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 23:27:48 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input ************************** Dump of input data file **************************** # Created by GDIS version 0.90.0 # SystemLabel pos-7 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 0.160564611 0.593013750 0.410858220 1 0.470298670 0.593901960 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-7 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: 2.95847 12.61677 37.49370 1 133 siesta: 8.66544 12.63567 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 0.16056461 0.59301375 0.41085822 1 133 Al 0.47029867 0.59390196 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 = 174 MB stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -12422.850614 siesta: Eions = 140253.829175 siesta: Ena = 12252.222593 siesta: Ekin = 113551.390822 siesta: Enl = -83700.874797 siesta: DEna = -0.003027 siesta: DUscf = 0.000000 siesta: DUext = 0.000000 siesta: Exc = -19887.759612 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -118176.873137 siesta: Etot = -118038.853196 siesta: FreeEng = -118038.853196 siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118176.8731 -118038.8532 -118038.8532 1.8866 -6.0913 timer: Routine,Calls,Time,% = IterSCF 1 721.971 93.76 elaps: Routine,Calls,Wall,% = IterSCF 1 60.481 94.05 Dipole moment in unit cell = -0.0000 0.0000 30.3415 D Electric field for dipole correction = 0.000000 -0.000000 -0.008386 Ry/Bohr/e siesta: 2 -118998.4529 -117875.0210 -117875.0281 19.4322 4.1911 Dipole moment in unit cell = -0.0000 0.0000 0.8693 D Electric field for dipole correction = 0.000000 -0.000000 -0.000240 Ry/Bohr/e siesta: 3 -118135.5437 -118047.4506 -118047.6172 1.7184 -5.6875 Dipole moment in unit cell = -0.0000 0.0000 2.4556 D Electric field for dipole correction = 0.000000 -0.000000 -0.000679 Ry/Bohr/e siesta: 4 -118092.3468 -118052.2195 -118052.2654 1.2422 -3.7750 Dipole moment in unit cell = -0.0000 0.0000 2.6559 D Electric field for dipole correction = 0.000000 -0.000000 -0.000734 Ry/Bohr/e siesta: 5 -118110.0656 -118044.6286 -118044.7098 1.0244 -2.6665 Dipole moment in unit cell = -0.0000 0.0000 2.1981 D Electric field for dipole correction = 0.000000 -0.000000 -0.000608 Ry/Bohr/e siesta: 6 -118109.0856 -118043.9353 -118043.9824 0.9540 -2.6684 Dipole moment in unit cell = 0.0000 -0.0000 -0.6746 D Electric field for dipole correction = -0.000000 0.000000 0.000186 Ry/Bohr/e siesta: 7 -118100.3506 -118042.3742 -118042.4563 0.8448 -3.0434 Dipole moment in unit cell = 0.0000 -0.0000 -2.5623 D Electric field for dipole correction = -0.000000 0.000000 0.000708 Ry/Bohr/e siesta: 8 -118102.5982 -118039.1478 -118039.2269 1.0594 -3.0180 Dipole moment in unit cell = 0.0000 -0.0000 -4.9935 D Electric field for dipole correction = -0.000000 0.000000 0.001380 Ry/Bohr/e siesta: 9 -118103.3276 -118036.8041 -118036.9010 1.3258 -3.2484 Dipole moment in unit cell = 0.0000 -0.0000 -9.3120 D Electric field for dipole correction = -0.000000 0.000000 0.002574 Ry/Bohr/e siesta: 10 -118103.1675 -118034.5628 -118034.6268 0.5454 -3.8024 Dipole moment in unit cell = 0.0000 -0.0000 -11.6048 D Electric field for dipole correction = -0.000000 0.000000 0.003208 Ry/Bohr/e siesta: 11 -118108.5419 -118032.1580 -118032.2155 0.5067 -3.6942 Dipole moment in unit cell = 0.0000 -0.0000 -12.3609 D Electric field for dipole correction = -0.000000 0.000000 0.003417 Ry/Bohr/e siesta: 12 -118110.3429 -118031.4171 -118031.4299 0.6268 -3.9167 Dipole moment in unit cell = 0.0000 -0.0000 -10.7175 D Electric field for dipole correction = -0.000000 0.000000 0.002962 Ry/Bohr/e siesta: 13 -118106.6632 -118033.9737 -118033.9846 0.8867 -5.0302 Dipole moment in unit cell = 0.0000 -0.0000 -4.2234 D Electric field for dipole correction = -0.000000 0.000000 0.001167 Ry/Bohr/e siesta: 14 -118095.9088 -118038.3761 -118038.3761 0.5797 -5.0456 Dipole moment in unit cell = 0.0000 -0.0000 -2.5558 D Electric field for dipole correction = -0.000000 0.000000 0.000706 Ry/Bohr/e siesta: 15 -118093.0841 -118040.6531 -118040.6940 0.6453 -5.0946 Dipole moment in unit cell = 0.0000 -0.0000 -1.6584 D Electric field for dipole correction = -0.000000 0.000000 0.000458 Ry/Bohr/e siesta: 16 -118093.1778 -118040.5948 -118040.6353 0.6503 -4.9687 Dipole moment in unit cell = 0.0000 -0.0000 -4.4413 D Electric field for dipole correction = -0.000000 0.000000 0.001228 Ry/Bohr/e siesta: 17 -118093.2682 -118040.7209 -118040.7624 0.6714 -5.2411 Dipole moment in unit cell = 0.0000 -0.0000 -3.8219 D Electric field for dipole correction = -0.000000 0.000000 0.001056 Ry/Bohr/e siesta: 18 -118087.6016 -118043.8893 -118043.9324 0.6138 -5.3646 Dipole moment in unit cell = 0.0000 -0.0000 -3.7238 D Electric field for dipole correction = -0.000000 0.000000 0.001029 Ry/Bohr/e siesta: 19 -118085.1185 -118044.1944 -118044.2350 0.5645 -5.2265 Dipole moment in unit cell = 0.0000 -0.0000 -5.4770 D Electric field for dipole correction = -0.000000 0.000000 0.001514 Ry/Bohr/e siesta: 20 -118083.8884 -118044.5699 -118044.6079 0.5355 -5.1583 Dipole moment in unit cell = 0.0000 -0.0000 -5.7827 D Electric field for dipole correction = -0.000000 0.000000 0.001598 Ry/Bohr/e siesta: 21 -118083.6312 -118044.7848 -118044.8613 0.5238 -5.0925 Dipole moment in unit cell = 0.0000 -0.0000 -6.0769 D Electric field for dipole correction = -0.000000 0.000000 0.001680 Ry/Bohr/e siesta: 22 -118083.7970 -118044.7749 -118044.8544 0.5334 -5.1538 Dipole moment in unit cell = 0.0000 -0.0000 -7.0214 D Electric field for dipole correction = -0.000000 0.000000 0.001941 Ry/Bohr/e siesta: 23 -118083.9954 -118045.7965 -118045.8728 0.3939 -5.2096 Dipole moment in unit cell = 0.0000 -0.0000 -7.1107 D Electric field for dipole correction = -0.000000 0.000000 0.001965 Ry/Bohr/e siesta: 24 -118083.0841 -118046.8661 -118046.9226 0.4575 -5.1413 Dipole moment in unit cell = 0.0000 -0.0000 -7.6373 D Electric field for dipole correction = -0.000000 0.000000 0.002111 Ry/Bohr/e siesta: 25 -118083.3129 -118048.0147 -118048.0755 0.3851 -5.1250 Dipole moment in unit cell = 0.0000 -0.0000 -7.5157 D Electric field for dipole correction = -0.000000 0.000000 0.002077 Ry/Bohr/e siesta: 26 -118082.3146 -118050.1055 -118050.1579 0.3969 -5.0313 Dipole moment in unit cell = 0.0000 -0.0000 -7.4788 D Electric field for dipole correction = -0.000000 0.000000 0.002067 Ry/Bohr/e siesta: 27 -118082.3114 -118050.1389 -118050.2031 0.3915 -5.0411 Dipole moment in unit cell = 0.0000 -0.0000 -7.4208 D Electric field for dipole correction = -0.000000 0.000000 0.002051 Ry/Bohr/e siesta: 28 -118081.9126 -118051.6999 -118051.7644 0.3701 -5.0101 Dipole moment in unit cell = 0.0000 -0.0000 -6.7113 D Electric field for dipole correction = -0.000000 0.000000 0.001855 Ry/Bohr/e siesta: 29 -118080.8289 -118056.6513 -118056.7168 0.3283 -4.9652 Dipole moment in unit cell = 0.0000 -0.0000 -6.8503 D Electric field for dipole correction = -0.000000 0.000000 0.001893 Ry/Bohr/e siesta: 30 -118080.9739 -118056.1672 -118056.2198 0.3323 -4.9937 Dipole moment in unit cell = 0.0000 -0.0000 -6.7042 D Electric field for dipole correction = -0.000000 0.000000 0.001853 Ry/Bohr/e siesta: 31 -118081.0017 -118056.5775 -118056.6321 0.3301 -5.0188 Dipole moment in unit cell = 0.0000 -0.0000 -6.5474 D Electric field for dipole correction = -0.000000 0.000000 0.001810 Ry/Bohr/e siesta: 32 -118080.8496 -118059.3290 -118059.3839 0.3133 -4.9648 Dipole moment in unit cell = 0.0000 -0.0000 -6.4821 D Electric field for dipole correction = -0.000000 0.000000 0.001792 Ry/Bohr/e siesta: 33 -118080.9798 -118060.2428 -118060.2900 0.3091 -4.9893 Dipole moment in unit cell = 0.0000 -0.0000 -6.0472 D Electric field for dipole correction = -0.000000 0.000000 0.001671 Ry/Bohr/e siesta: 34 -118080.8048 -118060.7228 -118060.7704 0.3004 -4.9906 Dipole moment in unit cell = 0.0000 -0.0000 -6.2822 D Electric field for dipole correction = -0.000000 0.000000 0.001736 Ry/Bohr/e siesta: 35 -118080.9338 -118061.9193 -118061.9717 0.2868 -4.9940 Dipole moment in unit cell = 0.0000 -0.0000 -6.5180 D Electric field for dipole correction = -0.000000 0.000000 0.001802 Ry/Bohr/e siesta: 36 -118081.2487 -118063.8756 -118063.9279 0.2687 -5.0046 Dipole moment in unit cell = 0.0000 -0.0000 -7.2167 D Electric field for dipole correction = -0.000000 0.000000 0.001995 Ry/Bohr/e siesta: 37 -118081.4643 -118062.7691 -118062.8178 0.2767 -5.0363 Dipole moment in unit cell = 0.0000 -0.0000 -6.8409 D Electric field for dipole correction = -0.000000 0.000000 0.001891 Ry/Bohr/e siesta: 38 -118081.1544 -118063.6598 -118063.7197 0.2673 -4.9835 Dipole moment in unit cell = 0.0000 -0.0000 -6.6680 D Electric field for dipole correction = -0.000000 0.000000 0.001843 Ry/Bohr/e siesta: 39 -118080.9514 -118065.3984 -118065.4495 0.2498 -4.9175 Dipole moment in unit cell = 0.0000 -0.0000 -5.9367 D Electric field for dipole correction = -0.000000 0.000000 0.001641 Ry/Bohr/e siesta: 40 -118080.4413 -118069.4768 -118069.5272 0.2105 -4.8729 Dipole moment in unit cell = 0.0000 -0.0000 -6.1751 D Electric field for dipole correction = -0.000000 0.000000 0.001707 Ry/Bohr/e siesta: 41 -118080.4953 -118069.1818 -118069.2761 0.2139 -4.8967 Dipole moment in unit cell = 0.0000 -0.0000 -5.9182 D Electric field for dipole correction = -0.000000 0.000000 0.001636 Ry/Bohr/e siesta: 42 -118080.2112 -118076.4105 -118076.4659 0.3667 -4.8036 Dipole moment in unit cell = 0.0000 -0.0000 -5.8939 D Electric field for dipole correction = -0.000000 0.000000 0.001629 Ry/Bohr/e siesta: 43 -118080.1994 -118076.5323 -118076.6273 0.1936 -4.8248 Dipole moment in unit cell = 0.0000 -0.0000 -5.7500 D Electric field for dipole correction = -0.000000 0.000000 0.001589 Ry/Bohr/e siesta: 44 -118080.1599 -118075.8250 -118075.9179 0.3029 -4.8338 Dipole moment in unit cell = 0.0000 -0.0000 -5.7737 D Electric field for dipole correction = -0.000000 0.000000 0.001596 Ry/Bohr/e siesta: 45 -118080.1743 -118076.1032 -118076.2067 0.2901 -4.8339 Dipole moment in unit cell = 0.0000 -0.0000 -5.6692 D Electric field for dipole correction = -0.000000 0.000000 0.001567 Ry/Bohr/e siesta: 46 -118080.1637 -118075.8186 -118075.9230 0.3963 -4.8310 Dipole moment in unit cell = 0.0000 -0.0000 -5.3964 D Electric field for dipole correction = -0.000000 0.000000 0.001492 Ry/Bohr/e siesta: 47 -118080.1295 -118076.7679 -118076.8750 0.5131 -4.8308 Dipole moment in unit cell = 0.0000 -0.0000 -5.5743 D Electric field for dipole correction = -0.000000 0.000000 0.001541 Ry/Bohr/e siesta: 48 -118080.1093 -118077.2286 -118077.3281 0.4514 -4.8261 Dipole moment in unit cell = 0.0000 -0.0000 -5.8650 D Electric field for dipole correction = -0.000000 0.000000 0.001621 Ry/Bohr/e siesta: 49 -118080.1742 -118076.6852 -118076.7885 0.1424 -4.8457 Dipole moment in unit cell = 0.0000 -0.0000 -5.7671 D Electric field for dipole correction = -0.000000 0.000000 0.001594 Ry/Bohr/e siesta: 50 -118080.1256 -118076.6449 -118076.7201 0.1417 -4.8478 Dipole moment in unit cell = 0.0000 -0.0000 -5.6872 D Electric field for dipole correction = -0.000000 0.000000 0.001572 Ry/Bohr/e siesta: 51 -118080.0794 -118076.8185 -118076.8975 0.1684 -4.8461 Dipole moment in unit cell = 0.0000 -0.0000 -5.6869 D Electric field for dipole correction = -0.000000 0.000000 0.001572 Ry/Bohr/e siesta: 52 -118080.0938 -118077.1596 -118077.2499 0.1598 -4.8448 Dipole moment in unit cell = 0.0000 -0.0000 -5.7251 D Electric field for dipole correction = -0.000000 0.000000 0.001582 Ry/Bohr/e siesta: 53 -118080.0625 -118076.1993 -118076.2875 0.1498 -4.8385 Dipole moment in unit cell = 0.0000 -0.0000 -5.8380 D Electric field for dipole correction = -0.000000 0.000000 0.001614 Ry/Bohr/e siesta: 54 -118080.0869 -118077.5409 -118077.6283 0.1766 -4.8112 Dipole moment in unit cell = 0.0000 -0.0000 -5.6866 D Electric field for dipole correction = -0.000000 0.000000 0.001572 Ry/Bohr/e siesta: 55 -118080.0358 -118078.7897 -118078.8748 0.2799 -4.8173 Dipole moment in unit cell = 0.0000 -0.0000 -5.4103 D Electric field for dipole correction = -0.000000 0.000000 0.001495 Ry/Bohr/e siesta: 56 -118080.0311 -118079.5962 -118079.6892 0.2533 -4.8730 Dipole moment in unit cell = 0.0000 -0.0000 -5.4822 D Electric field for dipole correction = -0.000000 0.000000 0.001515 Ry/Bohr/e siesta: 57 -118080.0290 -118078.9874 -118079.0787 0.2394 -4.8617 Dipole moment in unit cell = 0.0000 -0.0000 -5.3679 D Electric field for dipole correction = -0.000000 0.000000 0.001484 Ry/Bohr/e siesta: 58 -118080.0046 -118079.1534 -118079.2439 0.1935 -4.9039 Dipole moment in unit cell = 0.0000 -0.0000 -5.2110 D Electric field for dipole correction = -0.000000 0.000000 0.001440 Ry/Bohr/e siesta: 59 -118079.9792 -118079.0826 -118079.1752 0.1818 -4.9405 Dipole moment in unit cell = 0.0000 -0.0000 -5.4460 D Electric field for dipole correction = -0.000000 0.000000 0.001505 Ry/Bohr/e siesta: 60 -118079.9834 -118079.2140 -118079.3139 0.0962 -4.9190 Dipole moment in unit cell = 0.0000 -0.0000 -5.3745 D Electric field for dipole correction = -0.000000 0.000000 0.001486 Ry/Bohr/e siesta: 61 -118079.9356 -118079.7514 -118079.8381 0.1623 -4.9217 Dipole moment in unit cell = 0.0000 -0.0000 -5.3859 D Electric field for dipole correction = -0.000000 0.000000 0.001489 Ry/Bohr/e siesta: 62 -118079.9380 -118079.4831 -118079.5840 0.1585 -4.9231 Dipole moment in unit cell = 0.0000 -0.0000 -5.4590 D Electric field for dipole correction = -0.000000 0.000000 0.001509 Ry/Bohr/e siesta: 63 -118079.9416 -118079.5376 -118079.6394 0.1563 -4.9149 Dipole moment in unit cell = 0.0000 -0.0000 -5.4728 D Electric field for dipole correction = -0.000000 0.000000 0.001513 Ry/Bohr/e siesta: 64 -118079.9496 -118079.5597 -118079.6622 0.1460 -4.9153 Dipole moment in unit cell = 0.0000 -0.0000 -5.4512 D Electric field for dipole correction = -0.000000 0.000000 0.001507 Ry/Bohr/e siesta: 65 -118079.9496 -118079.6572 -118079.7582 0.1371 -4.9184 Dipole moment in unit cell = 0.0000 -0.0000 -5.4979 D Electric field for dipole correction = -0.000000 0.000000 0.001520 Ry/Bohr/e siesta: 66 -118079.9399 -118079.6432 -118079.7419 0.1414 -4.9097 Dipole moment in unit cell = 0.0000 -0.0000 -5.3976 D Electric field for dipole correction = -0.000000 0.000000 0.001492 Ry/Bohr/e siesta: 67 -118079.9627 -118079.8690 -118079.9686 0.1315 -4.9287 Dipole moment in unit cell = 0.0000 -0.0000 -5.3872 D Electric field for dipole correction = -0.000000 0.000000 0.001489 Ry/Bohr/e siesta: 68 -118079.9543 -118080.0464 -118080.1444 0.1534 -4.9256 Dipole moment in unit cell = 0.0000 -0.0000 -5.5178 D Electric field for dipole correction = -0.000000 0.000000 0.001525 Ry/Bohr/e siesta: 69 -118079.9441 -118079.4018 -118079.5017 0.1398 -4.9073 Dipole moment in unit cell = 0.0000 -0.0000 -5.4912 D Electric field for dipole correction = -0.000000 0.000000 0.001518 Ry/Bohr/e siesta: 70 -118079.9525 -118079.0587 -118079.1595 0.1204 -4.9154 Dipole moment in unit cell = 0.0000 -0.0000 -5.4364 D Electric field for dipole correction = -0.000000 0.000000 0.001503 Ry/Bohr/e siesta: 71 -118079.9421 -118079.6037 -118079.7021 0.1596 -4.9201 Dipole moment in unit cell = 0.0000 -0.0000 -5.4257 D Electric field for dipole correction = -0.000000 0.000000 0.001500 Ry/Bohr/e siesta: 72 -118079.9396 -118079.5026 -118079.6077 0.1669 -4.9179 Dipole moment in unit cell = 0.0000 -0.0000 -5.4515 D Electric field for dipole correction = -0.000000 0.000000 0.001507 Ry/Bohr/e siesta: 73 -118079.9271 -118079.4646 -118079.5690 0.1672 -4.9100 Dipole moment in unit cell = 0.0000 -0.0000 -5.4753 D Electric field for dipole correction = -0.000000 0.000000 0.001513 Ry/Bohr/e siesta: 74 -118079.9251 -118079.6650 -118079.7717 0.1496 -4.9059 Dipole moment in unit cell = 0.0000 -0.0000 -5.4845 D Electric field for dipole correction = -0.000000 0.000000 0.001516 Ry/Bohr/e siesta: 75 -118079.9248 -118079.4812 -118079.5858 0.1479 -4.9032 Dipole moment in unit cell = 0.0000 -0.0000 -5.4630 D Electric field for dipole correction = -0.000000 0.000000 0.001510 Ry/Bohr/e siesta: 76 -118079.9310 -118079.4000 -118079.5051 0.1383 -4.9097 Dipole moment in unit cell = 0.0000 -0.0000 -5.4659 D Electric field for dipole correction = -0.000000 0.000000 0.001511 Ry/Bohr/e siesta: 77 -118079.9136 -118079.7293 -118079.8336 0.1546 -4.9016 Dipole moment in unit cell = 0.0000 -0.0000 -5.5622 D Electric field for dipole correction = -0.000000 0.000000 0.001537 Ry/Bohr/e siesta: 78 -118079.9046 -118079.3927 -118079.4980 0.1673 -4.8845 Dipole moment in unit cell = 0.0000 -0.0000 -5.4170 D Electric field for dipole correction = -0.000000 0.000000 0.001497 Ry/Bohr/e siesta: 79 -118079.9203 -118080.3842 -118080.4914 0.1735 -4.9048 Dipole moment in unit cell = 0.0000 -0.0000 -5.4578 D Electric field for dipole correction = -0.000000 0.000000 0.001509 Ry/Bohr/e siesta: 80 -118079.9153 -118079.8222 -118079.9276 0.1623 -4.9021 Dipole moment in unit cell = 0.0000 -0.0000 -5.4296 D Electric field for dipole correction = -0.000000 0.000000 0.001501 Ry/Bohr/e siesta: 81 -118079.9103 -118080.2496 -118080.3558 0.1715 -4.8995 Dipole moment in unit cell = 0.0000 -0.0000 -5.3979 D Electric field for dipole correction = -0.000000 0.000000 0.001492 Ry/Bohr/e siesta: 82 -118079.9115 -118080.6243 -118080.7318 0.1597 -4.9068 Dipole moment in unit cell = 0.0000 -0.0000 -5.3429 D Electric field for dipole correction = -0.000000 0.000000 0.001477 Ry/Bohr/e siesta: 83 -118079.9323 -118080.4927 -118080.6004 0.1637 -4.9170 Dipole moment in unit cell = 0.0000 -0.0000 -5.4124 D Electric field for dipole correction = -0.000000 0.000000 0.001496 Ry/Bohr/e siesta: 84 -118079.9205 -118079.7689 -118079.8744 0.1464 -4.9059 Dipole moment in unit cell = 0.0000 -0.0000 -5.3326 D Electric field for dipole correction = -0.000000 0.000000 0.001474 Ry/Bohr/e siesta: 85 -118079.9220 -118079.2568 -118079.3617 0.1442 -4.9217 Dipole moment in unit cell = 0.0000 -0.0000 -5.4498 D Electric field for dipole correction = -0.000000 0.000000 0.001506 Ry/Bohr/e siesta: 86 -118079.9195 -118080.1443 -118080.2519 0.1660 -4.9005 Dipole moment in unit cell = 0.0000 -0.0000 -5.1118 D Electric field for dipole correction = -0.000000 0.000000 0.001413 Ry/Bohr/e siesta: 87 -118079.9011 -118079.4992 -118079.6058 0.1487 -4.9295 Dipole moment in unit cell = 0.0000 -0.0000 -5.1344 D Electric field for dipole correction = -0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 88 -118079.9206 -118078.9839 -118079.0930 0.1227 -4.9394 Dipole moment in unit cell = 0.0000 -0.0000 -5.1343 D Electric field for dipole correction = -0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 89 -118079.9175 -118079.3869 -118079.4951 0.1323 -4.9388 Dipole moment in unit cell = 0.0000 -0.0000 -5.2168 D Electric field for dipole correction = -0.000000 0.000000 0.001442 Ry/Bohr/e siesta: 90 -118079.9045 -118078.7280 -118078.8359 0.1164 -4.9191 Dipole moment in unit cell = 0.0000 -0.0000 -5.1848 D Electric field for dipole correction = -0.000000 0.000000 0.001433 Ry/Bohr/e siesta: 91 -118079.9040 -118078.9901 -118079.0967 0.1301 -4.9234 Dipole moment in unit cell = 0.0000 -0.0000 -5.1725 D Electric field for dipole correction = -0.000000 0.000000 0.001430 Ry/Bohr/e siesta: 92 -118079.9019 -118079.0260 -118079.1336 0.1252 -4.9205 Dipole moment in unit cell = 0.0000 -0.0000 -5.1391 D Electric field for dipole correction = -0.000000 0.000000 0.001420 Ry/Bohr/e siesta: 93 -118079.9052 -118078.7501 -118078.8583 0.1270 -4.9222 Dipole moment in