.022160 -0.116905 97 0.000851 0.030055 0.167439 98 0.001311 0.012431 0.167928 99 -0.003038 0.029859 0.171601 100 -0.000490 0.015129 0.169702 101 0.002720 0.028829 0.172406 102 0.000825 0.014683 0.170635 103 0.001655 -0.021728 0.036245 104 0.001751 -0.016661 0.024298 105 -0.000360 -0.021387 0.035918 106 0.001086 -0.017248 0.017183 107 -0.000931 -0.020249 0.036170 108 -0.001632 -0.016833 0.019742 109 -0.001966 -0.174050 -0.171827 110 -0.000677 -0.160606 -0.176139 111 0.001457 -0.173315 -0.171584 112 0.000383 -0.160243 -0.175591 113 -0.000572 -0.170736 -0.175440 114 -0.000628 -0.161553 -0.175770 115 -0.000073 0.063769 -0.208856 116 0.000926 0.072759 -0.203263 117 -0.000355 0.063571 -0.208198 118 -0.002415 0.070961 -0.204517 119 0.000126 0.059949 -0.208718 120 -0.000380 0.072962 -0.201507 121 0.000361 0.068674 -0.341929 122 0.000117 0.064374 -0.339941 123 -0.000078 0.069113 -0.336316 124 0.000214 0.065874 -0.336227 125 -0.000391 0.068083 -0.349922 126 -0.000090 0.063033 -0.351366 127 0.000084 -0.029654 -0.204232 128 0.000011 -0.030302 -0.206820 129 0.000023 -0.030522 -0.209231 130 -0.000046 -0.030602 -0.208949 131 -0.000093 -0.028554 -0.195930 132 -0.000030 -0.028712 -0.195224 133 0.034075 -0.011492 0.032182 134 -0.023135 0.014546 -0.002205 ---------------------------------------- Tot 0.038026 -0.255535 0.144428 ---------------------------------------- Max 0.884186 Res 0.123599 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.154038 constrained Stress-tensor-Voigt (kbar): -19.25 -17.55 -7.96 -0.01 -0.46 0.05 (Free)E + p*V (eV/cell) -118040.4805 Target enthalpy (eV/cell) -118089.8458 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 2.027 0.465 0.037 0.189 0.248 0.207 0.116 0.070 0.110 0.141 0.113 0.060 0.119 0.152 134 2.087 0.515 0.035 0.213 0.246 0.203 0.115 0.072 0.114 0.146 0.104 0.069 0.112 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.768 1.795 -0.015 1.752 1.754 1.732 -0.095 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 2 6.793 1.840 -0.030 1.655 1.927 1.679 -0.077 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.747 1.815 -0.018 1.732 1.734 1.725 -0.093 -0.080 -0.095 0.006 0.004 0.003 0.006 0.008 4 6.771 1.871 -0.038 1.700 1.827 1.667 -0.087 -0.129 -0.071 0.007 0.007 0.006 0.007 0.005 5 6.752 1.818 -0.020 1.735 1.737 1.727 -0.095 -0.081 -0.097 0.006 0.004 0.003 0.006 0.008 6 6.773 1.872 -0.039 1.702 1.826 1.668 -0.087 -0.129 -0.072 0.007 0.007 0.007 0.007 0.005 7 6.755 1.824 -0.023 1.756 1.746 1.706 -0.107 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.781 1.866 -0.038 1.651 1.845 1.716 -0.073 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.772 1.796 -0.016 1.760 1.755 1.730 -0.096 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 10 6.794 1.841 -0.030 1.656 1.925 1.680 -0.077 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 11 6.777 1.863 -0.036 1.691 1.858 1.663 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.781 1.824 -0.026 1.757 1.746 1.736 -0.110 -0.084 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.810 1.858 -0.042 1.789 1.710 1.769 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.786 1.861 -0.040 1.735 1.758 1.738 -0.096 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 27 6.807 1.858 -0.042 1.786 1.711 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.788 1.861 -0.040 1.735 1.758 1.741 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.786 1.734 1.765 -0.111 -0.098 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.798 1.860 -0.041 1.747 1.750 1.757 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.784 1.861 -0.040 1.759 1.733 1.737 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.820 1.861 -0.045 1.767 1.734 1.784 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.785 1.861 -0.040 1.758 1.736 1.736 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.819 1.861 -0.045 1.767 1.733 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.819 1.862 -0.046 1.788 1.727 1.767 -0.111 -0.097 -0.105 0.007 0.007 0.006 0.008 0.007 36 6.782 1.858 -0.038 1.738 1.724 1.770 -0.097 -0.102 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.769 1.755 1.768 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 51 6.835 1.854 -0.043 1.780 1.756 1.773 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.825 1.855 -0.043 1.767 1.754 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.763 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.822 1.856 -0.043 1.767 1.756 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.763 1.755 1.762 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.833 1.855 -0.044 1.771 1.762 1.773 -0.107 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 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 79 6.819 1.855 -0.041 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 1.749 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 1.746 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 1.766 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 11.139 0.318 0.257 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.210 14 11.204 0.356 0.234 1.972 1.981 1.974 1.982 1.974 0.006 0.004 0.006 0.004 0.006 0.231 0.232 0.242 15 11.143 0.318 0.259 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.212 16 11.204 0.353 0.235 1.972 1.980 1.974 1.981 1.974 0.005 0.004 0.007 0.004 0.006 0.231 0.233 0.243 17 11.176 0.307 0.303 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.207 18 11.190 0.367 0.227 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.234 0.254 19 11.197 0.392 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.211 20 11.173 0.304 0.313 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.200 0.232 0.230 21 11.193 0.389 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.236 0.230 0.213 22 11.176 0.299 0.316 1.976 1.977 1.966 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.202 0.232 0.232 23 11.172 0.331 0.294 1.982 1.963 1.965 1.980 1.970 0.006 0.008 0.009 0.007 0.004 0.225 0.230 0.196 24 11.215 0.380 0.232 1.971 1.983 1.976 1.978 1.974 0.005 0.004 0.008 0.006 0.006 0.202 0.236 0.256 37 11.197 0.387 0.207 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.227 38 11.210 0.367 0.226 1.978 1.980 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.236 0.238 39 11.169 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 41 11.169 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.233 0.433 0.187 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.236 43 11.192 0.376 0.215 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.228 0.235 44 11.216 0.370 0.226 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.232 45 11.218 0.389 0.215 1.979 1.980 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.175 0.336 0.237 1.977 1.979 1.973 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.228 47 11.196 0.384 0.211 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.218 0.374 0.224 1.977 1.978 1.974 1.979 1.977 0.005 0.006 0.006 0.004 0.005 0.239 0.236 0.232 61 11.159 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.227 0.230 62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.158 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 70 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 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 72 11.178 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 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 0.232 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 365 MB siesta: ============================== Begin CG move = 55 ============================== outcoor: Atomic coordinates (fractional): 0.46468644 0.42575309 0.37957605 2 1 O 0.49115527 0.91106952 0.37974326 2 2 O 0.97296415 0.18123386 0.38219371 2 3 O 0.98381251 0.65942281 0.38231327 2 4 O 0.66649663 0.17973670 0.38229732 2 5 O 0.65171933 0.65972551 0.38251597 2 6 O 0.81726695 0.39495066 0.38434328 2 7 O 0.81997303 0.92188859 0.38221913 2 8 O 0.17346906 0.42699308 0.38003769 2 9 O 0.14765387 0.91155613 0.38004858 2 10 O 0.31846929 0.16143814 0.38271057 2 11 O 0.31836080 0.65195935 0.37921082 2 12 O 0.62943664 0.34757591 0.36473545 3 13 Zn 0.66048829 0.82926034 0.37145389 3 14 Zn 1.00517388 0.35575750 0.36510970 3 15 Zn 0.97962381 0.82942608 0.37111910 3 16 Zn 0.31732080 0.30100756 0.36146083 3 17 Zn 0.31864805 0.83996659 0.36990410 3 18 Zn 0.48455046 0.07701413 0.37157549 3 19 Zn 0.50575301 0.61587590 0.35926927 3 20 Zn 0.15105107 0.07771491 0.37162326 3 21 Zn 0.13058465 0.61563850 0.35929536 3 22 Zn 0.81794469 0.05979413 0.36053406 3 23 Zn 0.81752140 0.58704118 0.36955022 3 24 Zn 0.64918611 0.33132038 0.32426193 2 25 O 0.65321086 0.83062617 0.32532489 2 26 O 0.98605477 0.33273943 0.32465146 2 27 O 0.98282328 0.83155156 0.32543813 2 28 O 0.31759912 0.32760874 0.32161698 2 29 O 0.31776824 0.82861025 0.32577186 2 30 O 0.48571051 0.08332015 0.32616812 2 31 O 0.48682258 0.58458976 0.31994789 2 32 O 0.15051210 0.08282220 0.32633271 2 33 O 0.14883969 0.58429866 0.32003757 2 34 O 0.81755072 0.08699682 0.32081137 2 35 O 0.81743153 0.57833019 0.32551044 2 36 O 0.81767838 0.41403367 0.30929727 3 37 Zn 0.81758194 0.91196571 0.30929818 3 38 Zn 0.15097833 0.41367155 0.30835249 3 39 Zn 0.15076495 0.91326157 0.31138732 3 40 Zn 0.48416757 0.41366643 0.30857364 3 41 Zn 0.48505439 0.91316488 0.31147566 3 42 Zn 0.64241172 0.16307385 0.30796165 3 43 Zn 0.66144838 0.67057412 0.30782252 3 44 Zn 0.31780505 0.15345190 0.30881103 3 45 Zn 0.31761489 0.67157705 0.30732584 3 46 Zn 0.99291158 0.16332375 0.30875970 3 47 Zn 0.97390847 0.67131355 0.30811339 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 0.31881470 0.50414031 0.38924808 1 133 Al 0.82018963 0.24281560 0.39373266 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 56 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.8211 D Electric field for dipole correction = -0.000000 0.000000 0.001333 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8453 -118089.8085 -118089.8085 0.0242 -4.1548 Dipole moment in unit cell = 0.0000 -0.0000 -4.6801 D Electric field for dipole correction = -0.000000 0.000000 0.001294 Ry/Bohr/e siesta: 2 -118089.8481 -118089.8439 -118089.8439 0.0047 -4.1611 Dipole moment in unit cell = 0.0000 -0.0000 -4.7163 D Electric field for dipole correction = -0.000000 0.000000 0.001304 Ry/Bohr/e siesta: 3 -118089.8464 -118089.8365 -118089.8365 0.0057 -4.1593 Dipole moment in unit cell = 0.0000 -0.0000 -4.8165 D Electric field for dipole correction = -0.000000 0.000000 0.001331 Ry/Bohr/e siesta: 4 -118089.8446 -118089.8425 -118089.8425 0.0011 -4.1519 Dipole moment in unit cell = 0.0000 -0.0000 -4.8139 D Electric field for dipole correction = -0.000000 0.000000 0.001331 Ry/Bohr/e siesta: 5 -118089.8446 -118089.8426 -118089.8426 0.0010 -4.1522 Dipole moment in unit cell = 0.0000 -0.0000 -4.7802 D Electric field for dipole correction = -0.000000 0.000000 0.001321 Ry/Bohr/e siesta: 6 -118089.8446 -118089.8440 -118089.8440 0.0006 -4.1574 Dipole moment in unit cell = 0.0000 -0.0000 -4.7922 D Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e siesta: 7 -118089.8446 -118089.8442 -118089.8442 0.0002 -4.1556 Dipole moment in unit cell = 0.0000 -0.0000 -4.7922 D Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e siesta: E_KS(eV) = -118089.8442 siesta: Atomic forces (eV/Ang): 1 -0.251934 0.130056 0.054879 2 -0.076139 -0.026806 0.037845 3 0.089689 -0.029070 -0.050380 4 0.090124 0.008967 -0.014979 5 0.029709 -0.052605 0.013229 6 -0.062723 0.001574 -0.037841 7 0.025284 -0.013812 -0.019435 8 -0.008064 0.011254 0.033738 9 -0.109441 -0.062172 -0.039868 10 0.048819 -0.007540 0.038873 11 -0.011516 0.070450 0.002644 12 -0.018882 0.056724 -0.000861 13 0.072322 0.033630 -0.013169 14 0.006436 -0.065192 0.110480 15 0.017835 -0.036559 -0.025526 16 0.011487 -0.071496 0.171932 17 0.044774 0.000174 0.050244 18 -0.003582 -0.009473 -0.005600 19 0.017691 0.079734 -0.015047 20 0.088486 -0.025730 -0.007422 21 -0.002565 0.029834 0.001532 22 -0.097477 0.027706 0.034845 23 -0.033494 -0.052415 -0.049134 24 -0.022945 -0.019667 0.059530 25 -0.011979 0.027157 0.022065 26 0.014156 -0.080938 -0.000057 27 0.033883 0.022486 0.037939 28 -0.026978 -0.098181 -0.011718 29 -0.029637 0.000312 0.003089 30 0.001004 0.010004 0.012045 31 -0.021283 -0.024234 0.016187 32 -0.060290 -0.006095 0.027646 33 0.010336 -0.001602 -0.003800 34 0.034402 0.010906 -0.013685 35 -0.019932 -0.058002 0.034190 36 0.028073 -0.065087 0.035974 37 -0.003377 -0.029269 0.006156 38 0.012632 -0.023251 0.037599 39 0.014116 -0.064685 0.015593 40 -0.027706 -0.021545 -0.027472 41 0.012572 -0.027942 -0.033773 42 0.026154 -0.029428 -0.020349 43 -0.028897 0.020573 -0.046532 44 -0.068331 0.082481 -0.009004 45 -0.010933 0.046197 -0.051416 46 0.019756 0.006104 -0.056730 47 0.047110 0.041403 -0.044915 48 0.073584 -0.056089 0.016941 49 -0.002726 -0.030114 0.584095 50 -0.002545 -0.041699 0.344877 51 -0.031159 -0.037459 0.076811 52 -0.000730 0.021044 0.889144 53 0.031892 -0.047595 0.140447 54 0.009592 0.021387 0.890871 55 -0.059598 0.122588 0.516846 56 0.145904 -0.017358 0.379943 57 0.060712 0.122921 0.632625 58 -0.151399 -0.024646 0.385047 59 0.005041 -0.055368 0.734619 60 -0.003213 -0.008280 0.062384 61 0.018183 -0.044003 0.013523 62 -0.002140 0.052220 -0.188364 63 -0.046972 -0.127064 -0.111394 64 -0.003673 0.064361 -0.027320 65 0.035542 -0.111266 -0.087696 66 0.013641 0.077247 -0.022945 67 0.007527 -0.103771 -0.191207 68 0.000512 0.113049 -0.132964 69 0.019662 -0.091002 -0.271375 70 0.076415 0.090871 -0.161048 71 -0.023483 -0.049019 -0.281305 72 -0.073900 0.098494 -0.163739 73 -0.002545 0.029681 0.049542 74 -0.001130 -0.021365 0.054513 75 0.013918 0.033882 0.013893 76 0.010496 -0.010403 0.063282 77 -0.006910 0.030731 0.003190 78 -0.004519 -0.013801 0.056382 79 -0.000218 0.014521 0.101869 80 0.000725 -0.017118 0.023889 81 -0.007052 0.014498 0.100764 82 -0.007716 -0.012660 0.044830 83 0.009785 0.009120 0.111277 84 0.008771 -0.015158 0.052347 85 0.014506 0.012446 0.048812 86 0.000935 0.061112 0.047278 87 -0.004143 0.011881 0.062772 88 -0.003288 0.068974 0.055433 89 -0.012469 0.010154 0.048263 90 -0.000615 0.060012 0.052198 91 0.002002 -0.010057 -0.149595 92 0.007597 -0.023873 -0.119101 93 0.002103 -0.007737 -0.159367 94 0.001422 -0.036313 -0.132216 95 -0.005040 -0.011272 -0.156562 96 -0.009553 -0.020831 -0.116415 97 0.000682 0.030097 0.166861 98 0.001024 0.012368 0.168230 99 -0.003040 0.029941 0.171343 100 -0.000415 0.015236 0.170459 101 0.002887 0.028871 0.171828 102 0.001031 0.014678 0.170880 103 0.001849 -0.021374 0.036300 104 0.001982 -0.017049 0.024424 105 -0.000400 -0.021128 0.035610 106 0.001075 -0.017666 0.016983 107 -0.001070 -0.019859 0.036319 108 -0.001834 -0.017239 0.019907 109 -0.001967 -0.173869 -0.171553 110 -0.000644 -0.160853 -0.176228 111 0.001603 -0.173028 -0.171415 112 0.000557 -0.160373 -0.175938 113 -0.000718 -0.170472 -0.175282 114 -0.000837 -0.161704 -0.176053 115 -0.000105 0.063541 -0.208913 116 0.000908 0.072997 -0.203511 117 -0.000505 0.063334 -0.208083 118 -0.002549 0.071124 -0.204511 119 0.000305 0.059697 -0.208624 120 -0.000223 0.073141 -0.201529 121 0.000358 0.068798 -0.341611 122 0.000097 0.064382 -0.339481 123 -0.000028 0.069235 -0.335942 124 0.000256 0.065882 -0.335735 125 -0.000426 0.068227 -0.349556 126 -0.000130 0.063022 -0.350860 127 0.000085 -0.029715 -0.204753 128 0.000009 -0.030396 -0.207320 129 0.000027 -0.030572 -0.209749 130 -0.000039 -0.030686 -0.209447 131 -0.000097 -0.028601 -0.196447 132 -0.000035 -0.028794 -0.195722 133 0.282705 -0.130951 0.048761 134 -0.151366 0.090534 0.017233 ---------------------------------------- Tot 0.023484 -0.588429 0.142514 ---------------------------------------- Max 0.890871 Res 0.127975 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.282705 constrained Stress-tensor-Voigt (kbar): -19.30 -17.49 -7.84 -0.04 -0.39 0.07 (Free)E + p*V (eV/cell) -118040.6276 Target enthalpy (eV/cell) -118089.8442 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 2.029 0.465 0.037 0.189 0.248 0.206 0.116 0.070 0.111 0.142 0.113 0.060 0.119 0.152 134 2.086 0.514 0.035 0.213 0.246 0.202 0.116 0.072 0.114 0.146 0.104 0.069 0.113 0.142 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.763 1.794 -0.014 1.750 1.755 1.727 -0.094 -0.084 -0.096 0.006 0.004 0.003 0.005 0.006 2 6.795 1.839 -0.030 1.656 1.929 1.679 -0.077 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.749 1.815 -0.018 1.732 1.734 1.726 -0.094 -0.080 -0.095 0.006 0.004 0.003 0.006 0.008 4 6.771 1.871 -0.038 1.699 1.826 1.667 -0.087 -0.129 -0.071 0.007 0.007 0.006 0.007 0.005 5 6.752 1.818 -0.020 1.736 1.738 1.725 -0.095 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 6 6.773 1.873 -0.039 1.701 1.824 1.669 -0.087 -0.129 -0.072 0.007 0.007 0.007 0.007 0.005 7 6.754 1.824 -0.023 1.756 1.746 1.706 -0.107 -0.086 -0.090 0.008 0.007 0.004 0.004 0.006 8 6.781 1.866 -0.038 1.652 1.845 1.717 -0.074 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.773 1.796 -0.016 1.759 1.755 1.732 -0.096 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 10 6.796 1.840 -0.030 1.657 1.926 1.680 -0.078 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 11 6.777 1.863 -0.036 1.691 1.858 1.663 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.784 1.825 -0.027 1.759 1.747 1.736 -0.111 -0.084 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.810 1.858 -0.043 1.789 1.712 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.784 1.861 -0.039 1.734 1.757 1.736 -0.096 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 27 6.807 1.858 -0.042 1.786 1.711 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.786 1.861 -0.040 1.736 1.756 1.740 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.786 1.733 1.764 -0.111 -0.098 -0.104 0.006 0.008 0.006 0.008 0.007 30 6.799 1.860 -0.041 1.747 1.750 1.757 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.784 1.861 -0.040 1.759 1.734 1.736 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.819 1.861 -0.045 1.767 1.734 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.786 1.861 -0.040 1.759 1.736 1.736 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.819 1.861 -0.045 1.767 1.732 1.784 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.819 1.862 -0.046 1.789 1.727 1.767 -0.111 -0.097 -0.105 0.007 0.007 0.006 0.008 0.007 36 6.783 1.858 -0.039 1.739 1.724 1.770 -0.097 -0.102 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.770 1.755 1.768 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 51 6.835 1.854 -0.043 1.780 1.756 1.773 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.757 1.752 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.778 1.757 1.771 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.824 1.855 -0.043 1.767 1.755 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.763 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.823 1.856 -0.043 1.768 1.756 1.767 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.762 1.755 1.762 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.833 1.855 -0.043 1.771 1.762 1.773 -0.107 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.746 1.771 -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 1.770 -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 11.139 0.318 0.257 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.210 14 11.204 0.357 0.234 1.972 1.981 1.973 1.982 1.974 0.006 0.004 0.007 0.004 0.007 0.231 0.232 0.241 15 11.144 0.319 0.258 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.213 16 11.204 0.354 0.235 1.972 1.981 1.974 1.982 1.974 0.006 0.004 0.007 0.004 0.006 0.231 0.233 0.243 17 11.177 0.309 0.302 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.207 18 11.189 0.366 0.227 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.234 0.254 19 11.195 0.390 0.212 1.974 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.231 0.211 20 11.173 0.305 0.312 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.200 0.232 0.230 21 11.193 0.387 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.236 0.230 0.213 22 11.176 0.300 0.316 1.976 1.977 1.966 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.202 0.232 0.232 23 11.172 0.330 0.295 1.982 1.963 1.965 1.980 1.970 0.006 0.008 0.009 0.008 0.004 0.225 0.230 0.195 24 11.216 0.379 0.232 1.971 1.983 1.976 1.978 1.974 0.005 0.004 0.008 0.006 0.006 0.201 0.236 0.256 37 11.196 0.386 0.207 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.227 38 11.212 0.368 0.225 1.978 1.979 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.236 0.238 39 11.170 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.231 0.431 0.188 1.977 1.980 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 41 11.170 0.340 0.231 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.233 0.434 0.186 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.236 43 11.191 0.376 0.215 1.977 1.979 1.974 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.224 0.228 0.235 44 11.216 0.370 0.226 1.977 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.232 45 11.219 0.390 0.214 1.978 1.980 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.175 0.337 0.236 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.231 0.230 0.228 47 11.195 0.383 0.211 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.218 0.374 0.224 1.977 1.978 1.974 1.979 1.977 0.005 0.006 0.006 0.005 0.005 0.239 0.236 0.232 61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.227 0.230 62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.331 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.158 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 70 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 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 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 0.230 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 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 0.232 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 366 MB siesta: ============================== Begin CG move = 56 ============================== outcoor: Atomic coordinates (fractional): 0.46432163 0.42564622 0.37956319 2 1 O 0.49096539 0.91098726 0.37981023 2 2 O 0.97279710 0.18120823 0.38218678 2 3 O 0.98406048 0.65941712 0.38222068 2 4 O 0.66660696 0.17958645 0.38235297 2 5 O 0.65149120 0.65977917 0.38240881 2 6 O 0.81732783 0.39516580 0.38436218 2 7 O 0.81974230 0.92152779 0.38210513 2 8 O 0.17344337 0.42680365 0.37998555 2 9 O 0.14747172 0.91148177 0.38004732 2 10 O 0.31839211 0.16164956 0.38272325 2 11 O 0.31830419 0.65181498 0.37924851 2 12 O 0.62951570 0.34762719 0.36475153 3 13 Zn 0.66021056 0.82917595 0.37120563 3 14 Zn 1.00521366 0.35562646 0.36510963 3 15 Zn 0.97948688 0.82928135 0.37094771 3 16 Zn 0.31743120 0.30101100 0.36143469 3 17 Zn 0.31855513 0.83985014 0.36991984 3 18 Zn 0.48449826 0.07704686 0.37158820 3 19 Zn 0.50573395 0.61569178 0.35923070 3 20 Zn 0.15107973 0.07770598 0.37163161 3 21 Zn 0.13062541 0.61548152 0.35927517 3 22 Zn 0.81782066 0.05982591 0.36054404 3 23 Zn 0.81748508 0.58690795 0.36960800 3 24 Zn 0.64903308 0.33109456 0.32429309 2 25 O 0.65318421 0.83044880 0.32524293 2 26 O 0.98616519 0.33246703 0.32469164 2 27 O 0.98275361 0.83101624 0.32534049 2 28 O 0.31762050 0.32736177 0.32157138 2 29 O 0.31774881 0.82849568 0.32578266 2 30 O 0.48564902 0.08305435 0.32616226 2 31 O 