unit cell = 0.0000 -0.0000 -5.1135 D Electric field for dipole correction = -0.000000 0.000000 0.001413 Ry/Bohr/e siesta: 94 -118079.9115 -118078.9960 -118079.1041 0.1240 -4.9273 Dipole moment in unit cell = 0.0000 -0.0000 -5.1135 D Electric field for dipole correction = -0.000000 0.000000 0.001413 Ry/Bohr/e siesta: 95 -118079.9077 -118078.9596 -118079.0674 0.1251 -4.9287 Dipole moment in unit cell = 0.0000 -0.0000 -5.1402 D Electric field for dipole correction = -0.000000 0.000000 0.001421 Ry/Bohr/e siesta: 96 -118079.9083 -118079.1927 -118079.3008 0.1321 -4.9214 Dipole moment in unit cell = 0.0000 -0.0000 -5.2425 D Electric field for dipole correction = -0.000000 0.000000 0.001449 Ry/Bohr/e siesta: 97 -118079.9074 -118077.4568 -118077.5646 0.1071 -4.9193 Dipole moment in unit cell = 0.0000 -0.0000 -5.1237 D Electric field for dipole correction = -0.000000 0.000000 0.001416 Ry/Bohr/e siesta: 98 -118079.9027 -118077.7070 -118077.8154 0.1020 -4.9282 Dipole moment in unit cell = 0.0000 -0.0000 -5.1714 D Electric field for dipole correction = -0.000000 0.000000 0.001429 Ry/Bohr/e siesta: 99 -118079.9019 -118078.4847 -118078.5932 0.1162 -4.9214 Dipole moment in unit cell = 0.0000 -0.0000 -5.1127 D Electric field for dipole correction = -0.000000 0.000000 0.001413 Ry/Bohr/e siesta: 100 -118079.9142 -118078.0687 -118078.1760 0.1109 -4.9391 Dipole moment in unit cell = 0.0000 -0.0000 -5.0376 D Electric field for dipole correction = -0.000000 0.000000 0.001392 Ry/Bohr/e siesta: 101 -118079.9051 -118077.8744 -118077.9829 0.1108 -4.9384 Dipole moment in unit cell = 0.0000 -0.0000 -5.0914 D Electric field for dipole correction = -0.000000 0.000000 0.001407 Ry/Bohr/e siesta: 102 -118079.9141 -118077.7997 -118077.9109 0.1039 -4.9393 Dipole moment in unit cell = 0.0000 -0.0000 -5.0447 D Electric field for dipole correction = -0.000000 0.000000 0.001394 Ry/Bohr/e siesta: 103 -118079.9159 -118077.4546 -118077.5636 0.1067 -4.9374 Dipole moment in unit cell = 0.0000 -0.0000 -5.0963 D Electric field for dipole correction = -0.000000 0.000000 0.001409 Ry/Bohr/e siesta: 104 -118079.9094 -118077.9504 -118078.0587 0.1113 -4.9345 Dipole moment in unit cell = 0.0000 -0.0000 -5.1484 D Electric field for dipole correction = -0.000000 0.000000 0.001423 Ry/Bohr/e siesta: 105 -118079.8933 -118077.0871 -118077.1965 0.1192 -4.9236 Dipole moment in unit cell = 0.0000 -0.0000 -5.1197 D Electric field for dipole correction = -0.000000 0.000000 0.001415 Ry/Bohr/e siesta: 106 -118079.9114 -118077.8763 -118077.9861 0.1077 -4.9267 Dipole moment in unit cell = 0.0000 -0.0000 -5.0983 D Electric field for dipole correction = -0.000000 0.000000 0.001409 Ry/Bohr/e siesta: 107 -118079.9078 -118077.7292 -118077.8383 0.0990 -4.9349 Dipole moment in unit cell = 0.0000 -0.0000 -5.0818 D Electric field for dipole correction = -0.000000 0.000000 0.001405 Ry/Bohr/e siesta: 108 -118079.9084 -118077.8404 -118077.9491 0.0988 -4.9366 Dipole moment in unit cell = 0.0000 -0.0000 -5.1332 D Electric field for dipole correction = -0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 109 -118079.9135 -118077.6755 -118077.7843 0.0972 -4.9327 Dipole moment in unit cell = 0.0000 -0.0000 -5.1123 D Electric field for dipole correction = -0.000000 0.000000 0.001413 Ry/Bohr/e siesta: 110 -118079.9085 -118078.0821 -118078.1910 0.1081 -4.9330 Dipole moment in unit cell = 0.0000 -0.0000 -5.0671 D Electric field for dipole correction = -0.000000 0.000000 0.001401 Ry/Bohr/e siesta: 111 -118079.9188 -118077.5011 -118077.6094 0.0969 -4.9444 Dipole moment in unit cell = 0.0000 -0.0000 -5.0404 D Electric field for dipole correction = -0.000000 0.000000 0.001393 Ry/Bohr/e siesta: 112 -118079.9106 -118077.2571 -118077.3664 0.0869 -4.9403 Dipole moment in unit cell = 0.0000 -0.0000 -5.0957 D Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e siesta: 113 -118079.9082 -118077.3404 -118077.4509 0.0932 -4.9353 Dipole moment in unit cell = 0.0000 -0.0000 -5.1151 D Electric field for dipole correction = -0.000000 0.000000 0.001414 Ry/Bohr/e siesta: 114 -118079.9082 -118077.7555 -118077.8649 0.0939 -4.9364 Dipole moment in unit cell = 0.0000 -0.0000 -5.0876 D Electric field for dipole correction = -0.000000 0.000000 0.001406 Ry/Bohr/e siesta: 115 -118079.9086 -118077.6538 -118077.7636 0.0947 -4.9372 Dipole moment in unit cell = 0.0000 -0.0000 -5.0534 D Electric field for dipole correction = -0.000000 0.000000 0.001397 Ry/Bohr/e siesta: 116 -118079.9117 -118076.9178 -118077.0276 0.0972 -4.9384 Dipole moment in unit cell = 0.0000 -0.0000 -5.0630 D Electric field for dipole correction = -0.000000 0.000000 0.001399 Ry/Bohr/e siesta: 117 -118079.9203 -118077.6692 -118077.7786 0.0996 -4.9354 Dipole moment in unit cell = 0.0000 -0.0000 -5.0249 D Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e siesta: 118 -118079.9056 -118078.1239 -118078.2335 0.1042 -4.9415 Dipole moment in unit cell = 0.0000 -0.0000 -5.1638 D Electric field for dipole correction = -0.000000 0.000000 0.001427 Ry/Bohr/e siesta: 119 -118079.9011 -118076.8800 -118076.9910 0.1079 -4.9272 Dipole moment in unit cell = 0.0000 -0.0000 -5.0373 D Electric field for dipole correction = -0.000000 0.000000 0.001392 Ry/Bohr/e siesta: 120 -118079.9137 -118077.5709 -118077.6825 0.0927 -4.9446 Dipole moment in unit cell = 0.0000 -0.0000 -5.1022 D Electric field for dipole correction = -0.000000 0.000000 0.001410 Ry/Bohr/e siesta: 121 -118079.9202 -118077.7489 -118077.8583 0.0827 -4.9333 Dipole moment in unit cell = 0.0000 -0.0000 -5.1048 D Electric field for dipole correction = -0.000000 0.000000 0.001411 Ry/Bohr/e siesta: 122 -118079.9204 -118078.1374 -118078.2460 0.0920 -4.9307 Dipole moment in unit cell = 0.0000 -0.0000 -5.0923 D Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e siesta: 123 -118079.9257 -118077.6709 -118077.7793 0.0837 -4.9357 Dipole moment in unit cell = 0.0000 -0.0000 -5.0805 D Electric field for dipole correction = -0.000000 0.000000 0.001404 Ry/Bohr/e siesta: 124 -118079.9237 -118077.6947 -118077.8035 0.0787 -4.9348 Dipole moment in unit cell = 0.0000 -0.0000 -5.1326 D Electric field for dipole correction = -0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 125 -118079.9121 -118077.5844 -118077.6935 0.0862 -4.9253 Dipole moment in unit cell = 0.0000 -0.0000 -5.1359 D Electric field for dipole correction = -0.000000 0.000000 0.001420 Ry/Bohr/e siesta: 126 -118079.9130 -118077.8122 -118077.9204 0.0880 -4.9258 Dipole moment in unit cell = 0.0000 -0.0000 -5.1233 D Electric field for dipole correction = -0.000000 0.000000 0.001416 Ry/Bohr/e siesta: 127 -118079.9154 -118077.8203 -118077.9288 0.0877 -4.9281 Dipole moment in unit cell = 0.0000 -0.0000 -5.1296 D Electric field for dipole correction = -0.000000 0.000000 0.001418 Ry/Bohr/e siesta: 128 -118079.9124 -118077.6459 -118077.7544 0.0853 -4.9281 Dipole moment in unit cell = 0.0000 -0.0000 -5.1492 D Electric field for dipole correction = -0.000000 0.000000 0.001423 Ry/Bohr/e siesta: 129 -118079.9122 -118077.7195 -118077.8280 0.0863 -4.9255 Dipole moment in unit cell = 0.0000 -0.0000 -5.1613 D Electric field for dipole correction = -0.000000 0.000000 0.001427 Ry/Bohr/e siesta: 130 -118079.9158 -118077.0297 -118077.1380 0.0842 -4.9245 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: 131 -118079.9075 -118077.5139 -118077.6224 0.1005 -4.9374 Dipole moment in unit cell = 0.0000 -0.0000 -5.1812 D Electric field for dipole correction = -0.000000 0.000000 0.001432 Ry/Bohr/e siesta: 132 -118079.9119 -118077.6789 -118077.7889 0.0896 -4.9182 Dipole moment in unit cell = 0.0000 -0.0000 -5.0915 D Electric field for dipole correction = -0.000000 0.000000 0.001407 Ry/Bohr/e siesta: 133 -118079.9240 -118078.2086 -118078.3190 0.0979 -4.9316 Dipole moment in unit cell = 0.0000 -0.0000 -5.1269 D Electric field for dipole correction = -0.000000 0.000000 0.001417 Ry/Bohr/e siesta: 134 -118079.9116 -118077.5267 -118077.6349 0.0833 -4.9282 Dipole moment in unit cell = 0.0000 -0.0000 -5.2129 D Electric field for dipole correction = -0.000000 0.000000 0.001441 Ry/Bohr/e siesta: 135 -118079.9021 -118077.7993 -118077.9082 0.1039 -4.9190 Dipole moment in unit cell = 0.0000 -0.0000 -5.1788 D Electric field for dipole correction = -0.000000 0.000000 0.001431 Ry/Bohr/e siesta: 136 -118079.9046 -118077.5437 -118077.6524 0.0909 -4.9159 Dipole moment in unit cell = 0.0000 -0.0000 -5.1612 D Electric field for dipole correction = -0.000000 0.000000 0.001427 Ry/Bohr/e siesta: 137 -118079.9125 -118077.9484 -118078.0566 0.0954 -4.9266 Dipole moment in unit cell = 0.0000 -0.0000 -5.1856 D Electric field for dipole correction = -0.000000 0.000000 0.001433 Ry/Bohr/e siesta: 138 -118079.9070 -118077.6830 -118077.7916 0.0910 -4.9229 Dipole moment in unit cell = 0.0000 -0.0000 -5.1625 D Electric field for dipole correction = -0.000000 0.000000 0.001427 Ry/Bohr/e siesta: 139 -118079.9162 -118077.5483 -118077.6567 0.0887 -4.9259 Dipole moment in unit cell = 0.0000 -0.0000 -5.1668 D Electric field for dipole correction = -0.000000 0.000000 0.001428 Ry/Bohr/e siesta: 140 -118079.9103 -118077.8985 -118078.0071 0.0895 -4.9248 Dipole moment in unit cell = 0.0000 -0.0000 -5.1202 D Electric field for dipole correction = -0.000000 0.000000 0.001415 Ry/Bohr/e siesta: 141 -118079.9093 -118078.0465 -118078.1552 0.0980 -4.9297 Dipole moment in unit cell = 0.0000 -0.0000 -5.1091 D Electric field for dipole correction = -0.000000 0.000000 0.001412 Ry/Bohr/e siesta: 142 -118079.9112 -118077.9678 -118078.0762 0.0926 -4.9336 Dipole moment in unit cell = 0.0000 -0.0000 -5.1052 D Electric field for dipole correction = -0.000000 0.000000 0.001411 Ry/Bohr/e siesta: 143 -118079.9120 -118077.4022 -118077.5103 0.0822 -4.9271 Dipole moment in unit cell = 0.0000 -0.0000 -5.1191 D Electric field for dipole correction = -0.000000 0.000000 0.001415 Ry/Bohr/e siesta: 144 -118079.9191 -118078.2337 -118078.3448 0.0915 -4.9291 Dipole moment in unit cell = 0.0000 -0.0000 -5.0450 D Electric field for dipole correction = -0.000000 0.000000 0.001394 Ry/Bohr/e siesta: 145 -118079.9054 -118077.4393 -118077.5479 0.0945 -4.9347 Dipole moment in unit cell = 0.0000 -0.0000 -5.2199 D Electric field for dipole correction = -0.000000 0.000000 0.001443 Ry/Bohr/e siesta: 146 -118079.8916 -118077.5028 -118077.6122 0.1016 -4.9088 Dipole moment in unit cell = 0.0000 -0.0000 -5.2133 D Electric field for dipole correction = -0.000000 0.000000 0.001441 Ry/Bohr/e siesta: 147 -118079.8879 -118076.9559 -118077.0653 0.0945 -4.8974 Dipole moment in unit cell = 0.0000 -0.0000 -5.1026 D Electric field for dipole correction = -0.000000 0.000000 0.001410 Ry/Bohr/e siesta: 148 -118079.9049 -118077.5234 -118077.6328 0.1052 -4.9295 Dipole moment in unit cell = 0.0000 -0.0000 -5.2622 D Electric field for dipole correction = -0.000000 0.000000 0.001454 Ry/Bohr/e siesta: 149 -118079.8851 -118077.5234 -118077.6337 0.0866 -4.9034 Dipole moment in unit cell = 0.0000 -0.0000 -5.2294 D Electric field for dipole correction = -0.000000 0.000000 0.001445 Ry/Bohr/e siesta: 150 -118079.8876 -118077.6713 -118077.7809 0.0947 -4.9073 Dipole moment in unit cell = 0.0000 -0.0000 -5.1841 D Electric field for dipole correction = -0.000000 0.000000 0.001433 Ry/Bohr/e siesta: 151 -118079.8882 -118077.5589 -118077.6683 0.0919 -4.9122 Dipole moment in unit cell = 0.0000 -0.0000 -5.2368 D Electric field for dipole correction = -0.000000 0.000000 0.001447 Ry/Bohr/e siesta: 152 -118079.8961 -118077.5493 -118077.6585 0.1109 -4.9067 Dipole moment in unit cell = 0.0000 -0.0000 -5.2565 D Electric field for dipole correction = -0.000000 0.000000 0.001453 Ry/Bohr/e siesta: 153 -118079.8847 -118077.6329 -118077.7427 0.0874 -4.8973 Dipole moment in unit cell = 0.0000 -0.0000 -5.2407 D Electric field for dipole correction = -0.000000 0.000000 0.001449 Ry/Bohr/e siesta: 154 -118079.8917 -118077.9834 -118078.0942 0.1117 -4.9050 Dipole moment in unit cell = 0.0000 -0.0000 -5.2402 D Electric field for dipole correction = -0.000000 0.000000 0.001448 Ry/Bohr/e siesta: 155 -118079.8792 -118076.8658 -118076.9747 0.0900 -4.8974 Dipole moment in unit cell = 0.0000 -0.0000 -5.3298 D Electric field for dipole correction = -0.000000 0.000000 0.001473 Ry/Bohr/e siesta: 156 -118079.8794 -118077.6708 -118077.7827 0.0893 -4.8898 Dipole moment in unit cell = 0.0000 -0.0000 -5.1486 D Electric field for dipole correction = -0.000000 0.000000 0.001423 Ry/Bohr/e siesta: 157 -118079.8905 -118077.6118 -118077.7231 0.0835 -4.9180 Dipole moment in unit cell = 0.0000 -0.0000 -5.2624 D Electric field for dipole correction = -0.000000 0.000000 0.001455 Ry/Bohr/e siesta: 158 -118079.8863 -118077.0958 -118077.2066 0.0846 -4.8967 Dipole moment in unit cell = 0.0000 -0.0000 -5.1929 D Electric field for dipole correction = -0.000000 0.000000 0.001435 Ry/Bohr/e siesta: 159 -118079.8962 -118077.1350 -118077.2446 0.0840 -4.9147 Dipole moment in unit cell = 0.0000 -0.0000 -5.1156 D Electric field for dipole correction = -0.000000 0.000000 0.001414 Ry/Bohr/e siesta: 160 -118079.8983 -118077.1485 -118077.2585 0.0952 -4.9120 Dipole moment in unit cell = 0.0000 -0.0000 -5.2168 D Electric field for dipole correction = -0.000000 0.000000 0.001442 Ry/Bohr/e siesta: 161 -118079.8864 -118076.7325 -118076.8432 0.0753 -4.9025 Dipole moment in unit cell = 0.0000 -0.0000 -5.3253 D Electric field for dipole correction = -0.000000 0.000000 0.001472 Ry/Bohr/e siesta: 162 -118079.8847 -118076.8001 -118076.9102 0.0744 -4.8863 Dipole moment in unit cell = 0.0000 -0.0000 -5.2472 D Electric field for dipole correction = -0.000000 0.000000 0.001450 Ry/Bohr/e siesta: 163 -118079.8966 -118077.0949 -118077.2063 0.0878 -4.9026 Dipole moment in unit cell = 0.0000 -0.0000 -5.2145 D Electric field for dipole correction = -0.000000 0.000000 0.001441 Ry/Bohr/e siesta: 164 -118079.8870 -118076.7920 -118076.9029 0.0984 -4.9076 Dipole moment in unit cell = 0.0000 -0.0000 -5.2664 D Electric field for dipole correction = -0.000000 0.000000 0.001456 Ry/Bohr/e siesta: 165 -118079.8909 -118077.8691 -118077.9797 0.1083 -4.8986 Dipole moment in unit cell = 0.0000 -0.0000 -5.2291 D Electric field for dipole correction = -0.000000 0.000000 0.001445 Ry/Bohr/e siesta: 166 -118079.8918 -118077.5691 -118077.6792 0.0875 -4.9036 Dipole moment in unit cell = 0.0000 -0.0000 -5.2594 D Electric field for dipole correction = -0.000000 0.000000 0.001454 Ry/Bohr/e siesta: 167 -118079.8881 -118077.6202 -118077.7298 0.0935 -4.9001 Dipole moment in unit cell = 0.0000 -0.0000 -5.2989 D Electric field for dipole correction = -0.000000 0.000000 0.001465 Ry/Bohr/e siesta: 168 -118079.8872 -118077.5342 -118077.6438 0.0905 -4.8931 Dipole moment in unit cell = 0.0000 -0.0000 -5.2258 D Electric field for dipole correction = -0.000000 0.000000 0.001444 Ry/Bohr/e siesta: 169 -118079.8901 -118077.7976 -118077.9074 0.0811 -4.9067 Dipole moment in unit cell = 0.0000 -0.0000 -5.2846 D Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e siesta: 170 -118079.8825 -118077.3832 -118077.4938 0.0791 -4.8860 Dipole moment in unit cell = 0.0000 -0.0000 -5.1530 D Electric field for dipole correction = -0.000000 0.000000 0.001424 Ry/Bohr/e siesta: 171 -118079.9000 -118077.4027 -118077.5132 0.0868 -4.9098 Dipole moment in unit cell = 0.0000 -0.0000 -5.3080 D Electric field for dipole correction = -0.000000 0.000000 0.001467 Ry/Bohr/e siesta: 172 -118079.8938 -118078.1483 -118078.2586 0.0989 -4.8925 Dipole moment in unit cell = 0.0000 -0.0000 -5.1915 D Electric field for dipole correction = -0.000000 0.000000 0.001435 Ry/Bohr/e siesta: 173 -118079.8925 -118077.9655 -118078.0765 0.1048 -4.9105 Dipole moment in unit cell = 0.0000 -0.0000 -5.2694 D Electric field for dipole correction = -0.000000 0.000000 0.001456 Ry/Bohr/e siesta: 174 -118079.8881 -118077.6178 -118077.7276 0.0903 -4.8988 Dipole moment in unit cell = 0.0000 -0.0000 -5.2662 D Electric field for dipole correction = -0.000000 0.000000 0.001456 Ry/Bohr/e siesta: 175 -118079.8802 -118077.6984 -118077.8082 0.0826 -4.8879 Dipole moment in unit cell = 0.0000 -0.0000 -5.2503 D Electric field for dipole correction = -0.000000 0.000000 0.001451 Ry/Bohr/e siesta: 176 -118079.8838 -118077.2270 -118077.3357 0.0822 -4.8971 Dipole moment in unit cell = 0.0000 -0.0000 -5.2866 D Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e siesta: 177 -118079.8777 -118077.2188 -118077.3284 0.0763 -4.8877 Dipole moment in unit cell = 0.0000 -0.0000 -5.3304 D Electric field for dipole correction = -0.000000 0.000000 0.001473 Ry/Bohr/e siesta: 178 -118079.8788 -118078.4976 -118078.6086 0.0999 -4.8811 Dipole moment in unit cell = 0.0000 -0.0000 -5.1286 D Electric field for dipole correction = -0.000000 0.000000 0.001418 Ry/Bohr/e siesta: 179 -118079.8913 -118077.7635 -118077.8723 0.0810 -4.9134 Dipole moment in unit cell = 0.0000 -0.0000 -5.2564 D Electric field for dipole correction = -0.000000 0.000000 0.001453 Ry/Bohr/e siesta: 180 -118079.8860 -118076.9032 -118077.0125 0.0934 -4.8833 Dipole moment in unit cell = 0.0000 -0.0000 -5.2157 D Electric field for dipole correction = -0.000000 0.000000 0.001442 Ry/Bohr/e siesta: 181 -118079.8927 -118077.8950 -118078.0038 0.0959 -4.9084 Dipole moment in unit cell = 0.0000 -0.0000 -5.3943 D Electric field for dipole correction = -0.000000 0.000000 0.001491 Ry/Bohr/e siesta: 182 -118079.8772 -118077.8699 -118077.9782 0.0863 -4.8751 Dipole moment in unit cell = 0.0000 -0.0000 -5.3221 D Electric field for dipole correction = -0.000000 0.000000 0.001471 Ry/Bohr/e siesta: 183 -118079.8844 -118078.2567 -118078.3663 0.0815 -4.8798 Dipole moment in unit cell = 0.0000 -0.0000 -5.1981 D Electric field for dipole correction = -0.000000 0.000000 0.001437 Ry/Bohr/e siesta: 184 -118079.8871 -118077.9220 -118078.0314 0.0814 -4.8948 Dipole moment in unit cell = 0.0000 -0.0000 -5.2740 D Electric field for dipole correction = -0.000000 0.000000 0.001458 Ry/Bohr/e siesta: 185 -118079.8859 -118078.0471 -118078.1571 0.0823 -4.8851 Dipole moment in unit cell = 0.0000 -0.0000 -5.2755 D Electric field for dipole correction = -0.000000 0.000000 0.001458 Ry/Bohr/e siesta: 186 -118079.8896 -118078.0039 -118078.1150 0.0876 -4.8940 Dipole moment in unit cell = 0.0000 -0.0000 -5.3140 D Electric field for dipole correction = -0.000000 0.000000 0.001469 Ry/Bohr/e siesta: 187 -118079.8807 -118078.7574 -118078.8673 0.0725 -4.8692 Dipole moment in unit cell = 0.0000 -0.0000 -5.2758 D Electric field for dipole correction = -0.000000 0.000000 0.001458 Ry/Bohr/e siesta: 188 -118079.8861 -118079.3354 -118079.4435 0.0992 -4.8718 Dipole moment in unit cell = 0.0000 -0.0000 -5.2408 D Electric field for dipole correction = -0.000000 0.000000 0.001449 Ry/Bohr/e siesta: 189 -118079.8874 -118077.7463 -118077.8540 0.0632 -4.8897 Dipole moment in unit cell = 0.0000 -0.0000 -5.3585 D Electric field for dipole correction = -0.000000 0.000000 0.001481 Ry/Bohr/e siesta: 190 -118079.8821 -118078.0387 -118078.1464 0.0741 -4.8703 Dipole moment in unit cell = 0.0000 -0.0000 -5.3283 D Electric field for dipole correction = -0.000000 0.000000 0.001473 Ry/Bohr/e siesta: 191 -118079.8744 -118078.3220 -118078.4304 0.0703 -4.8627 Dipole moment in unit cell = 0.0000 -0.0000 -5.3300 D Electric field for dipole correction = -0.000000 0.000000 0.001473 Ry/Bohr/e siesta: 192 -118079.8748 -118077.9939 -118078.1012 0.0641 -4.8533 Dipole moment in unit cell = 0.0000 -0.0000 -5.3571 D Electric field for dipole correction = -0.000000 0.000000 0.001481 