0.48662822 0.58435299 0.31991882 2 32 O 0.15055288 0.08255831 0.32630823 2 33 O 0.14919248 0.58393241 0.32001156 2 34 O 0.81746949 0.08673397 0.32079449 2 35 O 0.81726309 0.57790735 0.32554124 2 36 O 0.81764868 0.41373344 0.30931362 3 37 Zn 0.81769026 0.91188494 0.30930525 3 38 Zn 0.15096394 0.41340773 0.30833906 3 39 Zn 0.15073063 0.91312608 0.31136524 3 40 Zn 0.48424412 0.41354526 0.30853353 3 41 Zn 0.48497502 0.91310107 0.31144762 3 42 Zn 0.64229024 0.16295468 0.30790962 3 43 Zn 0.66133557 0.67052910 0.30779828 3 44 Zn 0.31780916 0.15344320 0.30876328 3 45 Zn 0.31769856 0.67158209 0.30730746 3 46 Zn 0.99301968 0.16326352 0.30874292 3 47 Zn 0.97404597 0.67086814 0.30819747 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 0.31914045 0.50383433 0.38929163 1 133 Al 0.81992091 0.24313515 0.39377924 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 57 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.7612 D Electric field for dipole correction = -0.000000 0.000000 0.001316 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8474 -118089.8702 -118089.8702 0.0220 -4.1549 Dipole moment in unit cell = 0.0000 -0.0000 -4.9144 D Electric field for dipole correction = -0.000000 0.000000 0.001358 Ry/Bohr/e siesta: 2 -118089.8473 -118089.8452 -118089.8452 0.0034 -4.1436 Dipole moment in unit cell = 0.0000 -0.0000 -4.8803 D Electric field for dipole correction = -0.000000 0.000000 0.001349 Ry/Bohr/e siesta: 3 -118089.8468 -118089.8502 -118089.8502 0.0043 -4.1461 Dipole moment in unit cell = 0.0000 -0.0000 -4.7756 D Electric field for dipole correction = -0.000000 0.000000 0.001320 Ry/Bohr/e siesta: 4 -118089.8469 -118089.8472 -118089.8472 0.0007 -4.1557 Dipole moment in unit cell = 0.0000 -0.0000 -4.7756 D Electric field for dipole correction = -0.000000 0.000000 0.001320 Ry/Bohr/e siesta: 5 -118089.8470 -118089.8472 -118089.8472 0.0006 -4.1555 Dipole moment in unit cell = 0.0000 -0.0000 -4.7987 D Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e siesta: 6 -118089.8466 -118089.8464 -118089.8464 0.0005 -4.1517 Dipole moment in unit cell = 0.0000 -0.0000 -4.7912 D Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e siesta: E_KS(eV) = -118089.8465 siesta: Atomic forces (eV/Ang): 1 -0.108188 0.063910 0.027851 2 -0.056776 -0.011985 0.023511 3 0.038312 -0.003712 -0.031892 4 0.033265 0.010185 0.018238 5 0.006699 -0.032598 -0.001236 6 -0.026541 0.000092 -0.002202 7 0.006571 -0.013110 -0.019692 8 -0.005872 0.013484 0.030659 9 -0.051181 -0.024960 -0.009982 10 0.039569 -0.004569 0.026822 11 -0.002780 0.039496 0.006108 12 -0.008972 0.022695 0.004140 13 0.042318 0.027934 -0.006887 14 0.015565 -0.033190 0.160064 15 0.014775 -0.029966 -0.015288 16 0.014149 -0.031183 0.145300 17 0.018794 0.006283 0.033978 18 -0.007183 -0.008024 -0.003983 19 0.008502 0.055158 -0.011667 20 0.045299 -0.010299 -0.017087 21 -0.003831 0.020578 0.001506 22 -0.044616 0.017991 0.020644 23 -0.016251 -0.042438 -0.030024 24 -0.011850 -0.003002 0.042784 25 -0.002222 0.024809 0.016186 26 0.008582 -0.067126 0.007804 27 0.014865 0.022528 0.014938 28 -0.012837 -0.060235 0.005244 29 -0.020116 0.012617 0.013292 30 0.001343 0.015530 0.009663 31 -0.016198 -0.010105 0.014841 32 -0.040021 0.000162 0.033573 33 0.008550 0.005065 -0.001447 34 0.017068 0.018021 0.000740 35 -0.011241 -0.030214 0.029683 36 0.026768 -0.035483 0.026437 37 0.007321 -0.025270 -0.006242 38 0.003529 -0.013387 0.022013 39 0.022753 -0.034267 0.015591 40 -0.020778 -0.017627 -0.019219 41 -0.006035 -0.019632 -0.016173 42 0.027631 -0.023034 -0.016902 43 -0.023771 0.016359 -0.025226 44 -0.041372 0.050219 -0.003748 45 -0.013561 0.024326 -0.013148 46 0.006153 0.001028 -0.048599 47 0.032459 0.032939 -0.026670 48 0.036046 -0.038001 -0.000807 49 -0.004605 -0.036808 0.591885 50 -0.004395 -0.039498 0.341526 51 -0.032262 -0.042845 0.068509 52 0.001613 0.022638 0.884863 53 0.034684 -0.050674 0.124014 54 0.008375 0.022263 0.886484 55 -0.060596 0.125214 0.505461 56 0.142388 -0.019478 0.372770 57 0.060339 0.124404 0.629705 58 -0.152047 -0.029675 0.401556 59 0.006618 -0.055665 0.722087 60 -0.000212 -0.006553 0.051626 61 0.020707 -0.049707 0.013331 62 0.004904 0.056067 -0.184548 63 -0.048645 -0.129694 -0.116191 64 -0.004878 0.066246 -0.028941 65 0.034289 -0.113941 -0.089635 66 0.007953 0.080439 -0.019027 67 0.005045 -0.101724 -0.193436 68 -0.001486 0.111355 -0.135114 69 0.020019 -0.088661 -0.273560 70 0.073942 0.083774 -0.156175 71 -0.021278 -0.045789 -0.285766 72 -0.069677 0.099194 -0.163866 73 -0.003120 0.030920 0.050415 74 -0.002425 -0.022476 0.053285 75 0.014010 0.034360 0.015792 76 0.010791 -0.010992 0.063907 77 -0.006420 0.031306 0.004170 78 -0.003436 -0.014768 0.054645 79 0.000411 0.013736 0.102907 80 0.001292 -0.016486 0.024091 81 -0.007250 0.013831 0.100958 82 -0.007388 -0.011525 0.042759 83 0.009398 0.008277 0.112727 84 0.007870 -0.014869 0.052351 85 0.014487 0.012732 0.048385 86 0.001066 0.061223 0.049082 87 -0.004532 0.012019 0.062015 88 -0.004131 0.068737 0.055641 89 -0.012062 0.010169 0.047141 90 0.000086 0.059842 0.052160 91 0.001622 -0.009024 -0.149506 92 0.006945 -0.024724 -0.119015 93 0.002604 -0.006843 -0.159469 94 0.002100 -0.037132 -0.131818 95 -0.005150 -0.010839 -0.157131 96 -0.009578 -0.021676 -0.116807 97 0.000801 0.030113 0.167296 98 0.001242 0.012456 0.168121 99 -0.003054 0.029933 0.171525 100 -0.000434 0.015185 0.170068 101 0.002784 0.028897 0.172237 102 0.000852 0.014716 0.170816 103 0.001702 -0.021636 0.036259 104 0.001834 -0.016887 0.024426 105 -0.000377 -0.021326 0.035847 106 0.001080 -0.017490 0.017202 107 -0.000964 -0.020131 0.036257 108 -0.001697 -0.017050 0.019886 109 -0.001965 -0.173922 -0.171867 110 -0.000665 -0.160657 -0.176296 111 0.001503 -0.173150 -0.171648 112 0.000443 -0.160257 -0.175823 113 -0.000622 -0.170572 -0.175494 114 -0.000699 -0.161575 -0.175970 115 -0.000088 0.063651 -0.208960 116 0.000919 0.072825 -0.203435 117 -0.000403 0.063450 -0.208253 118 -0.002463 0.070993 -0.204605 119 0.000188 0.059825 -0.208801 120 -0.000322 0.073001 -0.201596 121 0.000367 0.068859 -0.341019 122 0.000113 0.064513 -0.338987 123 -0.000065 0.069286 -0.335399 124 0.000226 0.066012 -0.335267 125 -0.000399 0.068283 -0.349009 126 -0.000108 0.063169 -0.350398 127 0.000084 -0.029805 -0.205379 128 0.000010 -0.030470 -0.207955 129 0.000025 -0.030667 -0.210374 130 -0.000042 -0.030765 -0.210083 131 -0.000095 -0.028697 -0.197073 132 -0.000033 -0.028874 -0.196358 133 0.117945 -0.052869 0.034969 134 -0.065601 0.039032 0.002656 ---------------------------------------- Tot 0.024695 -0.357929 0.197248 ---------------------------------------- Max 0.886484 Res 0.124561 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.160064 constrained Stress-tensor-Voigt (kbar): -19.27 -17.53 -7.94 -0.02 -0.43 0.06 (Free)E + p*V (eV/cell) -118040.5029 Target enthalpy (eV/cell) -118089.8465 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 2.028 0.465 0.037 0.189 0.248 0.207 0.116 0.070 0.111 0.142 0.113 0.060 0.119 0.152 134 2.086 0.515 0.035 0.213 0.246 0.203 0.115 0.072 0.114 0.146 0.104 0.069 0.112 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.766 1.795 -0.015 1.752 1.754 1.730 -0.095 -0.084 -0.097 0.006 0.004 0.003 0.005 0.006 2 6.794 1.840 -0.030 1.655 1.927 1.679 -0.077 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.747 1.815 -0.018 1.732 1.734 1.725 -0.094 -0.080 -0.095 0.006 0.004 0.003 0.006 0.008 4 6.771 1.871 -0.038 1.700 1.827 1.667 -0.087 -0.129 -0.071 0.007 0.007 0.006 0.007 0.005 5 6.752 1.818 -0.020 1.735 1.737 1.726 -0.095 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 6 6.773 1.872 -0.039 1.701 1.825 1.668 -0.087 -0.129 -0.072 0.007 0.007 0.007 0.007 0.005 7 6.755 1.824 -0.023 1.756 1.746 1.706 -0.107 -0.085 -0.090 0.008 0.007 0.004 0.004 0.006 8 6.781 1.866 -0.038 1.652 1.845 1.717 -0.074 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.772 1.796 -0.016 1.760 1.755 1.730 -0.096 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 10 6.795 1.840 -0.030 1.656 1.926 1.680 -0.077 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 11 6.777 1.863 -0.036 1.691 1.858 1.663 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.782 1.824 -0.026 1.758 1.747 1.736 -0.110 -0.084 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.810 1.858 -0.042 1.789 1.711 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.785 1.861 -0.040 1.734 1.758 1.737 -0.096 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 27 6.807 1.858 -0.042 1.786 1.711 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.787 1.861 -0.040 1.735 1.757 1.741 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.786 1.734 1.764 -0.111 -0.098 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.798 1.860 -0.041 1.747 1.750 1.757 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.784 1.861 -0.040 1.759 1.733 1.737 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.820 1.861 -0.045 1.767 1.734 1.784 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.786 1.861 -0.040 1.759 1.736 1.736 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.819 1.861 -0.045 1.767 1.733 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.819 1.862 -0.046 1.788 1.727 1.767 -0.111 -0.097 -0.105 0.007 0.007 0.006 0.008 0.007 36 6.783 1.858 -0.038 1.739 1.724 1.770 -0.097 -0.102 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.769 1.755 1.768 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 51 6.835 1.854 -0.043 1.780 1.756 1.773 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.757 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.825 1.855 -0.043 1.767 1.754 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.763 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.822 1.856 -0.043 1.768 1.756 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.762 1.755 1.762 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.833 1.855 -0.044 1.771 1.762 1.773 -0.107 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 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 79 6.819 1.855 -0.041 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 1.749 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 1.746 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 1.766 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 11.139 0.318 0.257 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.210 14 11.204 0.356 0.234 1.972 1.981 1.974 1.982 1.974 0.006 0.004 0.007 0.004 0.007 0.231 0.232 0.242 15 11.143 0.318 0.259 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.213 16 11.204 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.006 0.004 0.007 0.004 0.006 0.231 0.233 0.243 17 11.177 0.308 0.302 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.207 18 11.189 0.367 0.227 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.234 0.254 19 11.196 0.391 0.211 1.974 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.230 0.211 20 11.173 0.304 0.312 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.200 0.232 0.230 21 11.193 0.388 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.236 0.230 0.213 22 11.176 0.300 0.316 1.976 1.977 1.966 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.202 0.232 0.232 23 11.172 0.331 0.295 1.982 1.963 1.965 1.980 1.970 0.006 0.008 0.009 0.007 0.004 0.225 0.230 0.196 24 11.215 0.379 0.232 1.971 1.983 1.976 1.978 1.974 0.005 0.004 0.008 0.006 0.006 0.202 0.236 0.256 37 11.196 0.387 0.207 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.227 38 11.211 0.367 0.226 1.978 1.979 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.236 0.238 39 11.169 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.231 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 41 11.169 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.233 0.434 0.187 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.236 43 11.192 0.376 0.215 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.228 0.235 44 11.216 0.370 0.226 1.977 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.232 45 11.218 0.389 0.214 1.979 1.980 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.175 0.336 0.237 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.231 0.230 0.228 47 11.196 0.384 0.211 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.218 0.374 0.224 1.977 1.978 1.974 1.979 1.977 0.005 0.006 0.006 0.004 0.005 0.239 0.236 0.232 61 11.159 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.227 0.230 62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.158 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 70 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 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 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 0.230 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 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 0.232 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 cgvc: Finished line minimization 22. Mean atomic displacement = 0.0065 * Maximum dynamic memory allocated = 367 MB siesta: ============================== Begin CG move = 57 ============================== outcoor: Atomic coordinates (fractional): 0.46431823 0.42601591 0.37960326 2 1 O 0.49096164 0.91104619 0.37974649 2 2 O 0.97316968 0.18122667 0.38216805 2 3 O 0.98389128 0.65946182 0.38235244 2 4 O 0.66649717 0.17965459 0.38228214 2 5 O 0.65166417 0.65971224 0.38254125 2 6 O 0.81727950 0.39484773 0.38432155 2 7 O 0.82000655 0.92202983 0.38227441 2 8 O 0.17325762 0.42694907 0.38004234 2 9 O 0.14786859 0.91155814 0.38007196 2 10 O 0.31847703 0.16153018 0.38271261 2 11 O 0.31833694 0.65207968 0.37920483 2 12 O 0.62959681 0.34766593 0.36472545 3 13 Zn 0.66062502 0.82915934 0.37165449 3 14 Zn 1.00522671 0.35568022 0.36509657 3 15 Zn 0.97971880 0.82934778 0.37128751 3 16 Zn 0.31737284 0.30102986 0.36149668 3 17 Zn 0.31864102 0.83996653 0.36989668 3 18 Zn 0.48459990 0.07720926 0.37156223 3 19 Zn 0.50595076 0.61588461 0.35926436 3 20 Zn 0.15102749 0.07779308 0.37162243 3 21 Zn 0.13038431 0.61574468 0.35931824 3 22 Zn 0.81790694 0.05962955 0.36050572 3 23 Zn 0.81748015 0.58706390 0.36957235 3 24 Zn 0.64921547 0.33146916 0.32426795 2 25 O 0.65325416 0.83042358 0.32535239 2 26 O 0.98609007 0.33289161 0.32465411 2 27 O 0.98278628 0.83146518 0.32546741 2 28 O 0.31750803 0.32771791 0.32163997 2 29 O 0.31777889 0.82869658 0.32577743 2 30 O 0.48565712 0.08335030 0.32618237 2 31 O 0.48670144 0.58465041 0.31998414 2 32 O 0.15053816 0.08290781 0.32633768 2 33 O 0.14882290 0.58445802 0.32004481 2 34 O 0.81752345 0.08695206 0.32084117 2 35 O 0.81758824 0.57830657 0.32552536 2 36 O 0.81771709 0.41401662 0.30928776 3 37 Zn 0.81756950 0.91193682 0.30931532 3 38 Zn 0.15107888 0.41361208 0.30836931 3 39 Zn 0.15068516 0.91323093 0.31137640 3 40 Zn 0.48412245 0.41362475 0.30856990 3 41 Zn 0.48519219 0.91309611 0.31146823 3 42 Zn 0.64234130 0.16316441 0.30795316 3 43 Zn 0.66130080 0.67077075 0.30782545 3 44 Zn 0.31774625 0.15354382 0.30881184 3 45 Zn 0.31761987 0.67157956 0.30728871 3 46 Zn 0.99302240 0.16346051 0.30874103 3 47 Zn 0.97402711 0.67128636 0.30809137 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 0.31923437 0.50402293 0.38926711 1 133 Al 0.81997841 0.24287850 0.39372313 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 58 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.7907 D Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8523 -118089.8050 -118089.8050 0.0086 -4.1498 Dipole moment in unit cell = 0.0000 -0.0000 -4.7588 D Electric field for dipole correction = -0.000000 0.000000 0.001315 Ry/Bohr/e siesta: 2 -118089.8536 -118089.8510 -118089.8510 0.0037 -4.1561 Dipole moment in unit cell = 0.0000 -0.0000 -4.7714 D Electric field for dipole correction = -0.000000 0.000000 0.001319 Ry/Bohr/e siesta: 3 -118089.8521 -118089.8350 -118089.8350 0.0028 -4.1537 Dipole moment in unit cell = 0.0000 -0.0000 -4.8119 D Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e siesta: 4 -118089.8516 -118089.8477 -118089.8477 0.0008 -4.1506 Dipole moment in unit cell = 0.0000 -0.0000 -4.8106 D Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e siesta: 5 -118089.8516 -118089.8479 -118089.8479 0.0008 -4.1507 Dipole moment in unit cell = 0.0000 -0.0000 -4.7828 D Electric field for dipole correction = -0.000000 0.000000 0.001322 Ry/Bohr/e siesta: 6 -118089.8517 -118089.8510 -118089.8510 0.0003 -4.1536 Dipole moment in unit cell = 0.0000 -0.0000 -4.7910 D Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e siesta: E_KS(eV) = -118089.8512 siesta: Atomic forces (eV/Ang): 1 -0.048355 0.023253 0.001740 2 -0.034847 0.006355 0.035845 3 0.007487 0.002807 -0.023846 4 0.045219 -0.006885 0.004825 5 0.012414 -0.042799 0.011514 6 -0.046819 -0.017818 -0.015868 7 0.013247 0.020465 -0.017211 8 0.000103 0.002774 0.041855 9 -0.015205 -0.010790 -0.014719 10 0.020529 0.014394 0.040129 11 -0.007623 0.050604 0.014853 12 -0.012271 -0.004158 0.010988 13 0.012261 0.039808 -0.006076 14 -0.040865 -0.030085 0.056892 15 0.009614 -0.030741 -0.020350 16 0.017668 -0.038196 0.160957 17 0.023739 0.015170 0.018003 18 0.000972 -0.028898 -0.012736 19 0.010973 0.032224 -0.006946 20 0.042566 -0.012929 -0.003530 21 -0.000168 0.009601 0.003810 22 -0.032743 -0.009217 0.009228 23 -0.022831 -0.027698 -0.034501 24 0.002434 -0.017787 0.044165 25 -0.018363 0.015505 0.018032 26 0.013278 -0.043904 0.010168 27 0.027351 0.008382 0.023748 28 -0.025552 -0.088479 -0.010592 29 -0.008245 -0.015193 0.006830 30 0.001736 0.000954 -0.007695 31 -0.013790 -0.020823 0.003822 32 -0.050354 -0.023644 0.000241 33 0.003594 -0.007084 -0.009750 34 0.041992 -0.009506 -0.013290 35 -0.014944 -0.036566 0.000198 36 0.003074 -0.058908 0.031275 37 -0.004986 -0.013140 0.012498 38 0.018838 -0.031828 0.037832 39 -0.006880 -0.031230 0.012918 40 -0.014155 -0.024850 -0.007261 41 0.013892 -0.008928 -0.030732 42 0.012720 -0.021969 -0.001353 43 -0.021340 0.004096 -0.033871 44 -0.031795 0.025596 -0.008493 45 0.004674 0.029019 -0.050523 46 0.013260 0.020515 -0.015715 47 0.030118 0.023233 -0.027154 48 0.053044 -0.045629 0.031723 49 -0.003736 -0.032496 0.580054 50 -0.003421 -0.039830 0.348150 51 -0.030341 -0.038440 0.082032 52 -0.001037 0.022119 0.885146 53 0.031950 -0.048172 0.141982 54 0.011041 0.021826 0.888759 55 -0.059419 0.124396 0.518038 56 0.143841 -0.019033 0.378773 57 0.059783 0.124099 0.630783 58 -0.150316 -0.025051 0.372993 59 0.005508 -0.053354 0.734890 60 -0.001689 -0.008635 0.047353 61 0.018341 -0.047569 0.013767 62 -0.002301 0.053466 -0.186277 63 -0.048263 -0.128691 -0.111428 64 -0.001568 0.064907 -0.028650 65 0.036579 -0.113265 -0.088117 66 0.011536 0.075568 -0.022648 67 0.005444 -0.103137 -0.192511 68 0.000133 0.114992 -0.132652 69 0.020842 -0.088248 -0.271700 70 0.075056 0.090870 -0.159712 71 -0.022436 -0.047354 -0.283009 72 -0.072113 0.098777 -0.163867 73 -0.002614 0.030409 0.050038 74 -0.001303 -0.021690 0.054114 75 0.014046 0.034224 0.014466 76 0.010228 -0.010679 0.063546 77 -0.006982 0.031094 0.003567 78 -0.004107 -0.013803 0.056132 79 0.000134 0.014376 0.101785 80 0.000852 -0.017206 0.024064 81 -0.007171 0.014108 0.100798 82 -0.007551 -0.012458 0.043944 83 0.009610 0.008889 0.111865 84 0.008508 -0.015015 0.051549 85 0.014529 0.012551 0.048325 86 0.000872 0.061283 0.047484 87 -0.004221 0.012060 0.062521 88 -0.003468 0.068918 0.055055 89 -0.012412 0.010111 0.047700 90 -0.000378 0.060238 0.052302 91 0.002018 -0.009878 -0.149468 92 0.007272 -0.024205 -0.119003 93 0.002282 -0.007405 -0.159386 94 0.001475 -0.036829 -0.131961 95 -0.005228 -0.011184 -0.156831 96 -0.009279 -0.021199 -0.116407 97 0.000709 0.030048 0.166963 98 0.001069 0.012355 0.168201 99 -0.003043 0.029927 0.171417 100 -0.000409 0.015164 0.170278 101 0.002865 0.028848 0.171981 102 0.000987 0.014594 0.170768 103 0.001816 -0.021426 0.036331 104 0.001948 -0.016903 0.024309 105 -0.000375 -0.021168 0.035649 106 0.001019 -0.017535 0.016967 107 -0.001054 -0.019889 0.036320 108 -0.001769 -0.017113 0.019883 109 -0.001978 -0.173987 -0.171596 110 -0.000618 -0.160853 -0.176209 111 0.001590 -0.173149 -0.171435 112 0.000507 -0.160388 -0.175882 113 -0.000696 -0.170621 -0.175314 114 -0.000815 -0.161696 -0.175984 115 -0.000099 0.063618 -0.208892 116 0.000885 0.073006 -0.203441 117 -0.000487 0.063422 -0.208099 118 -0.002521 0.071145 -0.204455 119 0.000282 0.059779 -0.208609 120 -0.000235 0.073169 -0.201526 121 0.000370 0.068689 -0.342210 122 0.000087 0.064297 -0.340104 123 -0.000027 0.069129 -0.336550 124 0.000252 0.065786 -0.336363 125 -0.000426 0.068112 -0.350167 126 -0.000122 0.062944 -0.351487 127 0.000085 -0.029617 -0.204007 128 0.000008 -0.030290 -0.206580 129 0.000027 -0.030474 -0.209004 130 -0.000040 -0.030582 -0.208708 131 -0.000097 -0.028504 -0.195701 132 -0.000034 -0.028690 -0.194981 133 0.047336 -0.021470 0.036801 134 -0.050792 0.027261 0.003377 ---------------------------------------- Tot 0.011394 -0.613534 0.082161 ---------------------------------------- Max 0.888759 Res 0.124244 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.160957 constrained Stress-tensor-Voigt (kbar): -19.29 -17.46 -7.86 -0.02 -0.39 0.08 (Free)E + p*V (eV/cell) -118040.6541 Target enthalpy (eV/cell) -118089.8512 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 2.029 0.465 0.037 0.189 0.248 0.206 0.117 0.070 0.111 0.142 0.113 0.060 0.119 0.152 134 2.086 0.515 0.035 0.213 0.246 0.202 0.115 0.072 0.114 0.146 0.104 0.069 0.113 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.767 1.795 -0.015 1.751 1.754 1.731 -0.095 -0.084 -0.097 0.006 0.004 0.003 0.005 0.006 2 6.795 1.839 -0.030 1.656 1.929 1.679 -0.077 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.747 1.814 -0.018 1.732 1.735 1.724 -0.093 -0.080 -0.095 0.006 0.004 0.003 0.006 0.008 4 6.771 1.871 -0.039 1.699 1.827 1.668 -0.087 -0.129 -0.071 0.007 0.007 0.006 0.007 0.005 5 6.753 1.818 -0.020 1.736 1.738 1.726 -0.095 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 6 6.774 1.872 -0.039 1.701 1.825 1.670 -0.087 -0.129 -0.072 0.007 0.007 0.007 0.007 0.005 7 6.755 1.824 -0.024 1.757 1.746 1.706 -0.107 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.782 1.866 -0.038 1.653 1.846 1.717 -0.074 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.771 1.796 -0.016 1.759 1.755 1.729 -0.096 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 10 6.796 1.840 -0.030 1.657 1.926 1.680 -0.078 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 11 6.777 1.862 -0.036 1.691 1.858 1.663 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.782 1.824 -0.026 1.757 1.747 1.736 -0.110 -0.084 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.810 1.858 -0.043 1.790 1.711 1.768 -0.109 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.783 1.861 -0.039 1.732 1.757 1.736 -0.095 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 27 6.807 1.858 -0.042 1.787 1.711 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.785 1.861 -0.040 1.735 1.756 1.739 -0.096 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.786 1.734 1.764 -0.111 -0.098 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.798 1.860 -0.041 1.747 1.750 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.784 1.861 -0.040 1.759 1.733 1.736 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.819 1.861 -0.045 1.767 1.734 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.786 1.861 -0.040 1.759 1.736 1.736 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.819 1.861 -0.045 1.768 1.732 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.819 1.862 -0.046 1.789 1.726 1.767 -0.111 -0.097 -0.105 0.007 0.007 0.006 0.008 0.007 36 6.782 1.858 -0.038 1.739 1.723 1.770 -0.097 -0.101 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.769 1.755 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 51 6.835 1.854 -0.043 1.780 1.756 1.773 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.757 1.752 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.778 1.757 1.771 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.824 1.855 -0.043 1.767 1.754 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.763 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.823 1.856 -0.043 1.768 1.756 1.767 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.762 1.755 1.762 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.833 1.855 -0.044 1.771 1.762 1.773 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.746 1.771 -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 1.770 -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 11.139 0.318 0.257 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.210 14 11.204 0.359 0.234 1.972 1.981 1.973 1.982 1.974 0.006 0.003 0.007 0.004 0.007 0.231 0.231 0.241 15 11.143 0.318 0.259 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.213 16 11.204 0.355 0.235 1.972 1.981 1.974 1.982 1.974 0.006 0.004 0.007 0.004 0.006 0.231 0.232 0.242 17 11.177 0.308 0.302 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.207 18 11.188 0.365 0.228 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.235 0.254 19 11.196 0.390 0.211 1.974 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.231 0.211 20 11.172 0.304 0.312 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.200 0.232 0.230 21 11.192 0.387 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.236 0.230 0.213 22 11.176 0.300 0.315 1.976 1.977 1.966 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.202 0.232 0.231 23 11.171 0.330 0.296 1.982 1.963 1.965 1.980 1.970 0.006 0.008 0.009 0.008 0.004 0.225 0.230 0.195 24 11.216 0.380 0.232 1.971 1.983 1.976 1.978 1.974 0.005 0.004 0.008 0.006 0.006 0.201 0.236 0.256 37 11.196 0.386 0.207 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.227 38 11.213 0.369 0.225 1.978 1.979 1.975 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.236 0.238 39 11.170 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.232 0.432 0.188 1.977 1.980 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.236 41 11.170 0.340 0.231 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.234 0.435 0.186 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.236 43 11.192 0.377 0.215 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.228 0.235 44 11.217 0.371 0.226 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.232 45 11.219 0.390 0.214 1.978 1.980 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.175 0.337 0.236 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.228 47 11.196 0.384 0.211 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.218 0.374 0.224 1.977 1.978 1.974 1.979 1.977 0.005 0.006 0.006 0.005 0.005 0.239 0.236 0.232 61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.227 0.230 62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.331 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 70 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 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 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 0.230 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 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 0.232 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 368 MB siesta: ============================== Begin CG move = 58 ============================== outcoor: Atomic coordinates (fractional): 0.46431280 0.42660740 0.37966738 2 1 O 0.49095564 0.91114047 0.37964450 2 2 O 0.97376581 0.18125617 0.38213807 2 3 O 0.98362057 0.65953334 0.38256325 2 4 O 0.66632152 0.17976360 0.38216881 2 5 O 0.65194091 0.65960514 0.38275317 2 6 O 0.81720217 0.39433882 0.38425655 2 7 O 0.82042935 0.92283310 0.38254525 2 8 O 0.17296041 0.42718173 0.38013320 2 9 O 0.14850357 0.91168034 0.38011138 2 10 O 0.31861290 0.16133917 0.38269558 2 11 O 0.31838936 0.65250320 0.37913493 2 12 O 0.62972657 0.34772793 0.36468371 3 13 Zn 0.66128816 0.82913278 0.37237267 3 14 Zn 1.00524758 0.35576624 0.36507567 3 15 Zn 0.98008985 0.82945406 0.37183120 3 16 Zn 0.31727946 0.30106004 0.36159586 3 17 Zn 0.31877846 0.84015275 0.36985962 3 18 Zn 0.48476253 0.07746911 0.37152068 3 19 Zn 0.50629766 0.61619314 0.35931821 3 20 Zn 0.15094390 0.07793242 0.37160776 3 21 Zn 0.12999854 0.61616573 0.35938714 3 22 Zn 0.81804498 0.05931537 0.36044441 3 23 Zn 0.81747227 0.58731342 0.36951531 3 24 Zn 0.64950729 0.33206852 0.32422773 2 25 O 0.65336608 0.83038323 0.32552751 2 26 O 0.98596988 0.33357094 0.32459406 2 27 O 0.98283855 0.83218347 0.32567047 2 28 O 0.31732806 0.32828773 0.32174972 2 29 O 0.31782702 0.82901802 0.32576908 2 30 O 0.48567009 0.08382382 0.32621455 2 31 O 0.48681861 0.58512627 0.32008865 2 32 O 0.15051462 0.08346702 0.32638480 2 33 O 0.14823156 0.58529900 0.32009801 2 34 O 0.81760980 0.08730100 0.32091586 2 35 O 0.81810848 0.57894534 0.32549997 2 36 O 0.81782653 0.41446971 0.30924637 3 37 Zn 0.81737628 0.91201984 0.30933143 3 38 Zn 0.15126278 0.41393903 0.30841770 3 39 Zn 0.15061242 0.91339868 0.31139425 3 40 Zn 0.48392779 0.41375194 0.30862810 3 41 Zn 0.48553965 0.91308817 0.31150122 3 42 Zn 0.64242299 0.16349999 0.30802282 3 43 Zn 0.66124517 0.67115739 0.30786893 3 44 Zn 0.31764560 0.15370482 0.30888953 3 45 Zn 0.31749397 0.67157551 0.30725872 3 46 Zn 0.99302675 0.16377571 0.30873800 3 47 Zn 0.97399693 0.67195551 0.30792162 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 0.31938466 0.50432469 0.38922787 1 133 Al 0.82007040 0.24246785 0.39363334 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 59 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.7638 D Electric field for dipole correction = -0.000000 0.000000 0.001317 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8451 -118089.7688 -118089.7688 0.0126 -4.1498 Dipole moment in unit cell = 0.0000 -0.0000 -4.8333 D Electric field for dipole correction = -0.000000 0.000000 0.001336 Ry/Bohr/e siesta: 2 -118089.8471 -118089.8406 -118089.8406 0.0057 -4.1450 Dipole moment in unit cell = 0.0000 -0.0000 -4.8081 D Electric field for dipole correction = -0.000000 0.000000 0.001329 Ry/Bohr/e siesta: 3 -118089.8439 -118089.8163 -118089.8163 0.0043 -4.1469 Dipole moment in unit cell = 0.0000 -0.0000 -4.7964 D Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e siesta: 4 -118089.8433 -118089.8371 -118089.8371 0.0013 -4.1512 Dipole moment in unit cell = 0.0000 -0.0000 -4.7962 D Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e siesta: 5 -118089.8432 -118089.8375 -118089.8375 0.0013 -4.1512 Dipole moment in unit cell = 0.0000 -0.0000 -4.7850 D Electric field for dipole correction = -0.000000 0.000000 0.001323 Ry/Bohr/e siesta: 6 -118089.8431 -118089.8422 -118089.8422 0.0004 -4.1514 Dipole moment in unit cell = 0.0000 -0.0000 -4.7914 D Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e siesta: E_KS(eV) = -118089.8424 siesta: Atomic forces (eV/Ang): 1 0.048794 -0.041672 -0.041869 2 0.005740 0.032124 0.054619 3 -0.045885 0.013206 -0.012191 4 0.064841 -0.032191 -0.018177 5 0.023880 -0.060071 0.030754 6 -0.080581 -0.043589 -0.037823 7 0.016474 0.073672 -0.013547 8 0.008867 -0.013981 0.055108 9 0.042472 0.013110 -0.021181 10 -0.014454 0.045773 0.061157 11 -0.017840 0.069074 0.028915 12 -0.018943 -0.055620 0.025798 13 -0.034695 0.059632 -0.001007 14 -0.118392 0.006388 -0.190536 15 0.010723 -0.043135 -0.029505 16 0.033228 -0.047436 -0.016515 17 0.031654 0.030978 -0.013531 18 0.008740 -0.062025 -0.027900 19 0.008541 -0.013350 -0.004697 20 0.028771 -0.023247 0.015647 21 0.010200 -0.016308 0.008371 22 -0.007996 -0.047052 -0.002838 23 -0.031578 -0.008937 -0.040329 24 0.019312 -0.051792 0.047436 25 -0.046132 0.003305 0.025032 26 0.021687 -0.005546 0.009216 27 0.050036 -0.015897 0.042717 28 -0.047323 -0.124592 -0.047847 29 0.009694 -0.059354 -0.000271 30 0.002241 -0.020784 -0.034105 31 -0.009335 -0.038864 -0.012610 32 -0.068136 -0.062358 -0.052401 33 -0.004613 -0.026885 -0.020922 34 0.076334 -0.055862 -0.034049 35 -0.021914 -0.048500 -0.049177 36 -0.034633 -0.094604 0.039696 37 -0.015149 0.017039 0.031711 38 0.043976 -0.056240 0.063464 39 -0.048577 0.017225 0.009474 40 -0.015363 -0.028574 0.008202 41 0.048467 0.023358 -0.053389 42 -0.004178 -0.013157 0.015696 43 -0.019338 -0.017480 -0.047718 44 -0.013663 -0.022168 -0.007137 45 0.022102 0.019808 -0.088607 46 0.024319 0.051477 0.037941 47 0.026528 0.021251 -0.029367 48 0.052784 -0.061924 0.082887 49 -0.002080 -0.025432 0.560982 50 -0.001980 -0.040479 0.358553 51 -0.027908 -0.030772 0.103741 52 -0.005132 0.021107 0.885808 53 0.027936 -0.043992 0.170652 54 0.015278 0.020956 0.892570 55 -0.056876 0.123867 0.538607 56 0.146057 -0.018603 0.388968 57 0.058459 0.124369 0.632772 58 -0.147096 -0.017886 0.324442 59 0.003463 -0.049709 0.755334 60 -0.004341 -0.012314 0.040365 61 0.014644 -0.044399 0.014134 62 -0.013778 0.049332 -0.189085 63 -0.047702 -0.127054 -0.103929 64 0.003568 0.062782 -0.028463 65 0.040168 -0.112172 -0.085852 66 0.017320 0.067804 -0.028503 67 0.006163 -0.105377 -0.191363 68 0.002810 0.120909 -0.128724 69 0.022100 -0.087701 -0.268689 70 0.076818 0.102462 -0.166166 71 -0.024331 -0.049867 -0.278667 72 -0.076035 0.098302 -0.164324 73 -0.001776 0.029712 0.049578 74 0.000531 -0.020649 0.055751 75 0.013909 0.033953 0.012475 76 0.009618 -0.010147 0.063342 77 -0.007702 0.030708 0.002768 78 -0.005383 -0.012270 0.058836 79 -0.000309 0.015201 0.100231 80 0.000185 -0.018326 0.024468 81 -0.007075 0.014665 0.100963 82 -0.007733 -0.013942 0.045942 83 0.009981 0.009789 0.110856 84 0.009405 -0.015245 0.050442 85 0.014602 0.012197 0.048324 86 0.000511 0.061420 0.044999 87 -0.003709 0.012055 0.063491 88 -0.002398 0.069245 0.054266 89 -0.012997 0.009950 0.048759 90 -0.001051 0.060897 0.052723 91 0.002628 -0.011292 -0.149571 92 0.007848 -0.023301 -0.119101 93 0.001776 -0.008360 -0.159514 94 0.000429 -0.036260 -0.132232 95 -0.005345 -0.011769 -0.156454 96 -0.008814 -0.020364 -0.115880 97 0.000570 0.030054 0.166485 98 0.000815 0.012304 0.168456 99 -0.003046 0.029996 0.171292 100 -0.000322 0.015169 0.170803 101 0.002998 0.028914 0.171604 102 0.001154 0.014470 0.170836 103 0.001948 -0.021191 0.036418 104 0.002156 -0.017085 0.024300 105 -0.000372 -0.020973 0.035396 106 0.000953 -0.017775 0.016714 107 -0.001166 -0.019572 0.036465 108 -0.001904 -0.017362 0.020014 109 -0.001990 -0.173927 -0.171353 110 -0.000540 -0.161055 -0.176265 111 0.001722 -0.172981 -0.171280 112 0.000620 -0.160494 -0.176156 113 -0.000810 -0.170528 -0.175193 114 -0.001005 -0.161788 -0.176172 115 -0.000119 0.063474 -0.208926 116 0.000827 0.073240 -0.203583 117 -0.000618 0.063281 -0.208005 118 -0.002615 0.071313 -0.204353 119 0.000436 0.059606 -0.208481 120 -0.000086 0.073373 -0.201544 121 0.000366 0.068735 -0.342156 122 0.000052 0.064249 -0.339958 123 -0.000027 0.069207 -0.336464 124 0.000290 0.065747 -0.336193 125 -0.000457 0.068193 -0.350081 126 -0.000147 0.062900 -0.351308 127 0.000087 -0.029631 -0.204142 128 0.000005 -0.030327 -0.206702 129 0.000029 -0.030480 -0.209136 130 -0.000034 -0.030613 -0.208830 131 -0.000101 -0.028506 -0.195834 132 -0.000037 -0.028718 -0.195103 133 -0.063309 0.027347 0.038247 134 -0.030044 0.004710 0.002479 ---------------------------------------- Tot -0.037379 -0.958500 -0.394487 ---------------------------------------- Max 0.892570 Res 0.126047 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.190536 constrained Stress-tensor-Voigt (kbar): -19.31 -17.33 -7.78 -0.01 -0.32 0.10 (Free)E + p*V (eV/cell) -118040.8485 Target enthalpy (eV/cell) -118089.8424 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 2.031 0.465 0.037 0.189 0.249 0.206 0.117 0.070 0.111 0.142 0.113 0.059 0.120 0.153 134 2.086 0.515 0.035 0.213 0.246 0.202 0.115 0.072 0.114 0.146 0.104 0.069 0.113 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.768 1.795 -0.015 1.751 1.754 1.733 -0.095 -0.083 -0.098 0.006 0.004 0.003 0.005 0.006 2 6.796 1.838 -0.030 1.657 1.931 1.678 -0.078 -0.150 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.746 1.814 -0.018 1.732 1.735 1.722 -0.093 -0.080 -0.094 0.006 0.004 0.003 0.006 0.008 4 6.772 1.872 -0.039 1.698 1.827 1.670 -0.087 -0.129 -0.072 0.007 0.007 0.006 0.007 0.005 5 6.753 1.818 -0.021 1.737 1.739 1.725 -0.096 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 6 6.774 1.873 -0.039 1.700 1.825 1.672 -0.086 -0.129 -0.073 0.007 0.007 0.007 0.007 0.005 7 6.757 1.825 -0.024 1.759 1.746 1.706 -0.108 -0.086 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.783 1.865 -0.038 1.654 1.847 1.717 -0.075 -0.134 -0.086 0.005 0.006 0.006 0.007 0.007 9 6.769 1.795 -0.015 1.757 1.755 1.727 -0.096 -0.084 -0.097 0.006 0.004 0.003 0.005 0.006 10 6.797 1.839 -0.030 1.658 1.928 1.680 -0.078 -0.149 -0.078 0.006 0.006 0.003 0.006 0.006 11 6.778 1.862 -0.036 1.690 1.859 1.664 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.782 1.824 -0.026 1.756 1.748 1.736 -0.109 -0.085 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.810 1.858 -0.043 1.790 1.712 1.768 -0.109 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.780 1.862 -0.039 1.730 1.756 1.734 -0.095 -0.107 -0.094 0.006 0.007 0.006 0.007 0.006 27 6.807 1.858 -0.042 1.787 1.711 1.767 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.781 1.861 -0.039 1.735 1.753 1.736 -0.096 -0.106 -0.094 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.786 1.734 1.763 -0.111 -0.098 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.798 1.860 -0.041 1.748 1.750 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.784 1.861 -0.040 1.760 1.734 1.736 -0.102 -0.103 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.819 1.861 -0.045 1.768 1.733 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.786 1.861 -0.040 1.760 1.735 1.736 -0.101 -0.104 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.818 1.861 -0.045 1.768 1.731 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.819 1.862 -0.046 1.790 1.725 1.767 -0.111 -0.097 -0.105 0.007 0.007 0.006 0.008 0.007 36 6.782 1.858 -0.038 1.739 1.722 1.771 -0.097 -0.101 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.824 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.769 1.755 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 51 6.835 1.854 -0.043 1.779 1.756 1.773 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.833 1.854 -0.043 1.778 1.757 1.771 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.824 1.855 -0.043 1.767 1.754 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.768 1.757 1.767 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.769 1.756 1.768 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.762 1.755 1.762 -0.102 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.834 1.855 -0.044 1.772 1.762 1.773 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.771 -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 1.770 -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 11.139 0.318 0.257 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.211 14 11.203 0.362 0.233 1.971 1.982 1.972 1.983 1.973 0.006 0.003 0.006 0.004 0.007 0.230 0.230 0.240 15 11.143 0.319 0.259 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.213 16 11.203 0.357 0.234 1.971 1.981 1.973 1.982 1.974 0.006 0.004 0.007 0.004 0.007 0.231 0.232 0.242 17 11.178 0.309 0.302 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.207 18 11.186 0.362 0.228 1.970 1.985 1.974 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.235 0.254 19 11.194 0.389 0.212 1.974 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.231 0.212 20 11.171 0.304 0.311 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.199 0.231 0.229 21 11.191 0.385 0.211 1.975 1.982 1.975 1.983 1.969 0.007 0.005 0.008 0.004 0.007 0.236 0.230 0.213 22 11.175 0.302 0.314 1.976 1.977 1.966 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.202 0.232 0.231 23 11.169 0.329 0.297 1.982 1.962 1.965 1.980 1.970 0.006 0.008 0.009 0.008 0.004 0.224 0.230 0.195 24 11.216 0.380 0.232 1.971 1.983 1.976 1.977 1.974 0.005 0.004 0.008 0.006 0.006 0.201 0.237 0.256 37 11.194 0.384 0.208 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.227 38 11.216 0.371 0.225 1.978 1.979 1.975 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.232 0.236 0.239 39 11.171 0.340 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.233 0.433 0.187 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.232 0.226 0.236 41 11.171 0.342 0.230 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.235 0.438 0.185 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.005 0.006 0.233 0.226 0.236 43 11.192 0.377 0.214 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.228 0.235 44 11.217 0.371 0.226 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.240 0.236 0.232 45 11.219 0.391 0.214 1.978 1.980 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.176 0.339 0.235 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.228 47 11.196 0.384 0.210 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.217 0.373 0.224 1.977 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.232 61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.227 0.230 62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.331 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.231 65 11.178 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 70 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 0.230 0.232 0.230 71 11.172 0.339 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 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 0.230 0.232 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 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 0.232 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 368 MB siesta: ============================== Begin CG move = 59 ============================== outcoor: Atomic coordinates (fractional): 0.46431747 0.42609870 0.37961224 2 1 O 0.49096080 0.91105938 0.37973221 2 2 O 0.97325312 0.18123080 0.38216385 2 3 O 0.98385339 0.65947183 0.38238195 2 4 O 0.66647259 0.17966984 0.38226628 2 5 O 0.65170290 0.65969725 0.38257092 2 6 O 0.81726868 0.39477650 0.38431246 2 7 O 0.82006573 0.92214227 0.38231232 2 8 O 0.17321602 0.42698163 0.38005505 2 9 O 0.14795746 0.91157525 0.38007748 2 10 O 0.31849605 0.16150344 0.38271023 2 11 O 0.31834428 0.65213896 0.37919504 2 12 O 0.62961497 0.34767461 0.36471961 3 13 Zn 0.66071784 0.82915562 0.37175502 3 14 Zn 1.00522963 0.35569226 0.36509365 3 15 Zn 0.97977073 0.82936265 0.37136361 3 16 Zn 0.31735977 0.30103409 0.36151056 3 17 Zn 0.31866026 0.83999259 0.36989149 3 18 Zn 0.48462267 0.07724563 0.37155642 3 19 Zn 0.50599932 0.61592780 0.35927190 3 20 Zn 0.15101579 0.07781258 0.37162038 3 21 Zn 0.13033031 0.61580361 0.35932788 3 22 Zn 0.81792626 0.05958557 0.36049714 3 23 Zn 0.81747905 0.58709882 0.36956437 3 24 Zn 0.64925631 0.33155305 0.32426232 2 25 O 0.65326983 0.83041793 0.32537690 2 26 O 0.98607324 0.33298670 0.32464570 2 27 O 0.98279360 0.83156572 0.32549583 2 28 O 0.31748284 0.32779767 0.32165533 2 29 O 0.31778563 0.82874157 0.32577627 2 30 O 0.48565894 0.08341658 0.32618688 2 31 O 0.48671784 0.58471701 0.31999876 2 32 O 0.15053487 0.08298608 0.32634428 2 33 O 0.14874013 0.58457574 0.32005225 2 34 O 0.81753554 0.08700090 0.32085162 2 35 O 0.81766106 0.57839598 0.32552181 2 36 O 0.81773241 0.41408004 0.30928196 3 37 Zn 0.81754245 0.91194844 0.30931757 3 38 Zn 0.15110462 0.41365784 0.30837608 3 39 Zn 0.15067498 0.91325441 0.31137889 3 40 Zn 0.48409521 0.41364255 0.30857805 3 41 Zn 0.48524082 0.91309500 0.31147285 3 42 Zn 0.64235273 0.16321139 0.30796291 3 43 Zn 0.66129301 0.67082487 0.30783154 3 44 Zn 0.31773216 0.15356636 0.30882271 3 45 Zn 0.31760225 0.67157899 0.30728451 3 46 Zn 0.99302301 0.16350463 0.30874060 3 47 Zn 0.97402289 0.67138002 0.30806761 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 0.31925541 0.50406517 0.38926162 1 133 Al 0.81999128 0.24282102 0.39371056 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 60 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.7722 D Electric field for dipole correction = -0.000000 0.000000 0.001319 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8532 -118089.9148 -118089.9148 0.0189 -4.1577 Dipole moment in unit cell = 0.0000 -0.0000 -4.9281 D Electric field for dipole correction = -0.000000 0.000000 0.001362 Ry/Bohr/e siesta: 2 -118089.8546 -118089.8490 -118089.8490 0.0056 -4.1343 Dipole moment in unit cell = 0.0000 -0.0000 -4.8662 D Electric field for dipole correction = -0.000000 0.000000 0.001345 Ry/Bohr/e siesta: 3 -118089.8520 -118089.8738 -118089.8738 0.0069 -4.1434 Dipole moment in unit cell = 0.0000 -0.0000 -4.7618 D Electric field for dipole correction = -0.000000 0.000000 0.001316 Ry/Bohr/e siesta: 4 -118089.8522 -118089.8571 -118089.8571 0.0017 -4.1543 Dipole moment in unit cell = 0.0000 -0.0000 -4.7536 D Electric field for dipole correction = -0.000000 0.000000 0.001314 Ry/Bohr/e siesta: 5 -118089.8522 -118089.8563 -118089.8563 0.0014 -4.1553 Dipole moment in unit cell = 0.0000 -0.0000 -4.8037 D Electric field for dipole correction = -0.000000 0.000000 0.001328 Ry/Bohr/e siesta: 6 -118089.8518 -118089.8521 -118089.8521 0.0004 -4.1495 Dipole moment in unit cell = 0.0000 -0.0000 -4.7946 D Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e siesta: E_KS(eV) = -118089.8519 siesta: Atomic forces (eV/Ang): 1 -0.034385 0.013143 -0.004222 2 -0.029792 0.011668 0.041408 3 -0.002519 0.003814 -0.023383 4 0.049152 -0.010961 0.001214 5 0.015549 -0.046182 0.014111 6 -0.053481 -0.022497 -0.019682 7 0.014183 0.026730 -0.017719 8 0.001827 -0.001410 0.046938 9 -0.006018 -0.007298 -0.017197 10 0.016059 0.019740 0.044112 11 -0.009481 0.052177 0.016643 12 -0.012846 -0.010181 0.014589 13 0.004982 0.043917 -0.006638 14 -0.053239 -0.023478 0.011095 15 0.010430 -0.029668 -0.021357 16 0.015793 -0.038633 0.131933 17 0.023680 0.019348 0.015585 18 0.002127 -0.033983 -0.017052 19 0.007951 0.024526 -0.008752 20 0.041333 -0.015774 -0.002109 21 0.001627 0.006152 0.004250 22 -0.030023 -0.015092 0.005603 23 -0.023708 -0.022619 -0.033790 24 0.003697 -0.021447 0.044995 25 -0.021892 0.013072 0.020694 26 0.013884 -0.037509 0.013773 27 0.029862 0.003318 0.027714 28 -0.028126 -0.096293 -0.014339 29 -0.005387 -0.023790 0.007181 30 0.001547 -0.002371 -0.010044 31 -0.013086 -0.024302 0.003451 32 -0.052708 -0.030619 -0.007327 33 0.002393 -0.010566 -0.009310 34 0.048534 -0.017440 -0.016394 35 -0.016396 -0.038074 -0.007075 36 -0.002791 -0.065623 0.032420 37 -0.005897 -0.012874 0.015698 38 0.022687 -0.034469 0.042420 39 -0.016230 -0.021029 0.010156 40 -0.013764 -0.023616 -0.005174 41 0.017883 -0.002493 -0.030948 42 0.010294 -0.020156 0.001302 43 -0.020648 0.003229 -0.038393 44 -0.028818 0.021046 -0.008518 45 0.008037 0.031534 -0.052516 46 0.014883 0.026723 -0.007272 47 0.029216 0.021629 -0.027963 48 0.049665 -0.046381 0.042909 49 -0.003071 -0.031405 0.576637 