Ry/Bohr/e siesta: 193 -118079.8733 -118078.1676 -118078.2749 0.0660 -4.8538 Dipole moment in unit cell = 0.0000 -0.0000 -5.2866 D Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e siesta: 194 -118079.8742 -118077.3847 -118077.4920 0.0706 -4.8613 Dipole moment in unit cell = 0.0000 -0.0000 -5.3082 D Electric field for dipole correction = -0.000000 0.000000 0.001467 Ry/Bohr/e siesta: 195 -118079.8765 -118078.3403 -118078.4483 0.0695 -4.8601 Dipole moment in unit cell = 0.0000 -0.0000 -5.3180 D Electric field for dipole correction = -0.000000 0.000000 0.001470 Ry/Bohr/e siesta: 196 -118079.8755 -118078.2177 -118078.3249 0.0569 -4.8538 Dipole moment in unit cell = 0.0000 -0.0000 -5.3186 D Electric field for dipole correction = -0.000000 0.000000 0.001470 Ry/Bohr/e siesta: 197 -118079.8748 -118078.1915 -118078.2996 0.0673 -4.8596 Dipole moment in unit cell = 0.0000 -0.0000 -5.3193 D Electric field for dipole correction = -0.000000 0.000000 0.001470 Ry/Bohr/e siesta: 198 -118079.8761 -118078.3907 -118078.4987 0.0618 -4.8532 Dipole moment in unit cell = 0.0000 -0.0000 -5.3408 D Electric field for dipole correction = -0.000000 0.000000 0.001476 Ry/Bohr/e siesta: 199 -118079.8765 -118078.5725 -118078.6796 0.0708 -4.8492 Dipole moment in unit cell = 0.0000 -0.0000 -5.3297 D Electric field for dipole correction = -0.000000 0.000000 0.001473 Ry/Bohr/e siesta: 200 -118079.8772 -118078.6002 -118078.7070 0.0709 -4.8508 Dipole moment in unit cell = 0.0000 -0.0000 -5.3778 D Electric field for dipole correction = -0.000000 0.000000 0.001486 Ry/Bohr/e siesta: 201 -118079.8798 -118078.6380 -118078.7447 0.0596 -4.8357 Dipole moment in unit cell = 0.0000 -0.0000 -5.3961 D Electric field for dipole correction = -0.000000 0.000000 0.001491 Ry/Bohr/e siesta: 202 -118079.8799 -118078.9134 -118079.0208 0.0648 -4.8267 Dipole moment in unit cell = 0.0000 -0.0000 -5.3523 D Electric field for dipole correction = -0.000000 0.000000 0.001479 Ry/Bohr/e siesta: 203 -118079.8779 -118078.8615 -118078.9684 0.0614 -4.8411 Dipole moment in unit cell = 0.0000 -0.0000 -5.3002 D Electric field for dipole correction = -0.000000 0.000000 0.001465 Ry/Bohr/e siesta: 204 -118079.8839 -118078.7134 -118078.8216 0.0660 -4.8468 Dipole moment in unit cell = 0.0000 -0.0000 -5.3470 D Electric field for dipole correction = -0.000000 0.000000 0.001478 Ry/Bohr/e siesta: 205 -118079.8766 -118077.8105 -118077.9173 0.0490 -4.8411 Dipole moment in unit cell = 0.0000 -0.0000 -5.4028 D Electric field for dipole correction = -0.000000 0.000000 0.001493 Ry/Bohr/e siesta: 206 -118079.8746 -118078.2866 -118078.3942 0.0518 -4.8281 Dipole moment in unit cell = 0.0000 -0.0000 -5.3693 D Electric field for dipole correction = -0.000000 0.000000 0.001484 Ry/Bohr/e siesta: 207 -118079.8763 -118078.2699 -118078.3778 0.0591 -4.8309 Dipole moment in unit cell = 0.0000 -0.0000 -5.3966 D Electric field for dipole correction = -0.000000 0.000000 0.001492 Ry/Bohr/e siesta: 208 -118079.8748 -118078.2760 -118078.3839 0.0588 -4.8385 Dipole moment in unit cell = 0.0000 -0.0000 -5.4177 D Electric field for dipole correction = -0.000000 0.000000 0.001497 Ry/Bohr/e siesta: 209 -118079.8801 -118079.0477 -118079.1554 0.0630 -4.8224 Dipole moment in unit cell = 0.0000 -0.0000 -5.3602 D Electric field for dipole correction = -0.000000 0.000000 0.001482 Ry/Bohr/e siesta: 210 -118079.8824 -118079.0994 -118079.2057 0.0587 -4.8337 Dipole moment in unit cell = 0.0000 -0.0000 -5.3847 D Electric field for dipole correction = -0.000000 0.000000 0.001488 Ry/Bohr/e siesta: 211 -118079.8828 -118078.9165 -118079.0226 0.0522 -4.8232 Dipole moment in unit cell = 0.0000 -0.0000 -5.3511 D Electric field for dipole correction = -0.000000 0.000000 0.001479 Ry/Bohr/e siesta: 212 -118079.8810 -118078.8074 -118078.9140 0.0600 -4.8309 Dipole moment in unit cell = 0.0000 -0.0000 -5.3552 D Electric field for dipole correction = -0.000000 0.000000 0.001480 Ry/Bohr/e siesta: 213 -118079.8797 -118078.6211 -118078.7278 0.0524 -4.8359 Dipole moment in unit cell = 0.0000 -0.0000 -5.4065 D Electric field for dipole correction = -0.000000 0.000000 0.001494 Ry/Bohr/e siesta: 214 -118079.8815 -118078.9451 -118079.0521 0.0612 -4.8259 Dipole moment in unit cell = 0.0000 -0.0000 -5.4708 D Electric field for dipole correction = -0.000000 0.000000 0.001512 Ry/Bohr/e siesta: 215 -118079.8790 -118078.8529 -118078.9586 0.0480 -4.8122 Dipole moment in unit cell = 0.0000 -0.0000 -5.4565 D Electric field for dipole correction = -0.000000 0.000000 0.001508 Ry/Bohr/e siesta: 216 -118079.8800 -118079.2655 -118079.3731 0.0553 -4.8111 Dipole moment in unit cell = 0.0000 -0.0000 -5.4161 D Electric field for dipole correction = -0.000000 0.000000 0.001497 Ry/Bohr/e siesta: 217 -118079.8804 -118078.7882 -118078.8956 0.0549 -4.8224 Dipole moment in unit cell = 0.0000 -0.0000 -5.4343 D Electric field for dipole correction = -0.000000 0.000000 0.001502 Ry/Bohr/e siesta: 218 -118079.8757 -118079.0271 -118079.1341 0.0555 -4.8297 Dipole moment in unit cell = 0.0000 -0.0000 -5.4341 D Electric field for dipole correction = -0.000000 0.000000 0.001502 Ry/Bohr/e siesta: 219 -118079.8757 -118079.0060 -118079.1125 0.0551 -4.8298 Dipole moment in unit cell = 0.0000 -0.0000 -5.4313 D Electric field for dipole correction = -0.000000 0.000000 0.001501 Ry/Bohr/e siesta: 220 -118079.8728 -118078.9233 -118079.0299 0.0562 -4.8363 Dipole moment in unit cell = 0.0000 -0.0000 -5.4332 D Electric field for dipole correction = -0.000000 0.000000 0.001502 Ry/Bohr/e siesta: 221 -118079.8745 -118079.2892 -118079.3965 0.0592 -4.8336 Dipole moment in unit cell = 0.0000 -0.0000 -5.4580 D Electric field for dipole correction = -0.000000 0.000000 0.001509 Ry/Bohr/e siesta: 222 -118079.8734 -118079.2253 -118079.3320 0.0628 -4.8302 Dipole moment in unit cell = 0.0000 -0.0000 -5.3513 D Electric field for dipole correction = -0.000000 0.000000 0.001479 Ry/Bohr/e siesta: 223 -118079.8765 -118079.0735 -118079.1803 0.0540 -4.8386 Dipole moment in unit cell = 0.0000 -0.0000 -5.4647 D Electric field for dipole correction = -0.000000 0.000000 0.001510 Ry/Bohr/e siesta: 224 -118079.8775 -118079.7649 -118079.8727 0.0689 -4.8214 Dipole moment in unit cell = 0.0000 -0.0000 -5.3628 D Electric field for dipole correction = -0.000000 0.000000 0.001482 Ry/Bohr/e siesta: 225 -118079.8758 -118078.9176 -118079.0247 0.0571 -4.8447 Dipole moment in unit cell = 0.0000 -0.0000 -5.3539 D Electric field for dipole correction = -0.000000 0.000000 0.001480 Ry/Bohr/e siesta: 226 -118079.8772 -118079.2925 -118079.3994 0.0603 -4.8448 Dipole moment in unit cell = 0.0000 -0.0000 -5.3840 D Electric field for dipole correction = -0.000000 0.000000 0.001488 Ry/Bohr/e siesta: 227 -118079.8754 -118079.1329 -118079.2396 0.0540 -4.8412 Dipole moment in unit cell = 0.0000 -0.0000 -5.3919 D Electric field for dipole correction = -0.000000 0.000000 0.001490 Ry/Bohr/e siesta: 228 -118079.8757 -118079.1624 -118079.2694 0.0492 -4.8338 Dipole moment in unit cell = 0.0000 -0.0000 -5.3931 D Electric field for dipole correction = -0.000000 0.000000 0.001491 Ry/Bohr/e siesta: 229 -118079.8752 -118079.1965 -118079.3038 0.0508 -4.8354 Dipole moment in unit cell = 0.0000 -0.0000 -5.3899 D Electric field for dipole correction = -0.000000 0.000000 0.001490 Ry/Bohr/e siesta: 230 -118079.8756 -118079.1769 -118079.2842 0.0521 -4.8354 Dipole moment in unit cell = 0.0000 -0.0000 -5.3817 D Electric field for dipole correction = -0.000000 0.000000 0.001488 Ry/Bohr/e siesta: 231 -118079.8751 -118078.7262 -118078.8336 0.0437 -4.8372 Dipole moment in unit cell = 0.0000 -0.0000 -5.3518 D Electric field for dipole correction = -0.000000 0.000000 0.001479 Ry/Bohr/e siesta: 232 -118079.8763 -118078.9007 -118079.0083 0.0488 -4.8415 Dipole moment in unit cell = 0.0000 -0.0000 -5.3860 D Electric field for dipole correction = -0.000000 0.000000 0.001489 Ry/Bohr/e siesta: 233 -118079.8762 -118078.9750 -118079.0829 0.0498 -4.8354 Dipole moment in unit cell = 0.0000 -0.0000 -5.2927 D Electric field for dipole correction = -0.000000 0.000000 0.001463 Ry/Bohr/e siesta: 234 -118079.8790 -118079.1703 -118079.2775 0.0374 -4.8452 Dipole moment in unit cell = 0.0000 -0.0000 -5.3276 D Electric field for dipole correction = -0.000000 0.000000 0.001473 Ry/Bohr/e siesta: 235 -118079.8801 -118079.4416 -118079.5495 0.0355 -4.8339 Dipole moment in unit cell = 0.0000 -0.0000 -5.2909 D Electric field for dipole correction = -0.000000 0.000000 0.001462 Ry/Bohr/e siesta: 236 -118079.8801 -118079.1015 -118079.2095 0.0353 -4.8428 Dipole moment in unit cell = 0.0000 -0.0000 -5.2962 D Electric field for dipole correction = -0.000000 0.000000 0.001464 Ry/Bohr/e siesta: 237 -118079.8802 -118079.3507 -118079.4586 0.0361 -4.8425 Dipole moment in unit cell = 0.0000 -0.0000 -5.2938 D Electric field for dipole correction = -0.000000 0.000000 0.001463 Ry/Bohr/e siesta: 238 -118079.8780 -118079.0876 -118079.1954 0.0417 -4.8377 Dipole moment in unit cell = 0.0000 -0.0000 -5.2768 D Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e siesta: 239 -118079.8771 -118079.0241 -118079.1329 0.0385 -4.8413 Dipole moment in unit cell = 0.0000 -0.0000 -5.2817 D Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e siesta: 240 -118079.8773 -118079.0471 -118079.1563 0.0395 -4.8405 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: 241 -118079.8752 -118078.7653 -118078.8744 0.0251 -4.8391 Dipole moment in unit cell = 0.0000 -0.0000 -5.2673 D Electric field for dipole correction = -0.000000 0.000000 0.001456 Ry/Bohr/e siesta: 242 -118079.8771 -118078.7848 -118078.8938 0.0232 -4.8393 Dipole moment in unit cell = 0.0000 -0.0000 -5.2952 D Electric field for dipole correction = -0.000000 0.000000 0.001464 Ry/Bohr/e siesta: 243 -118079.8745 -118078.6116 -118078.7202 0.0254 -4.8399 Dipole moment in unit cell = 0.0000 -0.0000 -5.2220 D Electric field for dipole correction = -0.000000 0.000000 0.001443 Ry/Bohr/e siesta: 244 -118079.8695 -118078.1810 -118078.2893 0.0277 -4.8508 Dipole moment in unit cell = 0.0000 -0.0000 -5.2876 D Electric field for dipole correction = -0.000000 0.000000 0.001462 Ry/Bohr/e siesta: 245 -118079.8707 -118078.2908 -118078.4014 0.0250 -4.8430 Dipole moment in unit cell = 0.0000 -0.0000 -5.3211 D Electric field for dipole correction = -0.000000 0.000000 0.001471 Ry/Bohr/e siesta: 246 -118079.8698 -118078.2343 -118078.3437 0.0277 -4.8367 Dipole moment in unit cell = 0.0000 -0.0000 -5.3217 D Electric field for dipole correction = -0.000000 0.000000 0.001471 Ry/Bohr/e siesta: 247 -118079.8700 -118078.2534 -118078.3628 0.0257 -4.8364 Dipole moment in unit cell = 0.0000 -0.0000 -5.3222 D Electric field for dipole correction = -0.000000 0.000000 0.001471 Ry/Bohr/e siesta: 248 -118079.8699 -118078.2319 -118078.3412 0.0259 -4.8366 Dipole moment in unit cell = 0.0000 -0.0000 -5.3067 D Electric field for dipole correction = -0.000000 0.000000 0.001467 Ry/Bohr/e siesta: 249 -118079.8713 -118078.4377 -118078.5470 0.0269 -4.8333 Dipole moment in unit cell = 0.0000 -0.0000 -5.2346 D Electric field for dipole correction = -0.000000 0.000000 0.001447 Ry/Bohr/e siesta: 250 -118079.8692 -118078.4010 -118078.5104 0.0237 -4.8378 Dipole moment in unit cell = 0.0000 -0.0000 -5.2372 D Electric field for dipole correction = -0.000000 0.000000 0.001448 Ry/Bohr/e siesta: 251 -118079.8674 -118078.5777 -118078.6885 0.0260 -4.8396 Dipole moment in unit cell = 0.0000 -0.0000 -5.1738 D Electric field for dipole correction = -0.000000 0.000000 0.001430 Ry/Bohr/e siesta: 252 -118079.8634 -118078.9461 -118079.0574 0.0130 -4.8507 Dipole moment in unit cell = 0.0000 -0.0000 -5.1664 D Electric field for dipole correction = -0.000000 0.000000 0.001428 Ry/Bohr/e siesta: 253 -118079.8631 -118079.1217 -118079.2337 0.0095 -4.8525 Dipole moment in unit cell = 0.0000 -0.0000 -5.1587 D Electric field for dipole correction = -0.000000 0.000000 0.001426 Ry/Bohr/e siesta: 254 -118079.8614 -118079.2747 -118079.3863 0.0129 -4.8554 Dipole moment in unit cell = 0.0000 -0.0000 -5.1554 D Electric field for dipole correction = -0.000000 0.000000 0.001425 Ry/Bohr/e siesta: 255 -118079.8610 -118079.3900 -118079.5018 0.0144 -4.8558 Dipole moment in unit cell = 0.0000 -0.0000 -5.2337 D Electric field for dipole correction = -0.000000 0.000000 0.001447 Ry/Bohr/e siesta: 256 -118079.8614 -118079.9413 -118080.0533 0.0091 -4.8462 Dipole moment in unit cell = 0.0000 -0.0000 -5.2246 D Electric field for dipole correction = -0.000000 0.000000 0.001444 Ry/Bohr/e siesta: 257 -118079.8612 -118079.9469 -118080.0581 0.0091 -4.8470 Dipole moment in unit cell = 0.0000 -0.0000 -5.2184 D Electric field for dipole correction = -0.000000 0.000000 0.001442 Ry/Bohr/e siesta: 258 -118079.8603 -118080.1374 -118080.2487 0.0139 -4.8468 Dipole moment in unit cell = 0.0000 -0.0000 -5.2203 D Electric field for dipole correction = -0.000000 0.000000 0.001443 Ry/Bohr/e siesta: 259 -118079.8603 -118080.1207 -118080.2322 0.0134 -4.8470 Dipole moment in unit cell = 0.0000 -0.0000 -5.2317 D Electric field for dipole correction = -0.000000 0.000000 0.001446 Ry/Bohr/e siesta: 260 -118079.8602 -118080.2329 -118080.3444 0.0145 -4.8439 Dipole moment in unit cell = 0.0000 -0.0000 -5.2298 D Electric field for dipole correction = -0.000000 0.000000 0.001446 Ry/Bohr/e siesta: 261 -118079.8603 -118080.1791 -118080.2904 0.0133 -4.8452 Dipole moment in unit cell = 0.0000 -0.0000 -5.2340 D Electric field for dipole correction = -0.000000 0.000000 0.001447 Ry/Bohr/e siesta: 262 -118079.8601 -118080.2047 -118080.3160 0.0136 -4.8457 Dipole moment in unit cell = 0.0000 -0.0000 -5.2304 D Electric field for dipole correction = -0.000000 0.000000 0.001446 Ry/Bohr/e siesta: 263 -118079.8602 -118080.1898 -118080.3013 0.0133 -4.8457 Dipole moment in unit cell = 0.0000 -0.0000 -5.2476 D Electric field for dipole correction = -0.000000 0.000000 0.001450 Ry/Bohr/e siesta: 264 -118079.8605 -118080.1723 -118080.2837 0.0148 -4.8450 Dipole moment in unit cell = 0.0000 -0.0000 -5.2418 D Electric field for dipole correction = -0.000000 0.000000 0.001449 Ry/Bohr/e siesta: 265 -118079.8602 -118080.1187 -118080.2299 0.0168 -4.8445 Dipole moment in unit cell = 0.0000 -0.0000 -5.2447 D Electric field for dipole correction = -0.000000 0.000000 0.001450 Ry/Bohr/e siesta: 266 -118079.8603 -118080.1952 -118080.3064 0.0123 -4.8447 Dipole moment in unit cell = 0.0000 -0.0000 -5.2478 D Electric field for dipole correction = -0.000000 0.000000 0.001450 Ry/Bohr/e siesta: 267 -118079.8604 -118080.2268 -118080.3382 0.0117 -4.8438 Dipole moment in unit cell = 0.0000 -0.0000 -5.2467 D Electric field for dipole correction = -0.000000 0.000000 0.001450 Ry/Bohr/e siesta: 268 -118079.8605 -118080.2146 -118080.3260 0.0114 -4.8440 Dipole moment in unit cell = 0.0000 -0.0000 -5.2426 D Electric field for dipole correction = -0.000000 0.000000 0.001449 Ry/Bohr/e siesta: 269 -118079.8603 -118080.2244 -118080.3358 0.0110 -4.8438 Dipole moment in unit cell = 0.0000 -0.0000 -5.2348 D Electric field for dipole correction = -0.000000 0.000000 0.001447 Ry/Bohr/e siesta: 270 -118079.8602 -118080.1925 -118080.3039 0.0093 -4.8443 Dipole moment in unit cell = 0.0000 -0.0000 -5.2261 D Electric field for dipole correction = -0.000000 0.000000 0.001444 Ry/Bohr/e siesta: 271 -118079.8597 -118080.0464 -118080.1580 0.0067 -4.8452 Dipole moment in unit cell = 0.0000 -0.0000 -5.2750 D Electric field for dipole correction = -0.000000 0.000000 0.001458 Ry/Bohr/e siesta: 272 -118079.8591 -118079.9996 -118080.1116 0.0050 -4.8389 Dipole moment in unit cell = 0.0000 -0.0000 -5.2873 D Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e siesta: 273 -118079.8590 -118080.1163 -118080.2278 0.0044 -4.8342 Dipole moment in unit cell = 0.0000 -0.0000 -5.2968 D Electric field for dipole correction = -0.000000 0.000000 0.001464 Ry/Bohr/e siesta: 274 -118079.8590 -118080.1177 -118080.2294 0.0037 -4.8325 Dipole moment in unit cell = 0.0000 -0.0000 -5.3045 D Electric field for dipole correction = -0.000000 0.000000 0.001466 Ry/Bohr/e siesta: 275 -118079.8589 -118079.9982 -118080.1098 0.0029 -4.8322 Dipole moment in unit cell = 0.0000 -0.0000 -5.3030 D Electric field for dipole correction = -0.000000 0.000000 0.001466 Ry/Bohr/e siesta: 276 -118079.8590 -118079.9810 -118080.0927 0.0029 -4.8322 Dipole moment in unit cell = 0.0000 -0.0000 -5.3001 D Electric field for dipole correction = -0.000000 0.000000 0.001465 Ry/Bohr/e siesta: 277 -118079.8590 -118079.9612 -118080.0728 0.0030 -4.8323 Dipole moment in unit cell = 0.0000 -0.0000 -5.2963 D Electric field for dipole correction = -0.000000 0.000000 0.001464 Ry/Bohr/e siesta: 278 -118079.8588 -118079.9265 -118080.0380 0.0029 -4.8329 Dipole moment in unit cell = 0.0000 -0.0000 -5.2870 D Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e siesta: 279 -118079.8588 -118079.8806 -118079.9922 0.0025 -4.8350 Dipole moment in unit cell = 0.0000 -0.0000 -5.2856 D Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e siesta: 280 -118079.8587 -118079.8750 -118079.9868 0.0024 -4.8355 Dipole moment in unit cell = 0.0000 -0.0000 -5.2828 D Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e siesta: 281 -118079.8586 -118079.8854 -118079.9971 0.0023 -4.8363 Dipole moment in unit cell = 0.0000 -0.0000 -5.2781 D Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e siesta: 282 -118079.8586 -118079.8909 -118080.0027 0.0021 -4.8372 Dipole moment in unit cell = 0.0000 -0.0000 -5.2817 D Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e siesta: 283 -118079.8586 -118079.8721 -118079.9839 0.0019 -4.8374 Dipole moment in unit cell = 0.0000 -0.0000 -5.2893 D Electric field for dipole correction = -0.000000 0.000000 0.001462 Ry/Bohr/e siesta: 284 -118079.8586 -118079.8727 -118079.9845 0.0017 -4.8365 Dipole moment in unit cell = 0.0000 -0.0000 -5.2909 D Electric field for dipole correction = -0.000000 0.000000 0.001462 Ry/Bohr/e siesta: 285 -118079.8587 -118079.8984 -118080.0102 0.0013 -4.8356 Dipole moment in unit cell = 0.0000 -0.0000 -5.2909 D Electric field for dipole correction = -0.000000 0.000000 0.001462 Ry/Bohr/e siesta: 286 -118079.8587 -118079.8947 -118080.0065 0.0012 -4.8357 Dipole moment in unit cell = 0.0000 -0.0000 -5.2915 D Electric field for dipole correction = -0.000000 0.000000 0.001463 Ry/Bohr/e siesta: 287 -118079.8586 -118079.8964 -118080.0082 0.0011 -4.8358 Dipole moment in unit cell = 0.0000 -0.0000 -5.2904 D Electric field for dipole correction = -0.000000 0.000000 0.001462 Ry/Bohr/e siesta: 288 -118079.8586 -118079.9212 -118080.0330 0.0010 -4.8362 Dipole moment in unit cell = 0.0000 -0.0000 -5.2873 D Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e siesta: 289 -118079.8586 -118079.9410 -118080.0528 0.0008 -4.8369 Dipole moment in unit cell = 0.0000 -0.0000 -5.2834 D Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e siesta: 290 -118079.8586 -118079.9340 -118080.0458 0.0012 -4.8377 Dipole moment in unit cell = 0.0000 -0.0000 -5.2820 D Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e siesta: 291 -118079.8586 -118079.9272 -118080.0391 0.0013 -4.8381 Dipole moment in unit cell = 0.0000 -0.0000 -5.2805 D Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e siesta: 292 -118079.8586 -118079.9178 -118080.0296 0.0015 -4.8384 Dipole moment in unit cell = 0.0000 -0.0000 -5.2796 D Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e siesta: 293 -118079.8586 -118079.9109 -118080.0228 0.0015 -4.8386 Dipole moment in unit cell = 0.0000 -0.0000 -5.2798 D Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e siesta: 294 -118079.8585 -118079.8869 -118079.9988 0.0018 -4.8384 Dipole moment in unit cell = 0.0000 -0.0000 -5.2798 D Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e siesta: 295 -118079.8585 -118079.8865 -118079.9984 0.0018 -4.8384 Dipole moment in unit cell = 0.0000 -0.0000 -5.2798 D Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e siesta: 296 -118079.8585 -118079.8910 -118080.0029 0.0018 -4.8383 Dipole moment in unit cell = 0.0000 -0.0000 -5.2805 D Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e siesta: 297 -118079.8585 -118079.8913 -118080.0032 0.0018 -4.8382 Dipole moment in unit cell = 0.0000 -0.0000 -5.2778 D Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e siesta: 298 -118079.8585 -118079.8901 -118080.0020 0.0017 -4.8387 Dipole moment in unit cell = 0.0000 -0.0000 -5.2779 D Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e siesta: 299 -118079.8585 -118079.8895 -118080.0014 0.0017 -4.8387 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: E_KS(eV) = -118079.8830 siesta: E_KS - E_eggbox = -118079.8830 siesta: Atomic forces (eV/Ang): 1 0.082847 1.334112 0.901053 2 -0.063338 -0.287644 0.195152 3 -0.011976 0.005441 0.051028 4 0.998046 -0.381653 1.416265 5 0.002359 0.029464 0.054392 6 -1.032661 -0.391505 1.441224 7 -0.003778 0.161014 0.228068 8 0.000575 -0.166023 0.080212 9 -0.091765 1.277666 0.855654 10 0.072499 -0.283443 0.188276 11 0.009917 0.145517 0.042453 12 0.135686 -0.321160 1.633414 13 0.255551 -0.175418 -0.176466 14 0.041146 0.838233 -0.300303 15 -0.189908 -0.113873 -0.158824 16 -0.042998 0.780467 -0.292209 17 -0.055000 -0.059752 0.307362 18 0.000144 1.206725 -0.590551 19 -0.013604 -0.030869 -0.072660 20 0.466566 -0.953190 -4.913273 21 0.003410 -0.027008 -0.067839 22 -0.366346 -0.964128 -4.041439 23 0.008956 -0.029077 -0.039581 24 0.049907 -0.767943 -0.464159 25 -0.050494 0.070595 0.017741 26 -0.000506 -0.135548 0.097268 27 0.041106 0.063371 0.006497 28 -0.000783 -0.136346 0.092312 29 0.008612 0.091146 0.126018 30 -0.001351 -0.155890 0.139305 31 -0.032288 0.001039 -0.008793 32 -0.050622 0.123670 0.531193 33 0.013871 -0.006059 -0.006925 34 0.072255 0.115733 0.483156 35 0.002046 -0.014721 -0.016874 36 0.000769 0.153513 0.231132 37 0.007701 -0.072314 -0.037104 38 -0.001680 0.058236 -0.019671 39 -0.026847 -0.111312 -0.075082 40 -0.019464 0.069092 -0.025137 41 0.018067 -0.137692 -0.096929 42 0.019011 0.066117 -0.031427 43 0.012929 -0.017768 -0.008990 44 0.060249 0.036940 -0.191113 45 0.019130 -0.034550 -0.020120 46 -0.003547 0.064554 -0.216007 47 -0.006186 -0.007391 -0.015189 48 -0.075209 0.058111 -0.189610 49 -0.001866 -0.017683 0.363032 50 -0.000580 -0.017715 0.183783 51 -0.011378 0.019906 0.152841 52 0.043859 -0.035217 0.295082 53 0.013313 0.017197 0.153164 54 -0.042384 -0.042160 0.295060 55 -0.007537 0.037368 0.442442 56 -0.022621 -0.026512 0.397729 57 0.002084 0.032080 0.383840 58 0.018356 -0.037548 0.337532 59 -0.000938 0.004030 0.299261 60 -0.000042 0.004293 0.159677 61 -0.010420 0.029404 0.118651 62 -0.006834 0.030557 0.088535 63 0.019354 0.028886 0.097534 64 0.055181 0.009690 0.044581 65 -0.000452 0.025633 0.102939 66 -0.041256 0.008441 0.053204 67 -0.001865 -0.057019 -0.034957 68 -0.000646 0.028769 -0.081084 69 -0.004876 -0.061902 -0.050385 70 -0.010658 -0.017287 -0.019312 71 0.010341 -0.057505 -0.059010 72 0.013989 -0.011007 -0.024095 73 0.001202 0.002446 -0.059085 74 -0.000775 0.006937 -0.048006 75 0.000905 0.001365 -0.052411 76 -0.003529 0.011430 -0.035561 77 0.002383 0.000738 -0.057204 78 0.009143 0.009401 -0.044903 79 0.000430 0.006576 -0.006710 80 0.000382 -0.009444 0.002084 81 0.000595 0.006857 -0.014897 82 0.002519 -0.002061 -0.007141 83 0.001646 0.006631 -0.009204 84 -0.001387 -0.004308 -0.000196 85 -0.000787 0.034563 0.104053 86 -0.000707 0.032964 0.101304 87 -0.002223 0.040016 0.109009 88 -0.003694 0.031401 0.094787 89 0.000891 0.032902 0.110805 90 0.001416 0.032378 0.107228 91 -0.000641 -0.018493 -0.089795 92 -0.003166 -0.012501 -0.100842 93 0.000554 -0.019274 -0.095444 94 0.001065 -0.014557 -0.099091 95 -0.000846 -0.021069 -0.097910 96 0.001568 -0.007611 -0.097803 97 0.000249 0.022769 0.151035 98 0.001041 0.021856 0.153937 99 0.000249 0.023311 0.151056 100 0.000747 0.022070 0.153372 101 0.000027 0.022108 0.150752 102 -0.000187 0.021481 0.153849 103 0.002084 -0.016121 0.011262 104 0.002120 -0.019103 0.012281 105 -0.001467 -0.015553 0.010314 106 -0.001433 -0.018420 0.010894 107 -0.000230 -0.014517 0.011459 108 0.000474 -0.017666 0.014418 109 0.000435 -0.171017 -0.167620 110 0.000517 -0.170138 -0.169119 111 -0.000466 -0.170077 -0.167878 112 -0.000530 -0.169519 -0.168684 113 -0.001030 -0.169393 -0.168583 114 -0.000898 -0.170400 -0.168965 115 -0.000905 0.069108 -0.202285 116 -0.001585 0.071134 -0.202773 117 0.000127 0.068746 -0.201077 118 -0.000271 0.069362 -0.203722 119 0.000480 0.066506 -0.203144 120 -0.000011 0.070615 -0.202806 121 -0.000301 0.067139 -0.342563 122 -0.000295 0.066353 -0.339843 123 0.000030 0.068107 -0.337223 124 0.000278 0.067339 -0.336639 125 0.000154 0.066522 -0.350475 126 0.000214 0.065019 -0.351163 127 -0.000058 -0.029912 -0.204644 128 0.000021 -0.030443 -0.206930 129 0.000039 -0.030746 -0.209577 130 -0.000039 -0.030881 -0.209121 131 0.000033 -0.028790 -0.196338 132 -0.000046 -0.028827 -0.195322 133 -0.065396 -0.528962 0.985757 134 -0.108900 -0.491784 1.685634 ---------------------------------------- Tot 0.107344 -0.362258 -1.394461 ---------------------------------------- Max 4.913273 Res 0.417633 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.913273 constrained Stress-tensor-Voigt (kbar): -20.41 -19.62 -12.02 -0.04 0.10 0.08 (Free)E + p*V (eV/cell) -118022.5938 Target enthalpy (eV/cell) -118079.9949 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 2.633 1.598 0.005 0.182 0.286 0.211 0.022 0.081 0.038 0.032 0.046 0.039 0.053 0.040 134 2.612 1.532 0.006 0.189 0.282 0.212 0.027 0.093 0.044 0.037 0.047 0.039 0.058 0.045 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.704 1.853 -0.028 1.616 1.760 1.726 -0.072 -0.093 -0.085 0.006 0.005 0.004 0.005 0.008 2 6.760 1.844 -0.027 1.669 1.897 1.650 -0.082 -0.142 -0.076 0.007 0.006 0.003 0.006 0.007 3 6.740 1.848 -0.026 1.656 1.900 1.623 -0.077 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 4 6.739 1.854 -0.034 1.707 1.792 1.655 -0.085 -0.104 -0.077 0.008 0.006 0.004 0.006 0.007 5 6.740 1.848 -0.026 1.656 1.900 1.623 -0.077 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.737 1.854 -0.034 1.709 1.792 1.650 -0.084 -0.103 -0.076 0.008 0.006 0.004 0.006 0.007 7 6.769 1.844 -0.028 1.662 1.899 1.671 -0.080 -0.146 -0.081 0.006 0.006 0.003 0.006 0.007 8 6.754 1.846 -0.027 1.651 1.899 1.650 -0.079 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.707 1.854 -0.029 1.622 1.765 1.722 -0.073 -0.095 -0.085 0.006 0.005 0.004 0.005 0.007 10 6.760 1.844 -0.027 1.668 1.897 1.650 -0.082 -0.142 -0.076 0.007 0.006 0.003 0.006 0.007 11 6.749 1.852 -0.029 1.677 1.894 1.616 -0.078 -0.138 -0.075 0.006 0.006 0.004 0.006 0.007 12 6.741 1.863 -0.049 1.758 1.759 1.661 -0.101 -0.091 -0.094 0.009 0.006 0.006 0.006 0.007 25 6.794 1.858 -0.040 1.750 1.747 1.748 -0.100 -0.106 -0.098 0.006 0.008 0.006 0.007 0.006 26 6.805 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 27 6.794 1.858 -0.040 1.750 1.748 1.748 -0.100 -0.106 -0.098 0.006 0.008 0.006 0.007 0.006 28 6.804 1.858 -0.041 1.753 1.758 1.751 -0.101 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 29 6.823 1.858 -0.044 1.768 1.770 1.755 -0.106 -0.109 -0.103 0.007 0.008 0.006 0.008 0.007 30 6.795 1.858 -0.039 1.748 1.752 1.747 -0.099 -0.106 -0.100 0.006 0.007 0.006 0.008 0.007 31 6.798 1.859 -0.041 1.756 1.754 1.744 -0.101 -0.108 -0.098 0.007 0.008 0.006 0.008 0.006 32 6.823 1.855 -0.042 1.767 1.759 1.767 -0.106 -0.105 -0.105 0.007 0.007 0.005 0.007 0.007 33 6.799 1.859 -0.041 1.756 1.754 1.744 -0.101 -0.108 -0.098 0.007 0.008 0.006 0.008 0.006 34 6.823 1.855 -0.042 1.766 1.760 1.766 -0.106 -0.105 -0.105 0.007 0.008 0.005 0.007 0.007 35 6.799 1.860 -0.041 1.755 1.753 1.747 -0.100 -0.108 -0.099 0.007 0.008 0.006 0.008 0.007 36 6.806 1.857 -0.041 1.750 1.760 1.754 -0.101 -0.108 -0.100 0.007 0.008 0.006 0.007 0.006 49 6.817 1.855 -0.041 1.764 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.824 1.854 -0.042 1.767 1.761 1.764 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 52 6.817 1.855 -0.041 1.767 1.753 1.762 -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 1.761 1.764 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 54 6.817 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.758 1.758 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.818 1.855 -0.041 1.758 1.764 1.761 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.813 1.856 -0.041 1.758 1.757 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.817 1.855 -0.041 1.758 1.763 1.761 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.818 1.856 -0.042 1.762 1.762 1.760 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.826 1.855 -0.043 1.764 1.764 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 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.770 1.766 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 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.154 0.344 0.235 1.962 1.977 1.965 1.979 1.957 0.010 0.007 0.009 0.007 0.010 0.233 0.234 0.224 14 11.141 0.317 0.250 1.958 1.979 1.962 1.975 1.959 0.009 0.007 0.010 0.008 0.010 0.222 0.238 0.238 15 11.154 0.344 0.235 1.962 1.977 1.964 1.979 1.957 0.010 0.007 0.010 0.007 0.010 0.233 0.234 0.225 16 11.142 0.318 0.250 1.958 1.979 1.962 1.975 1.959 0.009 0.007 0.010 0.008 0.010 0.222 0.238 0.238 17 11.153 0.325 0.243 1.965 1.973 1.972 1.979 1.966 0.008 0.008 0.009 0.006 0.007 0.239 0.238 0.215 18 11.160 0.344 0.236 1.956 1.980 1.967 1.977 1.968 0.008 0.007 0.009 0.007 0.009 0.211 0.239 0.241 19 11.130 0.315 0.251 1.949 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.232 0.236 0.230 20 11.197 0.219 0.372 1.971 1.974 1.929 1.974 1.969 0.011 0.007 0.008 0.008 0.012 0.246 0.264 0.232 21 11.130 0.315 0.251 1.949 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.232 0.236 0.230 22 11.180 0.215 0.364 1.971 1.975 1.933 1.975 1.970 0.011 0.007 0.008 0.008 0.011 0.245 0.256 0.232 23 11.129 0.316 0.252 1.950 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.232 0.236 0.231 24 11.141 0.322 0.242 1.967 1.978 1.966 1.979 1.962 0.008 0.007 0.009 0.006 0.009 0.227 0.238 0.222 37 11.182 0.363 0.223 1.975 1.978 1.972 1.978 1.971 0.006 0.005 0.008 0.006 0.006 0.230 0.225 0.235 38 11.168 0.344 0.232 1.973 1.979 1.971 1.978 1.973 0.006 0.005 0.008 0.006 0.007 0.232 0.225 0.230 39 11.167 0.336 0.236 1.974 1.979 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.228 0.227 0.234 40 11.175 0.355 0.226 1.972 1.978 1.972 1.978 1.973 0.006 0.006 0.008 0.006 0.007 0.233 0.224 0.230 41 11.167 0.335 0.236 1.974 1.979 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.229 0.227 0.234 42 11.175 0.355 0.227 1.972 1.979 1.972 1.978 1.973 0.006 0.006 0.008 0.006 0.007 0.233 0.224 0.230 43 11.182 0.363 0.223 1.973 1.978 1.972 1.978 1.974 0.006 0.006 0.008 0.006 0.007 0.231 0.223 0.234 44 11.172 0.346 0.231 1.975 1.979 1.974 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.224 0.231 45 11.173 0.349 0.230 1.973 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.230 0.225 0.234 46 11.171 0.335 0.237 1.975 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.228 0.231 47 11.181 0.362 0.224 1.973 1.978 1.972 1.978 1.974 0.006 0.006 0.008 0.006 0.007 0.231 0.224 0.234 48 11.171 0.345 0.231 1.975 1.979 1.974 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.231 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 0.006 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 0.240 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 0.323 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 67 11.170 0.338 0.233 1.975 1.980 1.974 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.232 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 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.230 70 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 71 11.174 0.343 0.231 1.975 1.980 1.973 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 11.169 0.320 0.244 1.974 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 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 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 257 MB siesta: ============================== Begin CG move = 1 ============================== outcoor: Atomic coordinates (fractional): 0.47791681 0.42282184 0.37833819 2 1 O 0.48331649 0.91850686 0.37461881 2 2 O 0.98498639 0.16992993 0.37587305 2 3 O 0.98602461 0.66972569 0.37570664 2 4 O 0.65036372 0.16999316 0.37589388 2 5 O 0.64882926 0.66970488 0.37560558 2 6 O 0.81758015 0.42177748 0.37627850 2 7 O 0.81761267 0.92079399 0.37454678 2 8 O 0.15710339 0.42262765 0.37831909 2 9 O 0.15201009 0.91854338 0.37472184 2 10 O 0.31771601 0.16694237 0.37607706 2 11 O 0.31768517 0.66133701 0.37943368 2 12 O 0.65021394 0.33784812 0.36775546 3 13 Zn 0.65123601 0.83785498 0.36567602 3 14 Zn 0.98504217 0.33779268 0.36774934 3 15 Zn 0.98414881 0.83789367 0.36572095 3 16 Zn 0.31762061 0.32953145 0.36404048 3 17 Zn 0.31760814 0.83093480 0.36755694 3 18 Zn 0.48475140 0.08656326 0.36578496 3 19 Zn 0.48658999 0.58651828 0.36249153 3 20 Zn 0.15070477 0.08651373 0.36579921 3 21 Zn 0.14864259 0.58660434 0.36275843 3 22 Zn 0.81762442 0.08816389 0.36574297 3 23 Zn 0.81756317 0.58699259 0.36572761 3 24 Zn 0.65017444 0.33041839 0.32386428 2 25 O 0.65090342 0.82920191 0.32249162 2 26 O 0.98520890 0.33055872 0.32388245 2 27 O 0.98453285 0.82925858 0.32255648 2 28 O 0.31769849 0.32974854 0.32197937 2 29 O 0.31767530 0.82690978 0.32374837 2 30 O 0.48445543 0.08081450 0.32226929 2 31 O 0.48326809 0.58041136 0.32181112 2 32 O 0.15113581 0.08073746 0.32229966 2 33 O 0.15210920 0.58038507 0.32186589 2 34 O 0.81759838 0.08119469 0.32226961 2 35 O 0.81755245 0.58035603 0.32242805 2 36 O 0.81767542 0.41174941 0.30972203 3 37 Zn 0.81774012 0.91305239 0.30944414 3 38 Zn 0.14990374 0.41199146 0.30916944 3 39 Zn 0.15216783 0.91241485 0.30964439 3 40 Zn 0.48553709 0.41200173 0.30918130 3 41 Zn 0.48319567 0.91244509 0.30966433 3 42 Zn 0.65098414 0.16414530 0.30895123 3 43 Zn 0.65154875 0.66312588 0.30863482 3 44 Zn 0.31767011 0.16238362 0.30846593 3 45 Zn 0.31762985 0.66384557 0.30773645 3 46 Zn 0.98444099 0.16415377 0.30908000 3 47 Zn 0.98388307 0.66301839 0.30874087 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 0.16048267 0.59243978 0.41110759 1 133 Al 0.47016223 0.59336833 0.40962803 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 -6.2092 D Electric field for dipole correction = -0.000000 0.000000 0.001716 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118080.9334 -118080.2497 -118080.3616 0.4165 -4.8376 Dipole moment in unit cell = -0.0000 0.0000 21.9368 D Electric field for dipole correction = 0.000000 -0.000000 -0.006063 Ry/Bohr/e siesta: 2 -118184.0435 -118075.6250 -118075.6695 1.6319 -1.8070 Dipole moment in unit cell = 0.0000 -0.0000 -5.4027 D Electric field for dipole correction = -0.000000 0.000000 0.001493 Ry/Bohr/e siesta: 3 -118080.6023 -118080.2305 -118080.3713 0.1870 -4.8193 Dipole moment in unit cell = 0.0000 -0.0000 -4.7687 D Electric field for dipole correction = -0.000000 0.000000 0.001318 Ry/Bohr/e siesta: 4 -118080.6643 -118080.2064 -118080.2950 0.2962 -4.8086 Dipole moment in unit cell = 0.0000 -0.0000 -5.1088 D Electric field for dipole correction = -0.000000 0.000000 0.001412 Ry/Bohr/e siesta: 5 -118080.5652 -118080.2214 -118080.3298 0.1344 -4.8191 Dipole moment in unit cell = 0.0000 -0.0000 -5.2642 D Electric field for dipole correction = -0.000000 0.000000 0.001455 Ry/Bohr/e siesta: 6 -118080.5643 -118080.2299 -118080.3476 0.0474 -4.8194 Dipole moment in unit cell = 0.0000 -0.0000 -5.2935 D Electric field for dipole correction = -0.000000 0.000000 0.001463 Ry/Bohr/e siesta: 7 -118080.5638 -118080.2515 -118080.3597 0.0481 -4.8163 Dipole moment in unit cell = 0.0000 -0.0000 -5.2517 D Electric field for dipole correction = -0.000000 0.000000 0.001452 Ry/Bohr/e siesta: 8 -118080.5585 -118080.2555 -118080.3609 0.0283 -4.8162 Dipole moment in unit cell = 0.0000 -0.0000 -5.2292 D Electric field for dipole correction = -0.000000 0.000000 0.001445 Ry/Bohr/e siesta: 9 -118080.5556 -118080.2698 -118080.3794 0.0304 -4.8191 Dipole moment in unit cell = 0.0000 -0.0000 -5.2035 D Electric field for dipole correction = -0.000000 0.000000 0.001438 Ry/Bohr/e siesta: 10 -118080.5572 -118080.3351 -118080.4463 0.0755 -4.8213 Dipole moment in unit cell = 0.0000 -0.0000 -5.2476 D Electric field for dipole correction = -0.000000 0.000000 0.001450 Ry/Bohr/e siesta: 11 -118080.5581 -118080.3847 -118080.4963 0.0145 -4.8309 Dipole moment in unit cell = 0.0000 -0.0000 -5.2276 D Electric field for dipole correction = -0.000000 0.000000 0.001445 Ry/Bohr/e siesta: 12 -118080.5567 -118080.4000 -118080.5078 0.0178 -4.8337 Dipole moment in unit cell = 0.0000 -0.0000 -5.2493 D Electric field for dipole correction = -0.000000 0.000000 0.001451 Ry/Bohr/e siesta: 13 -118080.5568 -118080.4397 -118080.5492 0.0223 -4.8361 Dipole moment in unit cell = 0.0000 -0.0000 -5.2394 D Electric field for dipole correction = -0.000000 0.000000 0.001448 Ry/Bohr/e siesta: 14 -118080.5552 -118080.4533 -118080.5610 0.0075 -4.8349 Dipole moment in unit cell = 0.0000 -0.0000 -5.2396 D Electric field for dipole correction = -0.000000 0.000000 0.001448 Ry/Bohr/e siesta: 15 -118080.5545 -118080.4569 -118080.5660 0.0105 -4.8332 Dipole moment in unit cell = 0.0000 -0.0000 -5.2432 D Electric field for dipole correction = -0.000000 0.000000 0.001449 Ry/Bohr/e siesta: 16 -118080.5542 -118080.4688 -118080.5784 0.0070 -4.8319 Dipole moment in unit cell = 0.0000 -0.0000 -5.2392 D Electric field for dipole correction = -0.000000 0.000000 0.001448 Ry/Bohr/e siesta: 17 -118080.5541 -118080.4838 -118080.5935 0.0056 -4.8304 Dipole moment in unit cell = 0.0000 -0.0000 -5.2237 D Electric field for dipole correction = -0.000000 0.000000 0.001444 Ry/Bohr/e siesta: 18 -118080.5538 -118080.4982 -118080.6078 0.0051 -4.8314 Dipole moment in unit cell = 0.0000 -0.0000 -5.2255 D Electric field for dipole correction = -0.000000 0.000000 0.001444 Ry/Bohr/e siesta: 19 -118080.5536 -118080.5111 -118080.6210 0.0063 -4.8291 Dipole moment in unit cell = 0.0000 -0.0000 -5.2191 D Electric field for dipole correction = -0.000000 0.000000 0.001443 Ry/Bohr/e siesta: 20 -118080.5537 -118080.5169 -118080.6269 0.0025 -4.8298 Dipole moment in unit cell = 0.0000 -0.0000 -5.2091 D Electric field for dipole correction = -0.000000 0.000000 0.001440 Ry/Bohr/e siesta: 21 -118080.5538 -118080.5275 -118080.6374 0.0026 -4.8309 Dipole moment in unit cell = 0.0000 -0.0000 -5.2082 D Electric field for dipole correction = -0.000000 0.000000 0.001440 Ry/Bohr/e siesta: 22 -118080.5536 -118080.5274 -118080.6373 0.0020 -4.8309 Dipole moment in unit cell = 0.0000 -0.0000 -5.2085 D Electric field for dipole correction = -0.000000 0.000000 0.001440 Ry/Bohr/e siesta: 23 -118080.5537 -118080.5291 -118080.6391 0.0018 -4.8305 Dipole moment in unit cell = 0.0000 -0.0000 -5.2078 D Electric field for dipole correction = -0.000000 0.000000 0.001439 Ry/Bohr/e siesta: 24 -118080.5538 -118080.5307 -118080.6407 0.0015 -4.8306 Dipole moment in unit cell = 0.0000 -0.0000 -5.2074 D Electric field for dipole correction = -0.000000 0.000000 0.001439 Ry/Bohr/e siesta: 25 -118080.5538 -118080.5317 -118080.6417 0.0014 -4.8308 Dipole moment in unit cell = 0.0000 -0.0000 -5.2078 D Electric field for dipole correction = -0.000000 0.000000 0.001439 Ry/Bohr/e siesta: 26 -118080.5537 -118080.5430 -118080.6529 0.0006 -4.8316 Dipole moment in unit cell = 0.0000 -0.0000 -5.2087 D Electric field for dipole correction = -0.000000 0.000000 0.001440 Ry/Bohr/e siesta: 27 -118080.5537 -118080.5441 -118080.6540 0.0006 -4.8315 Dipole moment in unit cell = 0.0000 -0.0000 -5.2120 D Electric field for dipole correction = -0.000000 0.000000 0.001441 Ry/Bohr/e siesta: 28 -118080.5538 -118080.5481 -118080.6580 0.0005 -4.8312 Dipole moment in unit cell = 0.0000 -0.0000 -5.2121 D Electric field for dipole correction = -0.000000 0.000000 0.001441 Ry/Bohr/e siesta: 29 -118080.5538 -118080.5505 -118080.6604 0.0005 -4.8311 Dipole moment in unit cell = 0.0000 -0.0000 -5.2118 D Electric field for dipole correction = -0.000000 0.000000 0.001441 Ry/Bohr/e siesta: E_KS(eV) = -118080.5514 siesta: Atomic forces (eV/Ang): 1 0.083653 1.206044 0.880247 2 -0.018855 -0.154284 0.202266 3 -0.000327 -0.003469 0.051024 4 0.930988 -0.342594 1.372086 5 -0.006063 0.005121 0.054412 6 -0.970507 -0.354792 1.400902 7 0.002155 0.057292 0.235596 8 0.003531 -0.096105 0.097661 9 -0.098066 1.131570 0.845822 10 0.023097 -0.155391 0.197616 11 0.005798 0.112663 0.049862 12 0.148095 -0.380353 1.594013 13 0.143476 -0.083478 -0.106688 14 0.021117 0.443592 -0.208753 15 -0.113987 -0.055222 -0.098423 16 -0.022691 0.415453 -0.209287 17 -0.030066 0.049899 0.359695 18 0.004636 0.740462 -0.440245 19 -0.009069 -0.039114 -0.050080 20 0.212315 -0.580914 -3.323557 21 0.001254 -0.035519 -0.048019 22 -0.158527 -0.584925 -2.814813 23 0.005878 -0.025971 -0.028277 24 0.025526 -0.373373 -0.292854 25 -0.051107 0.081275 0.022163 26 -0.006240 -0.133547 0.087580 27 0.043355 0.073240 0.013847 28 0.003785 -0.131301 0.083910 29 0.006906 0.111500 0.152923 30 0.000643 -0.150980 0.097202 31 -0.024871 -0.002827 -0.006545 32 -0.058502 0.074816 -0.017556 33 0.012326 -0.006731 -0.004870 34 0.075497 0.075148 0.040971 35 0.001761 -0.012820 -0.014693 36 -0.001794 0.128710 0.208915 37 0.006367 -0.052958 -0.041324 38 0.001789 0.041398 -0.021377 39 -0.018723 -0.115055 -0.098927 40 -0.018922 0.056635 -0.029494 41 0.009785 -0.138747 -0.123177 42 0.018129 0.051774 -0.033488 43 0.008391 -0.014194 -0.008733 44 0.084316 0.066411 -0.217834 45 0.013184 -0.025483 -0.021570 46 -0.013588 0.100678 -0.241351 47 -0.003841 -0.012486 -0.017556 48 -0.078613 0.067629 -0.180809 49 -0.002372 -0.009218 0.371839 50 -0.000934 -0.024598 0.186734 51 -0.008247 0.034718 0.169531 52 0.045352 -0.042911 0.298618 53 0.010719 0.033583 0.171297 54 -0.043539 -0.050067 0.298452 55 -0.008802 0.041175 0.443593 56 -0.030322 -0.034228 0.414511 57 0.003078 0.035690 0.384362 58 0.024780 -0.044594 0.351343 59 -0.000748 0.009765 0.301616 60 0.001492 -0.006352 0.182440 61 -0.010284 0.031382 0.117081 62 -0.005995 0.021626 0.074146 63 0.020444 0.031148 0.095058 64 0.059133 0.003674 0.018876 65 -0.001612 0.027839 0.100704 66 -0.046090 0.001707 0.029943 67 -0.003065 -0.066031 -0.044354 68 -0.000848 0.044412 -0.090554 69 -0.008807 -0.069352 -0.056948 70 -0.011482 -0.006554 -0.026553 71 0.015475 -0.065437 -0.066091 72 0.015040 0.000466 -0.031704 73 0.001156 0.001735 -0.059051 74 -0.000932 0.008679 -0.041985 75 0.000569 0.000596 -0.051752 76 -0.004342 0.012710 -0.027534 77 0.002769 -0.000019 -0.056593 78 0.010114 0.010774 -0.037271 79 0.000615 0.008511 -0.002447 80 0.000460 -0.012395 0.007179 81 0.001405 0.008659 -0.012356 82 0.002821 -0.004241 -0.003526 83 0.000646 0.008519 -0.006331 84 -0.001741 -0.006677 0.003701 85 -0.001069 0.033905 0.103869 86 -0.001248 0.033984 0.097636 87 -0.002255 0.038949 0.108366 88 -0.003814 0.032273 0.089724 89 0.001215 0.032173 0.110585 90 0.002072 0.033385 0.103314 91 -0.001144 -0.020229 -0.092301 92 -0.003649 -0.011075 -0.102112 93 0.000645 -0.020666 -0.097099 94 0.001150 -0.013083 -0.100090 95 -0.000429 -0.022875 -0.100633 96 0.001968 -0.006173 -0.099115 97 0.000276 0.022841 0.151787 98 0.001064 0.021498 0.155540 99 0.000309 0.023297 0.151582 100 0.000877 0.021661 0.154789 101 -0.000028 0.022097 0.151337 102 -0.000309 0.021070 0.155301 103 0.002077 -0.015911 0.012183 104 0.002101 -0.019396 0.012906 105 -0.001568 -0.015295 0.011402 106 -0.001515 -0.018694 0.011702 107 -0.000142 -0.014249 0.012513 108 0.000596 -0.017930 0.015205 109 0.000487 -0.170641 -0.167773 110 0.000560 -0.169876 -0.169828 111 -0.000533 -0.169702 -0.168030 112 -0.000584 -0.169265 -0.169374 113 -0.001011 -0.169045 -0.168682 114 -0.000894 -0.170171 -0.169532 115 -0.000945 0.068770 -0.202346 116 -0.001632 0.071035 -0.202982 117 0.000175 0.068412 -0.201157 118 -0.000218 0.069261 -0.203939 119 0.000473 0.066189 -0.203310 120 -0.000018 0.070511 -0.203119 121 -0.000306 0.067362 -0.341925 122 -0.000304 0.066543 -0.339106 123 0.000029 0.068329 -0.336576 124 0.000277 0.067500 -0.335907 125 0.000157 0.066722 -0.349837 126 0.000241 0.065212 -0.350434 127 -0.000056 -0.030055 -0.205578 128 0.000019 -0.030584 -0.207860 129 0.000039 -0.030894 -0.210513 130 -0.000040 -0.031032 -0.210052 131 0.000033 -0.028934 -0.197273 132 -0.000044 -0.028969 -0.196252 133 -0.037938 -0.506193 0.208325 134 -0.102169 -0.484721 0.556923 ---------------------------------------- Tot 0.072278 -0.269314 -0.973361 ---------------------------------------- Max 3.323557 Res 0.311161 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.323557 constrained Stress-tensor-Voigt (kbar): -19.78 -19.13 -11.58 -0.05 0.10 0.06 (Free)E + p*V (eV/cell) -118024.9814 Target enthalpy (eV/cell) -118080.6613 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 2.627 1.581 0.004 0.184 0.296 0.213 0.022 0.075 0.037 0.033 0.045 0.042 0.054 0.041 134 2.612 1.522 0.005 0.190 0.295 0.216 0.027 0.085 0.043 0.037 0.047 0.043 0.057 0.045 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.701 1.854 -0.028 1.624 1.745 1.727 -0.073 -0.091 -0.085 0.006 0.005 0.004 0.005 0.008 2 6.762 1.844 -0.027 1.671 1.897 1.650 -0.083 -0.142 -0.076 0.007 0.006 0.003 0.006 0.007 3 6.741 1.848 -0.026 1.656 1.900 1.623 -0.077 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 4 6.730 1.855 -0.033 1.707 1.774 1.660 -0.085 -0.100 -0.077 0.008 0.006 0.004 0.006 0.007 5 6.741 1.848 -0.027 1.657 1.900 1.623 -0.077 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.728 1.855 -0.033 1.708 1.772 1.656 -0.084 -0.100 -0.077 0.008 0.006 0.004 0.006 0.007 7 6.772 1.845 -0.029 1.662 1.901 1.672 -0.080 -0.147 -0.081 0.006 0.006 0.003 0.006 0.007 8 6.756 1.846 -0.028 1.652 1.901 1.650 -0.079 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.705 1.855 -0.028 1.629 1.751 1.723 -0.074 -0.093 -0.085 0.006 0.005 0.004 0.005 0.007 10 6.762 1.844 -0.027 1.670 1.898 1.650 -0.082 -0.142 -0.076 0.007 0.006 0.003 0.006 0.007 11 6.750 1.852 -0.029 1.676 1.896 1.616 -0.078 -0.138 -0.075 0.006 0.006 0.004 0.006 0.007 12 6.726 1.860 -0.044 1.754 1.746 1.655 -0.099 -0.088 -0.091 0.009 0.006 0.006 0.005 0.007 25 6.795 1.858 -0.040 1.751 1.748 1.748 -0.100 -0.106 -0.097 0.006 0.008 0.006 0.007 0.006 26 6.805 1.858 -0.041 1.754 1.759 1.753 -0.101 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 27 6.795 1.858 -0.040 1.751 1.748 1.748 -0.100 -0.106 -0.098 0.006 0.008 0.006 0.007 0.006 28 6.805 1.858 -0.041 1.754 1.758 1.753 -0.101 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 29 6.823 1.858 -0.044 1.769 1.769 1.754 -0.106 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 30 6.796 1.857 -0.039 1.749 1.752 1.749 -0.099 -0.106 -0.100 0.006 0.007 0.006 0.008 0.007 31 6.800 1.859 -0.041 1.756 1.755 1.744 -0.101 -0.108 -0.099 0.007 0.008 0.006 0.008 0.006 32 6.833 1.855 -0.044 1.776 1.758 1.774 -0.109 -0.104 -0.108 0.007 0.008 0.005 0.008 0.007 33 6.800 1.859 -0.041 1.757 1.755 1.744 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 34 6.831 1.855 -0.044 1.774 1.759 1.772 -0.108 -0.105 -0.107 0.007 0.008 0.005 0.008 0.007 35 6.801 1.860 -0.041 1.756 1.754 1.747 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 36 6.807 1.857 -0.041 1.754 1.758 1.754 -0.102 -0.108 -0.100 0.007 0.008 0.006 0.007 0.006 49 6.817 1.855 -0.041 1.764 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.824 1.854 -0.042 1.767 1.760 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 52 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.825 1.854 -0.042 1.767 1.761 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 54 6.818 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.814 1.856 -0.041 1.758 1.758 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.818 1.855 -0.041 1.759 1.763 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.813 1.856 -0.041 1.758 1.757 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.041 1.759 1.762 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.819 1.856 -0.042 1.762 1.762 1.760 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.826 1.855 -0.043 1.765 1.762 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 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.765 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 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.157 0.347 0.233 1.963 1.977 1.965 1.980 1.958 0.009 0.007 0.009 0.007 0.010 0.234 0.234 0.225 14 11.143 0.319 0.249 1.959 1.979 1.962 1.975 1.959 0.009 0.007 0.010 0.008 0.010 0.222 0.238 0.238 15 11.158 0.347 0.233 1.962 1.977 1.965 1.979 1.958 0.009 0.007 0.009 0.007 0.010 0.234 0.234 0.225 16 11.143 0.320 0.249 1.959 1.979 1.962 1.975 1.959 0.009 0.007 0.010 0.008 0.010 0.222 0.238 0.238 17 11.158 0.333 0.240 1.965 1.973 1.972 1.979 1.967 0.008 0.008 0.009 0.006 0.007 0.240 0.238 0.214 18 11.161 0.345 0.235 1.956 1.980 1.967 1.977 1.968 0.008 0.007 0.009 0.008 0.009 0.213 0.239 0.241 19 11.132 0.317 0.250 1.949 1.975 1.961 1.973 1.958 0.011 0.009 0.011 0.009 0.011 0.232 0.236 0.230 20 11.171 0.215 0.363 1.972 1.975 1.936 1.975 1.971 0.010 0.007 0.007 0.007 0.010 0.244 0.245 0.232 21 11.132 0.317 0.251 1.949 1.975 1.961 1.973 1.958 0.011 0.009 0.011 0.009 0.011 0.232 0.236 0.230 22 11.165 0.216 0.356 1.972 1.975 1.939 1.975 1.971 0.009 0.007 0.007 0.007 0.010 0.243 0.244 0.232 23 11.131 0.316 0.251 1.950 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.232 0.236 0.231 24 11.148 0.329 0.239 1.968 1.978 1.966 1.979 1.962 0.008 0.007 0.009 0.006 0.008 0.228 0.238 0.223 37 11.184 0.365 0.222 1.975 1.979 1.972 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.229 0.225 0.235 38 11.169 0.345 0.231 1.973 1.979 1.971 1.978 1.973 0.006 0.005 0.008 0.006 0.007 0.232 0.225 0.230 39 11.169 0.336 0.236 1.974 1.979 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.228 0.227 0.234 40 11.176 0.356 0.226 1.973 1.979 1.972 1.978 1.973 0.006 0.006 0.008 0.006 0.007 0.233 0.224 0.230 41 11.169 0.335 0.237 1.974 1.979 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.227 0.227 0.235 42 11.177 0.356 0.226 1.973 1.979 1.972 1.978 1.973 0.006 0.006 0.008 0.006 0.007 0.233 0.224 0.230 43 11.183 0.364 0.223 1.973 1.978 1.972 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.234 44 11.172 0.345 0.231 1.975 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.224 0.230 45 11.174 0.350 0.229 1.973 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.230 0.225 0.234 46 11.169 0.332 0.238 1.975 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.228 0.230 47 11.182 0.362 0.223 1.973 1.978 1.972 1.978 1.974 0.006 0.005 0.008 0.006 0.007 0.231 0.224 0.234 48 11.171 0.344 0.232 1.975 1.979 1.974 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.231 61 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 0.228 0.233 62 11.169 0.327 0.239 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 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 0.228 0.233 64 11.166 0.322 0.242 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 65 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 0.228 0.233 66 11.167 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 67 11.170 0.339 0.232 1.975 1.980 1.974 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.229 68 11.174 0.342 0.231 1.975 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.229 0.231 69 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.230 70 11.172 0.341 0.231 1.976 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 71 11.174 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 0.229 72 11.172 0.341 0.231 1.976 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 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 1.974 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 0.320 0.244 1.975 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 0.371 0.213 1.977 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 = 261 MB siesta: ============================== Begin CG move = 2 ============================== outcoor: Atomic coordinates (fractional): 0.47808290 0.42513804 0.37870290 2 1 O 0.48318952 0.91800747 0.37469780 2 2 O 0.98496239 0.16993938 0.37589370 2 3 O 0.98802539 0.66906309 0.37627989 2 4 O 0.65036845 0.17004432 0.37591590 2 5 O 0.64675909 0.66902518 0.37618893 2 6 O 0.81757257 0.42205703 0.37637081 2 7 O 0.81761382 0.92050575 0.37457925 2 8 O 0.15691943 0.42484585 0.37866543 2 9 O 0.15215542 0.91805129 0.37479805 2 10 O 0.31773589 0.16719501 0.37609424 2 11 O 0.31795718 0.66077943 0.38009482 2 12 O 0.65072624 0.33754357 0.36768403 3 13 Zn 0.65131850 0.83931026 0.36555447 3 14 Zn 0.98466146 0.33759498 0.36768506 3 15 Zn 0.98406261 0.83924867 0.36560267 3 16 Zn 0.31751035 0.32942772 0.36416488 3 17 Zn 0.31760843 0.83302983 0.36731791 3 18 Zn 0.48472412 0.08650967 0.36575555 3 19 Zn 0.48752531 0.58486342 0.36050282 3 20 Zn 0.15071161 0.08646685 0.36577175 3 21 Zn 0.14790818 0.58493049 0.36112261 3 22 Zn 0.81764238 0.08811341 0.36572695 3 23 Zn 0.81766322 0.58565934 0.36553973 3 24 Zn 0.65007322 0.33054095 0.32387146 2 25 O 0.65090240 0.82896658 0.32253099 2 26 O 0.98529131 0.33066874 0.32388508 2 27 O 0.98453128 0.82902187 0.32259385 2 28 O 0.31771575 0.32990678 0.32203038 2 29 O 0.31767259 0.82663913 0.32380476 2 30 O 0.48439070 0.08081630 0.32226573 2 31 O 0.48316661 0.58062607 0.32202613 2 32 O 0.15116362 0.08072694 0.32229686 2 33 O 0.15225405 0.58058600 0.32206145 2 34 O 0.81760249 0.08116913 0.32226278 2 35 O 0.81755400 0.58062255 0.32252160 2 36 O 0.81769086 0.41162387 0.30970702 3 37 Zn 0.81773676 0.91315350 0.30943618 3 38 Zn 0.14984992 0.41179820 0.30913905 3 39 Zn 0.15212881 0.91253480 0.30963422 3 40 Zn 0.48557331 0.41176268 0.30914207 3 41 Zn 0.48323378 0.91255988 0.30965161 3 42 Zn 0.65101006 0.16411445 0.30894759 3 43 Zn 0.65166953 0.66319002 0.30855747 3 44 Zn 0.31770846 0.16232364 0.30845779 3 45 Zn 0.31762274 0.66395764 0.30764901 3 46 Zn 0.98442859 0.16414094 0.30907385 3 47 Zn 0.98373230 0.66311927 0.30866413 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 0.16035158 0.59152144 0.41150659 1 133 Al 0.46994391 0.59251453 0.41031031 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 -6.4747 D Electric field for dipole correction = -0.000000 0.000000 0.001790 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118081.7864 -118080.7799 -118080.8898 0.4131 -4.8568 Dipole moment in unit cell = -0.0000 0.0000 22.3568 D Electric field for dipole correction = 0.000000 -0.000000 -0.006179 Ry/Bohr/e siesta: 2 -118188.2816 -118075.9439 -118075.9834 1.7520 -1.7366 Dipole moment in unit cell = 0.0000 -0.0000 -5.6193 D Electric field for dipole correction = -0.000000 0.000000 0.001553 Ry/Bohr/e siesta: 3 -118081.4162 -118080.7708 -118080.9164 0.3290 -4.8387 Dipole moment in unit cell = 0.0000 -0.0000 -4.1790 D Electric field for dipole correction = -0.000000 0.000000 0.001155 Ry/Bohr/e siesta: 4 -118081.5502 -118080.7153 -118080.7689 0.3594 -4.7717 Dipole moment in unit cell = 0.0000 -0.0000 -4.8850 D Electric field for dipole correction = -0.000000 0.000000 0.001350 Ry/Bohr/e siesta: 5 -118081.2308 -118080.7476 -118080.8460 0.1739 -4.8077 Dipole moment in unit cell = 0.0000 -0.0000 -5.1536 D Electric field for dipole correction = -0.000000 0.000000 0.001424 Ry/Bohr/e siesta: 6 -118081.2359 -118080.7608 -118080.8805 0.1256 -4.8092 Dipole moment in unit cell = 0.0000 -0.0000 -5.3391 D Electric field for dipole correction = -0.000000 0.000000 0.001476 Ry/Bohr/e siesta: 7 -118081.2704 -118080.7702 -118080.8647 0.2051 -4.7999 Dipole moment in unit cell = 0.0000 -0.0000 -5.3086 D Electric field for dipole correction = -0.000000 0.000000 0.001467 Ry/Bohr/e siesta: 8 -118081.2360 -118080.7832 -118080.8586 0.2024 -4.7401 Dipole moment in unit cell = 0.0000 -0.0000 -5.2515 D Electric field for dipole correction = -0.000000 0.000000 0.001452 Ry/Bohr/e siesta: 9 -118081.2330 -118080.7828 -118080.8968 0.2036 -4.7486 Dipole moment in unit cell = 0.0000 -0.0000 -5.1990 D Electric field for dipole correction = -0.000000 0.000000 0.001437 Ry/Bohr/e siesta: 10 -118081.2238 -118080.8143 -118080.9283 0.1686 -4.7639 Dipole moment in unit cell = 0.0000 -0.0000 -5.1968 D Electric field for dipole correction = -0.000000 0.000000 0.001436 Ry/Bohr/e siesta: 11 -118081.2136 -118080.8327 -118080.9431 0.0811 -4.7792 Dipole moment in unit cell = 0.0000 -0.0000 -5.0618 D Electric field for dipole correction = -0.000000 0.000000 0.001399 Ry/Bohr/e siesta: 12 -118081.2090 -118080.8697 -118080.9753 0.0548 -4.8062 Dipole moment in unit cell = 0.0000 -0.0000 -5.1551 D Electric field for dipole correction = -0.000000 0.000000 0.001425 Ry/Bohr/e siesta: 13 -118081.2105 -118080.9212 -118081.0274 0.0251 -4.8085 Dipole moment in unit cell = 0.0000 -0.0000 -5.1324 D Electric field for dipole correction = -0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 14 -118081.2071 -118080.9629 -118081.0636 0.0257 -4.8174 Dipole moment in unit cell = 0.0000 -0.0000 -5.1307 D Electric field for dipole correction = -0.000000 0.000000 0.001418 Ry/Bohr/e siesta: 15 -118081.2080 -118080.9824 -118081.0875 0.0263 -4.8229 Dipole moment in unit cell = 0.0000 -0.0000 -5.1529 D Electric field for dipole correction = -0.000000 0.000000 0.001424 Ry/Bohr/e siesta: 16 -118081.2067 -118081.0243 -118081.1270 0.0200 -4.8213 Dipole moment in unit cell = 0.0000 -0.0000 -5.1516 D Electric field for dipole correction = -0.000000 0.000000 0.001424 Ry/Bohr/e siesta: 17 -118081.2045 -118081.0268 -118081.1283 0.0172 -4.8200 Dipole moment in unit cell = 0.0000 -0.0000 -5.1468 D Electric field for dipole correction = -0.000000 0.000000 0.001423 Ry/Bohr/e siesta: 18 -118081.2016 -118081.0483 -118081.1512 0.0204 -4.8163 Dipole moment in unit cell = 0.0000 -0.0000 -5.1390 D Electric field for dipole correction = -0.000000 0.000000 0.001420 Ry/Bohr/e siesta: 19 -118081.2023 -118081.0549 -118081.1603 0.0132 -4.8176 Dipole moment in unit cell = 0.0000 -0.0000 -5.1219 D Electric field for dipole correction = -0.000000 0.000000 0.001416 Ry/Bohr/e siesta: 20 -118081.2009 -118081.0806 -118081.1853 0.0118 -4.8172 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: 21 -118081.2027 -118081.1007 -118081.2063 0.0106 -4.8172 Dipole moment in unit cell = 0.0000 -0.0000 -5.1023 D Electric field for dipole correction = -0.000000 0.000000 0.001410 Ry/Bohr/e siesta: 22 -118081.2020 -118081.1382 -118081.2417 0.0063 -4.8157 Dipole moment in unit cell = 0.0000 -0.0000 -5.0926 D Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e siesta: 23 -118081.2015 -118081.1563 -118081.2606 0.0040 -4.8149 Dipole moment in unit cell = 0.0000 -0.0000 -5.0867 D Electric field for dipole correction = -0.000000 0.000000 0.001406 Ry/Bohr/e siesta: 24 -118081.2012 -118081.1667 -118081.2716 0.0024 -4.8154 Dipole moment in unit cell = 0.0000 -0.0000 -5.0841 D Electric field for dipole correction = -0.000000 0.000000 0.001405 Ry/Bohr/e siesta: 25 -118081.2011 -118081.1713 -118081.2765 0.0026 -4.8158 Dipole moment in unit cell = 0.0000 -0.0000 -5.0827 D Electric field for dipole correction = -0.000000 0.000000 0.001405 Ry/Bohr/e siesta: 26 -118081.2008 -118081.1797 -118081.2849 0.0025 -4.8168 Dipole moment in unit cell = 0.0000 -0.0000 -5.0838 D Electric field for dipole correction = -0.000000 0.000000 0.001405 Ry/Bohr/e siesta: 27 -118081.2010 -118081.1788 -118081.2842 0.0016 -4.8169 Dipole moment in unit cell = 0.0000 -0.0000 -5.0830 D Electric field for dipole correction = -0.000000 0.000000 0.001405 Ry/Bohr/e siesta: 28 -118081.2009 -118081.1793 -118081.2845 0.0012 -4.8172 Dipole moment in unit cell = 0.0000 -0.0000 -5.0833 D Electric field for dipole correction = -0.000000 0.000000 0.001405 Ry/Bohr/e siesta: 29 -118081.2009 -118081.1823 -118081.2876 0.0011 -4.8174 Dipole moment in unit cell = 0.0000 -0.0000 -5.0861 D Electric field for dipole correction = -0.000000 0.000000 0.001406 Ry/Bohr/e siesta: 30 -118081.2009 -118081.1891 -118081.2944 0.0010 -4.8172 Dipole moment in unit cell = 0.0000 -0.0000 -5.0936 D Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e siesta: 31 -118081.2009 -118081.1952 -118081.3003 0.0007 -4.8166 Dipole moment in unit cell = 0.0000 -0.0000 -5.0940 D Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e siesta: 32 -118081.2008 -118081.1964 -118081.3015 0.0006 -4.8165 Dipole moment in unit cell = 0.0000 -0.0000 -5.0938 D Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e siesta: 33 -118081.2009 -118081.1989 -118081.3040 0.0008 -4.8167 Dipole moment in unit cell = 0.0000 -0.0000 -5.0936 D Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e siesta: 34 -118081.2008 -118081.1972 -118081.3023 0.0005 -4.8171 Dipole moment in unit cell = 0.0000 -0.0000 -5.0915 D Electric field for dipole correction = -0.000000 0.000000 0.001407 Ry/Bohr/e siesta: 35 -118081.2008 -118081.1991 -118081.3043 0.0004 -4.8175 Dipole moment in unit cell = 0.0000 -0.0000 -5.0910 D Electric field for dipole correction = -0.000000 0.000000 0.001407 Ry/Bohr/e siesta: E_KS(eV) = -118081.1997 siesta: Atomic forces (eV/Ang): 1 0.076015 1.103723 0.817924 2 0.058153 0.051045 0.216575 3 0.016984 -0.018755 0.049851 4 0.909592 -0.326281 1.228091 5 -0.018139 -0.034473 0.053374 6 -0.975825 -0.356646 1.236114 7 0.011556 -0.121176 0.250734 8 0.009100 0.015813 0.127439 9 -0.100356 0.981562 0.810362 10 -0.061859 0.040889 0.215377 11 -0.000307 0.057273 0.060860 12 0.153286 -0.483843 1.489411 13 -0.008790 0.039387 -0.000538 14 -0.022120 -0.134166 -0.065458 15 0.000923 0.024468 -0.004726 16 0.028829 -0.119742 -0.071508 17 0.007426 0.230830 0.458723 18 0.006677 0.316574 -0.229253 19 0.000314 -0.050764 -0.009632 20 0.030938 -0.184212 -0.559710 21 0.001643 -0.050986 -0.010992 22 0.014303 -0.194792 -0.825067 23 0.000207 -0.016383 -0.008296 24 -0.012475 0.161618 -0.011677 25 -0.054810 0.103301 0.024113 26 -0.018884 -0.135429 0.064876 27 0.048816 0.093493 0.021647 28 0.012748 -0.126266 0.065707 29 0.004740 0.150979 0.191453 30 0.003962 -0.152575 0.024439 31 -0.013419 -0.006409 -0.005579 32 -0.096822 -0.003587 -1.476720 33 0.010964 -0.005560 -0.004435 34 0.101234 0.010946 -1.055538 35 0.001248 -0.009014 -0.012688 36 -0.006761 0.089354 0.161943 37 0.003707 -0.027097 -0.048213 38 0.003608 0.023346 -0.024727 39 -0.013056 -0.141732 -0.156203 40 -0.016872 0.030394 -0.032915 41 0.006932 -0.172600 -0.182094 42 0.018587 0.032970 -0.037588 43 0.002723 -0.023751 -0.013489 44 0.134838 0.110967 -0.284336 45 -0.000044 -0.015037 -0.025617 46 -0.026211 0.176115 -0.292736 47 -0.000190 -0.023021 -0.021158 48 -0.105826 0.095119 -0.233662 49 -0.003318 0.005195 0.387604 50 -0.001461 -0.037070 0.192646 51 -0.002448 0.059364 0.199750 52 0.048117 -0.056827 0.305509 53 0.005819 0.060581 0.204224 54 -0.045749 -0.064244 0.305103 55 -0.011216 0.048602 0.446992 56 -0.043009 -0.047632 0.444508 57 0.005015 0.042624 0.386628 58 0.035306 -0.056786 0.376356 59 -0.000342 0.020704 0.307412 60 0.004081 -0.024854 0.223814 61 -0.010011 0.034786 0.113187 62 -0.004454 0.005883 0.048604 63 0.022500 0.035003 0.089624 64 0.066397 -0.006410 -0.025570 65 -0.003821 0.031619 0.095706 66 -0.054978 -0.009688 -0.010547 67 -0.005228 -0.082514 -0.062302 68 -0.001192 0.072665 -0.107781 69 -0.016292 -0.083196 -0.069591 70 -0.012975 0.012708 -0.039754 71 0.025054 -0.080064 -0.079587 72 0.016905 0.021138 -0.045487 73 0.001050 0.000387 -0.058338 74 -0.001265 0.011464 -0.030004 75 -0.000087 -0.000845 -0.049757 76 -0.005872 0.014536 -0.011604 77 0.003526 -0.001412 -0.054700 78 0.011949 0.012835 -0.022034 79 0.000980 0.012627 0.006271 80 0.000559 -0.018025 0.016946 81 0.002974 0.012505 -0.006864 82 0.003398 -0.008464 0.003462 83 -0.001287 0.012484 -0.000282 84 -0.002392 -0.011138 0.011159 85 -0.001639 0.032200 0.103275 86 -0.002378 0.036373 0.090603 87 -0.002322 0.036411 0.106853 88 -0.004045 0.034394 0.080077 89 0.001851 0.030314 0.109911 90 0.003450 0.035758 0.095819 91 -0.002175 -0.023495 -0.097259 92 -0.004619 -0.008326 -0.104455 93 0.000826 -0.023169 -0.100364 94 0.001308 -0.010231 -0.101878 95 0.000422 -0.026287 -0.105998 96 0.002780 -0.003392 -0.101542 97 0.000296 0.023366 0.152126 98 0.001113 0.021102 0.157849 99 0.000424 0.023669 0.151526 100 0.001131 0.021210 0.156627 101 -0.000192 0.022524 0.151355 102 -0.000636 0.020612 0.157215 103 0.002037 -0.015496 0.013419 104 0.002094 -0.020225 0.013489 105 -0.001755 -0.014799 0.013082 106 -0.001708 -0.019505 0.012625 107 0.000069 -0.013751 0.014091 108 0.000788 -0.018768 0.016085 109 0.000593 -0.170194 -0.167589 110 0.000678 -0.169763 -0.170903 111 -0.000668 -0.169250 -0.167844 112 -0.000727 -0.169165 -0.170396 113 -0.000992 -0.168673 -0.168384 114 -0.000876 -0.170156 -0.170273 115 -0.001050 0.068120 -0.202399 116 -0.001731 0.071280 -0.203246 117 0.000292 0.067767 -0.201249 118 -0.000104 0.069512 -0.204235 119 0.000451 0.065581 -0.203594 120 -0.000033 0.070785 -0.203624 121 -0.000341 0.067478 -0.342020 122 -0.000334 0.066451 -0.338924 123 0.000019 0.068438 -0.336716 124 0.000272 0.067390 -0.335743 125 0.000209 0.066845 -0.349935 126 0.000292 0.065139 -0.350270 127 -0.000056 -0.030001 -0.205575 128 0.000014 -0.030580 -0.207840 129 0.000039 -0.030849 -0.210514 130 -0.000040 -0.031046 -0.210031 131 0.000034 -0.028881 -0.197271 132 -0.000038 -0.028966 -0.196231 133 0.027306 -0.465083 -0.860100 134 -0.123236 -0.462136 -0.883497 ---------------------------------------- Tot 0.050609 -0.225058 -0.918107 ---------------------------------------- Max 1.489411 Res 0.234139 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.489411 constrained Stress-tensor-Voigt (kbar): -18.87 -18.39 -11.59 -0.05 0.11 0.03 (Free)E + p*V (eV/cell) -118027.4242 Target enthalpy (eV/cell) -118081.3050 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 2.611 1.548 0.003 0.187 0.312 0.217 0.023 0.065 0.037 0.034 0.045 0.045 0.054 0.041 134 2.597 1.496 0.003 0.192 0.313 0.221 0.027 0.071 0.042 0.037 0.046 0.047 0.057 0.045 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.694 1.854 -0.026 1.638 1.720 1.728 -0.075 -0.087 -0.085 0.005 0.005 0.004 0.005 0.007 2 6.765 1.844 -0.028 1.673 1.899 1.649 -0.083 -0.143 -0.075 0.007 0.006 0.004 0.006 0.007 3 6.742 1.848 -0.027 1.657 1.901 1.623 -0.076 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 4 6.715 1.857 -0.031 1.706 1.743 1.669 -0.084 -0.095 -0.078 0.007 0.006 0.004 0.005 0.006 5 6.742 1.848 -0.027 1.657 1.901 1.623 -0.076 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.712 1.857 -0.030 1.707 1.740 1.667 -0.084 -0.094 -0.078 0.007 0.005 0.004 0.005 0.006 7 6.776 1.845 -0.029 1.661 1.906 1.672 -0.079 -0.148 -0.081 0.007 0.006 0.004 0.006 0.007 8 6.760 1.846 -0.028 1.654 1.904 1.650 -0.080 -0.140 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.700 1.855 -0.028 1.640 1.729 1.725 -0.075 -0.089 -0.085 0.005 0.005 0.004 0.005 0.007 10 6.765 1.845 -0.028 1.673 1.899 1.649 -0.083 -0.143 -0.075 0.007 0.006 0.004 0.006 0.007 11 6.752 1.852 -0.029 1.675 1.900 1.617 -0.077 -0.139 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.703 1.856 -0.037 1.747 1.727 1.641 -0.095 -0.084 -0.084 0.008 0.005 0.006 0.005 0.006 25 6.797 1.858 -0.040 1.754 1.749 1.747 -0.101 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 26 6.807 1.858 -0.041 1.754 1.759 1.755 -0.101 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.797 1.858 -0.040 1.754 1.750 1.747 -0.101 -0.107 -0.097 0.006 0.008 0.006 0.008 0.006 28 6.806 1.858 -0.041 1.754 1.758 1.755 -0.101 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.822 1.857 -0.044 1.770 1.769 1.752 -0.106 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 30 6.798 1.857 -0.040 1.750 1.752 1.752 -0.099 -0.106 -0.101 0.006 0.007 0.006 0.008 0.007 31 6.801 1.859 -0.041 1.757 1.757 1.744 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 32 6.852 1.857 -0.048 1.792 1.755 1.787 -0.114 -0.100 -0.113 0.007 0.009 0.006 0.008 0.007 33 6.802 1.859 -0.041 1.757 1.757 1.744 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 34 6.846 1.856 -0.047 1.788 1.756 1.782 -0.113 -0.102 -0.111 0.007 0.008 0.006 0.008 0.007 35 6.802 1.860 -0.042 1.756 1.756 1.747 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 36 6.808 1.857 -0.041 1.759 1.757 1.753 -0.103 -0.108 -0.100 0.007 0.008 0.006 0.007 0.006 49 6.818 1.855 -0.041 1.765 1.753 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 1.769 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.825 1.854 -0.042 1.768 1.760 1.767 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.826 1.854 -0.042 1.768 1.760 1.767 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.814 1.856 -0.041 1.758 1.759 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.819 1.855 -0.042 1.761 1.762 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.814 1.856 -0.041 1.759 1.758 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.761 1.761 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.819 1.856 -0.042 1.762 1.762 1.761 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.827 1.855 -0.043 1.767 1.760 1.769 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.163 0.353 0.230 1.963 1.977 1.966 1.980 1.959 0.009 0.007 0.009 0.007 0.009 0.235 0.233 0.225 14 11.145 0.322 0.247 1.959 1.979 1.962 1.974 1.958 0.009 0.007 0.010 0.008 0.010 0.223 0.237 0.238 15 11.164 0.352 0.231 1.963 1.977 1.966 1.980 1.959 0.009 0.007 0.009 0.007 0.009 0.235 0.234 0.226 16 11.145 0.323 0.247 1.960 1.979 1.962 1.974 1.958 0.009 0.007 0.010 0.008 0.010 0.223 0.238 0.238 17 11.167 0.345 0.235 1.965 1.973 1.973 1.980 1.967 0.008 0.008 0.009 0.006 0.007 0.241 0.237 0.213 18 11.162 0.345 0.235 1.955 1.980 1.967 1.976 1.968 0.009 0.006 0.009 0.008 0.009 0.215 0.239 0.241 19 11.136 0.319 0.249 1.949 1.975 1.962 1.973 1.959 0.010 0.009 0.011 0.009 0.011 0.232 0.236 0.231 20 11.144 0.220 0.350 1.974 1.976 1.944 1.976 1.974 0.008 0.007 0.005 0.007 0.008 0.241 0.223 0.232 21 11.136 0.319 0.250 1.949 1.975 1.962 1.973 1.959 0.010 0.009 0.011 0.009 0.011 0.232 0.236 0.231 22 11.149 0.223 0.346 1.974 1.976 1.946 1.976 1.973 0.008 0.007 0.005 0.007 0.008 0.241 0.227 0.232 23 11.133 0.317 0.251 1.951 1.974 1.961 1.973 1.956 0.011 0.009 0.011 0.009 0.011 0.232 0.236 0.231 24 11.160 0.341 0.233 1.970 1.978 1.966 1.979 1.963 0.008 0.007 0.009 0.006 0.008 0.230 0.237 0.225 37 11.186 0.368 0.220 1.976 1.979 1.973 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.229 0.226 0.236 38 11.170 0.346 0.230 1.973 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.225 0.230 39 11.171 0.336 0.237 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.226 0.228 0.236 40 11.178 0.358 0.225 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.230 41 11.170 0.334 0.238 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.225 0.229 0.236 42 11.179 0.358 0.225 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.230 43 11.184 0.365 0.222 1.973 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.234 44 11.172 0.343 0.233 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.229 45 11.175 0.351 0.228 1.973 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.229 0.225 0.234 46 11.167 0.327 0.241 1.976 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.227 47 11.183 0.363 0.223 1.973 1.978 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.234 48 11.172 0.343 0.232 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.229 61 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 0.228 0.233 62 11.169 0.327 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 63 11.168 0.327 0.239 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.167 0.322 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.229 0.233 65 11.169 0.328 0.239 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.167 0.323 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.229 0.233 67 11.170 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 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 0.230 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.172 0.341 0.231 1.976 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 71 11.174 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.975 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 1.974 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 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 = 266 MB siesta: ============================== Begin CG move = 3 ============================== outcoor: Atomic coordinates (fractional): 0.47825583 0.42754981 0.37908266 2 1 O 0.48305731 0.91748748 0.37478005 2 2 O 0.98493739 0.16994922 0.37591521 2 3 O 0.99010874 0.66837314 0.37687680 2 4 O 0.65037337 0.17009758 0.37593882 2 5 O 0.64460348 0.66831743 0.37679635 2 6 O 0.81756469 0.42234810 0.37646693 2 7 O 0.81761502 0.92020562 0.37461305 2 8 O 0.15672788 0.42715558 0.37902606 2 9 O 0.15230676 0.91753888 0.37487740 2 10 O 0.31775659 0.16745807 0.37611214 2 11 O 0.31824041 0.66019885 0.38078325 2 12 O 0.65125969 0.33722645 0.36760966 3 13 Zn 0.65140439 0.84082560 0.36542790 3 14 Zn 0.98426504 0.33738912 0.36761812 3 15 Zn 0.98397285 0.84065958 0.36547952 3 16 Zn 0.31739554 0.32931970 0.36429443 3 17 Zn 0.31760873 0.83521132 0.36706902 3 18 Zn 0.48469573 0.08645387 0.36572492 3 19 Zn 0.48849924 0.58314026 0.35843205 3 20 Zn 0.15071873 0.08641802 0.36574316 3 21 Zn 0.14714346 0.58318756 0.35941928 3 22 Zn 0.81766107 0.08806084 0.36571026 3 23 Zn 0.81776740 0.58427107 0.36534411 3 24 Zn 0.64996782 0.33066857 0.32387894 2 25 O 0.65090135 0.82872154 0.32257198 2 26 O 0.98537711 0.33078330 0.32388782 2 27 O 0.98452964 0.82877538 0.32263275 2 28 O 0.31773373 0.33007155 0.32208349 2 29 O 0.31766977 0.82635732 0.32386347 2 30 O 0.48432330 0.08081818 0.32226202 2 31 O 0.48306094 0.58084964 0.32225001 2 32 O 0.15119257 0.08071598 0.32229394 2 33 O 0.15240488 0.58079522 0.32226508 2 34 O 0.81760676 0.08114252 0.32225567 2 35 O 0.81755560 0.58090007 0.32261902 2 36 O 0.81770693 0.41149314 0.30969138 3 37 Zn 0.81773325 0.91325877 0.30942789 3 38 Zn 0.14979388 0.41159698 0.30910740 3 39 Zn 0.15208818 0.91265971 0.30962362 3 40 Zn 0.48561102 0.41151376 0.30910121 3 41 Zn 0.48327347 0.91267940 0.30963836 3 42 Zn 0.65103704 0.16408233 0.30894380 3 43 Zn 0.65179529 0.66325680 0.30847692 3 44 Zn 0.31774839 0.16226118 0.30844931 3 45 Zn 0.31761533 0.66407434 0.30755797 3 46 Zn 0.98441568 0.16412758 0.30906745 3 47 Zn 0.98357530 0.66322433 0.30858421 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 0.16021507 0.59056519 0.41192205 1 133 Al 0.46971659 0.59162550 0.41102074 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 -6.2269 D Electric field for dipole correction = -0.000000 0.000000 0.001721 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118081.7121 -118080.9428 -118081.0480 0.3508 -4.8631 Dipole moment in unit cell = -0.0000 0.0000 18.5261 D Electric field for dipole correction = 0.000000 -0.000000 -0.005121 Ry/Bohr/e siesta: 2 -118158.9174 -118077.1825 -118077.2212 1.5591 -2.1359 Dipole moment in unit cell = 0.0000 -0.0000 -5.1356 D Electric field for dipole correction = -0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 3 -118081.3260 -118080.9405 -118081.0907 0.2489 -4.8391 Dipole moment in unit cell = 0.0000 -0.0000 -4.1764 D Electric field for dipole correction = -0.000000 0.000000 0.001154 Ry/Bohr/e siesta: 4 -118081.4328 -118080.9142 -118080.9762 0.3637 -4.7982 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: 5 -118081.2250 -118080.9337 -118081.0377 0.0913 -4.8087 Dipole moment in unit cell = 0.0000 -0.0000 -5.1335 D Electric field for dipole correction = -0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 6 -118081.2538 -118080.9388 -118081.0360 0.1665 -4.7895 Dipole moment in unit cell = 0.0000 -0.0000 -5.0900 D Electric field for dipole correction = -0.000000 0.000000 0.001407 Ry/Bohr/e siesta: 7 -118081.2500 -118080.9296 -118081.0037 0.2677 -4.7202 Dipole moment in unit cell = 0.0000 -0.0000 -5.0880 D Electric field for dipole correction = -0.000000 0.000000 0.001406 Ry/Bohr/e siesta: 8 -118081.2501 -118080.9296 -118081.0456 0.2678 -4.7205 Dipole moment in unit cell = 0.0000 -0.0000 -5.0749 D Electric field for dipole correction = -0.000000 0.000000 0.001403 Ry/Bohr/e siesta: 9 -118081.2485 -118080.9306 -118081.0466 0.2663 -4.7227 Dipole moment in unit cell = 0.0000 -0.0000 -4.9971 D Electric field for dipole correction = -0.000000 0.000000 0.001381 Ry/Bohr/e siesta: 10 -118081.2270 -118080.9384 -118081.0541 0.2257 -4.7433 Dipole moment in unit cell = 0.0000 -0.0000 -4.8742 D Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e siesta: 11 -118081.2024 -118080.9540 -118081.0680 0.1422 -4.7773 Dipole moment in unit cell = 0.0000 -0.0000 -4.8781 D Electric field for dipole correction = -0.000000 0.000000 0.001348 Ry/Bohr/e siesta: 12 -118081.2041 -118080.9852 -118081.0969 0.0871 -4.7900 Dipole moment in unit cell = 0.0000 -0.0000 -4.9680 D Electric field for dipole correction = -0.000000 0.000000 0.001373 Ry/Bohr/e siesta: 13 -118081.2056 -118081.0099 -118081.1154 0.0250 -4.7966 Dipole moment in unit cell = 0.0000 -0.0000 -5.0177 D Electric field for dipole correction = -0.000000 0.000000 0.001387 Ry/Bohr/e siesta: 14 -118081.2043 -118081.0205 -118081.1187 0.0259 -4.7909 Dipole moment in unit cell = 0.0000 -0.0000 -5.0111 D Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e siesta: 15 -118081.2033 -118081.0367 -118081.1360 0.0233 -4.7951 Dipole moment in unit cell = 0.0000 -0.0000 -4.9972 D Electric field for dipole correction = -0.000000 0.000000 0.001381 Ry/Bohr/e siesta: 16 -118081.2044 -118081.0365 -118081.1331 0.0229 -4.7971 Dipole moment in unit cell = 0.0000 -0.0000 -5.0373 D Electric field for dipole correction = -0.000000 0.000000 0.001392 Ry/Bohr/e siesta: 17 -118081.2013 -118081.0532 -118081.1489 0.0295 -4.7904 Dipole moment in unit cell = 0.0000 -0.0000 -5.0359 D Electric field for dipole correction = -0.000000 0.000000 0.001392 Ry/Bohr/e siesta: 18 -118081.1986 -118081.0626 -118081.1596 0.0279 -4.7916 Dipole moment in unit cell = 0.0000 -0.0000 -5.0193 D Electric field for dipole correction = -0.000000 0.000000 0.001387 