50 -0.003211 -0.039943 0.349426 51 -0.030542 -0.036868 0.085401 52 -0.001596 0.021802 0.884975 53 0.031548 -0.047432 0.146203 54 0.011582 0.021556 0.889081 55 -0.058326 0.125171 0.520971 56 0.143883 -0.019317 0.380409 57 0.059250 0.125088 0.630611 58 -0.149267 -0.023957 0.364460 59 0.004848 -0.052707 0.738000 60 -0.002357 -0.009691 0.045708 61 0.017891 -0.047597 0.013701 62 -0.004000 0.053121 -0.186234 63 -0.048126 -0.128710 -0.110208 64 -0.000942 0.064812 -0.028821 65 0.036968 -0.113405 -0.087778 66 0.012482 0.074659 -0.023403 67 0.005672 -0.103416 -0.192659 68 0.000646 0.115948 -0.131876 69 0.021073 -0.088386 -0.271163 70 0.075214 0.092478 -0.160696 71 -0.022880 -0.047674 -0.282185 72 -0.072695 0.098912 -0.164165 73 -0.002481 0.030628 0.049954 74 -0.000953 -0.021968 0.054418 75 0.013781 0.034227 0.014156 76 0.010392 -0.010707 0.063521 77 -0.006891 0.031138 0.003417 78 -0.004602 -0.013700 0.056540 79 0.000015 0.014274 0.101547 80 0.000713 -0.017184 0.024192 81 -0.007253 0.014253 0.101097 82 -0.007425 -0.012591 0.044025 83 0.009808 0.008890 0.111957 84 0.008529 -0.015024 0.051211 85 0.014566 0.012415 0.048456 86 0.000769 0.061413 0.047289 87 -0.004132 0.011990 0.062886 88 -0.003307 0.069064 0.055215 89 -0.012540 0.009985 0.048056 90 -0.000426 0.060442 0.052691 91 0.002108 -0.010075 -0.149467 92 0.007392 -0.024080 -0.118939 93 0.002221 -0.007527 -0.159515 94 0.001278 -0.036760 -0.131828 95 -0.005261 -0.011255 -0.156709 96 -0.009206 -0.021100 -0.116224 97 0.000695 0.030121 0.166991 98 0.001051 0.012364 0.168311 99 -0.003068 0.029994 0.171450 100 -0.000351 0.015157 0.170462 101 0.002913 0.028949 0.171999 102 0.000950 0.014565 0.170883 103 0.001830 -0.021467 0.036397 104 0.001992 -0.016985 0.024424 105 -0.000373 -0.021194 0.035714 106 0.001011 -0.017647 0.017043 107 -0.001065 -0.019920 0.036415 108 -0.001796 -0.017228 0.019998 109 -0.001980 -0.173844 -0.171655 110 -0.000610 -0.160759 -0.176279 111 0.001604 -0.172987 -0.171504 112 0.000534 -0.160281 -0.175973 113 -0.000706 -0.170466 -0.175372 114 -0.000849 -0.161588 -0.176059 115 -0.000101 0.063491 -0.208970 116 0.000876 0.072961 -0.203507 117 -0.000510 0.063294 -0.208176 118 -0.002536 0.071081 -0.204488 119 0.000309 0.059645 -0.208696 120 -0.000209 0.073114 -0.201564 121 0.000369 0.068915 -0.340897 122 0.000098 0.064494 -0.338801 123 -0.000030 0.069349 -0.335244 124 0.000243 0.065990 -0.335066 125 -0.000429 0.068347 -0.348850 126 -0.000127 0.063139 -0.350175 127 0.000086 -0.029827 -0.205576 128 0.000007 -0.030512 -0.208141 129 0.000027 -0.030680 -0.210568 130 -0.000037 -0.030801 -0.210271 131 -0.000099 -0.028707 -0.197269 132 -0.000036 -0.028909 -0.196543 133 0.030953 -0.013916 0.034808 134 -0.046500 0.020025 0.002349 ---------------------------------------- Tot -0.008686 -0.658006 0.014953 ---------------------------------------- Max 0.889081 Res 0.124189 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.131933 constrained Stress-tensor-Voigt (kbar): -19.30 -17.44 -7.85 -0.02 -0.37 0.08 (Free)E + p*V (eV/cell) -118040.6766 Target enthalpy (eV/cell) -118089.8519 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 2.029 0.465 0.037 0.189 0.248 0.206 0.117 0.070 0.111 0.142 0.113 0.060 0.119 0.153 134 2.086 0.515 0.035 0.213 0.246 0.202 0.116 0.072 0.114 0.146 0.104 0.069 0.113 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.767 1.795 -0.015 1.751 1.754 1.731 -0.095 -0.084 -0.097 0.006 0.004 0.003 0.005 0.006 2 6.795 1.839 -0.030 1.656 1.929 1.678 -0.077 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.747 1.814 -0.018 1.732 1.735 1.724 -0.093 -0.080 -0.094 0.006 0.004 0.003 0.006 0.008 4 6.772 1.871 -0.039 1.699 1.827 1.668 -0.087 -0.129 -0.072 0.007 0.007 0.006 0.007 0.005 5 6.753 1.818 -0.021 1.736 1.738 1.726 -0.095 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 6 6.774 1.872 -0.039 1.701 1.825 1.670 -0.087 -0.129 -0.072 0.007 0.007 0.007 0.007 0.005 7 6.756 1.824 -0.024 1.758 1.746 1.706 -0.107 -0.085 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.782 1.866 -0.038 1.653 1.846 1.717 -0.074 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.771 1.795 -0.015 1.758 1.755 1.729 -0.096 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 10 6.796 1.840 -0.030 1.657 1.927 1.680 -0.078 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 11 6.777 1.862 -0.036 1.691 1.858 1.663 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.782 1.824 -0.026 1.757 1.747 1.736 -0.110 -0.084 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.810 1.858 -0.043 1.790 1.711 1.768 -0.109 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.782 1.861 -0.039 1.732 1.757 1.736 -0.095 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 27 6.807 1.858 -0.042 1.787 1.711 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.784 1.861 -0.039 1.735 1.755 1.738 -0.096 -0.106 -0.095 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.786 1.734 1.764 -0.111 -0.098 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.798 1.860 -0.041 1.747 1.750 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.784 1.861 -0.040 1.759 1.733 1.736 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.819 1.861 -0.045 1.767 1.734 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.786 1.861 -0.040 1.759 1.736 1.736 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.818 1.861 -0.045 1.768 1.732 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.819 1.862 -0.046 1.789 1.726 1.767 -0.111 -0.097 -0.105 0.007 0.007 0.006 0.008 0.007 36 6.782 1.858 -0.038 1.739 1.723 1.771 -0.097 -0.101 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.769 1.755 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 51 6.835 1.854 -0.043 1.780 1.756 1.773 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.757 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.778 1.757 1.771 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.824 1.855 -0.043 1.767 1.754 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.763 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.823 1.856 -0.043 1.768 1.756 1.767 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.042 1.762 1.755 1.762 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.833 1.855 -0.044 1.771 1.762 1.773 -0.107 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 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 1.749 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 1.746 1.771 -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 1.770 -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 11.139 0.318 0.257 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.210 14 11.203 0.359 0.234 1.972 1.981 1.973 1.982 1.974 0.006 0.003 0.007 0.004 0.007 0.231 0.231 0.241 15 11.143 0.318 0.259 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.213 16 11.203 0.355 0.235 1.972 1.981 1.974 1.982 1.974 0.006 0.004 0.007 0.004 0.006 0.231 0.232 0.242 17 11.177 0.309 0.302 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.207 18 11.188 0.364 0.228 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.235 0.254 19 11.195 0.390 0.211 1.974 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.231 0.211 20 11.172 0.304 0.312 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.200 0.232 0.230 21 11.192 0.386 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.236 0.230 0.213 22 11.176 0.301 0.315 1.976 1.977 1.966 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.202 0.232 0.231 23 11.170 0.330 0.296 1.982 1.963 1.965 1.980 1.970 0.006 0.008 0.009 0.008 0.004 0.224 0.230 0.195 24 11.216 0.380 0.232 1.971 1.983 1.976 1.978 1.974 0.005 0.004 0.008 0.006 0.006 0.201 0.236 0.256 37 11.195 0.386 0.208 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.227 38 11.213 0.369 0.225 1.978 1.979 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.236 0.238 39 11.170 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.232 0.432 0.188 1.977 1.980 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.236 41 11.170 0.340 0.231 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.234 0.436 0.186 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.236 43 11.192 0.377 0.215 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.224 0.228 0.235 44 11.217 0.371 0.226 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.232 45 11.219 0.390 0.214 1.978 1.980 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.175 0.338 0.236 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.228 47 11.196 0.384 0.211 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.218 0.374 0.224 1.977 1.978 1.974 1.979 1.977 0.005 0.006 0.006 0.005 0.005 0.239 0.236 0.232 61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.227 0.230 62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.331 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 70 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 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 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 0.230 0.231 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 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 0.232 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 cgvc: Finished line minimization 23. Mean atomic displacement = 0.0080 * Maximum dynamic memory allocated = 369 MB siesta: ============================== Begin CG move = 60 ============================== outcoor: Atomic coordinates (fractional): 0.46384687 0.42641903 0.37961850 2 1 O 0.49055271 0.91122354 0.37981781 2 2 O 0.97338512 0.18128409 0.38209108 2 3 O 0.98444839 0.65936229 0.38244412 2 4 O 0.66663568 0.17915465 0.38227352 2 5 O 0.65105054 0.65940157 0.38257584 2 6 O 0.81744059 0.39495029 0.38424551 2 7 O 0.82020863 0.92234977 0.38251718 2 8 O 0.17305098 0.42696034 0.38003304 2 9 O 0.14835374 0.91184256 0.38020998 2 10 O 0.31840462 0.16206658 0.38275131 2 11 O 0.31818366 0.65213686 0.37921572 2 12 O 0.62971914 0.34821076 0.36468968 3 13 Zn 0.66017660 0.82887083 0.37198599 3 14 Zn 1.00537775 0.35536576 0.36502899 3 15 Zn 0.98008972 0.82893589 0.37187873 3 16 Zn 0.31765675 0.30127109 0.36158117 3 17 Zn 0.31872763 0.83964307 0.36983418 3 18 Zn 0.48477651 0.07760790 0.37152071 3 19 Zn 0.50665999 0.61582753 0.35928111 3 20 Zn 0.15101465 0.07792415 0.37162799 3 21 Zn 0.12981309 0.61574280 0.35936254 3 22 Zn 0.81764135 0.05923067 0.36038696 3 23 Zn 0.81752729 0.58691507 0.36967238 3 24 Zn 0.64903910 0.33187475 0.32430809 2 25 O 0.65349046 0.82996352 0.32546370 2 26 O 0.98644708 0.33321547 0.32470528 2 27 O 0.98242448 0.83062852 0.32551300 2 28 O 0.31735913 0.32767561 0.32170574 2 29 O 0.31782016 0.82880326 0.32574627 2 30 O 0.48548403 0.08326161 0.32620536 2 31 O 0.48603149 0.58448806 0.32000775 2 32 O 0.15056095 0.08301730 0.32633178 2 33 O 0.14923721 0.58460437 0.32002194 2 34 O 0.81733597 0.08664846 0.32085298 2 35 O 0.81776816 0.57779894 0.32560402 2 36 O 0.81768250 0.41405437 0.30931365 3 37 Zn 0.81779803 0.91156438 0.30943891 3 38 Zn 0.15093453 0.41350063 0.30841756 3 39 Zn 0.15046692 0.91302222 0.31136962 3 40 Zn 0.48428485 0.41364859 0.30850904 3 41 Zn 0.48547822 0.91285465 0.31148564 3 42 Zn 0.64209384 0.16334318 0.30787660 3 43 Zn 0.66088436 0.67118140 0.30782021 3 44 Zn 0.31781372 0.15398384 0.30869974 3 45 Zn 0.31777016 0.67189358 0.30725612 3 46 Zn 0.99342278 0.16384813 0.30866274 3 47 Zn 0.97469200 0.67101879 0.30813843 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 0.31971961 0.50398497 0.38934654 1 133 Al 0.81938260 0.24294301 0.39369198 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 61 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.6637 D Electric field for dipole correction = -0.000000 0.000000 0.001289 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8558 -118089.7819 -118089.7819 0.0300 -4.1593 Dipole moment in unit cell = 0.0000 -0.0000 -5.2540 D Electric field for dipole correction = -0.000000 0.000000 0.001452 Ry/Bohr/e siesta: 2 -118089.8579 -118089.8452 -118089.8452 0.0085 -4.0950 Dipole moment in unit cell = 0.0000 -0.0000 -5.0023 D Electric field for dipole correction = -0.000000 0.000000 0.001383 Ry/Bohr/e siesta: 3 -118089.8524 -118089.8212 -118089.8212 0.0122 -4.1224 Dipole moment in unit cell = 0.0000 -0.0000 -4.8069 D Electric field for dipole correction = -0.000000 0.000000 0.001329 Ry/Bohr/e siesta: 4 -118089.8526 -118089.8438 -118089.8438 0.0032 -4.1471 Dipole moment in unit cell = 0.0000 -0.0000 -4.7699 D Electric field for dipole correction = -0.000000 0.000000 0.001318 Ry/Bohr/e siesta: 5 -118089.8528 -118089.8458 -118089.8458 0.0024 -4.1516 Dipole moment in unit cell = 0.0000 -0.0000 -4.8039 D Electric field for dipole correction = -0.000000 0.000000 0.001328 Ry/Bohr/e siesta: 6 -118089.8522 -118089.8509 -118089.8509 0.0007 -4.1464 Dipole moment in unit cell = 0.0000 -0.0000 -4.8027 D Electric field for dipole correction = -0.000000 0.000000 0.001327 Ry/Bohr/e siesta: 7 -118089.8523 -118089.8511 -118089.8511 0.0006 -4.1465 Dipole moment in unit cell = 0.0000 -0.0000 -4.7987 D Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e siesta: 8 -118089.8522 -118089.8515 -118089.8515 0.0003 -4.1464 Dipole moment in unit cell = 0.0000 -0.0000 -4.7988 D Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e siesta: E_KS(eV) = -118089.8520 siesta: Atomic forces (eV/Ang): 1 0.194565 -0.094464 -0.043929 2 -0.007671 0.032463 0.022807 3 -0.134809 0.061280 0.023668 4 -0.118093 -0.055551 0.083562 5 -0.046502 0.017473 -0.017434 6 0.129522 -0.014277 0.082777 7 -0.031749 0.006568 0.000564 8 -0.056925 -0.034286 -0.028212 9 0.091795 0.060369 0.020355 10 0.010396 -0.016943 0.012234 11 0.019678 -0.045295 0.031987 12 0.008398 -0.043117 0.011005 13 -0.034418 -0.042728 0.026837 14 0.066727 0.118049 -0.058844 15 0.016629 -0.012441 0.052982 16 0.026543 0.120105 -0.027971 17 -0.029035 0.010466 -0.070416 18 -0.026656 -0.012768 0.017176 19 -0.055847 -0.036334 0.012304 20 -0.186434 -0.045865 -0.121512 21 0.017521 0.008953 0.001712 22 0.165063 -0.070145 -0.100120 23 0.027231 -0.026980 0.020262 24 0.008722 0.017309 0.014178 25 0.001726 -0.040161 -0.015634 26 -0.020668 0.018678 0.031868 27 -0.046859 -0.031364 -0.048731 28 0.044296 -0.008733 0.029181 29 0.034170 0.008308 -0.022974 30 -0.001028 0.015717 0.002154 31 0.008511 -0.007152 -0.030622 32 0.026753 -0.004613 0.016367 33 0.010387 -0.023986 -0.033650 34 0.032906 -0.036369 0.040125 35 0.015655 0.032385 -0.083436 36 -0.037777 0.028604 0.021074 37 0.014645 -0.021446 -0.006357 38 0.003489 0.020213 -0.038300 39 0.055007 0.031345 -0.000805 40 -0.038221 0.004018 0.027465 41 -0.058407 -0.011098 -0.006628 42 -0.000314 0.024254 0.006028 43 0.008257 -0.034268 0.015460 44 0.050302 -0.121512 0.014609 45 -0.013158 -0.072970 0.029782 46 -0.013849 -0.037310 0.005232 47 -0.035668 -0.040002 0.022498 48 -0.074438 -0.038212 0.018498 49 -0.006604 -0.041422 0.588091 50 -0.007604 -0.039267 0.378296 51 -0.029387 -0.046265 0.096335 52 -0.000168 0.024675 0.881477 53 0.034106 -0.053307 0.120073 54 0.014575 0.021317 0.892766 55 -0.062032 0.133127 0.505208 56 0.137687 -0.022944 0.383891 57 0.058971 0.131134 0.618985 58 -0.149444 -0.031979 0.371139 59 0.008324 -0.046297 0.709403 60 0.003571 -0.005924 0.026288 61 0.019907 -0.065090 0.017764 62 0.005990 0.058609 -0.179266 63 -0.048540 -0.138830 -0.116656 64 -0.004427 0.069235 -0.031443 65 0.035130 -0.123733 -0.090960 66 0.006637 0.076026 -0.017361 67 -0.002553 -0.094499 -0.195897 68 -0.001762 0.114911 -0.132497 69 0.023190 -0.078356 -0.274578 70 0.067369 0.087205 -0.151769 71 -0.017067 -0.040635 -0.290481 72 -0.062562 0.105310 -0.164255 73 -0.003081 0.033544 0.051573 74 -0.003061 -0.023055 0.052794 75 0.013771 0.035892 0.018127 76 0.010753 -0.012130 0.064528 77 -0.006242 0.033041 0.006666 78 -0.002698 -0.014900 0.052864 79 0.001482 0.012793 0.103277 80 0.001514 -0.015942 0.023297 81 -0.007666 0.012439 0.100846 82 -0.006669 -0.011206 0.039435 83 0.008735 0.007568 0.114115 84 0.007047 -0.015030 0.049233 85 0.014125 0.013242 0.046815 86 0.001373 0.062007 0.049843 87 -0.004605 0.012644 0.060514 88 -0.004896 0.068846 0.055669 89 -0.011644 0.010136 0.045701 90 0.000542 0.060884 0.052350 91 0.001459 -0.007930 -0.148907 92 0.006078 -0.026618 -0.118588 93 0.003120 -0.006012 -0.159481 94 0.002289 -0.039019 -0.130392 95 -0.005502 -0.010334 -0.157847 96 -0.008910 -0.023495 -0.116479 97 0.000828 0.030032 0.167822 98 0.001377 0.012349 0.167911 99 -0.002965 0.029829 0.171883 100 -0.000459 0.014947 0.169492 101 0.002665 0.028915 0.172762 102 0.000757 0.014398 0.170482 103 0.001598 -0.021903 0.036455 104 0.001775 -0.016370 0.024112 105 -0.000315 -0.021565 0.036098 106 0.000988 -0.016997 0.017113 107 -0.000902 -0.020441 0.036269 108 -0.001558 -0.016560 0.019775 109 -0.001956 -0.174229 -0.172061 110 -0.000623 -0.160372 -0.176169 111 0.001428 -0.173455 -0.171849 112 0.000315 -0.160049 -0.175539 113 -0.000550 -0.170970 -0.175611 114 -0.000614 -0.161278 -0.175762 115 -0.000052 0.063819 -0.208918 116 0.000847 0.072685 -0.203157 117 -0.000352 0.063624 -0.208317 118 -0.002360 0.070915 -0.204390 119 0.000096 0.060028 -0.208811 120 -0.000353 0.072903 -0.201509 121 0.000353 0.068735 -0.341376 122 0.000097 0.064468 -0.339472 123 -0.000080 0.069176 -0.335754 124 0.000199 0.065955 -0.335778 125 -0.000377 0.068135 -0.349369 126 -0.000068 0.063119 -0.350897 127 0.000082 -0.029742 -0.204802 128 0.000011 -0.030372 -0.207396 129 0.000024 -0.030607 -0.209799 130 -0.000047 -0.030672 -0.209528 131 -0.000092 -0.028640 -0.196502 132 -0.000029 -0.028781 -0.195795 133 -0.241788 0.092555 0.004986 134 0.164409 -0.036533 -0.039543 ---------------------------------------- Tot -0.026705 -0.596417 -0.343270 ---------------------------------------- Max 0.892766 Res 0.127529 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.241788 constrained Stress-tensor-Voigt (kbar): -19.08 -17.41 -7.90 0.03 -0.45 0.05 (Free)E + p*V (eV/cell) -118040.8857 Target enthalpy (eV/cell) -118089.8520 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 2.027 0.465 0.037 0.189 0.248 0.206 0.117 0.070 0.110 0.141 0.113 0.060 0.119 0.152 134 2.088 0.517 0.035 0.213 0.246 0.203 0.115 0.071 0.115 0.146 0.104 0.069 0.113 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.772 1.797 -0.016 1.754 1.754 1.737 -0.096 -0.084 -0.100 0.006 0.004 0.003 0.005 0.007 2 6.794 1.839 -0.030 1.656 1.928 1.679 -0.077 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.744 1.814 -0.017 1.731 1.735 1.720 -0.093 -0.080 -0.093 0.006 0.004 0.003 0.006 0.008 4 6.775 1.871 -0.039 1.699 1.828 1.671 -0.087 -0.129 -0.072 0.007 0.008 0.006 0.007 0.005 5 6.753 1.818 -0.020 1.735 1.737 1.728 -0.095 -0.081 -0.097 0.006 0.004 0.003 0.006 0.008 6 6.776 1.872 -0.039 1.702 1.827 1.671 -0.087 -0.129 -0.072 0.007 0.008 0.007 0.007 0.005 7 6.756 1.824 -0.024 1.757 1.747 1.707 -0.107 -0.086 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.780 1.866 -0.038 1.653 1.844 1.716 -0.074 -0.133 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.769 1.795 -0.015 1.758 1.755 1.726 -0.096 -0.084 -0.097 0.006 0.004 0.003 0.005 0.006 10 6.796 1.840 -0.030 1.657 1.926 1.680 -0.077 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 11 6.777 1.863 -0.036 1.690 1.858 1.664 -0.075 -0.135 -0.083 0.006 0.006 0.006 0.007 0.006 12 6.780 1.823 -0.026 1.756 1.747 1.737 -0.109 -0.084 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.810 1.858 -0.043 1.791 1.710 1.769 -0.109 -0.094 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.782 1.862 -0.040 1.731 1.757 1.736 -0.095 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 27 6.809 1.858 -0.042 1.788 1.712 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.783 1.861 -0.039 1.732 1.757 1.737 -0.095 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 29 6.818 1.858 -0.044 1.786 1.733 1.764 -0.111 -0.098 -0.104 0.006 0.008 0.006 0.008 0.007 30 6.799 1.860 -0.041 1.749 1.750 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.783 1.861 -0.039 1.758 1.732 1.737 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.819 1.860 -0.045 1.767 1.734 1.784 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.784 1.861 -0.040 1.758 1.735 1.736 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.819 1.861 -0.045 1.768 1.733 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.818 1.862 -0.046 1.787 1.725 1.768 -0.111 -0.096 -0.106 0.007 0.007 0.006 0.007 0.007 36 6.781 1.857 -0.038 1.738 1.721 1.771 -0.096 -0.101 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.823 1.855 -0.043 1.768 1.755 1.767 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.825 1.855 -0.043 1.768 1.754 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.764 1.753 1.768 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.823 1.856 -0.043 1.768 1.757 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.763 1.755 1.762 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.834 1.855 -0.044 1.771 1.762 1.773 -0.107 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 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 79 6.819 1.855 -0.041 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 1.749 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 1.746 1.771 -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 1.770 -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 11.139 0.319 0.257 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.211 14 11.205 0.362 0.232 1.972 1.982 1.973 1.983 1.974 0.006 0.003 0.007 0.004 0.007 0.230 0.230 0.241 15 11.141 0.316 0.260 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.212 16 11.204 0.359 0.234 1.972 1.981 1.973 1.982 1.974 0.006 0.004 0.007 0.004 0.007 0.230 0.231 0.242 17 11.176 0.307 0.303 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.208 18 11.188 0.364 0.227 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.235 0.254 19 11.196 0.391 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.231 0.211 20 11.171 0.302 0.314 1.976 1.977 1.966 1.967 1.975 0.004 0.006 0.009 0.008 0.005 0.200 0.231 0.230 21 11.192 0.387 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.236 0.230 0.213 22 11.174 0.300 0.315 1.976 1.977 1.966 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.202 0.232 0.231 23 11.171 0.332 0.295 1.982 1.963 1.965 1.980 1.970 0.006 0.008 0.009 0.008 0.004 0.225 0.230 0.195 24 11.215 0.381 0.230 1.971 1.983 1.976 1.978 1.974 0.005 0.004 0.008 0.006 0.006 0.201 0.236 0.255 37 11.195 0.385 0.208 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.227 38 11.214 0.369 0.225 1.977 1.979 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.236 0.238 39 11.169 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 40 11.233 0.435 0.186 1.977 1.980 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.235 41 11.170 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.235 0.437 0.185 1.977 1.980 1.977 1.980 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.236 43 11.194 0.379 0.214 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.223 0.228 0.235 44 11.219 0.373 0.225 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.232 45 11.219 0.391 0.214 1.979 1.979 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.174 0.335 0.237 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.228 47 11.197 0.386 0.210 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.218 0.372 0.225 1.977 1.978 1.974 1.979 1.977 0.005 0.006 0.006 0.005 0.005 0.240 0.236 0.232 61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.158 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 70 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 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 0.230 0.232 0.231 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 370 MB siesta: ============================== Begin CG move = 61 ============================== outcoor: Atomic coordinates (fractional): 0.46407724 0.42626222 0.37961543 2 1 O 0.49075248 0.91114318 0.37977591 2 2 O 0.97332051 0.18125800 0.38212670 2 3 O 0.98415713 0.65941591 0.38241368 2 4 O 0.66655584 0.17940685 0.38226997 2 5 O 0.65136989 0.65954631 0.38257343 2 6 O 0.81735643 0.39486522 0.38427828 2 7 O 0.82013868 0.92224819 0.38241690 2 8 O 0.17313177 0.42697077 0.38004382 2 9 O 0.14815976 0.91171171 0.38014512 2 10 O 0.31844938 0.16179091 0.38273120 2 11 O 0.31826229 0.65213789 0.37920560 2 12 O 0.62966815 0.34794830 0.36470433 3 13 Zn 0.66044155 0.82901024 0.37187292 3 14 Zn 1.00530524 0.35552559 0.36506064 3 15 Zn 0.97993357 0.82914480 0.37162657 3 16 Zn 0.31751137 0.30115507 0.36154660 3 17 Zn 0.31869465 0.83981417 0.36986223 3 18 Zn 0.48470120 0.07743057 0.37153819 3 19 Zn 0.50633658 0.61587661 0.35927660 3 20 Zn 0.15101521 0.07786953 0.37162427 3 21 Zn 0.13006628 0.61577257 0.35934557 3 22 Zn 0.81778082 0.05940440 0.36044089 3 23 Zn 0.81750367 0.58700502 0.36961951 3 24 Zn 0.64914543 0.33171727 0.32428569 2 25 O 0.65338246 0.83018597 0.32542121 2 26 O 0.98626408 0.33310348 0.32467612 2 27 O 0.98260517 0.83108729 0.32550460 2 28 O 0.31741968 0.32773536 0.32168107 2 29 O 0.31780326 0.82877306 0.32576095 2 30 O 0.48556965 0.08333747 0.32619631 2 31 O 0.48636747 0.58460014 0.32000335 2 32 O 0.15054818 0.08300202 0.32633790 2 33 O 0.14899388 0.58459035 0.32003678 2 34 O 0.81743366 0.08682098 0.32085232 2 35 O 0.81771573 0.57809120 0.32556378 2 36 O 0.81770693 0.41406693 0.30929814 3 37 Zn 0.81767292 0.91175239 0.30937951 3 38 Zn 0.15101779 0.41357759 0.30839726 3 39 Zn 0.15056877 0.91313588 0.31137416 3 40 Zn 0.48419201 0.41364563 0.30854282 3 41 Zn 0.48536201 0.91297230 0.31147938 3 42 Zn 0.64222057 0.16327866 0.30791885 3 43 Zn 0.66108440 0.67100687 0.30782575 3 44 Zn 0.31777379 0.15377947 0.30875994 3 45 Zn 0.31768796 0.67173959 0.30727002 3 46 Zn 0.99322708 0.16367998 0.30870085 3 47 Zn 0.97436446 0.67119562 0.30810377 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 0.31949238 0.50402423 0.38930497 1 133 Al 0.81968056 0.24288330 0.39370107 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 62 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.8516 D Electric field for dipole correction = -0.000000 0.000000 0.001341 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8561 -118089.8892 -118089.8892 0.0283 -4.1436 Dipole moment in unit cell = 0.0000 -0.0000 -4.6056 D Electric field for dipole correction = -0.000000 0.000000 0.001273 Ry/Bohr/e siesta: 2 -118089.8594 -118089.8564 -118089.8564 0.0038 -4.1714 Dipole moment in unit cell = 0.0000 -0.0000 -4.6605 D Electric field for dipole correction = -0.000000 0.000000 0.001288 Ry/Bohr/e siesta: 3 -118089.8579 -118089.8629 -118089.8629 0.0056 -4.1652 Dipole moment in unit cell = 0.0000 -0.0000 -4.8148 D Electric field for dipole correction = -0.000000 0.000000 0.001331 Ry/Bohr/e siesta: 4 -118089.8559 -118089.8562 -118089.8562 0.0008 -4.1461 Dipole moment in unit cell = 0.0000 -0.0000 -4.8092 D Electric field for dipole correction = -0.000000 0.000000 0.001329 Ry/Bohr/e siesta: 5 -118089.8559 -118089.8562 -118089.8562 0.0007 -4.1467 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: 6 -118089.8560 -118089.8557 -118089.8557 0.0003 -4.1493 Dipole moment in unit cell = 0.0000 -0.0000 -4.7928 D Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e siesta: E_KS(eV) = -118089.8558 siesta: Atomic forces (eV/Ang): 1 0.081908 -0.040484 -0.024222 2 -0.017988 0.022055 0.030865 3 -0.070735 0.034266 0.000974 4 -0.036628 -0.034047 0.043971 5 -0.017723 -0.012476 -0.002871 6 0.040086 -0.018989 0.032750 7 -0.008134 0.017301 -0.007565 8 -0.029000 -0.017737 0.006981 9 0.044414 0.027476 0.001511 10 0.013793 0.000018 0.027204 11 0.005169 0.002459 0.024036 12 -0.000902 -0.027578 0.011471 13 -0.009067 0.000792 0.012325 14 0.013111 0.045232 -0.019772 15 0.009991 -0.021499 0.011515 16 0.020439 0.040148 0.073658 17 -0.002990 0.019295 -0.026159 18 -0.013758 -0.024851 0.002212 19 -0.022038 0.001555 0.003428 20 -0.086759 -0.028840 -0.056127 21 0.012146 0.010111 0.002385 22 0.072034 -0.044216 -0.050353 23 0.002131 -0.026737 -0.000588 24 0.004076 -0.002520 0.028094 25 -0.009598 -0.014939 0.001300 26 -0.004331 -0.008786 0.022154 27 -0.010140 -0.014298 -0.011769 28 0.010603 -0.052281 0.008785 29 0.014858 -0.006113 -0.008178 30 0.000529 0.006601 -0.004211 31 -0.002055 -0.014886 -0.015047 32 -0.012685 -0.016946 0.004889 33 0.006770 -0.016747 -0.022776 34 0.040570 -0.027117 0.013642 35 0.000888 -0.000775 -0.046394 36 -0.020735 -0.016999 0.025603 37 0.003700 -0.018925 0.005424 38 0.010951 -0.010971 0.002263 39 0.022033 0.005176 0.004511 40 -0.026570 -0.010870 0.011745 41 -0.021564 -0.006261 -0.018896 42 0.003331 0.001831 0.003613 43 -0.006816 -0.018077 -0.007953 44 0.018544 -0.058445 0.005346 45 -0.004256 -0.034835 0.001118 46 -0.000653 -0.001208 -0.000416 47 -0.002964 -0.013841 0.002995 48 -0.017954 -0.041323 0.028044 49 -0.005034 -0.036542 0.582619 50 -0.005449 -0.039574 0.364550 51 -0.029772 -0.041894 0.090998 52 -0.000957 0.023264 0.882938 53 0.032787 -0.050506 0.132548 54 0.013220 0.021521 0.890870 55 -0.060563 0.129038 0.512224 56 0.140588 -0.020976 0.381795 57 0.059298 0.127938 0.624137 58 -0.149433 -0.028237 0.368628 59 0.006743 -0.049540 0.722847 60 0.000826 -0.007450 0.036034 61 0.018920 -0.056293 0.015982 62 0.001112 0.055957 -0.182822 63 -0.048389 -0.133839 -0.113408 64 -0.002638 0.066988 -0.030069 65 0.036070 -0.118654 -0.089231 66 0.009419 0.075302 -0.020357 67 0.001439 -0.098916 -0.194216 68 -0.000665 0.115384 -0.132207 69 0.022131 -0.083202 -0.272976 70 0.071254 0.089783 -0.156101 71 -0.019886 -0.044086 -0.286415 72 -0.067510 0.102076 -0.164251 73 -0.002810 0.032043 0.051076 74 -0.002073 -0.022413 0.053691 75 0.013886 0.035086 0.016407 76 0.010537 -0.011451 0.064075 77 -0.006621 0.032090 0.005245 78 -0.003524 -0.014297 0.054673 79 0.000821 0.013573 0.102473 80 0.001120 -0.016518 0.023809 81 -0.007451 0.013240 0.100961 82 -0.007142 -0.011849 0.041884 83 0.009258 0.008178 0.113121 84 0.007847 -0.015003 0.050381 85 0.014358 0.012877 0.047455 86 0.001122 0.061673 0.048488 87 -0.004387 0.012371 0.061484 88 -0.004140 0.068928 0.055298 89 -0.012079 0.010098 0.046648 90 0.000043 0.060636 0.052326 91 0.001780 -0.008940 -0.149190 92 0.006702 -0.025422 -0.118817 93 0.002696 -0.006717 -0.159476 94 0.001825 -0.037956 -0.131183 95 -0.005402 -0.010769 -0.157338 96 -0.009061 -0.022368 -0.116419 97 0.000766 0.030041 0.167516 98 0.001220 0.012335 0.168157 99 -0.003005 0.029887 0.171796 100 -0.000437 0.015036 0.170009 101 0.002777 0.028903 0.172525 102 0.000873 0.014488 0.170743 103 0.001717 -0.021690 0.036524 104 0.001884 -0.016642 0.024356 105 -0.000331 -0.021378 0.035988 106 0.001007 -0.017263 0.017167 107 -0.000993 -0.020179 0.036414 108 -0.001679 -0.016849 0.019957 109 -0.001972 -0.174072 -0.171875 110 -0.000621 -0.160570 -0.176241 111 0.001516 -0.173261 -0.171694 112 0.000418 -0.160172 -0.175761 113 -0.000625 -0.170758 -0.175525 114 -0.000722 -0.161439 -0.175934 115 -0.000071 0.063677 -0.208964 116 0.000866 0.072815 -0.203356 117 -0.000428 0.063483 -0.208262 118 -0.002444 0.070995 -0.204469 119 0.000194 0.059862 -0.208755 120 -0.000289 0.073009 -0.201562 121 0.000374 0.068755 -0.341507 122 0.000096 0.064411 -0.339500 123 -0.000058 0.069197 -0.335881 124 0.000237 0.065909 -0.335785 125 -0.000405 0.068172 -0.349493 126 -0.000096 0.063076 -0.350909 127 0.000083 -0.029721 -0.204720 128 0.000010 -0.030373 -0.207308 129 0.000025 -0.030582 -0.209717 130 -0.000044 -0.030669 -0.209441 131 -0.000094 -0.028614 -0.196419 132 -0.000031 -0.028777 -0.195711 133 -0.109530 0.040333 0.019789 134 0.060525 -0.007519 -0.018934 ---------------------------------------- Tot -0.022442 -0.641812 -0.114075 ---------------------------------------- Max 0.890870 Res 0.123936 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.109530 constrained Stress-tensor-Voigt (kbar): -19.18 -17.44 -7.88 0.01 -0.41 0.06 (Free)E + p*V (eV/cell) -118040.7772 Target enthalpy (eV/cell) -118089.8558 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 2.028 0.465 0.037 0.189 0.248 0.206 0.117 0.070 0.110 0.142 0.113 0.060 0.119 0.152 134 2.087 0.516 0.035 0.213 0.246 0.202 0.115 0.072 0.114 0.146 0.104 0.069 0.113 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.770 1.796 -0.015 1.753 1.754 1.734 -0.095 -0.084 -0.099 0.006 0.004 0.003 0.005 0.006 2 6.795 1.839 -0.030 1.656 1.929 1.678 -0.077 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.745 1.814 -0.018 1.732 1.735 1.722 -0.093 -0.080 -0.094 0.006 0.004 0.003 0.006 0.008 4 6.773 1.871 -0.039 1.699 1.828 1.670 -0.087 -0.129 -0.072 0.007 0.007 0.006 0.007 0.005 5 6.753 1.818 -0.020 1.735 1.738 1.727 -0.095 -0.081 -0.097 0.006 0.004 0.003 0.006 0.008 6 6.775 1.872 -0.039 1.701 1.826 1.670 -0.087 -0.129 -0.072 0.007 0.008 0.007 0.007 0.005 7 6.756 1.824 -0.024 1.757 1.747 1.706 -0.107 -0.086 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.781 1.866 -0.038 1.653 1.845 1.716 -0.074 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.770 1.795 -0.015 1.758 1.755 1.728 -0.096 -0.084 -0.097 0.006 0.004 0.003 0.005 0.006 10 6.796 1.840 -0.030 1.657 1.926 1.680 -0.078 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 11 6.777 1.863 -0.036 1.690 1.858 1.664 -0.075 -0.135 -0.083 0.006 0.006 0.006 0.007 0.006 12 6.781 1.824 -0.026 1.756 1.747 1.736 -0.109 -0.084 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.810 1.858 -0.043 1.790 1.711 1.768 -0.109 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.782 1.862 -0.039 1.732 1.757 1.736 -0.095 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 27 6.808 1.858 -0.042 1.787 1.711 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.784 1.861 -0.039 1.733 1.756 1.738 -0.096 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.786 1.734 1.764 -0.111 -0.098 -0.104 0.006 0.008 0.006 0.008 0.007 30 6.798 1.860 -0.041 1.748 1.750 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.783 1.861 -0.039 1.759 1.733 1.737 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.819 1.861 -0.045 1.767 1.734 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.785 1.861 -0.040 1.759 1.735 1.736 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.819 1.861 -0.045 1.768 1.732 1.783 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.818 1.862 -0.046 1.788 1.725 1.768 -0.111 -0.097 -0.105 0.007 0.007 0.006 0.008 0.007 36 6.782 1.858 -0.038 1.739 1.722 1.771 -0.096 -0.101 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.823 1.855 -0.043 1.769 1.755 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.835 1.854 -0.043 1.779 1.756 1.773 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.757 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.825 1.855 -0.043 1.767 1.754 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.823 1.856 -0.043 1.768 1.756 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.763 1.755 1.762 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.834 1.855 -0.044 1.771 1.762 1.773 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 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 79 6.819 1.855 -0.041 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 1.749 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 1.746 1.771 -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 1.770 -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 11.139 0.319 0.257 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.210 14 11.204 0.361 0.233 1.972 1.981 1.973 1.982 1.974 0.006 0.003 0.007 0.004 0.007 0.230 0.231 0.241 15 11.142 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.213 16 11.204 0.357 0.234 1.972 1.981 1.973 1.982 1.974 0.006 0.004 0.007 0.004 0.007 0.231 0.232 0.242 17 11.177 0.308 0.303 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.208 18 11.188 0.364 0.227 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.235 0.254 19 11.196 0.391 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.231 0.211 20 11.171 0.303 0.313 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.200 0.231 0.230 21 11.192 0.387 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.236 0.230 0.213 22 11.175 0.300 0.315 1.976 1.977 1.966 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.202 0.232 0.231 23 11.170 0.331 0.295 1.982 1.963 1.965 1.980 1.970 0.006 0.008 0.009 0.008 0.004 0.224 0.230 0.195 24 11.216 0.381 0.231 1.971 1.983 1.976 1.978 1.974 0.005 0.004 0.008 0.006 0.006 0.201 0.236 0.256 37 11.195 0.386 0.208 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.227 38 11.214 0.369 0.225 1.978 1.979 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.236 0.238 39 11.170 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.232 0.433 0.187 1.977 1.980 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.233 0.226 0.236 41 11.170 0.340 0.231 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.234 0.436 0.186 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.236 43 11.193 0.378 0.214 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.223 0.228 0.235 44 11.218 0.372 0.225 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.232 45 11.219 0.390 0.214 1.979 1.980 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.174 0.336 0.236 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.228 47 11.197 0.385 0.210 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.218 0.373 0.224 1.977 1.978 1.974 1.979 1.977 0.005 0.006 0.006 0.005 0.005 0.239 0.236 0.232 61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.158 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 70 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 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 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 0.230 0.232 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 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 0.232 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 cgvc: Finished line minimization 24. Mean atomic displacement = 0.0041 * Maximum dynamic memory allocated = 371 MB siesta: ============================== Begin CG move = 62 ============================== outcoor: Atomic coordinates (fractional): 0.46437094 0.42617775 0.37959032 2 1 O 0.49051056 0.91130668 0.37984036 2 2 O 0.97297168 0.18144204 0.38210256 2 3 O 0.98415918 0.65921342 0.38248478 2 4 O 0.66651355 0.17916785 0.38226925 2 5 O 0.65136722 0.65935200 0.38261203 2 6 O 0.81737069 0.39500908 0.38424654 2 7 O 0.82002646 0.92223448 0.38249582 2 8 O 0.17332229 0.42709613 0.38003788 2 9 O 0.14837417 0.91180452 0.38022172 2 10 O 0.31844650 0.16199814 0.38277253 2 11 O 0.31820154 0.65200392 0.37922569 2 12 O 0.62965370 0.34813811 0.36470783 3 13 Zn 0.66032694 0.82912998 0.37193077 3 14 Zn 1.00541235 0.35530846 0.36505118 3 15 Zn 0.98015824 0.82919073 0.37188822 3 16 Zn 0.31759771 0.30133051 0.36154163 3 17 Zn 0.31864126 0.83957286 0.36984485 3 18 Zn 0.48463163 0.07756375 0.37152967 3 19 Zn 0.50608175 0.61570249 0.35921658 3 20 Zn 0.15108257 0.07795708 0.37162959 3 21 Zn 0.13028873 0.61553785 0.35930088 3 22 Zn 0.81769388 0.05915211 0.36040201 3 23 Zn 0.81754314 0.58692910 0.36968862 3 24 Zn 0.64901654 0.33175669 0.32430303 2 25 O 0.65343483 0.82998589 0.32547627 2 26 O 0.98633719 0.33311376 0.32468353 2 27 O 0.98253628 0.83050961 0.32552045 2 28 O 0.31745966 0.32766349 0.32168934 2 29 O 0.31781819 0.82882635 0.32574580 2 30 O 0.48549751 0.08321179 0.32618578 2 31 O 0.48605862 0.58443884 0.32001197 2 32 O 0.15059500 0.08293194 0.32630791 2 33 O 0.14939264 0.58446927 0.32004163 2 34 O 0.81736938 0.08669498 0.32080053 2 35 O 0.81763721 0.57780197 0.32562113 2 36 O 0.81771026 0.41396660 0.30931524 3 37 Zn 0.81782267 0.91156615 0.30942415 3 38 Zn 0.15108171 0.41354806 0.30841673 3 39 Zn 0.15034836 0.91300282 0.31138418 3 40 Zn 0.48413750 0.41361748 0.30849760 3 41 Zn 0.48546294 0.91289777 0.31148789 3 42 Zn 0.64209274 0.16323705 0.30787995 3 43 Zn 0.66104610 0.67084818 0.30782785 3 44 Zn 0.31777834 0.15375599 0.30871854 3 45 Zn 0.31774257 0.67184287 0.30725970 3 46 Zn 0.99334922 0.16373226 0.30867722 3 47 Zn 0.97449640 0.67087066 0.30815992 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 0.31904236 0.50419127 0.38935672 1 133 Al 0.81980707 0.24288929 0.39367330 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 63 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.7193 D Electric field for dipole correction = -0.000000 0.000000 0.001304 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8592 -118089.8169 -118089.8169 0.0301 -4.1616 Dipole moment in unit cell = 0.0000 -0.0000 -5.1161 D Electric field for dipole correction = -0.000000 0.000000 0.001414 Ry/Bohr/e siesta: 2 -118089.8595 -118089.8543 -118089.8543 0.0056 -4.1056 Dipole moment in unit cell = 0.0000 -0.0000 -4.9672 D Electric field for dipole correction = -0.000000 0.000000 0.001373 Ry/Bohr/e siesta: 3 -118089.8577 -118089.8417 -118089.8417 0.0105 -4.1265 Dipole moment in unit cell = 0.0000 -0.0000 -4.7964 D Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e siesta: 4 -118089.8582 -118089.8556 -118089.8556 0.0014 -4.1488 Dipole moment in unit cell = 0.0000 -0.0000 -4.7821 D Electric field for dipole correction = -0.000000 0.000000 0.001322 Ry/Bohr/e siesta: 5 -118089.8582 -118089.8561 -118089.8561 0.0011 -4.1507 Dipole moment in unit cell = 0.0000 -0.0000 -4.8019 D Electric field for dipole correction = -0.000000 0.000000 0.001327 Ry/Bohr/e siesta: 6 -118089.8580 -118089.8575 -118089.8575 0.0004 -4.1492 Dipole moment in unit cell = 0.0000 -0.0000 -4.8021 D Electric field for dipole correction = -0.000000 0.000000 0.001327 Ry/Bohr/e siesta: E_KS(eV) = -118089.8576 siesta: Atomic forces (eV/Ang): 1 -0.098004 0.058780 0.028201 2 -0.016333 0.000224 0.016638 3 0.034167 -0.023838 -0.022823 4 0.041234 -0.034052 -0.005701 5 0.024627 0.024923 -0.000128 6 -0.025127 0.003742 -0.019292 7 -0.003589 -0.019531 0.002556 8 -0.012981 -0.000850 -0.009011 9 -0.046529 -0.018546 -0.019545 10 0.014875 0.012108 0.017155 11 -0.008451 0.000790 0.010162 12 -0.002834 0.031325 0.001832 13 0.015993 -0.053706 0.018463 14 -0.002624 -0.014343 -0.034676 15 0.010986 0.024668 0.019853 16 0.024216 0.006529 -0.027693 17 0.007374 -0.023613 -0.008361 18 0.013088 0.000897 0.011234 19 -0.015577 -0.021303 0.008531 20 0.006022 0.008339 0.046314 21 0.010660 -0.002524 0.001068 22 -0.030097 0.025261 0.023436 23 0.000583 0.003265 -0.015248 24 -0.008176 -0.000119 0.002490 25 -0.002284 -0.030015 -0.021554 26 -0.008319 -0.001025 0.011583 27 -0.010038 -0.022353 -0.019603 28 0.023883 -0.005490 0.025964 29 0.010204 -0.007477 -0.023670 30 -0.006060 0.004060 0.006694 31 0.001992 -0.009235 -0.016920 32 0.009580 -0.009042 -0.029567 33 -0.000644 -0.021839 -0.008856 34 0.018386 -0.030131 -0.000118 35 0.013258 0.005482 -0.033330 36 -0.016456 0.007504 0.010405 37 -0.005693 -0.017601 -0.003286 38 -0.003865 0.008890 -0.023617 39 0.023154 -0.004741 -0.006797 40 -0.014773 -0.005074 0.011733 41 -0.012440 -0.013738 -0.007212 42 0.006549 0.007234 0.001359 43 0.006092 -0.013416 0.009912 44 0.028481 -0.037807 0.020772 45 -0.002983 -0.034931 0.013761 46 -0.003043 -0.013773 -0.010370 47 -0.020850 -0.022558 0.004359 48 -0.044209 -0.019701 0.020056 49 -0.005957 -0.039238 0.586911 50 -0.006461 -0.040977 0.375557 51 -0.028619 -0.043728 0.098582 52 -0.000728 0.024088 0.884501 53 0.032546 -0.050562 0.115993 54 0.013771 0.021133 0.892355 55 -0.062033 0.131271 0.502265 56 0.138158 -0.023428 0.387640 57 0.060161 0.129689 0.620164 58 -0.148746 -0.032921 0.382808 59 0.007495 -0.047771 0.715320 60 0.002264 -0.007538 0.032042 61 0.019662 -0.061949 0.018160 62 0.005664 0.056975 -0.180702 63 -0.048001 -0.137273 -0.116149 64 -0.003486 0.069403 -0.032772 65 0.034655 -0.122050 -0.090870 66 0.005974 0.076403 -0.019804 67 -0.002130 -0.097466 -0.196845 68 -0.001513 0.116612 -0.131986 69 0.022133 -0.080746 -0.273059 70 0.068660 0.087466 -0.152229 71 -0.016260 -0.042963 -0.288175 72 -0.064195 0.104728 -0.162551 73 -0.003009 0.033016 0.051088 74 -0.002956 -0.022749 0.052902 75 0.013730 0.035592 0.017210 76 0.010598 -0.011950 0.064999 77 -0.006246 0.032695 0.005823 78 -0.002678 -0.014808 0.053532 79 0.001367 0.013189 0.103458 80 0.001441 -0.016449 0.023465 81 -0.007434 0.012926 0.100760 82 -0.006847 -0.011630 0.039932 83 0.008651 0.008023 0.113928 84 0.007282 -0.015321 0.049637 85 0.014181 0.012965 0.047186 86 0.001157 0.062047 0.049468 87 -0.004555 0.012204 0.060858 88 -0.004796 0.069038 0.055309 89 -0.011735 0.009917 0.046142 90 0.000655 0.060941 0.052129 91 0.001350 -0.008331 -0.149158 92 0.006183 -0.026103 -0.118600 93 0.003055 -0.006209 -0.159458 94 0.002224 -0.038512 -0.130629 95 -0.005332 -0.010638 -0.157946 96 -0.008948 -0.022951 -0.116430 97 0.000812 0.030153 0.167629 98 0.001373 0.012333 0.167992 99 -0.002966 0.029937 0.171696 100 -0.000433 0.014931 0.169575 101 0.002692 0.028976 0.172559 102 0.000728 0.014397 0.170531 103 0.001617 -0.021868 0.036396 104 0.001761 -0.016523 0.024035 105 -0.000362 -0.021476 0.036093 106 0.000982 -0.017140 0.017034 107 -0.000894 -0.020355 0.036305 108 -0.001562 -0.016725 0.019701 109 -0.001947 -0.174238 -0.172022 110 -0.000604 -0.160476 -0.176310 111 0.001424 -0.173454 -0.171809 112 0.000310 -0.160135 -0.175693 113 -0.000561 -0.170966 -0.175593 114 -0.000628 -0.161396 -0.175871 115 -0.000079 0.063775 -0.208956 116 0.000843 0.072826 -0.203208 117 -0.000338 0.063573 -0.208340 118 -0.002362 0.071046 -0.204433 119 0.000113 0.059968 -0.208864 120 -0.000346 0.073053 -0.201558 121 0.000352 0.068750 -0.341567 122 0.000088 0.064416 -0.339627 123 -0.000071 0.069194 -0.335964 124 0.000202 0.065912 -0.335935 125 -0.000371 0.068158 -0.349575 126 -0.000068 0.063080 -0.351045 127 0.000082 -0.029711 -0.204625 128 0.000009 -0.030356 -0.207217 129 0.000024 -0.030576 -0.209623 130 -0.000046 -0.030656 -0.209348 131 -0.000092 -0.028607 -0.196325 132 -0.000029 -0.028763 -0.195617 133 0.113776 -0.058724 0.014514 134 -0.069845 0.023580 -0.015394 ---------------------------------------- Tot -0.002636 -0.546377 -0.270544 ---------------------------------------- Max 0.892355 Res 0.123761 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.113776 constrained Stress-tensor-Voigt (kbar): -19.09 -17.38 -7.87 -0.01 -0.43 0.06 (Free)E + p*V (eV/cell) -118040.9564 Target enthalpy (eV/cell) -118089.8576 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 2.028 0.465 0.037 0.189 0.248 0.207 0.116 0.070 0.110 0.142 0.113 0.060 0.119 0.152 134 2.086 0.515 0.035 0.213 0.246 0.202 0.115 0.072 0.114 0.146 0.104 0.069 0.113 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.767 1.795 -0.015 1.752 1.754 1.730 -0.095 -0.084 -0.097 0.006 0.004 0.003 0.005 0.006 2 6.794 1.840 -0.030 1.656 1.928 1.679 -0.077 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.748 1.815 -0.018 1.732 