Ry/Bohr/e siesta: 19 -118081.1989 -118081.0671 -118081.1653 0.0176 -4.7966 Dipole moment in unit cell = 0.0000 -0.0000 -4.9948 D Electric field for dipole correction = -0.000000 0.000000 0.001381 Ry/Bohr/e siesta: 20 -118081.1972 -118081.0863 -118081.1833 0.0177 -4.7983 Dipole moment in unit cell = 0.0000 -0.0000 -4.9697 D Electric field for dipole correction = -0.000000 0.000000 0.001374 Ry/Bohr/e siesta: 21 -118081.1963 -118081.0925 -118081.1901 0.0154 -4.8021 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: 22 -118081.1960 -118081.1206 -118081.2187 0.0092 -4.8022 Dipole moment in unit cell = 0.0000 -0.0000 -4.9294 D Electric field for dipole correction = -0.000000 0.000000 0.001362 Ry/Bohr/e siesta: 23 -118081.1952 -118081.1299 -118081.2283 0.0137 -4.8030 Dipole moment in unit cell = 0.0000 -0.0000 -4.9267 D Electric field for dipole correction = -0.000000 0.000000 0.001362 Ry/Bohr/e siesta: 24 -118081.1951 -118081.1366 -118081.2362 0.0114 -4.8030 Dipole moment in unit cell = 0.0000 -0.0000 -4.9472 D Electric field for dipole correction = -0.000000 0.000000 0.001367 Ry/Bohr/e siesta: 25 -118081.1956 -118081.1456 -118081.2453 0.0068 -4.7989 Dipole moment in unit cell = 0.0000 -0.0000 -4.9546 D Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e siesta: 26 -118081.1958 -118081.1501 -118081.2489 0.0063 -4.7976 Dipole moment in unit cell = 0.0000 -0.0000 -4.9572 D Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e siesta: 27 -118081.1959 -118081.1638 -118081.2623 0.0037 -4.7966 Dipole moment in unit cell = 0.0000 -0.0000 -4.9532 D Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e siesta: 28 -118081.1959 -118081.1652 -118081.2635 0.0029 -4.7971 Dipole moment in unit cell = 0.0000 -0.0000 -4.9469 D Electric field for dipole correction = -0.000000 0.000000 0.001367 Ry/Bohr/e siesta: 29 -118081.1958 -118081.1684 -118081.2667 0.0028 -4.7983 Dipole moment in unit cell = 0.0000 -0.0000 -4.9646 D Electric field for dipole correction = -0.000000 0.000000 0.001372 Ry/Bohr/e siesta: 30 -118081.1959 -118081.1746 -118081.2730 0.0034 -4.7975 Dipole moment in unit cell = 0.0000 -0.0000 -4.9537 D Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e siesta: 31 -118081.1958 -118081.1755 -118081.2735 0.0026 -4.7989 Dipole moment in unit cell = 0.0000 -0.0000 -4.9583 D Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e siesta: 32 -118081.1956 -118081.1798 -118081.2780 0.0016 -4.8000 Dipole moment in unit cell = 0.0000 -0.0000 -4.9584 D Electric field for dipole correction = -0.000000 0.000000 0.001371 Ry/Bohr/e siesta: 33 -118081.1957 -118081.1809 -118081.2792 0.0016 -4.8001 Dipole moment in unit cell = 0.0000 -0.0000 -4.9551 D Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e siesta: 34 -118081.1957 -118081.1868 -118081.2850 0.0016 -4.8005 Dipole moment in unit cell = 0.0000 -0.0000 -4.9550 D Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e siesta: 35 -118081.1957 -118081.1881 -118081.2863 0.0014 -4.8005 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: 36 -118081.1957 -118081.1893 -118081.2875 0.0011 -4.8006 Dipole moment in unit cell = 0.0000 -0.0000 -4.9559 D Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e siesta: 37 -118081.1957 -118081.1886 -118081.2867 0.0010 -4.8005 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: 38 -118081.1958 -118081.1888 -118081.2869 0.0010 -4.8005 Dipole moment in unit cell = 0.0000 -0.0000 -4.9562 D Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e siesta: 39 -118081.1958 -118081.1907 -118081.2888 0.0007 -4.8004 Dipole moment in unit cell = 0.0000 -0.0000 -4.9557 D Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e siesta: 40 -118081.1957 -118081.1911 -118081.2892 0.0006 -4.8002 Dipole moment in unit cell = 0.0000 -0.0000 -4.9557 D Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e siesta: 41 -118081.1958 -118081.1913 -118081.2894 0.0004 -4.8001 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: E_KS(eV) = -118081.1947 siesta: Atomic forces (eV/Ang): 1 0.088087 1.120588 0.794885 2 0.145664 0.252190 0.236094 3 0.034341 -0.033461 0.048118 4 0.978646 -0.348236 1.082200 5 -0.030661 -0.075881 0.051682 6 -1.064332 -0.395978 1.028597 7 0.021382 -0.318213 0.269710 8 0.014805 0.127573 0.159290 9 -0.117518 0.953328 0.833355 10 -0.158028 0.233400 0.239111 11 -0.006702 -0.003384 0.071024 12 0.127749 -0.542509 1.396339 13 -0.155889 0.187086 0.113963 14 -0.078768 -0.533992 0.083750 15 0.103972 0.113759 0.097873 16 0.079922 -0.490123 0.065433 17 0.041666 0.419039 0.595192 18 0.016648 -0.005937 -0.032956 19 0.005733 -0.066796 0.031565 20 0.097279 -0.112884 3.293426 21 0.003174 -0.067706 0.029506 22 0.002123 -0.066046 1.730456 23 -0.006980 -0.005288 0.012621 24 -0.048268 0.531146 0.276303 25 -0.062015 0.134467 0.021916 26 -0.032198 -0.142478 0.035800 27 0.057476 0.122297 0.026781 28 0.022727 -0.126536 0.041453 29 0.003022 0.202316 0.225592 30 0.008026 -0.166853 -0.062883 31 -0.002193 -0.009326 -0.006773 32 -0.198795 -0.065739 -4.166295 33 0.010255 -0.003108 -0.006114 34 0.164805 -0.038020 -2.875243 35 0.000351 -0.004316 -0.012075 36 -0.013200 0.053430 0.101710 37 0.002712 0.000365 -0.056704 38 0.004045 0.007621 -0.028519 39 0.002226 -0.184499 -0.227463 40 -0.013287 0.011285 -0.037182 41 -0.005290 -0.230087 -0.262152 42 0.011484 0.013914 -0.039998 43 -0.007133 -0.034333 -0.020110 44 0.211658 0.170460 -0.366984 45 -0.010169 -0.006004 -0.026785 46 -0.046060 0.273232 -0.355617 47 0.003724 -0.034505 -0.024039 48 -0.143423 0.139623 -0.300086 49 -0.004450 0.021662 0.405272 50 -0.002074 -0.051709 0.198688 51 0.004720 0.087283 0.235518 52 0.051763 -0.073391 0.313011 53 -0.000278 0.091128 0.243327 54 -0.048759 -0.081116 0.312327 55 -0.014193 0.057840 0.450449 56 -0.057655 -0.063775 0.478777 57 0.007405 0.051235 0.388903 58 0.047516 -0.071541 0.405106 59 0.000222 0.034191 0.313988 60 0.006980 -0.047084 0.272923 61 -0.009685 0.038507 0.108564 62 -0.002603 -0.011940 0.019444 63 0.025135 0.039329 0.083212 64 0.075228 -0.017060 -0.075928 65 -0.006674 0.035946 0.089775 66 -0.065797 -0.021892 -0.056675 67 -0.007755 -0.102658 -0.084002 68 -0.001580 0.106290 -0.127978 69 -0.025622 -0.100184 -0.084918 70 -0.014874 0.035401 -0.054913 71 0.036966 -0.098174 -0.095980 72 0.019233 0.045553 -0.061255 73 0.000910 -0.000958 -0.057433 74 -0.001660 0.014307 -0.015543 75 -0.000939 -0.002363 -0.047235 76 -0.007713 0.016299 0.008013 77 0.004496 -0.002859 -0.052300 78 0.014217 0.014860 -0.003272 79 0.001406 0.017831 0.017212 80 0.000721 -0.024848 0.028665 81 0.004940 0.017325 0.000092 82 0.004179 -0.013553 0.011657 83 -0.003619 0.017399 0.007406 84 -0.003288 -0.016599 0.019934 85 -0.002360 0.029710 0.102547 86 -0.003937 0.039911 0.082219 87 -0.002392 0.032813 0.104987 88 -0.004357 0.037580 0.068547 89 0.002649 0.027630 0.109086 90 0.005318 0.039264 0.086896 91 -0.003509 -0.027572 -0.103493 92 -0.005885 -0.005036 -0.107178 93 0.001053 -0.026123 -0.104445 94 0.001496 -0.006766 -0.103874 95 0.001540 -0.030562 -0.112695 96 0.003860 -0.000049 -0.104356 97 0.000307 0.024088 0.152555 98 0.001180 0.020483 0.160933 99 0.000569 0.024212 0.151450 100 0.001479 0.020502 0.159060 101 -0.000375 0.023088 0.151351 102 -0.001019 0.019949 0.159753 103 0.002010 -0.014961 0.015022 104 0.002026 -0.021279 0.014021 105 -0.001979 -0.014131 0.015252 106 -0.001915 -0.020505 0.013634 107 0.000370 -0.013106 0.016207 108 0.001051 -0.019779 0.017043 109 0.000754 -0.169639 -0.167287 110 0.000871 -0.169663 -0.172331 111 -0.000864 -0.168706 -0.167527 112 -0.000947 -0.169077 -0.171761 113 -0.000958 -0.168243 -0.167946 114 -0.000841 -0.170210 -0.171290 115 -0.001208 0.067196 -0.202498 116 -0.001871 0.071801 -0.203454 117 0.000490 0.066845 -0.201389 118 0.000058 0.070043 -0.204493 119 0.000415 0.064708 -0.203981 120 -0.000058 0.071378 -0.204144 121 -0.000393 0.067697 -0.342122 122 -0.000391 0.066269 -0.338674 123 -0.000005 0.068620 -0.336895 124 0.000264 0.067178 -0.335528 125 0.000252 0.067072 -0.350072 126 0.000358 0.064941 -0.350017 127 -0.000057 -0.029932 -0.205601 128 0.000005 -0.030596 -0.207832 129 0.000038 -0.030798 -0.210546 130 -0.000042 -0.031085 -0.210024 131 0.000036 -0.028812 -0.197298 132 -0.000027 -0.028985 -0.196222 133 0.110641 -0.414122 -1.797901 134 -0.171451 -0.421610 -2.036936 ---------------------------------------- Tot 0.021860 -0.182809 -0.728655 ---------------------------------------- Max 4.166295 Res 0.399956 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.166295 constrained Stress-tensor-Voigt (kbar): -18.10 -17.65 -12.74 -0.04 0.13 -0.01 (Free)E + p*V (eV/cell) -118027.8202 Target enthalpy (eV/cell) -118081.2929 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 2.589 1.509 0.003 0.190 0.326 0.220 0.024 0.056 0.038 0.035 0.045 0.047 0.054 0.042 134 2.573 1.462 0.003 0.195 0.328 0.225 0.027 0.057 0.041 0.038 0.045 0.050 0.056 0.046 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.685 1.853 -0.025 1.652 1.693 1.728 -0.076 -0.083 -0.084 0.005 0.005 0.004 0.005 0.007 2 6.769 1.845 -0.029 1.675 1.901 1.648 -0.084 -0.143 -0.074 0.007 0.006 0.004 0.006 0.007 3 6.743 1.848 -0.027 1.658 1.902 1.623 -0.076 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 4 6.698 1.858 -0.028 1.705 1.710 1.677 -0.083 -0.089 -0.078 0.007 0.005 0.004 0.005 0.006 5 6.744 1.848 -0.027 1.658 1.903 1.623 -0.076 -0.139 -0.075 0.006 0.006 0.004 0.006 0.007 6 6.693 1.858 -0.027 1.704 1.704 1.677 -0.083 -0.089 -0.078 0.007 0.005 0.004 0.005 0.006 7 6.780 1.845 -0.030 1.660 1.912 1.672 -0.078 -0.149 -0.082 0.007 0.006 0.004 0.006 0.007 8 6.764 1.846 -0.029 1.655 1.908 1.650 -0.080 -0.141 -0.074 0.007 0.006 0.004 0.006 0.007 9 6.693 1.855 -0.026 1.652 1.705 1.727 -0.077 -0.085 -0.085 0.005 0.005 0.004 0.005 0.007 10 6.768 1.845 -0.029 1.675 1.901 1.648 -0.084 -0.143 -0.074 0.007 0.006 0.004 0.006 0.007 11 6.754 1.852 -0.029 1.672 1.904 1.617 -0.076 -0.139 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.677 1.853 -0.030 1.741 1.707 1.625 -0.090 -0.080 -0.075 0.007 0.005 0.005 0.005 0.005 25 6.799 1.858 -0.040 1.756 1.752 1.746 -0.102 -0.107 -0.097 0.006 0.008 0.006 0.008 0.006 26 6.808 1.858 -0.042 1.753 1.760 1.757 -0.101 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.800 1.858 -0.040 1.756 1.752 1.746 -0.102 -0.107 -0.097 0.006 0.008 0.006 0.008 0.006 28 6.808 1.858 -0.042 1.754 1.759 1.757 -0.101 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.822 1.857 -0.044 1.771 1.768 1.751 -0.107 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 30 6.800 1.858 -0.040 1.750 1.752 1.755 -0.099 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.804 1.859 -0.042 1.757 1.760 1.745 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 32 6.872 1.856 -0.050 1.809 1.741 1.801 -0.120 -0.087 -0.119 0.008 0.010 0.007 0.009 0.007 33 6.804 1.859 -0.042 1.757 1.759 1.745 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 34 6.863 1.857 -0.049 1.802 1.749 1.793 -0.117 -0.094 -0.116 0.007 0.009 0.007 0.009 0.007 35 6.804 1.859 -0.042 1.757 1.758 1.747 -0.101 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 36 6.810 1.857 -0.042 1.765 1.756 1.752 -0.104 -0.108 -0.101 0.007 0.008 0.006 0.008 0.006 49 6.819 1.855 -0.041 1.766 1.753 1.765 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.821 1.855 -0.042 1.769 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.826 1.854 -0.042 1.769 1.759 1.768 -0.105 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.041 1.769 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.826 1.854 -0.042 1.769 1.758 1.769 -0.105 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.041 1.769 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.815 1.856 -0.041 1.759 1.759 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.820 1.855 -0.042 1.763 1.760 1.763 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.815 1.855 -0.041 1.759 1.758 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.820 1.855 -0.042 1.763 1.760 1.764 -0.104 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.820 1.856 -0.042 1.762 1.762 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.828 1.855 -0.043 1.770 1.758 1.771 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.170 0.359 0.228 1.964 1.977 1.967 1.980 1.960 0.009 0.007 0.009 0.007 0.009 0.236 0.233 0.225 14 11.147 0.326 0.246 1.960 1.979 1.962 1.974 1.958 0.009 0.007 0.010 0.008 0.010 0.223 0.237 0.238 15 11.170 0.358 0.228 1.964 1.977 1.967 1.980 1.960 0.009 0.007 0.009 0.007 0.009 0.236 0.233 0.226 16 11.147 0.326 0.245 1.960 1.979 1.962 1.974 1.958 0.009 0.007 0.010 0.008 0.010 0.223 0.237 0.238 17 11.176 0.358 0.229 1.966 1.973 1.974 1.980 1.968 0.008 0.008 0.009 0.006 0.007 0.242 0.237 0.212 18 11.162 0.346 0.235 1.954 1.981 1.966 1.975 1.967 0.009 0.006 0.009 0.008 0.009 0.217 0.239 0.240 19 11.139 0.321 0.248 1.950 1.976 1.963 1.973 1.959 0.010 0.009 0.011 0.009 0.011 0.232 0.236 0.231 20 11.131 0.228 0.346 1.976 1.976 1.944 1.976 1.976 0.006 0.007 0.003 0.007 0.006 0.239 0.210 0.231 21 11.139 0.321 0.248 1.950 1.975 1.963 1.973 1.960 0.010 0.009 0.011 0.009 0.011 0.232 0.236 0.231 22 11.138 0.231 0.341 1.975 1.976 1.948 1.976 1.975 0.007 0.007 0.004 0.007 0.007 0.239 0.214 0.232 23 11.136 0.318 0.250 1.951 1.975 1.962 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.232 0.236 0.232 24 11.171 0.353 0.228 1.971 1.977 1.967 1.979 1.963 0.008 0.007 0.009 0.006 0.008 0.231 0.237 0.228 37 11.190 0.371 0.218 1.976 1.979 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.228 0.226 0.236 38 11.171 0.347 0.230 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.232 0.225 0.229 39 11.173 0.335 0.238 1.975 1.980 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.230 0.237 40 11.180 0.360 0.224 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.229 41 11.172 0.332 0.240 1.975 1.980 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.223 0.230 0.238 42 11.181 0.360 0.224 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.229 43 11.184 0.366 0.221 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.234 44 11.172 0.340 0.235 1.976 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.227 45 11.176 0.352 0.227 1.973 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.229 0.225 0.234 46 11.163 0.320 0.245 1.977 1.979 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.005 0.233 0.230 0.225 47 11.183 0.364 0.222 1.973 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.224 0.234 48 11.172 0.341 0.234 1.976 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.228 61 11.169 0.328 0.238 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.170 0.327 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.233 63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.167 0.321 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.229 0.232 65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.167 0.322 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.229 0.232 67 11.170 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.228 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 0.229 0.230 0.231 69 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.174 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 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 0.005 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 272 MB siesta: ============================== Begin CG move = 4 ============================== outcoor: Atomic coordinates (fractional): 0.47816117 0.42622962 0.37887478 2 1 O 0.48312968 0.91777212 0.37473503 2 2 O 0.98495107 0.16994383 0.37590344 2 3 O 0.98896832 0.66875081 0.37655006 2 4 O 0.65037068 0.17006842 0.37592627 2 5 O 0.64578345 0.66870485 0.37646385 2 6 O 0.81756900 0.42218877 0.37641432 2 7 O 0.81761436 0.92036991 0.37459455 2 8 O 0.15683274 0.42589125 0.37882865 2 9 O 0.15222392 0.91781937 0.37483396 2 10 O 0.31774526 0.16731407 0.37610234 2 11 O 0.31808537 0.66051665 0.38040641 2 12 O 0.65096768 0.33740004 0.36765037 3 13 Zn 0.65135737 0.83999611 0.36549718 3 14 Zn 0.98448204 0.33750181 0.36765476 3 15 Zn 0.98402198 0.83988725 0.36554693 3 16 Zn 0.31745839 0.32937883 0.36422352 3 17 Zn 0.31760856 0.83401718 0.36720526 3 18 Zn 0.48471127 0.08648441 0.36574169 3 19 Zn 0.48796612 0.58408351 0.35956558 3 20 Zn 0.15071483 0.08644475 0.36575881 3 21 Zn 0.14756206 0.58414163 0.36035168 3 22 Zn 0.81765084 0.08808962 0.36571940 3 23 Zn 0.81771037 0.58503100 0.36545119 3 24 Zn 0.65002551 0.33059871 0.32387484 2 25 O 0.65090192 0.82885567 0.32254954 2 26 O 0.98533014 0.33072059 0.32388632 2 27 O 0.98453054 0.82891031 0.32261146 2 28 O 0.31772389 0.32998136 0.32205442 2 29 O 0.31767131 0.82651158 0.32383133 2 30 O 0.48436019 0.08081715 0.32226405 2 31 O 0.48311878 0.58072726 0.32212746 2 32 O 0.15117672 0.08072198 0.32229553 2 33 O 0.15232231 0.58068069 0.32215362 2 34 O 0.81760442 0.08115709 0.32225956 2 35 O 0.81755472 0.58074816 0.32256569 2 36 O 0.81769813 0.41156470 0.30969994 3 37 Zn 0.81773517 0.91320115 0.30943243 3 38 Zn 0.14982456 0.41170713 0.30912472 3 39 Zn 0.15211043 0.91259134 0.30962942 3 40 Zn 0.48559038 0.41165002 0.30912358 3 41 Zn 0.48325174 0.91261398 0.30964561 3 42 Zn 0.65102227 0.16409991 0.30894587 3 43 Zn 0.65172645 0.66322024 0.30852101 3 44 Zn 0.31772653 0.16229537 0.30845395 3 45 Zn 0.31761939 0.66401046 0.30760781 3 46 Zn 0.98442275 0.16413489 0.30907095 3 47 Zn 0.98366124 0.66316682 0.30862796 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 0.16028979 0.59108863 0.41169463 1 133 Al 0.46984103 0.59211215 0.41063185 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 -4.0712 D Electric field for dipole correction = -0.000000 0.000000 0.001125 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118081.6683 -118081.3715 -118081.4696 0.4135 -4.7740 Dipole moment in unit cell = 0.0000 -0.0000 -55.1009 D Electric field for dipole correction = -0.000000 0.000000 0.015230 Ry/Bohr/e siesta: 2 -118562.3581 -118068.9572 -118069.0580 5.8726 -3.5300 Dipole moment in unit cell = 0.0000 -0.0000 -4.6239 D Electric field for dipole correction = -0.000000 0.000000 0.001278 Ry/Bohr/e siesta: 3 -118081.4527 -118081.3337 -118081.4666 0.3862 -4.7801 Dipole moment in unit cell = 0.0000 -0.0000 -5.0334 D Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e siesta: 4 -118081.3192 -118081.2926 -118081.3999 0.2120 -4.7891 Dipole moment in unit cell = 0.0000 -0.0000 -5.1534 D Electric field for dipole correction = -0.000000 0.000000 0.001424 Ry/Bohr/e siesta: 5 -118081.3089 -118081.2728 -118081.3839 0.0590 -4.7964 Dipole moment in unit cell = 0.0000 -0.0000 -5.0523 D Electric field for dipole correction = -0.000000 0.000000 0.001396 Ry/Bohr/e siesta: 6 -118081.3015 -118081.2764 -118081.3747 0.0777 -4.8067 Dipole moment in unit cell = 0.0000 -0.0000 -4.9803 D Electric field for dipole correction = -0.000000 0.000000 0.001377 Ry/Bohr/e siesta: 7 -118081.3022 -118081.2622 -118081.3667 0.0529 -4.8288 Dipole moment in unit cell = 0.0000 -0.0000 -5.0231 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 8 -118081.3250 -118081.2349 -118081.3347 0.1244 -4.8402 Dipole moment in unit cell = 0.0000 -0.0000 -4.9868 D Electric field for dipole correction = -0.000000 0.000000 0.001378 Ry/Bohr/e siesta: 9 -118081.3060 -118081.2192 -118081.3043 0.0688 -4.8350 Dipole moment in unit cell = 0.0000 -0.0000 -5.0148 D Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e siesta: 10 -118081.3016 -118081.2085 -118081.3048 0.0482 -4.8273 Dipole moment in unit cell = 0.0000 -0.0000 -4.9858 D Electric field for dipole correction = -0.000000 