1.735 1.725 -0.094 -0.080 -0.095 0.006 0.004 0.003 0.006 0.008 4 6.773 1.871 -0.039 1.699 1.828 1.670 -0.087 -0.130 -0.072 0.007 0.007 0.006 0.007 0.005 5 6.751 1.818 -0.020 1.735 1.737 1.726 -0.095 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 6 6.774 1.872 -0.039 1.701 1.826 1.670 -0.087 -0.129 -0.072 0.007 0.007 0.006 0.007 0.005 7 6.755 1.824 -0.024 1.756 1.747 1.706 -0.107 -0.086 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.781 1.866 -0.038 1.654 1.844 1.716 -0.074 -0.133 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.772 1.796 -0.016 1.759 1.755 1.730 -0.096 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 10 6.796 1.840 -0.030 1.657 1.926 1.680 -0.078 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 11 6.777 1.863 -0.036 1.691 1.857 1.663 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.783 1.824 -0.026 1.759 1.747 1.737 -0.110 -0.084 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.810 1.858 -0.043 1.790 1.711 1.768 -0.109 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.782 1.862 -0.039 1.731 1.756 1.736 -0.095 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 27 6.808 1.858 -0.042 1.788 1.711 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.783 1.861 -0.039 1.732 1.757 1.737 -0.095 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.786 1.733 1.764 -0.111 -0.098 -0.104 0.006 0.008 0.006 0.008 0.007 30 6.799 1.860 -0.041 1.748 1.750 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.783 1.861 -0.039 1.758 1.733 1.737 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.820 1.861 -0.045 1.767 1.734 1.784 -0.106 -0.098 -0.111 0.007 0.007 0.006 0.008 0.007 33 6.785 1.861 -0.040 1.758 1.735 1.736 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.819 1.861 -0.045 1.768 1.732 1.784 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.818 1.862 -0.046 1.787 1.725 1.768 -0.111 -0.097 -0.105 0.007 0.007 0.006 0.008 0.007 36 6.781 1.858 -0.038 1.739 1.722 1.770 -0.096 -0.101 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.823 1.855 -0.043 1.769 1.755 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.825 1.855 -0.043 1.767 1.754 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.823 1.856 -0.043 1.768 1.756 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.763 1.755 1.762 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.834 1.855 -0.044 1.772 1.762 1.773 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 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 79 6.819 1.855 -0.041 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 1.749 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 1.746 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 1.766 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 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.211 14 11.205 0.362 0.232 1.972 1.982 1.973 1.982 1.974 0.006 0.003 0.007 0.004 0.007 0.230 0.231 0.241 15 11.142 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.212 16 11.205 0.359 0.233 1.972 1.981 1.973 1.982 1.974 0.006 0.004 0.007 0.004 0.007 0.231 0.231 0.242 17 11.177 0.307 0.303 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.208 18 11.188 0.364 0.227 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.235 0.254 19 11.196 0.391 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.231 0.211 20 11.172 0.304 0.312 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.200 0.231 0.230 21 11.193 0.388 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.236 0.230 0.213 22 11.175 0.301 0.315 1.976 1.977 1.966 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.202 0.232 0.231 23 11.171 0.333 0.294 1.982 1.963 1.965 1.980 1.970 0.006 0.008 0.009 0.008 0.004 0.224 0.230 0.195 24 11.215 0.380 0.231 1.971 1.983 1.976 1.978 1.974 0.005 0.004 0.008 0.006 0.006 0.201 0.236 0.256 37 11.196 0.385 0.208 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.227 38 11.214 0.370 0.225 1.978 1.979 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.236 0.238 39 11.170 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.233 0.434 0.186 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.236 41 11.169 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.234 0.436 0.185 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.236 43 11.193 0.378 0.214 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.223 0.228 0.235 44 11.218 0.373 0.225 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.232 45 11.219 0.390 0.214 1.979 1.980 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.173 0.335 0.237 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.228 47 11.197 0.386 0.210 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.218 0.373 0.224 1.977 1.978 1.974 1.979 1.977 0.005 0.006 0.006 0.005 0.005 0.239 0.236 0.232 61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.159 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 70 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 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 0.230 0.232 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 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 0.232 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 372 MB siesta: ============================== Begin CG move = 63 ============================== outcoor: Atomic coordinates (fractional): 0.46430184 0.42619762 0.37959623 2 1 O 0.49056748 0.91126822 0.37982520 2 2 O 0.97305374 0.18139874 0.38210824 2 3 O 0.98415870 0.65926106 0.38246805 2 4 O 0.66652350 0.17922408 0.38226942 2 5 O 0.65136785 0.65939772 0.38260294 2 6 O 0.81736734 0.39497524 0.38425401 2 7 O 0.82005286 0.92223770 0.38247725 2 8 O 0.17327747 0.42706664 0.38003928 2 9 O 0.14832372 0.91178269 0.38020370 2 10 O 0.31844718 0.16194938 0.38276281 2 11 O 0.31821583 0.65203544 0.37922097 2 12 O 0.62965710 0.34809346 0.36470700 3 13 Zn 0.66035391 0.82910181 0.37191716 3 14 Zn 1.00538715 0.35535954 0.36505341 3 15 Zn 0.98010539 0.82917992 0.37182667 3 16 Zn 0.31757740 0.30128923 0.36154280 3 17 Zn 0.31865382 0.83962963 0.36984894 3 18 Zn 0.48464799 0.07753241 0.37153167 3 19 Zn 0.50614170 0.61574346 0.35923070 3 20 Zn 0.15106672 0.07793649 0.37162834 3 21 Zn 0.13023639 0.61559307 0.35931140 3 22 Zn 0.81771433 0.05921147 0.36041116 3 23 Zn 0.81753386 0.58694696 0.36967236 3 24 Zn 0.64904686 0.33174741 0.32429895 2 25 O 0.65342251 0.83003296 0.32546332 2 26 O 0.98631999 0.33311134 0.32468178 2 27 O 0.98255249 0.83064551 0.32551672 2 28 O 0.31745025 0.32768039 0.32168739 2 29 O 0.31781468 0.82881382 0.32574937 2 30 O 0.48551449 0.08324136 0.32618825 2 31 O 0.48613128 0.58447679 0.32000994 2 32 O 0.15058398 0.08294843 0.32631496 2 33 O 0.14929882 0.58449776 0.32004049 2 34 O 0.81738451 0.08672462 0.32081271 2 35 O 0.81765568 0.57787001 0.32560764 2 36 O 0.81770947 0.41399020 0.30931122 3 37 Zn 0.81778744 0.91160997 0.30941365 3 38 Zn 0.15106667 0.41355501 0.30841215 3 39 Zn 0.15040022 0.91303412 0.31138182 3 40 Zn 0.48415032 0.41362410 0.30850824 3 41 Zn 0.48543920 0.91291531 0.31148589 3 42 Zn 0.64212282 0.16324684 0.30788910 3 43 Zn 0.66105511 0.67088551 0.30782735 3 44 Zn 0.31777727 0.15376152 0.30872828 3 45 Zn 0.31772972 0.67181857 0.30726213 3 46 Zn 0.99332049 0.16371996 0.30868278 3 47 Zn 0.97446536 0.67094711 0.30814671 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 0.31914823 0.50415197 0.38934454 1 133 Al 0.81977731 0.24288788 0.39367983 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 64 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Dipole moment in unit cell = 0.0000 -0.0000 -4.8185 D Electric field for dipole correction = -0.000000 0.000000 0.001332 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8581 -118089.8672 -118089.8672 0.0016 -4.1464 Dipole moment in unit cell = 0.0000 -0.0000 -4.7260 D Electric field for dipole correction = -0.000000 0.000000 0.001306 Ry/Bohr/e siesta: 2 -118089.8590 -118089.8587 -118089.8587 0.0012 -4.1594 Dipole moment in unit cell = 0.0000 -0.0000 -4.7796 D Electric field for dipole correction = -0.000000 0.000000 0.001321 Ry/Bohr/e siesta: 3 -118089.8583 -118089.8635 -118089.8635 0.0009 -4.1518 Dipole moment in unit cell = 0.0000 -0.0000 -4.8050 D Electric field for dipole correction = -0.000000 0.000000 0.001328 Ry/Bohr/e siesta: 4 -118089.8581 -118089.8596 -118089.8596 0.0002 -4.1488 Dipole moment in unit cell = 0.0000 -0.0000 -4.8035 D Electric field for dipole correction = -0.000000 0.000000 0.001328 Ry/Bohr/e siesta: E_KS(eV) = -118089.8596 siesta: Atomic forces (eV/Ang): 1 -0.057020 0.035814 0.017228 2 -0.016551 0.003640 0.019122 3 0.011559 -0.012012 -0.017463 4 0.026389 -0.033335 0.004119 5 0.015701 0.017595 -0.000744 6 -0.013022 0.000217 -0.008874 7 -0.005002 -0.011857 0.000918 8 -0.015335 -0.004424 -0.006683 9 -0.025525 -0.008309 -0.014088 10 0.013216 0.009127 0.017718 11 -0.006554 0.002516 0.012381 12 -0.001675 0.019123 0.004939 13 0.009220 -0.032599 0.015016 14 0.004326 0.001639 -0.029604 15 0.011769 0.016152 0.016758 16 0.022437 0.012870 -0.001647 17 0.008750 -0.013800 -0.012008 18 0.006812 -0.004221 0.009859 19 -0.020703 -0.014167 0.008807 20 -0.016941 -0.001819 0.023918 21 0.014746 -0.000769 0.002461 22 -0.006116 0.009751 0.005521 23 -0.000020 -0.003667 -0.012206 24 -0.005991 -0.001825 0.010425 25 -0.003882 -0.028169 -0.017706 26 -0.008803 -0.002981 0.013936 27 -0.009564 -0.020904 -0.018698 28 0.021565 -0.014840 0.024153 29 0.010870 -0.008692 -0.021074 30 -0.004298 0.004269 0.004917 31 0.001755 -0.009941 -0.016193 32 0.005857 -0.009316 -0.023732 33 -0.000478 -0.020976 -0.010755 34 0.022056 -0.029466 0.001842 35 0.011373 0.003673 -0.035424 36 -0.017204 0.002141 0.012045 37 -0.003861 -0.016249 -0.001135 38 0.000520 0.005259 -0.015870 39 0.023667 -0.002397 -0.005246 40 -0.017309 -0.005391 0.010007 41 -0.014935 -0.014430 -0.007825 42 0.005798 0.005860 0.002377 43 0.005609 -0.015099 0.006323 44 0.026624 -0.040522 0.017823 45 -0.003212 -0.036967 0.011849 46 -0.002715 -0.012592 -0.008145 47 -0.016812 -0.020486 0.003896 48 -0.042999 -0.026233 0.022731 49 -0.005753 -0.038440 0.586575 50 -0.006276 -0.040586 0.373319 51 -0.029267 -0.043515 0.097159 52 -0.001143 0.023932 0.883903 53 0.032946 -0.050767 0.119336 54 0.014046 0.020873 0.891892 55 -0.062014 0.131344 0.503985 56 0.138333 -0.023107 0.386861 57 0.060058 0.129559 0.620628 58 -0.149037 -0.032576 0.380322 59 0.007531 -0.047533 0.716394 60 0.002294 -0.007258 0.032626 61 0.019477 -0.060835 0.018055 62 0.004655 0.056914 -0.181593 63 -0.048085 -0.136693 -0.115273 64 -0.003196 0.068893 -0.032146 65 0.034989 -0.121494 -0.090103 66 0.006668 0.076267 -0.020023 67 -0.001353 -0.097725 -0.196091 68 -0.001395 0.116497 -0.131711 69 0.022038 -0.081329 -0.273133 70 0.069226 0.088040 -0.153045 71 -0.016924 -0.043268 -0.287777 72 -0.064854 0.104172 -0.163116 73 -0.002963 0.032819 0.050980 74 -0.002754 -0.022771 0.052878 75 0.013730 0.035575 0.017020 76 0.010537 -0.011872 0.064763 77 -0.006285 0.032609 0.005663 78 -0.002832 -0.014735 0.053751 79 0.001291 0.013245 0.103257 80 0.001409 -0.016471 0.023527 81 -0.007397 0.012945 0.100737 82 -0.006847 -0.011580 0.040229 83 0.008705 0.008052 0.113707 84 0.007325 -0.015185 0.049667 85 0.014217 0.012954 0.047346 86 0.001144 0.061975 0.049444 87 -0.004527 0.012239 0.061034 88 -0.004675 0.069046 0.055341 89 -0.011802 0.009947 0.046335 90 0.000550 0.060893 0.052340 91 0.001431 -0.008441 -0.149103 92 0.006255 -0.025996 -0.118569 93 0.002991 -0.006299 -0.159373 94 0.002155 -0.038446 -0.130623 95 -0.005346 -0.010661 -0.157810 96 -0.008952 -0.022859 -0.116358 97 0.000811 0.030106 0.167575 98 0.001336 0.012315 0.167995 99 -0.002962 0.029913 0.171685 100 -0.000446 0.014954 0.169631 101 0.002694 0.028959 0.172528 102 0.000772 0.014410 0.170552 103 0.001642 -0.021815 0.036379 104 0.001784 -0.016523 0.024071 105 -0.000364 -0.021469 0.036029 106 0.000985 -0.017159 0.017019 107 -0.000905 -0.020312 0.036268 108 -0.001593 -0.016729 0.019719 109 -0.001951 -0.174176 -0.171952 110 -0.000607 -0.160448 -0.176253 111 0.001443 -0.173387 -0.171750 112 0.000330 -0.160105 -0.175667 113 -0.000573 -0.170895 -0.175549 114 -0.000643 -0.161362 -0.175840 115 -0.000074 0.063723 -0.208929 116 0.000849 0.072789 -0.203218 117 -0.000353 0.063526 -0.208289 118 -0.002379 0.071004 -0.204419 119 0.000123 0.059917 -0.208804 120 -0.000334 0.073018 -0.201538 121 0.000353 0.068793 -0.341394 122 0.000100 0.064442 -0.339431 123 -0.000075 0.069227 -0.335781 124 0.000217 0.065936 -0.335735 125 -0.000382 0.068193 -0.349394 126 -0.000072 0.063107 -0.350858 127 0.000082 -0.029744 -0.204876 128 0.000009 -0.030390 -0.207469 129 0.000024 -0.030611 -0.209874 130 -0.000046 -0.030690 -0.209600 131 -0.000092 -0.028642 -0.196576 132 -0.000028 -0.028797 -0.195870 133 0.060473 -0.035617 0.016710 134 -0.041548 0.017660 -0.017305 ---------------------------------------- Tot -0.006981 -0.557342 -0.231014 ---------------------------------------- Max 0.891892 Res 0.123338 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.060473 constrained Stress-tensor-Voigt (kbar): -19.10 -17.40 -7.88 -0.01 -0.42 0.06 (Free)E + p*V (eV/cell) -118040.9177 Target enthalpy (eV/cell) -118089.8596 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 2.028 0.465 0.037 0.189 0.248 0.207 0.116 0.070 0.110 0.142 0.113 0.060 0.119 0.152 134 2.087 0.515 0.035 0.213 0.246 0.202 0.115 0.072 0.114 0.146 0.104 0.069 0.113 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.767 1.795 -0.015 1.752 1.754 1.731 -0.095 -0.084 -0.097 0.006 0.004 0.003 0.005 0.006 2 6.794 1.839 -0.030 1.656 1.928 1.679 -0.077 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.747 1.815 -0.018 1.732 1.735 1.725 -0.094 -0.080 -0.095 0.006 0.004 0.003 0.006 0.008 4 6.773 1.871 -0.039 1.699 1.828 1.670 -0.087 -0.129 -0.072 0.007 0.007 0.006 0.007 0.005 5 6.752 1.818 -0.020 1.735 1.737 1.726 -0.095 -0.081 -0.096 0.006 0.004 0.003 0.006 0.008 6 6.774 1.872 -0.039 1.701 1.826 1.670 -0.087 -0.129 -0.072 0.007 0.007 0.006 0.007 0.005 7 6.755 1.824 -0.024 1.756 1.747 1.706 -0.107 -0.086 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.781 1.866 -0.038 1.654 1.844 1.716 -0.074 -0.134 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.771 1.796 -0.016 1.759 1.755 1.730 -0.096 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 10 6.796 1.840 -0.030 1.657 1.926 1.680 -0.078 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 11 6.777 1.863 -0.036 1.691 1.857 1.663 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.782 1.824 -0.026 1.758 1.747 1.737 -0.110 -0.084 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.810 1.858 -0.043 1.790 1.711 1.768 -0.109 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.782 1.862 -0.039 1.731 1.756 1.736 -0.095 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 27 6.808 1.858 -0.042 1.788 1.711 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.783 1.861 -0.039 1.732 1.756 1.737 -0.095 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.786 1.733 1.764 -0.111 -0.098 -0.104 0.006 0.008 0.006 0.008 0.007 30 6.799 1.860 -0.041 1.748 1.750 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.783 1.861 -0.039 1.759 1.733 1.737 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.820 1.861 -0.045 1.767 1.734 1.784 -0.106 -0.098 -0.111 0.007 0.007 0.006 0.008 0.007 33 6.785 1.861 -0.040 1.758 1.735 1.736 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.819 1.861 -0.045 1.768 1.732 1.784 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.818 1.862 -0.046 1.787 1.725 1.767 -0.111 -0.097 -0.105 0.007 0.007 0.006 0.008 0.007 36 6.781 1.858 -0.038 1.739 1.722 1.770 -0.096 -0.101 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.823 1.855 -0.043 1.769 1.755 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.825 1.855 -0.043 1.767 1.754 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.823 1.856 -0.043 1.768 1.756 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.763 1.755 1.762 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.834 1.855 -0.044 1.772 1.762 1.773 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 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 79 6.819 1.855 -0.041 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 1.749 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 1.746 1.771 -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 1.770 -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 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.211 14 11.205 0.362 0.232 1.972 1.981 1.973 1.982 1.974 0.006 0.003 0.007 0.004 0.007 0.230 0.231 0.241 15 11.142 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.212 16 11.204 0.359 0.233 1.972 1.981 1.973 1.982 1.974 0.006 0.004 0.007 0.004 0.007 0.230 0.231 0.242 17 11.177 0.307 0.303 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.208 18 11.188 0.364 0.227 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.197 0.235 0.254 19 11.196 0.391 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.231 0.211 20 11.172 0.304 0.312 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.200 0.231 0.230 21 11.192 0.388 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.236 0.230 0.213 22 11.175 0.301 0.315 1.976 1.977 1.966 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.202 0.232 0.231 23 11.171 0.332 0.295 1.982 1.963 1.965 1.980 1.970 0.006 0.008 0.009 0.008 0.004 0.224 0.230 0.195 24 11.215 0.380 0.231 1.971 1.983 1.976 1.978 1.974 0.005 0.004 0.008 0.006 0.006 0.201 0.236 0.256 37 11.196 0.385 0.208 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.227 38 11.214 0.370 0.225 1.978 1.979 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.236 0.238 39 11.170 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.233 0.434 0.186 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.236 41 11.170 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.234 0.436 0.185 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.236 43 11.193 0.378 0.214 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.223 0.228 0.235 44 11.218 0.373 0.225 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.232 45 11.219 0.390 0.214 1.979 1.980 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.174 0.335 0.237 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.228 47 11.197 0.386 0.210 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.218 0.373 0.224 1.977 1.978 1.974 1.979 1.977 0.005 0.006 0.006 0.005 0.005 0.239 0.236 0.232 61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.159 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 70 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 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 0.230 0.232 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 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 0.232 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 cgvc: Finished line minimization 25. Mean atomic displacement = 0.0031 * Maximum dynamic memory allocated = 373 MB siesta: ============================== Begin CG move = 64 ============================== outcoor: Atomic coordinates (fractional): 0.46405136 0.42637204 0.37960786 2 1 O 0.49032892 0.91137318 0.37988492 2 2 O 0.97295786 0.18141918 0.38207130 2 3 O 0.98434457 0.65895621 0.38250992 2 4 O 0.66661202 0.17920965 0.38226800 2 5 O 0.65127529 0.65930053 0.38260996 2 6 O 0.81733953 0.39497625 0.38423921 2 7 O 0.81988857 0.92220391 0.38250782 2 8 O 0.17319528 0.42707979 0.38001635 2 9 O 0.14852498 0.91188510 0.38026759 2 10 O 0.31839982 0.16206970 0.38280127 2 11 O 0.31817330 0.65208352 0.37923814 2 12 O 0.62971435 0.34799194 0.36473001 3 13 Zn 0.66032611 0.82917246 0.37190463 3 14 Zn 1.00552388 0.35534744 0.36507231 3 15 Zn 0.98037643 0.82928127 0.37195698 3 16 Zn 0.31768246 0.30129446 0.36152330 3 17 Zn 0.31867447 0.83948169 0.36985406 3 18 Zn 0.48446772 0.07751400 0.37153981 3 19 Zn 0.50589386 0.61564415 0.35923409 3 20 Zn 0.15120415 0.07797620 0.37163452 3 21 Zn 0.13030633 0.61553323 0.35929655 3 22 Zn 0.81767012 0.05906132 0.36037419 3 23 Zn 0.81751191 0.58689740 0.36972214 3 24 Zn 0.64895433 0.33159653 0.32428270 2 25 O 0.65338740 0.82991345 0.32551094 2 26 O 0.98629007 0.33298975 0.32465910 2 27 O 0.98266861 0.83026264 0.32555891 2 28 O 0.31754665 0.32759123 0.32166178 2 29 O 0.31779215 0.82886673 0.32574864 2 30 O 0.48549021 0.08311735 0.32616001 2 31 O 0.48601573 0.58433851 0.31998075 2 32 O 0.15060436 0.08278566 0.32628455 2 33 O 0.14965546 0.58425765 0.32004556 2 34 O 0.81743158 0.08668302 0.32073637 2 35 O 0.81749538 0.57773637 0.32565375 2 36 O 0.81768412 0.41384077 0.30931828 3 37 Zn 0.81786700 0.91154745 0.30941384 3 38 Zn 0.15126484 0.41352550 0.30841460 3 39 Zn 0.15016725 0.91293396 0.31140105 3 40 Zn 0.48401808 0.41352230 0.30847425 3 41 Zn 0.48553097 0.91291307 0.31149356 3 42 Zn 0.64209730 0.16313415 0.30787832 3 43 Zn 0.66122217 0.67055927 0.30785362 3 44 Zn 0.31775708 0.15352538 0.30872405 3 45 Zn 0.31773839 0.67179456 0.30724538 3 46 Zn 0.99326466 0.16362221 0.30867631 3 47 Zn 0.97423109 0.67062326 0.30820732 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 0.31934365 0.50402061 0.38939441 1 133 Al 0.81955044 0.24299803 0.39364128 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 65 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.7083 D Electric field for dipole correction = -0.000000 0.000000 0.001301 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8603 -118089.8363 -118089.8363 0.0058 -4.1620 Dipole moment in unit cell = 0.0000 -0.0000 -5.0757 D Electric field for dipole correction = -0.000000 0.000000 0.001403 Ry/Bohr/e siesta: 2 -118089.8597 -118089.8562 -118089.8562 0.0041 -4.1141 Dipole moment in unit cell = 0.0000 -0.0000 -4.8434 D Electric field for dipole correction = -0.000000 0.000000 0.001339 Ry/Bohr/e siesta: 3 -118089.8590 -118089.8443 -118089.8443 0.0026 -4.1442 Dipole moment in unit cell = 0.0000 -0.0000 -4.7883 D Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e siesta: 4 -118089.8592 -118089.8537 -118089.8537 0.0008 -4.1502 Dipole moment in unit cell = 0.0000 -0.0000 -4.7710 D Electric field for dipole correction = -0.000000 0.000000 0.001319 Ry/Bohr/e siesta: 5 -118089.8594 -118089.8553 -118089.8553 0.0006 -4.1522 Dipole moment in unit cell = 0.0000 -0.0000 -4.7788 D Electric field for dipole correction = -0.000000 0.000000 0.001321 Ry/Bohr/e siesta: 6 -118089.8592 -118089.8586 -118089.8586 0.0003 -4.1516 Dipole moment in unit cell = 0.0000 -0.0000 -4.7829 D Electric field for dipole correction = -0.000000 0.000000 0.001322 Ry/Bohr/e siesta: E_KS(eV) = -118089.8586 siesta: Atomic forces (eV/Ang): 1 0.057365 -0.029160 -0.014999 2 0.016937 -0.015307 0.012574 3 -0.008388 -0.007601 -0.008709 4 0.013760 -0.002114 -0.008038 5 -0.030876 -0.002777 -0.015330 6 -0.022802 0.012280 -0.023108 7 -0.009979 0.008968 0.000205 8 0.010096 0.005743 -0.016418 9 0.030072 0.016248 0.005920 10 0.012650 0.010706 0.014325 11 0.003469 0.009141 0.006038 12 -0.000545 -0.026121 0.018942 13 -0.036882 -0.004133 -0.007062 14 -0.032051 -0.032000 -0.022169 15 -0.014385 0.004498 -0.007357 16 0.026261 -0.030503 -0.050124 17 -0.016780 -0.011625 -0.008545 18 0.003227 0.001836 0.001982 19 0.001137 -0.007525 0.004988 20 0.027756 0.020305 0.006150 21 -0.015309 -0.004068 -0.003913 22 -0.011020 0.013457 0.018876 23 0.012822 0.014321 -0.034979 24 0.001598 0.012126 -0.001981 25 -0.007545 -0.019870 0.006468 26 0.008093 -0.004845 -0.003046 27 0.004824 -0.013576 -0.001617 28 -0.004857 0.009275 0.023957 29 0.003884 -0.026159 -0.003980 30 -0.003110 -0.006258 0.004520 31 0.006390 -0.005276 0.003533 32 0.021041 -0.005521 0.000002 33 -0.008661 -0.015927 0.006627 34 -0.014930 -0.011131 0.003769 35 0.001000 -0.011167 0.000914 36 -0.004299 -0.013847 0.015554 37 0.001482 -0.016500 -0.008463 38 -0.005601 -0.011367 -0.009988 39 -0.021805 -0.021219 -0.005250 40 0.010719 -0.010035 -0.002418 41 0.019534 -0.006285 0.000124 42 -0.006557 -0.011087 -0.007158 43 0.001740 -0.001906 0.000120 44 -0.014554 0.026335 0.008049 45 0.001071 0.021831 0.008706 46 0.001052 0.011987 0.003196 47 0.004573 -0.003546 -0.000667 48 0.006947 0.007635 0.019045 49 -0.007332 -0.038137 0.590091 50 -0.006044 -0.042513 0.377978 51 -0.027707 -0.044154 0.096039 52 -0.003263 0.023414 0.886154 53 0.032922 -0.051145 0.105336 54 0.015823 0.021182 0.893483 55 -0.062371 0.130538 0.500501 56 0.140077 -0.023422 0.397292 57 0.059825 0.128333 0.616682 58 -0.151179 -0.034579 0.401482 59 0.008093 -0.049051 0.716635 60 0.002418 -0.007074 0.025167 61 0.020332 -0.059351 0.017282 62 0.006172 0.057988 -0.182548 63 -0.048771 -0.136852 -0.116819 64 -0.002775 0.070578 -0.032024 65 0.034564 -0.122035 -0.090326 66 0.004619 0.076786 -0.018536 67 -0.003341 -0.098893 -0.198036 68 -0.002451 0.117125 -0.130348 69 0.023464 -0.081511 -0.271514 70 0.071476 0.085369 -0.152091 71 -0.016220 -0.043646 -0.288729 72 -0.066127 0.102397 -0.162208 73 -0.003209 0.032508 0.051386 74 -0.003037 -0.022864 0.052418 75 0.013967 0.035496 0.016895 76 0.010661 -0.011962 0.065016 77 -0.006305 0.032603 0.005104 78 -0.002691 -0.014660 0.053219 79 0.001540 0.013237 0.103163 80 0.001554 -0.016529 0.023276 81 -0.007635 0.013031 0.100616 82 -0.007350 -0.011616 0.040030 83 0.008671 0.008061 0.114100 84 0.007630 -0.015233 0.050082 85 0.014511 0.012995 0.047438 86 0.001180 0.061885 0.049673 87 -0.004698 0.012155 0.061110 88 -0.004934 0.069034 0.055352 89 -0.011922 0.009885 0.046177 90 0.000776 0.060731 0.052231 91 0.001363 -0.008288 -0.148946 92 0.006276 -0.025892 -0.118378 93 0.003200 -0.006050 -0.159431 94 0.002350 -0.038537 -0.130935 95 -0.005488 -0.010671 -0.157936 96 -0.009161 -0.022835 -0.116387 97 0.000857 0.030135 0.167544 98 0.001406 0.012316 0.167978 99 -0.003042 0.029902 0.171687 100 -0.000453 0.014964 0.169541 101 0.002735 0.028969 0.172625 102 0.000717 0.014458 0.170589 103 0.001585 -0.021861 0.036391 104 0.001745 -0.016491 0.024123 105 -0.000323 -0.021442 0.036140 106 0.001034 -0.017139 0.017071 107 -0.000892 -0.020347 0.036296 108 -0.001583 -0.016722 0.019671 109 -0.002000 -0.174232 -0.171951 110 -0.000625 -0.160477 -0.176269 111 0.001449 -0.173467 -0.171713 112 0.000300 -0.160150 -0.175624 113 -0.000533 -0.170952 -0.175584 114 -0.000596 -0.161415 -0.175806 115 -0.000058 0.063783 -0.208906 116 0.000883 0.072809 -0.203188 117 -0.000330 0.063591 -0.208323 118 -0.002378 0.071041 -0.204444 119 0.000087 0.059951 -0.208797 120 -0.000371 0.073057 -0.201520 121 0.000369 0.068713 -0.341781 122 0.000098 0.064369 -0.339834 123 -0.000086 0.069145 -0.336178 124 0.000196 0.065878 -0.336134 125 -0.000379 0.068115 -0.349795 126 -0.000063 0.063034 -0.351259 127 0.000084 -0.029674 -0.204355 128 0.000009 -0.030319 -0.206948 129 0.000023 -0.030541 -0.209354 130 -0.000047 -0.030619 -0.209079 131 -0.000093 -0.028573 -0.196056 132 -0.000026 -0.028728 -0.195350 133 -0.065124 0.034240 0.009019 134 0.043031 -0.016135 0.002399 ---------------------------------------- Tot 0.025620 -0.384746 -0.291690 ---------------------------------------- Max 0.893483 Res 0.123593 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.065124 constrained Stress-tensor-Voigt (kbar): -19.12 -17.34 -7.79 -0.02 -0.43 0.05 (Free)E + p*V (eV/cell) -118041.0571 Target enthalpy (eV/cell) -118089.8586 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 2.027 0.465 0.037 0.190 0.248 0.207 0.116 0.070 0.110 0.141 0.113 0.060 0.119 0.152 134 2.085 0.514 0.035 0.213 0.246 0.202 0.115 0.072 0.115 0.146 0.104 0.069 0.113 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.769 1.796 -0.015 1.753 1.754 1.734 -0.095 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 2 6.794 1.840 -0.030 1.655 1.928 1.679 -0.077 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.747 1.814 -0.018 1.732 1.735 1.724 -0.094 -0.080 -0.094 0.006 0.004 0.003 0.006 0.008 4 6.772 1.871 -0.039 1.699 1.827 1.670 -0.087 -0.129 -0.072 0.007 0.007 0.006 0.007 0.005 5 6.753 1.818 -0.020 1.735 1.737 1.727 -0.095 -0.081 -0.097 0.006 0.004 0.003 0.006 0.008 6 6.774 1.872 -0.039 1.701 1.826 1.670 -0.087 -0.129 -0.072 0.007 0.007 0.006 0.007 0.005 7 6.756 1.824 -0.024 1.757 1.747 1.706 -0.107 -0.086 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.781 1.866 -0.038 1.654 1.844 1.715 -0.074 -0.133 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.771 1.795 -0.015 1.759 1.755 1.729 -0.096 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 10 6.796 1.840 -0.030 1.657 1.926 1.680 -0.078 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 11 6.777 1.863 -0.036 1.691 1.857 1.663 -0.075 -0.134 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.782 1.824 -0.026 1.757 1.747 1.737 -0.110 -0.085 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.810 1.858 -0.042 1.790 1.710 1.768 -0.109 -0.094 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.782 1.862 -0.039 1.732 1.756 1.736 -0.095 -0.106 -0.095 0.006 0.007 0.006 0.007 0.006 27 6.808 1.858 -0.042 1.787 1.711 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.782 1.862 -0.039 1.731 1.756 1.737 -0.095 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.787 1.733 1.764 -0.111 -0.098 -0.104 0.006 0.008 0.006 0.008 0.007 30 6.798 1.860 -0.041 1.748 1.750 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.784 1.861 -0.040 1.759 1.733 1.737 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.820 1.861 -0.045 1.767 1.734 1.784 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.785 1.861 -0.040 1.758 1.735 1.736 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.819 1.861 -0.045 1.768 1.732 1.784 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.818 1.862 -0.046 1.787 1.725 1.767 -0.111 -0.097 -0.105 0.007 0.007 0.006 0.008 0.007 36 6.782 1.858 -0.038 1.739 1.722 1.770 -0.096 -0.101 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.823 1.855 -0.043 1.769 1.755 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.807 1.855 -0.040 1.755 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.825 1.855 -0.043 1.767 1.754 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.822 1.856 -0.043 1.768 1.756 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.763 1.755 1.762 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.834 1.855 -0.044 1.772 1.762 1.773 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 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 79 6.819 1.855 -0.041 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 1.749 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 1.746 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 1.766 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 11.139 0.319 0.257 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.210 14 11.205 0.362 0.232 1.972 1.981 1.973 1.982 1.974 0.006 0.003 0.007 0.004 0.007 0.230 0.231 0.241 15 11.142 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.212 16 11.205 0.361 0.233 1.972 1.981 1.973 1.982 1.974 0.006 0.003 0.007 0.004 0.007 0.230 0.231 0.242 17 11.177 0.307 0.303 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.208 18 11.188 0.364 0.227 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.235 0.254 19 11.196 0.391 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.231 0.211 20 11.172 0.305 0.312 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.200 0.231 0.230 21 11.193 0.388 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.236 0.230 0.213 22 11.175 0.301 0.315 1.976 1.977 1.966 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.202 0.232 0.231 23 11.172 0.334 0.294 1.982 1.963 1.965 1.980 1.970 0.006 0.008 0.009 0.008 0.004 0.225 0.230 0.195 24 11.215 0.380 0.231 1.971 1.983 1.976 1.978 1.974 0.005 0.004 0.008 0.006 0.006 0.201 0.236 0.256 37 11.196 0.386 0.208 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.227 38 11.215 0.371 0.224 1.978 1.979 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.236 0.238 39 11.169 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.233 0.434 0.186 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.236 41 11.169 0.338 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.234 0.436 0.185 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.236 43 11.193 0.378 0.214 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.223 0.228 0.235 44 11.218 0.373 0.224 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.232 45 11.218 0.390 0.214 1.978 1.980 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.173 0.334 0.237 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.228 47 11.196 0.385 0.210 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.219 0.374 0.224 1.977 1.978 1.974 1.979 1.977 0.005 0.006 0.006 0.005 0.005 0.239 0.236 0.232 61 11.159 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.226 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.159 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 70 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 72 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 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 0.232 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 374 MB siesta: ============================== Begin CG move = 65 ============================== outcoor: Atomic coordinates (fractional): 0.46411310 0.42632905 0.37960500 2 1 O 0.49038772 0.91134731 0.37987020 2 2 O 0.97298149 0.18141414 0.38208041 2 3 O 0.98429876 0.65903135 0.38249960 2 4 O 0.66659020 0.17921321 0.38226835 2 5 O 0.65129810 0.65932448 0.38260823 2 6 O 0.81734639 0.39497600 0.38424286 2 7 O 0.81992906 0.92221224 0.38250028 2 8 O 0.17321554 0.42707655 0.38002200 2 9 O 0.14847538 0.91185986 0.38025184 2 10 O 0.31841149 0.16204004 0.38279179 2 11 O 0.31818378 0.65207167 0.37923391 2 12 O 0.62970024 0.34801697 0.36472434 3 13 Zn 0.66033296 0.82915505 0.37190772 3 14 Zn 1.00549018 0.35535042 0.36506765 3 15 Zn 0.98030963 0.82925629 0.37192486 3 16 Zn 0.31765656 0.30129317 0.36152811 3 17 Zn 0.31866938 0.83951816 0.36985280 3 18 Zn 0.48451215 0.07751854 0.37153780 3 19 Zn 0.50595495 0.61566863 0.35923326 3 20 Zn 0.15117028 0.07796642 0.37163300 3 21 Zn 0.13028909 0.61554798 0.35930021 3 22 Zn 0.81768101 0.05909833 0.36038330 3 23 Zn 0.81751732 0.58690962 0.36970987 3 24 Zn 0.64897714 0.33163372 0.32428671 2 25 O 0.65339606 0.82994291 0.32549920 2 26 O 0.98629745 0.33301972 0.32466469 2 27 O 0.98263999 0.83035701 0.32554851 2 28 O 0.31752289 0.32761321 0.32166810 2 29 O 0.31779770 0.82885369 0.32574882 2 30 O 0.48549619 0.08314792 0.32616697 2 31 O 0.48604421 0.58437259 0.31998795 2 32 O 0.15059934 0.08282578 0.32629205 2 33 O 0.14956755 0.58431683 0.32004431 2 34 O 0.81741998 0.08669328 0.32075518 2 35 O 0.81753489 0.57776931 0.32564238 2 36 O 0.81769037 0.41387760 0.30931654 3 37 Zn 0.81784739 0.91156286 0.30941379 3 38 Zn 0.15121599 0.41353277 0.30841399 3 39 Zn 0.15022467 0.91295865 0.31139631 3 40 Zn 0.48405067 0.41354739 0.30848263 3 41 Zn 0.48550835 0.91291362 0.31149167 3 42 Zn 0.64210359 0.16316193 0.30788098 3 43 Zn 0.66118099 0.67063968 0.30784714 3 44 Zn 0.31776206 0.15358359 0.30872509 3 45 Zn 0.31773625 0.67180048 0.30724950 3 46 Zn 0.99327842 0.16364630 0.30867790 3 47 Zn 0.97428883 0.67070308 0.30819238 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 0.31929548 0.50405299 0.38938212 1 133 Al 0.81960636 0.24297088 0.39365078 1 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 66 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.8058 D Electric field for dipole correction = -0.000000 0.000000 0.001328 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8591 -118089.8646 -118089.8646 0.0283 -4.1480 Dipole moment in unit cell = 0.0000 -0.0000 -4.7014 D Electric field for dipole correction = -0.000000 0.000000 0.001299 Ry/Bohr/e siesta: 2 -118089.8602 -118089.8598 -118089.8598 0.0014 -4.1621 Dipole moment in unit cell = 0.0000 -0.0000 -4.7131 D Electric field for dipole correction = -0.000000 0.000000 0.001303 Ry/Bohr/e siesta: 3 -118089.8600 -118089.8601 -118089.8601 0.0021 -4.1606 Dipole moment in unit cell = 0.0000 -0.0000 -4.7897 D Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e siesta: 4 -118089.8593 -118089.8592 -118089.8592 0.0002 -4.1509 Dipole moment in unit cell = 0.0000 -0.0000 -4.7890 D Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e siesta: E_KS(eV) = -118089.8592 siesta: Atomic forces (eV/Ang): 1 0.030512 -0.014186 -0.005915 2 0.010750 -0.012358 0.012317 3 -0.003067 -0.009300 -0.010660 4 0.015957 -0.006902 -0.004802 5 -0.020539 0.003013 -0.012594 6 -0.021049 0.010458 -0.019307 7 -0.008836 0.003033 0.001261 8 0.005509 0.002835 -0.015269 9 0.016400 0.008973 0.002442 10 0.010941 0.009284 0.014204 11 0.002083 0.008764 0.005340 12 -0.001201 -0.013911 0.015849 13 -0.026474 -0.011498 -0.004407 14 -0.025414 -0.025804 -0.022684 15 -0.008985 0.007741 -0.002470 16 0.025729 -0.021569 -0.039544 17 -0.011571 -0.010294 -0.007315 18 0.004290 0.001148 0.004837 19 -0.006390 -0.012284 0.006510 20 0.016051 0.014710 0.009817 21 -0.009618 -0.003391 -0.001798 22 -0.009138 0.011510 0.016159 23 0.008272 0.009973 -0.029012 24 -0.000138 0.006857 0.000371 25 -0.007285 -0.021464 0.002465 26 0.004465 -0.004314 -0.000357 27 0.002603 -0.014541 -0.004454 28 0.000019 0.004364 0.024809 29 0.005113 -0.024206 -0.007441 30 -0.003031 -0.004693 0.005061 31 0.005961 -0.005402 0.001361 32 0.018191 -0.005619 -0.004741 33 -0.007830 -0.016190 0.004522 34 -0.009379 -0.013747 0.002258 35 0.002833 -0.009382 -0.003830 36 -0.006282 -0.011592 0.014078 37 -0.004221 -0.018035 -0.006503 38 -0.004164 -0.008888 -0.012600 39 -0.011827 -0.017240 -0.005082 40 0.004759 -0.009475 -0.000375 41 0.010637 -0.005870 -0.003100 42 -0.005253 -0.006828 -0.005863 43 0.002672 -0.004497 0.000534 44 -0.009699 0.009127 0.010498 45 0.000977 0.014399 0.010021 46 0.000339 0.000358 -0.001405 47 -0.000343 -0.006381 -0.000807 48 -0.002112 0.001943 0.019218 49 -0.006892 -0.037404 0.589574 50 -0.005936 -0.042647 0.376912 51 -0.028342 -0.043914 0.096060 52 -0.003281 0.023407 0.885581 53 0.033083 -0.051142 0.107567 54 0.015760 0.020959 0.892842 55 -0.062719 0.130749 0.500355 56 0.140180 -0.023520 0.395509 57 0.060370 0.128631 0.616699 58 -0.150995 -0.034874 0.398111 59 0.007968 -0.048548 0.716058 60 0.002324 -0.006863 0.026214 61 0.020070 -0.059765 0.018123 62 0.005800 0.057803 -0.183045 63 -0.048629 -0.136903 -0.116017 64 -0.002958 0.070278 -0.031655 65 0.034754 -0.121954 -0.089875 66 0.005184 0.076801 -0.019044 67 -0.002872 -0.098506 -0.197137 68 -0.002144 0.116854 -0.130425 69 0.023008 -0.081456 -0.271580 70 0.070945 0.086128 -0.152718 71 -0.016256 -0.043524 -0.288067 72 -0.065896 0.102897 -0.162704 73 -0.003145 0.032675 0.051364 74 -0.003030 -0.022960 0.052411 75 0.013872 0.035587 0.017063 76 0.010547 -0.012058 0.065015 77 -0.006269 0.032668 0.005386 78 -0.002555 -0.014806 0.053335 79 0.001539 0.013247 0.103328 80 0.001523 -0.016431 0.023379 81 -0.007541 0.012881 0.100691 82 -0.007153 -0.011428 0.039994 83 0.008585 0.007980 0.114109 84 0.007474 -0.015071 0.049912 85 0.014441 0.012950 0.047393 86 0.001146 0.061902 0.049859 87 -0.004662 0.012172 0.061061 88 -0.004877 0.069076 0.055357 89 -0.011884 0.009874 0.046182 90 0.000754 0.060762 0.052405 91 0.001382 -0.008302 -0.148988 92 0.006241 -0.025942 -0.118392 93 0.003142 -0.006071 -0.159379 94 0.002326 -0.038555 -0.130778 95 -0.005446 -0.010659 -0.157965 96 -0.009109 -0.022836 -0.116361 97 0.000844 0.030106 0.167561 98 0.001380 0.012304 0.167983 99 -0.003024 0.029907 0.171695 100 -0.000459 0.014959 0.169554 101 0.002720 0.028966 0.172606 102 0.000730 0.014436 0.170565 103 0.001600 -0.021847 0.036377 104 0.001761 -0.016488 0.024107 105 -0.000347 -0.021456 0.036084 106 0.001029 -0.017140 0.017049 107 -0.000893 -0.020344 0.036266 108 -0.001579 -0.016710 0.019688 109 -0.001986 -0.174168 -0.171944 110 -0.000623 -0.160418 -0.176255 111 0.001455 -0.173402 -0.171717 112 0.000302 -0.160088 -0.175622 113 -0.000544 -0.170891 -0.175563 114 -0.000601 -0.161351 -0.175789 115 -0.000066 0.063729 -0.208923 116 0.000874 0.072749 -0.203191 117 -0.000333 0.063533 -0.208321 118 -0.002380 0.070981 -0.204437 119 0.000096 0.059899 -0.208800 120 -0.000364 0.072998 -0.201530 121 0.000367 0.068778 -0.341443 122 0.000100 0.064430 -0.339499 123 -0.000085 0.069205 -0.335834 124 0.000200 0.065939 -0.335799 125 -0.000392 0.068178 -0.349462 126 -0.000064 0.063093 -0.350921 127 0.000085 -0.029731 -0.204789 128 0.000009 -0.030377 -0.207383 129 0.000023 -0.030600 -0.209788 130 -0.000048 -0.030676 -0.209514 131 -0.000094 -0.028631 -0.196489 132 -0.000026 -0.028786 -0.195785 133 -0.033444 0.017302 0.009295 134 0.022935 -0.007682 -0.003099 ---------------------------------------- Tot 0.000198 -0.430523 -0.277748 ---------------------------------------- Max 0.892842 Res 0.123317 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.039544 constrained Stress-tensor-Voigt (kbar): -19.12 -17.35 -7.80 -0.02 -0.43 0.05 (Free)E + p*V (eV/cell) -118041.0253 Target enthalpy (eV/cell) -118089.8592 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 2.027 0.465 0.037 0.190 0.248 0.207 0.116 0.070 0.110 0.141 0.113 0.060 0.119 0.152 134 2.086 0.515 0.035 0.213 0.246 0.202 0.115 0.072 0.115 0.146 0.104 0.069 0.113 0.141 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.769 1.796 -0.015 1.753 1.754 1.733 -0.095 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 2 6.794 1.840 -0.030 1.655 1.928 1.679 -0.077 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 3 6.747 1.814 -0.018 1.732 1.735 1.724 -0.094 -0.080 -0.094 0.006 0.004 0.003 0.006 0.008 4 6.772 1.871 -0.039 1.699 1.827 1.670 -0.087 -0.129 -0.072 0.007 0.007 0.006 0.007 0.005 5 6.753 1.818 -0.020 1.735 1.737 1.727 -0.095 -0.081 -0.097 0.006 0.004 0.003 0.006 0.008 6 6.774 1.872 -0.039 1.701 1.826 1.670 -0.087 -0.129 -0.072 0.007 0.007 0.006 0.007 0.005 7 6.756 1.824 -0.024 1.757 1.747 1.706 -0.107 -0.086 -0.091 0.008 0.007 0.004 0.004 0.006 8 6.781 1.866 -0.038 1.654 1.844 1.715 -0.074 -0.133 -0.085 0.005 0.006 0.006 0.007 0.007 9 6.771 1.795 -0.015 1.759 1.755 1.729 -0.096 -0.084 -0.098 0.006 0.004 0.003 0.005 0.006 10 6.796 1.840 -0.030 1.657 1.926 1.680 -0.078 -0.149 -0.079 0.006 0.006 0.003 0.006 0.006 11 6.777 1.863 -0.036 1.691 1.857 1.663 -0.075 -0.135 -0.082 0.006 0.006 0.006 0.007 0.006 12 6.782 1.824 -0.026 1.757 1.747 1.737 -0.110 -0.085 -0.094 0.009 0.008 0.004 0.004 0.007 25 6.810 1.858 -0.042 1.790 1.710 1.768 -0.109 -0.094 -0.104 0.007 0.007 0.006 0.007 0.006 26 6.782 1.862 -0.039 1.732 1.756 1.736 -0.095 -0.106 -0.095 0.006 0.007 0.006 0.007 0.006 27 6.808 1.858 -0.042 1.787 1.711 1.768 -0.108 -0.095 -0.104 0.007 0.007 0.006 0.007 0.006 28 6.783 1.861 -0.039 1.731 1.756 1.737 -0.095 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.787 1.733 1.764 -0.111 -0.098 -0.104 0.006 0.008 0.006 0.008 0.007 30 6.798 1.860 -0.041 1.748 1.750 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.784 1.861 -0.040 1.759 1.733 1.737 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.819 1.861 -0.045 1.767 1.734 1.784 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 33 6.785 1.861 -0.040 1.758 1.735 1.736 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.819 1.861 -0.045 1.768 1.732 1.784 -0.106 -0.098 -0.110 0.007 0.007 0.006 0.008 0.007 35 6.818 1.862 -0.046 1.787 1.726 1.767 -0.111 -0.097 -0.105 0.007 0.007 0.006 0.008 0.007 36 6.782 1.858 -0.038 1.739 1.722 1.770 -0.096 -0.101 -0.103 0.006 0.007 0.006 0.007 0.006 49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.823 1.855 -0.043 1.769 1.755 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 55 6.825 1.855 -0.043 1.767 1.754 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.822 1.856 -0.043 1.768 1.756 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.763 1.755 1.762 -0.103 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 60 6.834 1.855 -0.044 1.772 1.762 1.773 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 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 79 6.819 1.855 -0.041 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 1.749 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 1.746 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 1.766 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 11.139 0.319 0.257 1.973 1.980 1.970 1.976 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.230 0.210 14 11.205 0.362 0.232 1.972 1.981 1.973 1.982 1.974 0.006 0.003 0.007 0.004 0.007 0.230 0.231 0.241 15 11.142 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005 0.007 0.008 0.008 0.007 0.213 0.231 0.212 16 11.205 0.360 0.233 1.972 1.981 1.973 1.982 1.974 0.006 0.003 0.007 0.004 0.007 0.230 0.231 0.242 17 11.177 0.307 0.303 1.982 1.966 1.968 1.982 1.968 0.006 0.008 0.009 0.006 0.003 0.225 0.237 0.208 18 11.188 0.364 0.227 1.970 1.985 1.975 1.979 1.971 0.006 0.003 0.008 0.007 0.007 0.198 0.235 0.254 19 11.196 0.391 0.211 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.237 0.231 0.211 20 11.172 0.304 0.312 1.976 1.977 1.966 1.968 1.975 0.004 0.006 0.009 0.008 0.005 0.200 0.231 0.230 21 11.193 0.388 0.210 1.975 1.982 1.975 1.984 1.969 0.007 0.005 0.008 0.004 0.007 0.236 0.230 0.213 22 11.175 0.301 0.315 1.976 1.977 1.966 1.968 1.975 0.003 0.006 0.009 0.008 0.005 0.202 0.232 0.231 23 11.171 0.333 0.294 1.982 1.963 1.965 1.980 1.970 0.006 0.008 0.009 0.008 0.004 0.224 0.230 0.195 24 11.215 0.380 0.231 1.971 1.983 1.976 1.978 1.974 0.005 0.004 0.008 0.006 0.006 0.201 0.236 0.256 37 11.196 0.386 0.208 1.978 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.227 38 11.215 0.371 0.224 1.978 1.979 1.975 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.236 0.238 39 11.170 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.227 40 11.233 0.434 0.186 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.236 41 11.169 0.338 0.232 1.977 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.227 42 11.234 0.436 0.185 1.977 1.980 1.977 1.979 1.977 0.005 0.004 0.007 0.005 0.006 0.233 0.226 0.236 43 11.193 0.378 0.214 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.223 0.228 0.235 44 11.218 0.373 0.225 1.978 1.978 1.974 1.979 1.977 0.005 0.006 0.007 0.005 0.005 0.239 0.236 0.232 45 11.218 0.390 0.214 1.978 1.980 1.976 1.977 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.232 0.240 46 11.174 0.335 0.237 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.228 47 11.196 0.385 0.210 1.977 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.235 48 11.218 0.374 0.224 1.977 1.978 1.974 1.979 1.977 0.005 0.006 0.006 0.005 0.005 0.239 0.236 0.232 61 11.159 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.226 0.230 62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.233 63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.231 65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.159 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.227 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.227 68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 70 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.228 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 0.230 0.232 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 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 11.171 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 0.232 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 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 0.371 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 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 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 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 = 1128.000 * Maximum dynamic memory allocated = 374 MB outcoor: Relaxed atomic coordinates (fractional): 0.46411310 0.42632905 0.37960500 2 1 O 0.49038772 0.91134731 0.37987020 2 2 O 0.97298149 0.18141414 0.38208041 2 3 O 0.98429876 0.65903135 0.38249960 2 4 O 0.66659020 0.17921321 0.38226835 2 5 O 0.65129810 0.65932448 0.38260823 2 6 O 0.81734639 0.39497600 0.38424286 2 7 O 0.81992906 0.92221224 0.38250028 2 8 O 0.17321554 0.42707655 0.38002200 2 9 O 0.14847538 0.91185986 0.38025184 2 10 O 0.31841149 0.16204004 0.38279179 2 11 O 0.31818378 0.65207167 0.37923391 2 12 O 0.62970024 0.34801697 0.36472434 3 13 Zn 0.66033296 0.82915505 0.37190772 3 14 Zn 1.00549018 0.35535042 0.36506765 3 15 Zn 0.98030963 0.82925629 0.37192486 3 16 Zn 0.31765656 0.30129317 0.36152811 3 17 Zn 0.31866938 0.83951816 0.36985280 3 18 Zn 0.48451215 0.07751854 0.37153780 3 19 Zn 0.50595495 0.61566863 0.35923326 3 20 Zn 0.15117028 0.07796642 0.37163300 3 21 Zn 0.13028909 0.61554798 0.35930021 3 22 Zn 0.81768101 0.05909833 0.36038330 3 23 Zn 0.81751732 0.58690962 0.36970987 3 24 Zn 0.64897714 0.33163372 0.32428671 2 25 O 0.65339606 0.82994291 0.32549920 2 26 O 0.98629745 0.33301972 0.32466469 2 27 O 0.98263999 0.83035701 0.32554851 2 28 O 0.31752289 0.32761321 0.32166810 2 29 O 0.31779770 0.82885369 0.32574882 2 30 O 0.48549619 0.08314792 0.32616697 2 31 O 0.48604421 0.58437259 0.31998795 2 32 O 0.15059934 0.08282578 0.32629205 2 33 O 0.14956755 0.58431683 0.32004431 2 34 O 0.81741998 0.08669328 0.32075518 2 35 O 0.81753489 0.57776931 0.32564238 2 36 O 0.81769037 0.41387760 0.30931654 3 37 Zn 0.81784739 0.91156286 0.30941379 3 38 Zn 0.15121599 0.41353277 0.30841399 3 39 Zn 0.15022467 0.91295865 0.31139631 3 40 Zn 0.48405067 0.41354739 0.30848263 3 41 Zn 0.48550835 0.91291362 0.31149167 3 42 Zn 0.64210359 0.16316193 0.30788098 3 43 Zn 0.66118099 0.67063968 0.30784714 3 44 Zn 0.31776206 0.15358359 0.30872509 3 45 Zn 0.31773625 0.67180048 0.30724950 3 46 Zn 0.99327842 0.16364630 0.30867790 3 47 Zn 0.97428883 0.67070308 0.30819238 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 0.31929548 0.50405299 0.38938212 1 133 Al 0.81960636 0.24297088 0.39365078 1 134 Al coxmol: Writing XMOL coordinates into file pos-4.xyz coceri: Writing CERIUS coordinates into file pos-4.xtl Writing WFSX for COOP/COHP in pos-4.fullBZ.WFSX writewave: Wave Functions Coefficients Number of k-points = 5 Number of Spins = 1 Number of basis orbs = 1814 ****** k-point = 1 -0.113669 0.000000 0.000000 Spin component = 1 Num. wavefunctions = 1814 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 2 0.000000 0.000000 0.000000 Spin component = 1 Num. wavefunctions = 1814 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 3 -0.113669 0.098441 0.000000 Spin component = 1 Num. wavefunctions = 1814 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 4 0.000000 0.098441 0.000000 Spin component = 1 Num. wavefunctions = 1814 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 5 0.113669 0.098441 0.000000 Spin component = 1 Num. wavefunctions = 1814 Use readwfsx utility to print wavefunction coefficients from WFSX file siesta: Eigenvalues (eV): ik is eps 1 1 -23.48 -23.47 -23.42 -23.41 -23.41 -23.31 -23.30 -23.29 -22.82 -22.77 -22.64 -22.58 -22.55 -22.44 -22.34 -22.30 -22.27 -22.23 -22.20 -22.18 -22.14 -22.12 -22.08 -22.06 -22.05 -22.00 -21.99 -21.94 -21.94 -21.91 -21.89 -21.87 -21.83 -21.82 -21.80 -21.77 -21.76 -21.74 -21.74 -21.72 -21.72 -21.70 -21.68 -21.66 -21.66 -21.65 -21.63 -21.63 -21.61 -21.58 -21.57 -21.55 -21.55 -21.54 -21.53 -21.52 -21.52 -21.51 -21.45 -21.36 -21.34 -21.30 -21.21 -21.03 -20.77 -20.65 -12.20 -12.00 -11.93 -11.82 -11.80 -11.78 -11.77 -11.71 -11.65 -11.58 -11.47 -11.42 -11.36 -11.30 -11.28 -11.24 -11.22 -11.22 -11.20 -11.17 -11.14 -11.12 -11.11 -11.08 -11.04 -11.00 -10.98 -10.95 -10.93 -10.92 -10.89 -10.87 -10.85 -10.85 -10.84 -10.84 -10.83 -10.82 -10.81 -10.80 -10.79 -10.78 -10.77 -10.77 -10.77 -10.76 -10.75 -10.75 -10.74 -10.73 -10.72 -10.72 -10.71 -10.70 -10.70 -10.69 -10.69 -10.68 -10.67 -10.67 -10.66 -10.66 -10.65 -10.65 -10.64 -10.64 -10.63 -10.62 -10.62 -10.61 -10.61 -10.60 -10.60 -10.58 -10.58 -10.58 -10.57 -10.56 -10.56 -10.55 -10.55 -10.54 -10.54 -10.54 -10.53 -10.53 -10.52 -10.52 -10.51 -10.50 -10.50 -10.49 -10.48 -10.48 -10.47 -10.47 -10.46 -10.46 -10.45 -10.45 -10.44 -10.44 -10.44 -10.43 -10.43 -10.42 -10.42 -10.41 -10.41 -10.41 -10.40 -10.40 -10.39 -10.38 -10.38 -10.37 -10.36 -10.36 -10.35 -10.35 -10.35 -10.34 -10.34 -10.33 -10.33 -10.32 -10.32 -10.31 -10.30 -10.30 -10.29 -10.29 -10.28 -10.28 -10.27 -10.27 -10.26 -10.26 -10.25 -10.24 -10.23 -10.23 -10.22 -10.22 -10.20 -10.20 -10.19 -10.19 -10.18 -10.18 -10.17 -10.17 -10.16 -10.15 -10.14 -10.13 -10.12 -10.12 -10.11 -10.11 -10.10 -10.09 -10.08 -10.08 -10.07 -10.07 -10.05 -10.05 -10.03 -10.02 -10.02 -10.01 -10.01 -10.00 -10.00 -9.99 -9.99 -9.98 -9.98 -9.98 -9.97 -9.96 -9.95 -9.95 -9.94 -9.94 -9.93 -9.92 -9.90 -9.89 -9.89 -9.88 -9.87 -9.87 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35.89 35.92 35.99 36.01 36.04 36.06 36.09 36.13 36.16 36.18 36.22 36.27 36.33 36.36 36.40 36.46 36.48 36.51 36.54 36.59 36.61 36.64 36.70 36.74 36.77 36.80 36.85 36.91 36.98 37.05 37.09 37.15 37.22 37.39 37.53 37.65 37.70 37.81 37.83 37.91 38.04 38.22 38.26 38.33 38.37 38.46 38.50 38.60 38.73 38.82 38.89 38.94 38.99 39.03 39.11 39.13 39.19 39.26 39.29 39.57 39.69 39.83 39.97 40.04 40.08 40.12 40.25 40.31 40.45 40.54 40.62 40.80 40.90 41.07 41.44 41.60 41.64 41.75 41.87 41.96 42.05 42.14 42.30 42.35 42.54 42.61 42.76 42.84 43.03 43.10 43.30 43.38 43.41 43.56 43.60 43.82 43.94 43.99 44.08 44.20 44.30 44.48 44.56 44.68 44.75 44.86 45.00 45.05 45.22 45.30 45.38 45.42 45.51 45.57 45.62 45.74 45.77 45.86 45.92 45.99 46.07 46.15 46.22 46.28 46.35 46.42 46.43 46.49 46.56 46.62 46.64 46.69 46.79 46.83 46.88 46.91 47.01 47.08 47.15 47.18 47.24 47.34 47.41 47.44 47.48 47.58 47.62 47.68 47.80 47.83 47.86 47.89 47.93 48.01 48.06 48.12 48.20 48.22 48.30 48.36 48.40 48.44 48.51 48.55 48.65 48.70 48.75 48.81 48.87 48.92 48.94 49.02 49.06 49.12 49.19 49.24 49.27 49.34 49.39 49.46 49.51 49.57 49.61 49.65 49.73 49.78 49.78 49.86 49.91 49.96 49.98 50.02 50.04 50.11 50.14 50.22 50.24 50.28 50.32 50.37 50.42 50.46 50.52 50.55 50.61 50.65 50.68 50.73 50.82 50.84 50.89 50.94 50.98 51.02 51.08 51.13 51.17 51.23 51.27 51.33 51.38 51.43 51.47 51.53 51.55 51.60 51.64 51.68 51.73 51.77 51.84 51.87 51.94 51.98 52.07 52.13 52.18 52.23 52.27 52.29 52.37 52.44 52.48 52.63 52.67 52.71 52.80 52.87 52.91 52.99 53.05 53.12 53.13 53.20 53.24 53.31 53.35 53.38 53.48 53.50 53.57 53.66 53.69 53.78 53.82 53.96 54.01 54.03 54.15 54.18 54.26 54.30 54.35 54.36 54.44 54.49 54.54 54.67 54.71 54.81 54.85 54.93 54.98 55.00 55.06 55.20 55.25 55.27 55.32 55.38 55.49 55.53 55.59 55.65 55.75 55.95 56.00 56.12 56.18 56.31 56.37 56.47 56.68 56.79 56.98 57.09 57.19 57.42 57.59 57.74 57.82 57.92 58.05 58.20 58.37 58.53 58.67 58.70 58.79 58.85 58.92 59.00 59.09 59.27 59.36 59.42 59.48 59.51 59.69 59.83 59.92 60.25 60.53 60.66 60.94 61.07 61.11 61.14 61.44 61.83 62.05 62.28 62.51 62.66 62.82 62.99 63.14 63.19 63.44 63.49 63.61 63.81 64.00 64.08 64.46 64.63 64.97 65.15 65.22 65.35 65.73 65.83 66.06 66.51 66.59 66.75 67.38 67.46 67.65 67.80 68.14 68.40 68.98 69.08 83.28 83.53 83.60 83.85 84.14 84.22 98.72 99.14 99.53 99.73 100.09 100.58 100.74 100.99 101.11 101.19 101.38 101.61 101.86 102.06 102.30 102.48 102.52 102.76 102.95 103.03 103.35 103.37 103.61 103.68 103.74 103.90 104.00 104.12 104.19 104.26 104.39 104.48 104.58 104.62 104.82 104.92 105.01 105.13 105.18 105.30 105.37 105.43 105.56 105.64 105.76 105.82 105.94 106.02 106.08 106.14 106.19 106.27 106.29 106.35 106.43 106.57 106.67 106.84 106.94 107.06 107.13 107.24 107.34 107.46 107.53 107.59 107.68 107.72 107.80 107.94 108.01 108.05 108.18 108.37 108.46 108.56 108.60 108.72 108.93 108.99 109.08 109.12 109.24 109.36 109.40 109.45 109.54 109.66 109.77 109.87 109.92 110.01 110.11 110.17 110.22 110.29 110.37 110.48 110.60 110.68 110.78 110.89 111.02 111.11 111.22 111.31 111.40 111.46 111.50 111.56 111.63 111.68 111.88 111.94 111.98 112.11 112.28 112.33 112.43 112.50 112.60 112.72 112.92 112.95 112.97 113.10 113.28 113.46 113.73 113.80 113.88 114.02 114.37 115.21 115.26 115.37 115.48 115.55 116.36 116.47 116.52 116.68 117.16 117.40 117.76 118.06 118.09 118.21 118.73 118.88 118.93 119.04 119.12 119.19 119.27 119.31 119.48 119.56 119.59 119.69 119.79 119.94 120.03 120.16 120.20 120.23 120.39 120.53 120.62 120.76 120.88 120.96 121.09 121.22 121.27 121.34 121.58 121.72 121.83 121.97 122.08 122.18 122.30 122.34 122.48 122.54 122.62 122.71 122.78 122.95 122.99 123.10 123.21 123.36 123.46 123.54 123.63 123.70 123.83 123.94 123.99 124.04 124.16 124.20 124.34 124.45 124.52 124.61 124.84 124.92 124.99 125.01 125.12 125.21 125.31 125.40 125.48 125.60 125.69 125.84 125.89 125.94 125.99 126.08 126.20 126.27 126.30 126.37 126.47 126.48 126.57 126.65 126.71 126.76 126.81 126.89 126.91 127.06 127.11 127.15 127.22 127.29 127.35 127.45 127.55 127.67 127.75 127.81 127.83 127.94 128.02 128.09 128.16 128.24 128.30 128.34 128.47 128.56 128.66 128.73 128.81 128.92 129.03 129.07 129.20 129.25 129.42 129.46 129.59 129.69 129.72 129.80 129.86 129.92 129.96 130.06 130.14 130.23 130.42 130.44 130.51 130.56 130.79 131.03 131.10 131.19 131.29 131.42 131.47 131.54 131.69 131.78 131.89 131.94 132.16 132.29 132.39 132.67 133.64 135.62 siesta: Fermi energy = -4.150875 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 = -11788.415951 siesta: Eions = 140253.829175 siesta: Ena = 12245.797330 siesta: Ekin = 113861.133268 siesta: Enl = -83819.960274 siesta: DEna = -244.786414 siesta: DUscf = 54.498751 siesta: DUext = 0.033933 siesta: Exc = -19932.746661 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -118089.859274 siesta: Etot = -118089.859243 siesta: FreeEng = -118089.859243 siesta: Final energy (eV): siesta: Band Struct. = -11788.415951 siesta: Kinetic = 113861.133268 siesta: Hartree = 2162924.727076 siesta: Ext. field = 0.033933 siesta: Exch.-corr. = -19932.746661 siesta: Ion-electron =-4425747.732567 siesta: Ion-ion = 2050804.725708 siesta: Ekinion = 0.000000 siesta: Total = -118089.859243 siesta: Atomic forces (eV/Ang): siesta: 1 0.030512 -0.014186 -0.005915 siesta: 2 0.010750 -0.012358 0.012317 siesta: 3 -0.003067 -0.009300 -0.010660 siesta: 4 0.015957 -0.006902 -0.004802 siesta: 5 -0.020539 0.003013 -0.012594 siesta: 6 -0.021049 0.010458 -0.019307 siesta: 7 -0.008836 0.003033 0.001261 siesta: 8 0.005509 0.002835 -0.015269 siesta: 9 0.016400 0.008973 0.002442 siesta: 10 0.010941 0.009284 0.014204 siesta: 11 0.002083 0.008764 0.005340 siesta: 12 -0.001201 -0.013911 0.015849 siesta: 13 -0.026474 -0.011498 -0.004407 siesta: 14 -0.025414 -0.025804 -0.022684 siesta: 15 -0.008985 0.007741 -0.002470 siesta: 16 0.025729 -0.021569 -0.039544 siesta: 17 -0.011571 -0.010294 -0.007315 siesta: 18 0.004290 0.001148 0.004837 siesta: 19 -0.006390 -0.012284 0.006510 siesta: 20 0.016051 0.014710 0.009817 siesta: 21 -0.009618 -0.003391 -0.001798 siesta: 22 -0.009138 0.011510 0.016159 siesta: 23 0.008272 0.009973 -0.029012 siesta: 24 -0.000138 0.006857 0.000371 siesta: 25 -0.007285 -0.021464 0.002465 siesta: 26 0.004465 -0.004314 -0.000357 siesta: 27 0.002603 -0.014541 -0.004454 siesta: 28 0.000019 0.004364 0.024809 siesta: 29 0.005113 -0.024206 -0.007441 siesta: 30 -0.003031 -0.004693 0.005061 siesta: 31 0.005961 -0.005402 0.001361 siesta: 32 0.018191 -0.005619 -0.004741 siesta: 33 -0.007830 -0.016190 0.004522 siesta: 34 -0.009379 -0.013747 0.002258 siesta: 35 0.002833 -0.009382 -0.003830 siesta: 36 -0.006282 -0.011592 0.014078 siesta: 37 -0.004221 -0.018035 -0.006503 siesta: 38 -0.004164 -0.008888 -0.012600 siesta: 39 -0.011827 -0.017240 -0.005082 siesta: 40 0.004759 -0.009475 -0.000375 siesta: 41 0.010637 -0.005870 -0.003100 siesta: 42 -0.005253 -0.006828 -0.005863 siesta: 43 0.002672 -0.004497 0.000534 siesta: 44 -0.009699 0.009127 0.010498 siesta: 45 0.000977 0.014399 0.010021 siesta: 46 0.000339 0.000358 -0.001405 siesta: 47 -0.000343 -0.006381 -0.000807 siesta: 48 -0.002112 0.001943 0.019218 siesta: 49 -0.006892 -0.037404 0.589574 siesta: 50 -0.005936 -0.042647 0.376912 siesta: 51 -0.028342 -0.043914 0.096060 siesta: 52 -0.003281 0.023407 0.885581 siesta: 53 0.033083 -0.051142 0.107567 siesta: 54 0.015760 0.020959 0.892842 siesta: 55 -0.062719 0.130749 0.500355 siesta: 56 0.140180 -0.023520 0.395509 siesta: 57 0.060370 0.128631 0.616699 siesta: 58 -0.150995 -0.034874 0.398111 siesta: 59 0.007968 -0.048548 0.716058 siesta: 60 0.002324 -0.006863 0.026214 siesta: 61 0.020070 -0.059765 0.018123 siesta: 62 0.005800 0.057803 -0.183045 siesta: 63 -0.048629 -0.136903 -0.116017 siesta: 64 -0.002958 0.070278 -0.031655 siesta: 65 0.034754 -0.121954 -0.089875 siesta: 66 0.005184 0.076801 -0.019044 siesta: 67 -0.002872 -0.098506 -0.197137 siesta: 68 -0.002144 0.116854 -0.130425 siesta: 69 0.023008 -0.081456 -0.271580 siesta: 70 0.070945 0.086128 -0.152718 siesta: 71 -0.016256 -0.043524 -0.288067 siesta: 72 -0.065896 0.102897 -0.162704 siesta: 73 -0.003145 0.032675 0.051364 siesta: 74 -0.003030 -0.022960 0.052411 siesta: 75 0.013872 0.035587 0.017063 siesta: 76 0.010547 -0.012058 0.065015 siesta: 77 -0.006269 0.032668 0.005386 siesta: 78 -0.002555 -0.014806 0.053335 siesta: 79 0.001539 0.013247 0.103328 siesta: 80 0.001523 -0.016431 0.023379 siesta: 81 -0.007541 0.012881 0.100691 siesta: 82 -0.007153 -0.011428 0.039994 siesta: 83 0.008585 0.007980 0.114109 siesta: 84 0.007474 -0.015071 0.049912 siesta: 85 0.014441 0.012950 0.047393 siesta: 86 0.001146 0.061902 0.049859 siesta: 87 -0.004662 0.012172 0.061061 siesta: 88 -0.004877 0.069076 0.055357 siesta: 89 -0.011884 0.009874 0.046182 siesta: 90 0.000754 0.060762 0.052405 siesta: 91 0.001382 -0.008302 -0.148988 siesta: 92 0.006241 -0.025942 -0.118392 siesta: 93 0.003142 -0.006071 -0.159379 siesta: 94 0.002326 -0.038555 -0.130778 siesta: 95 -0.005446 -0.010659 -0.157965 siesta: 96 -0.009109 -0.022836 -0.116361 siesta: 97 0.000844 0.030106 0.167561 siesta: 98 0.001380 0.012304 0.167983 siesta: 99 -0.003024 0.029907 0.171695 siesta: 100 -0.000459 0.014959 0.169554 siesta: 101 0.002720 0.028966 0.172606 siesta: 102 0.000730 0.014436 0.170565 siesta: 103 0.001600 -0.021847 0.036377 siesta: 104 0.001761 -0.016488 0.024107 siesta: 105 -0.000347 -0.021456 0.036084 siesta: 106 0.001029 -0.017140 0.017049 siesta: 107 -0.000893 -0.020344 0.036266 siesta: 108 -0.001579 -0.016710 0.019688 siesta: 109 -0.001986 -0.174168 -0.171944 siesta: 110 -0.000623 -0.160418 -0.176255 siesta: 111 0.001455 -0.173402 -0.171717 siesta: 112 0.000302 -0.160088 -0.175622 siesta: 113 -0.000544 -0.170891 -0.175563 siesta: 114 -0.000601 -0.161351 -0.175789 siesta: 115 -0.000066 0.063729 -0.208923 siesta: 116 0.000874 0.072749 -0.203191 siesta: 117 -0.000333 0.063533 -0.208321 siesta: 118 -0.002380 0.070981 -0.204437 siesta: 119 0.000096 0.059899 -0.208800 siesta: 120 -0.000364 0.072998 -0.201530 siesta: 121 0.000367 0.068778 -0.341443 siesta: 122 0.000100 0.064430 -0.339499 siesta: 123 -0.000085 0.069205 -0.335834 siesta: 124 0.000200 0.065939 -0.335799 siesta: 125 -0.000392 0.068178 -0.349462 siesta: 126 -0.000064 0.063093 -0.350921 siesta: 127 0.000085 -0.029731 -0.204789 siesta: 128 0.000009 -0.030377 -0.207383 siesta: 129 0.000023 -0.030600 -0.209788 siesta: 130 -0.000048 -0.030676 -0.209514 siesta: 131 -0.000094 -0.028631 -0.196489 siesta: 132 -0.000026 -0.028786 -0.195785 siesta: 133 -0.033444 0.017302 0.009295 siesta: 134 0.022935 -0.007682 -0.003099 siesta: ---------------------------------------- siesta: Tot 0.000198 -0.430523 -0.277748 siesta: Stress tensor (static) (eV/Ang**3): siesta: -0.011934 -0.000011 0.000033 siesta: -0.000011 -0.010831 -0.000270 siesta: 0.000033 -0.000270 -0.004871 siesta: Cell volume = 5301.144543 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: 0.00010033 0.00007513 Ry/Bohr**3 siesta: 0.00921196 0.00689835 eV/Ang**3 siesta: 14.75934528 11.05248687 kBar (Free)E+ p_basis*V_orbitals = -118035.461707 (Free)Eharris+ p_basis*V_orbitals = -118035.461741 siesta: Electric dipole (a.u.) = 0.000000 -0.000000 -1.884138 siesta: Electric dipole (Debye) = 0.000000 -0.000000 -4.789005 Hirshfeld Net Atomic Populations: Atom # Qatom Species 1 -0.342 O 2 -0.392 O 3 -0.336 O 4 -0.375 O 5 -0.332 O 6 -0.375 O 7 -0.337 O 8 -0.377 O 9 -0.341 O 10 -0.390 O 11 -0.383 O 12 -0.316 O 13 0.414 Zn 14 0.338 Zn 15 0.413 Zn 16 0.337 Zn 17 0.350 Zn 18 0.373 Zn 19 0.386 Zn 20 0.367 Zn 21 0.387 Zn 22 0.365 Zn 23 0.383 Zn 24 0.362 Zn 25 -0.343 O 26 -0.355 O 27 -0.343 O 28 -0.355 O 29 -0.339 O 30 -0.350 O 31 -0.354 O 32 -0.339 O 33 -0.353 O 34 -0.339 O 35 -0.336 O 36 -0.357 O 37 0.342 Zn 38 0.332 Zn 39 0.340 Zn 40 0.340 Zn 41 0.340 Zn 42 0.340 Zn 43 0.346 Zn 44 0.337 Zn 45 0.341 Zn 46 0.337 Zn 47 0.347 Zn 48 0.336 Zn 49 -0.340 O 50 -0.343 O 51 -0.340 O 52 -0.349 O 53 -0.340 O 54 -0.350 O 55 -0.339 O 56 -0.339 O 57 -0.342 O 58 -0.340 O 59 -0.343 O 60 -0.338 O 61 0.341 Zn 62 0.335 Zn 63 0.332 Zn 64 0.342 Zn 65 0.332 Zn 66 0.342 Zn 67 0.346 Zn 68 0.339 Zn 69 0.343 Zn 70 0.340 Zn 71 0.344 Zn 72 0.340 Zn 73 -0.341 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 0.358 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 0.528 Al 134 0.511 Al Voronoi Net Atomic Populations: Atom # Qatom Species 1 -0.426 O 2 -0.468 O 3 -0.413 O 4 -0.449 O 5 -0.408 O 6 -0.449 O 7 -0.412 O 8 -0.451 O 9 -0.425 O 10 -0.466 O 11 -0.458 O 12 -0.388 O 13 0.485 Zn 14 0.410 Zn 15 0.485 Zn 16 0.410 Zn 17 0.426 Zn 18 0.441 Zn 19 0.456 Zn 20 0.442 Zn 21 0.456 Zn 22 0.440 Zn 23 0.458 Zn 24 0.431 Zn 25 -0.418 O 26 -0.430 O 27 -0.419 O 28 -0.429 O 29 -0.412 O 30 -0.424 O 31 -0.430 O 32 -0.412 O 33 -0.429 O 34 -0.412 O 35 -0.410 O 36 -0.432 O 37 0.418 Zn 38 0.408 Zn 39 0.413 Zn 40 0.415 Zn 41 0.413 Zn 42 0.415 Zn 43 0.420 Zn 44 0.411 Zn 45 0.417 Zn 46 0.411 Zn 47 0.422 Zn 48 0.411 Zn 49 -0.412 O 50 -0.415 O 51 -0.411 O 52 -0.421 O 53 -0.411 O 54 -0.422 O 55 -0.409 O 56 -0.408 O 57 -0.414 O 58 -0.411 O 59 -0.414 O 60 -0.409 O 61 0.412 Zn 62 0.407 Zn 63 0.406 Zn 64 0.413 Zn 65 0.406 Zn 66 0.413 Zn 67 0.416 Zn 68 0.411 Zn 69 0.414 Zn 70 0.412 Zn 71 0.415 Zn 72 0.412 Zn 73 -0.413 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 0.432 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 0.427 Zn 111 0.427 Zn 112 0.426 Zn 113 0.427 Zn 114 0.427 Zn 115 0.449 Zn 116 0.449 Zn 117 0.449 Zn 118 0.449 Zn 119 0.449 Zn 120 0.449 Zn 121 -0.298 O 122 -0.298 O 123 -0.298 O 124 -0.298 O 125 -0.298 O 126 -0.298 O 127 0.063 H 128 0.062 H 129 0.063 H 130 0.062 H 131 0.062 H 132 0.062 H 133 0.656 Al 134 0.634 Al Dipole moment in unit cell = 0.0000 -0.0000 -4.7890 D Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e * Maximum dynamic memory allocated : Node 0 = 408 MB * Maximum dynamic memory allocated : Node 1 = 414 MB * Maximum dynamic memory allocated : Node 2 = 320 MB * Maximum dynamic memory allocated : Node 3 = 317 MB * Maximum dynamic memory allocated : Node 4 = 399 MB * Maximum dynamic memory allocated : Node 5 = 411 MB * Maximum dynamic memory allocated : Node 6 = 315 MB * Maximum dynamic memory allocated : Node 7 = 314 MB * Maximum dynamic memory allocated : Node 8 = 402 MB * Maximum dynamic memory allocated : Node 9 = 405 MB * Maximum dynamic memory allocated : Node 10 = 313 MB * Maximum dynamic memory allocated : Node 11 = 313 MB * Maximum memory occured during cdiag timer: CPU execution times: timer: Routine Calls Time/call Tot.time % timer: siesta 1 598528.812 598528.812 100.00 timer: Setup 1 22.813 22.813 0.00 timer: bands 1 0.012 0.012 0.00 timer: writewave 2 130.510 261.020 0.04 timer: KSV_init 1 0.010 0.010 0.00 timer: IterMD 66 9017.148 595131.775 99.43 timer: hsparse 66 2.333 153.973 0.03 timer: overlap 66 0.975 64.371 0.01 timer: IterSCF 1114 518.967 578128.915 96.59 timer: kinefsm 132 0.876 115.626 0.02 timer: nlefsm 132 19.865 2622.185 0.44 timer: DHSCF 1181 111.546 131736.061 22.01 timer: DHSCF1 1 3.210 3.210 0.00 timer: DHSCF2 66 95.368 6294.279 1.05 timer: REORD 11955 0.014 162.654 0.03 timer: POISON 1247 2.780 3466.471 0.58 timer: DHSCF3 1181 102.982 121621.159 20.32 timer: rhoofd 1181 22.580 26666.868 4.46 timer: cellXC 1181 11.076 13080.168 2.19 timer: vmat 1180 39.914 47098.009 7.87 timer: MolMec 132 0.000 0.027 0.00 timer: diagon 1114 393.535 438398.280 73.25 timer: c-eigval 5570 24.259 135120.191 22.58 timer: c-buildHS 5570 0.121 674.258 0.11 timer: cdiag 11152 30.001 334567.669 55.90 timer: cdiag1 11152 2.130 23758.458 3.97 timer: cdiag2 11152 10.189 113631.439 18.99 timer: cdiag3 11152 16.169 180313.022 30.13 timer: cdiag4 11150 0.776 8647.889 1.44 timer: c-eigvec 5575 35.956 200457.263 33.49 timer: c-buildD 5570 18.479 102929.978 17.20 timer: DHSCF4 66 57.034 3764.225 0.63 timer: dfscf 66 52.022 3433.463 0.57 timer: overfsm 66 0.735 48.495 0.01 timer: pdos 1 2177.391 2177.391 0.36 timer: optical 1 270.980 270.980 0.05 elaps: ELAPSED times: elaps: Routine Calls Time/call Tot.time % elaps: siesta 1 49983.235 49983.235 100.00 elaps: Setup 1 1.913 1.913 0.00 elaps: bands 1 0.002 0.002 0.00 elaps: writewave 2 10.941 21.882 0.04 elaps: KSV_init 1 0.001 0.001 0.00 elaps: IterMD 66 752.975 49696.334 99.43 elaps: hsparse 66 0.202 13.299 0.03 elaps: overlap 66 0.084 5.575 0.01 elaps: IterSCF 1114 43.335 48275.346 96.58 elaps: kinefsm 132 0.077 10.099 0.02 elaps: nlefsm 132 1.786 235.719 0.47 elaps: DHSCF 1181 9.529 11253.641 22.51 elaps: DHSCF1 1 0.268 0.268 0.00 elaps: DHSCF2 66 7.953 524.904 1.05 elaps: REORD 11955 0.001 13.681 0.03 elaps: POISON 1247 0.232 289.520 0.58 elaps: DHSCF3 1181 8.590 10144.760 20.30 elaps: rhoofd 1181 3.742 4419.478 8.84 elaps: cellXC 1181 0.923 1090.193 2.18 elaps: vmat 1180 3.328 3927.412 7.86 elaps: MolMec 132 0.000 0.005 0.00 elaps: diagon 1114 32.833 36575.891 73.18 elaps: c-eigval 5570 2.023 11268.634 22.54 elaps: c-buildHS 5570 0.011 59.450 0.12 elaps: cdiag 11152 2.492 27790.995 55.60 elaps: cdiag1 11152 0.176 1966.561 3.93 elaps: cdiag2 11152 0.850 9475.285 18.96 elaps: cdiag3 11152 1.349 15043.341 30.10 elaps: cdiag4 11150 0.059 653.179 1.31 elaps: c-eigvec 5575 2.979 16608.205 33.23 elaps: c-buildD 5570 1.560 8689.222 17.38 elaps: DHSCF4 66 8.776 579.220 1.16 elaps: dfscf 66 8.054 531.546 1.06 elaps: overfsm 66 0.065 4.267 0.01 elaps: pdos 1 204.284 204.284 0.41 elaps: optical 1 0.001 0.001 0.00 >> End of run: 8-MAY-2017 13:17:23