0.000000 0.001378 Ry/Bohr/e siesta: 11 -118081.3101 -118081.1727 -118081.2713 0.0875 -4.8317 Dipole moment in unit cell = 0.0000 -0.0000 -4.9081 D Electric field for dipole correction = -0.000000 0.000000 0.001357 Ry/Bohr/e siesta: 12 -118081.2948 -118081.1351 -118081.2264 0.0255 -4.8227 Dipole moment in unit cell = 0.0000 -0.0000 -4.9163 D Electric field for dipole correction = -0.000000 0.000000 0.001359 Ry/Bohr/e siesta: 13 -118081.2947 -118081.1351 -118081.2401 0.0155 -4.8230 Dipole moment in unit cell = 0.0000 -0.0000 -5.0401 D Electric field for dipole correction = -0.000000 0.000000 0.001393 Ry/Bohr/e siesta: 14 -118081.2944 -118081.1295 -118081.2337 0.0073 -4.8022 Dipole moment in unit cell = 0.0000 -0.0000 -5.0377 D Electric field for dipole correction = -0.000000 0.000000 0.001392 Ry/Bohr/e siesta: 15 -118081.2948 -118081.1295 -118081.2309 0.0139 -4.8037 Dipole moment in unit cell = 0.0000 -0.0000 -4.9850 D Electric field for dipole correction = -0.000000 0.000000 0.001378 Ry/Bohr/e siesta: 16 -118081.2937 -118081.1269 -118081.2278 0.0077 -4.8108 Dipole moment in unit cell = 0.0000 -0.0000 -4.9695 D Electric field for dipole correction = -0.000000 0.000000 0.001374 Ry/Bohr/e siesta: 17 -118081.2929 -118081.1219 -118081.2243 0.0062 -4.8135 Dipole moment in unit cell = 0.0000 -0.0000 -5.0100 D Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e siesta: 18 -118081.2940 -118081.1239 -118081.2267 0.0101 -4.8077 Dipole moment in unit cell = 0.0000 -0.0000 -4.9997 D Electric field for dipole correction = -0.000000 0.000000 0.001382 Ry/Bohr/e siesta: 19 -118081.2920 -118081.1422 -118081.2434 0.0046 -4.8101 Dipole moment in unit cell = 0.0000 -0.0000 -4.9919 D Electric field for dipole correction = -0.000000 0.000000 0.001380 Ry/Bohr/e siesta: 20 -118081.2929 -118081.1498 -118081.2526 0.0063 -4.8131 Dipole moment in unit cell = 0.0000 -0.0000 -5.0069 D Electric field for dipole correction = -0.000000 0.000000 0.001384 Ry/Bohr/e siesta: 21 -118081.2921 -118081.1770 -118081.2789 0.0034 -4.8127 Dipole moment in unit cell = 0.0000 -0.0000 -5.0138 D Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e siesta: 22 -118081.2919 -118081.1994 -118081.3019 0.0019 -4.8128 Dipole moment in unit cell = 0.0000 -0.0000 -5.0309 D Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e siesta: 23 -118081.2920 -118081.2199 -118081.3226 0.0021 -4.8106 Dipole moment in unit cell = 0.0000 -0.0000 -5.0273 D Electric field for dipole correction = -0.000000 0.000000 0.001390 Ry/Bohr/e siesta: 24 -118081.2919 -118081.2211 -118081.3233 0.0012 -4.8111 Dipole moment in unit cell = 0.0000 -0.0000 -5.0275 D Electric field for dipole correction = -0.000000 0.000000 0.001390 Ry/Bohr/e siesta: 25 -118081.2920 -118081.2397 -118081.3421 0.0008 -4.8110 Dipole moment in unit cell = 0.0000 -0.0000 -5.0258 D Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e siesta: 26 -118081.2920 -118081.2402 -118081.3426 0.0008 -4.8112 Dipole moment in unit cell = 0.0000 -0.0000 -5.0204 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 27 -118081.2920 -118081.2535 -118081.3559 0.0005 -4.8112 Dipole moment in unit cell = 0.0000 -0.0000 -5.0208 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 28 -118081.2921 -118081.2552 -118081.3576 0.0005 -4.8111 Dipole moment in unit cell = 0.0000 -0.0000 -5.0208 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 29 -118081.2920 -118081.2570 -118081.3594 0.0005 -4.8111 Dipole moment in unit cell = 0.0000 -0.0000 -5.0210 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 30 -118081.2920 -118081.2591 -118081.3615 0.0005 -4.8111 Dipole moment in unit cell = 0.0000 -0.0000 -5.0213 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 31 -118081.2920 -118081.2604 -118081.3628 0.0005 -4.8111 Dipole moment in unit cell = 0.0000 -0.0000 -5.0205 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 32 -118081.2920 -118081.2589 -118081.3613 0.0005 -4.8111 Dipole moment in unit cell = 0.0000 -0.0000 -5.0221 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 33 -118081.2920 -118081.2616 -118081.3640 0.0005 -4.8109 Dipole moment in unit cell = 0.0000 -0.0000 -5.0222 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 34 -118081.2920 -118081.2623 -118081.3647 0.0005 -4.8109 Dipole moment in unit cell = 0.0000 -0.0000 -5.0217 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 35 -118081.2920 -118081.2602 -118081.3625 0.0005 -4.8110 Dipole moment in unit cell = 0.0000 -0.0000 -5.0221 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 36 -118081.2920 -118081.2645 -118081.3669 0.0006 -4.8109 Dipole moment in unit cell = 0.0000 -0.0000 -5.0217 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 37 -118081.2920 -118081.2639 -118081.3663 0.0006 -4.8110 Dipole moment in unit cell = 0.0000 -0.0000 -5.0214 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 38 -118081.2920 -118081.2656 -118081.3680 0.0006 -4.8110 Dipole moment in unit cell = 0.0000 -0.0000 -5.0218 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 39 -118081.2920 -118081.2659 -118081.3683 0.0006 -4.8109 Dipole moment in unit cell = 0.0000 -0.0000 -5.0213 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 40 -118081.2920 -118081.2657 -118081.3681 0.0006 -4.8110 Dipole moment in unit cell = 0.0000 -0.0000 -5.0212 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 41 -118081.2921 -118081.2648 -118081.3672 0.0006 -4.8110 Dipole moment in unit cell = 0.0000 -0.0000 -5.0213 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 42 -118081.2920 -118081.2664 -118081.3687 0.0006 -4.8110 Dipole moment in unit cell = 0.0000 -0.0000 -5.0226 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 43 -118081.2920 -118081.2694 -118081.3718 0.0006 -4.8109 Dipole moment in unit cell = 0.0000 -0.0000 -5.0233 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 44 -118081.2920 -118081.2725 -118081.3749 0.0006 -4.8108 Dipole moment in unit cell = 0.0000 -0.0000 -5.0261 D Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e siesta: 45 -118081.2920 -118081.2775 -118081.3799 0.0005 -4.8104 Dipole moment in unit cell = 0.0000 -0.0000 -5.0279 D Electric field for dipole correction = -0.000000 0.000000 0.001390 Ry/Bohr/e siesta: 46 -118081.2920 -118081.2765 -118081.3789 0.0004 -4.8101 Dipole moment in unit cell = 0.0000 -0.0000 -5.0284 D Electric field for dipole correction = -0.000000 0.000000 0.001390 Ry/Bohr/e siesta: E_KS(eV) = -118081.2773 siesta: Atomic forces (eV/Ang): 1 0.078378 1.104631 0.807618 2 0.097868 0.144525 0.224639 3 0.025204 -0.025251 0.048983 4 0.927591 -0.329578 1.146304 5 -0.023925 -0.053078 0.052615 6 -1.006274 -0.370931 1.131425 7 0.015476 -0.208533 0.259005 8 0.011875 0.066832 0.141316 9 -0.105515 0.960334 0.815906 10 -0.105007 0.130124 0.225457 11 -0.003412 0.030684 0.065116 12 0.146250 -0.516113 1.431917 13 -0.075444 0.104040 0.049869 14 -0.055814 -0.340725 0.001403 15 0.047589 0.061520 0.040467 16 0.056719 -0.313400 -0.009335 17 0.022081 0.314897 0.522016 18 0.008966 0.172043 -0.135962 19 0.002384 -0.057860 0.008995 20 0.052453 -0.116260 0.908605 21 0.002210 -0.058581 0.007467 22 0.058652 -0.096569 0.165794 23 -0.003489 -0.010981 0.001346 24 -0.026530 0.344535 0.123882 25 -0.057646 0.116757 0.024054 26 -0.024616 -0.137695 0.052987 27 0.052530 0.105636 0.025001 28 0.016867 -0.125895 0.056092 29 0.003847 0.173119 0.208194 30 0.005768 -0.156939 -0.013692 31 -0.008313 -0.007769 -0.005567 32 -0.132513 -0.036765 -2.505719 33 0.010520 -0.004566 -0.004275 34 0.123068 -0.013964 -1.763619 35 0.000926 -0.007295 -0.011953 36 -0.009365 0.072582 0.136912 37 0.003269 -0.012504 -0.052123 38 0.004558 0.016328 -0.026560 39 -0.010357 -0.158726 -0.186223 40 -0.013357 0.020431 -0.034466 41 0.001799 -0.194632 -0.216715 42 0.015024 0.024696 -0.038190 43 -0.003349 -0.026694 -0.017686 44 0.166590 0.133748 -0.311773 45 -0.004349 -0.013363 -0.028292 46 -0.033963 0.219417 -0.322669 47 0.001267 -0.027576 -0.022937 48 -0.120867 0.113861 -0.260169 49 -0.003820 0.012619 0.396157 50 -0.001729 -0.043566 0.196071 51 0.000605 0.071960 0.216121 52 0.049650 -0.064080 0.309504 53 0.003222 0.074405 0.222109 54 -0.047010 -0.071634 0.308926 55 -0.012480 0.052501 0.449106 56 -0.049574 -0.054805 0.460517 57 0.005989 0.046254 0.388265 58 0.040681 -0.063316 0.389875 59 -0.000089 0.026404 0.310845 60 0.005432 -0.034706 0.246200 61 -0.009876 0.036520 0.110632 62 -0.003620 -0.002031 0.035093 63 0.023631 0.036995 0.086316 64 0.070217 -0.011241 -0.048414 65 -0.005041 0.033600 0.092604 66 -0.059698 -0.015211 -0.031473 67 -0.006354 -0.091310 -0.072287 68 -0.001368 0.087385 -0.117255 69 -0.020290 -0.090590 -0.076859 70 -0.013789 0.022618 -0.047091 71 0.030239 -0.087999 -0.087348 72 0.017907 0.031821 -0.053105 73 0.001001 -0.000248 -0.057362 74 -0.001441 0.012786 -0.023128 75 -0.000432 -0.001553 -0.048122 76 -0.006661 0.015388 -0.002537 77 0.003924 -0.002110 -0.053128 78 0.012918 0.013797 -0.013335 79 0.001144 0.014849 0.011490 80 0.000628 -0.020992 0.022654 81 0.003799 0.014535 -0.003359 82 0.003710 -0.010642 0.007658 83 -0.002274 0.014572 0.003551 84 -0.002788 -0.013503 0.015577 85 -0.001940 0.031258 0.102372 86 -0.003029 0.037837 0.086382 87 -0.002356 0.034993 0.105489 88 -0.004183 0.035706 0.074498 89 0.002185 0.029279 0.108963 90 0.004237 0.037209 0.091360 91 -0.002742 -0.025251 -0.100565 92 -0.005151 -0.006872 -0.106315 93 0.000924 -0.024456 -0.102765 94 0.001385 -0.008703 -0.103430 95 0.000894 -0.028124 -0.109508 96 0.003233 -0.001916 -0.103443 97 0.000284 0.023656 0.152884 98 0.001127 0.020858 0.159730 99 0.000487 0.023875 0.152108 100 0.001282 0.020937 0.158238 101 -0.000261 0.022762 0.151955 102 -0.000773 0.020360 0.158880 103 0.002021 -0.015228 0.014562 104 0.002079 -0.020592 0.014209 105 -0.001842 -0.014476 0.014430 106 -0.001805 -0.019876 0.013548 107 0.000176 -0.013441 0.015455 108 0.000906 -0.019131 0.016994 109 0.000664 -0.169859 -0.167838 110 0.000756 -0.169620 -0.171849 111 -0.000752 -0.168919 -0.168088 112 -0.000816 -0.169031 -0.171318 113 -0.000979 -0.168385 -0.168580 114 -0.000859 -0.170079 -0.171058 115 -0.001115 0.067584 -0.202843 116 -0.001791 0.071301 -0.203755 117 0.000373 0.067230 -0.201707 118 -0.000033 0.069534 -0.204760 119 0.000438 0.065065 -0.204155 120 -0.000039 0.070829 -0.204256 121 -0.000362 0.067586 -0.341499 122 -0.000356 0.066446 -0.338248 123 0.000023 0.068534 -0.336225 124 0.000273 0.067359 -0.335077 125 0.000241 0.066946 -0.349427 126 0.000314 0.065092 -0.349602 127 -0.000058 -0.030021 -0.205875 128 0.000009 -0.030634 -0.208128 129 0.000038 -0.030876 -0.210817 130 -0.000041 -0.031110 -0.210320 131 0.000036 -0.028901 -0.197571 132 -0.000033 -0.029021 -0.196517 133 0.063583 -0.443358 -1.303880 134 -0.140127 -0.444670 -1.441413 ---------------------------------------- Tot 0.078513 -0.182346 -1.038848 ---------------------------------------- Max 2.505719 Res 0.274609 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.505719 constrained Stress-tensor-Voigt (kbar): -18.50 -18.05 -11.96 -0.04 0.12 0.01 (Free)E + p*V (eV/cell) -118027.8835 Target enthalpy (eV/cell) -118081.3796 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 2.601 1.531 0.003 0.188 0.319 0.218 0.023 0.061 0.038 0.034 0.045 0.046 0.054 0.042 134 2.587 1.481 0.003 0.194 0.320 0.223 0.027 0.065 0.041 0.038 0.045 0.049 0.057 0.045 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.690 1.854 -0.026 1.645 1.708 1.728 -0.076 -0.085 -0.084 0.005 0.005 0.004 0.005 0.007 2 6.767 1.845 -0.028 1.674 1.900 1.649 -0.084 -0.143 -0.075 0.007 0.006 0.004 0.006 0.007 3 6.743 1.848 -0.027 1.658 1.901 1.623 -0.076 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 4 6.707 1.857 -0.030 1.705 1.729 1.672 -0.084 -0.092 -0.078 0.007 0.005 0.004 0.005 0.006 5 6.743 1.848 -0.027 1.657 1.902 1.623 -0.076 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.704 1.857 -0.029 1.706 1.724 1.671 -0.084 -0.092 -0.078 0.007 0.005 0.004 0.005 0.006 7 6.778 1.845 -0.030 1.660 1.909 1.672 -0.078 -0.148 -0.082 0.007 0.006 0.004 0.006 0.007 8 6.762 1.846 -0.029 1.654 1.906 1.650 -0.080 -0.140 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.697 1.855 -0.027 1.646 1.718 1.726 -0.076 -0.087 -0.085 0.005 0.005 0.004 0.005 0.007 10 6.767 1.845 -0.028 1.674 1.900 1.649 -0.084 -0.143 -0.075 0.007 0.006 0.004 0.006 0.007 11 6.753 1.852 -0.029 1.674 1.902 1.617 -0.077 -0.139 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.691 1.855 -0.034 1.744 1.718 1.634 -0.093 -0.082 -0.080 0.007 0.005 0.006 0.005 0.006 25 6.798 1.858 -0.040 1.755 1.750 1.747 -0.101 -0.107 -0.097 0.006 0.008 0.006 0.008 0.006 26 6.807 1.858 -0.042 1.754 1.759 1.756 -0.101 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.798 1.858 -0.040 1.755 1.751 1.747 -0.101 -0.107 -0.097 0.006 0.008 0.006 0.008 0.006 28 6.807 1.858 -0.042 1.754 1.758 1.756 -0.101 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.822 1.857 -0.044 1.771 1.768 1.752 -0.106 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 30 6.799 1.857 -0.040 1.750 1.752 1.753 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 31 6.802 1.859 -0.041 1.757 1.758 1.744 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 32 6.862 1.857 -0.049 1.800 1.751 1.793 -0.117 -0.096 -0.116 0.007 0.009 0.007 0.009 0.007 33 6.802 1.859 -0.041 1.757 1.758 1.745 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 34 6.854 1.857 -0.048 1.794 1.754 1.787 -0.115 -0.099 -0.113 0.007 0.009 0.006 0.008 0.007 35 6.803 1.859 -0.042 1.757 1.757 1.747 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 36 6.809 1.857 -0.041 1.762 1.756 1.753 -0.103 -0.108 -0.100 0.007 0.008 0.006 0.008 0.006 49 6.818 1.855 -0.041 1.765 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.821 1.855 -0.042 1.769 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.826 1.854 -0.042 1.768 1.759 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 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.826 1.854 -0.042 1.769 1.759 1.768 -0.105 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.041 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.814 1.856 -0.041 1.758 1.759 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.820 1.855 -0.042 1.762 1.761 1.763 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.814 1.856 -0.041 1.759 1.758 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.820 1.855 -0.042 1.762 1.761 1.763 -0.104 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.820 1.856 -0.042 1.762 1.762 1.761 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.828 1.855 -0.043 1.769 1.759 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.765 1.748 1.768 -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 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.166 0.356 0.229 1.963 1.977 1.966 1.980 1.959 0.009 0.007 0.009 0.007 0.009 0.235 0.233 0.225 14 11.146 0.324 0.247 1.960 1.979 1.962 1.974 1.958 0.009 0.007 0.010 0.008 0.010 0.223 0.237 0.238 15 11.166 0.355 0.230 1.963 1.977 1.966 1.980 1.959 0.009 0.007 0.009 0.007 0.009 0.235 0.234 0.226 16 11.146 0.324 0.246 1.960 1.979 1.962 1.974 1.958 0.009 0.007 0.010 0.008 0.010 0.223 0.237 0.238 17 11.171 0.351 0.232 1.965 1.973 1.973 1.980 1.968 0.008 0.008 0.009 0.006 0.007 0.242 0.237 0.213 18 11.162 0.346 0.235 1.955 1.980 1.966 1.976 1.967 0.009 0.006 0.009 0.008 0.009 0.216 0.239 0.241 19 11.137 0.320 0.249 1.949 1.975 1.962 1.973 1.959 0.010 0.009 0.011 0.009 0.011 0.232 0.236 0.231 20 11.136 0.223 0.347 1.975 1.976 1.945 1.976 1.975 0.007 0.007 0.004 0.007 0.007 0.240 0.215 0.231 21 11.137 0.320 0.249 1.949 1.975 1.962 1.973 1.959 0.010 0.009 0.011 0.009 0.011 0.232 0.236 0.231 22 11.143 0.227 0.343 1.974 1.976 1.948 1.976 1.974 0.007 0.007 0.004 0.007 0.007 0.240 0.220 0.232 23 11.134 0.318 0.251 1.951 1.975 1.962 1.973 1.956 0.011 0.009 0.011 0.009 0.011 0.232 0.236 0.231 24 11.165 0.346 0.231 1.970 1.977 1.966 1.979 1.963 0.008 0.007 0.009 0.006 0.008 0.230 0.237 0.227 37 11.188 0.369 0.219 1.976 1.979 1.973 1.978 1.973 0.006 0.005 0.007 0.005 0.006 0.229 0.226 0.236 38 11.170 0.347 0.230 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.232 0.225 0.229 39 11.172 0.335 0.237 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.225 0.229 0.236 40 11.179 0.359 0.224 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.230 41 11.171 0.333 0.239 1.975 1.980 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.229 0.237 42 11.180 0.359 0.224 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.230 43 11.184 0.365 0.221 1.973 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.234 44 11.172 0.342 0.234 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.228 45 11.175 0.352 0.228 1.973 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.229 0.225 0.234 46 11.165 0.324 0.243 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.233 0.229 0.226 47 11.183 0.364 0.222 1.973 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.234 48 11.172 0.342 0.233 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.229 61 11.169 0.328 0.239 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.169 0.327 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.167 0.321 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.229 0.232 65 11.169 0.328 0.239 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.167 0.322 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.229 0.232 67 11.170 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.228 68 11.174 0.342 0.231 1.975 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.174 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 1. Mean atomic displacement = 0.0434 * Maximum dynamic memory allocated = 279 MB siesta: ============================== Begin CG move = 5 ============================== outcoor: Atomic coordinates (fractional): 0.47864736 0.43240363 0.37990220 2 1 O 0.48345944 0.91791432 0.37500218 2 2 O 0.98504321 0.16985445 0.37596454 2 3 O 0.99475155 0.66693234 0.37805445 2 4 O 0.65026824 0.16990650 0.37599176 2 5 O 0.63959287 0.66671298 0.37796327 2 6 O 0.81763152 0.42161778 0.37672337 2 7 O 0.81766811 0.92038814 0.37474832 2 8 O 0.15621108 0.43142843 0.37984827 2 9 O 0.15187765 0.91791218 0.37509954 2 10 O 0.31774658 0.16764175 0.37617504 2 11 O 0.31896115 0.65806713 0.38224007 2 12 O 0.65105722 0.33754798 0.36763589 3 13 Zn 0.65117767 0.83989141 0.36539762 3 14 Zn 0.98437782 0.33757468 0.36763776 3 15 Zn 0.98420264 0.83980456 0.36544045 3 16 Zn 0.31746509 0.33050514 0.36479526 3 17 Zn 0.31764866 0.83641728 0.36688496 3 18 Zn 0.48469925 0.08621720 0.36572537 3 19 Zn 0.48897511 0.58226327 0.35873160 3 20 Zn 0.15073032 0.08618032 0.36574274 3 21 Zn 0.14721364 0.58238146 0.35914366 3 22 Zn 0.81765022 0.08800547 0.36570732 3 23 Zn 0.81767542 0.58525160 0.36540656 3 24 Zn 0.64968528 0.33114989 0.32390239 2 25 O 0.65079165 0.82813035 0.32262976 2 26 O 0.98563202 0.33121855 0.32391095 2 27 O 0.98460422 0.82822927 0.32269280 2 28 O 0.31775531 0.33077912 0.32228360 2 29 O 0.31769471 0.82568288 0.32386581 2 30 O 0.48426955 0.08078874 0.32225610 2 31 O 0.48244551 0.58076380 0.32005668 2 32 O 0.15124656 0.08069567 0.32228937 2 33 O 0.15298957 0.58079359 0.32073282 2 34 O 0.81761193 0.08110780 0.32224317 2 35 O 0.81751437 0.58124867 0.32276618 2 36 O 0.81772547 0.41141242 0.30964070 3 37 Zn 0.81775264 0.91334787 0.30940198 3 38 Zn 0.14973387 0.41093574 0.30893236 3 39 Zn 0.15201868 0.91276949 0.30959005 3 40 Zn 0.48562841 0.41070240 0.30889651 3 41 Zn 0.48335015 0.91280427 0.30960078 3 42 Zn 0.65102888 0.16397156 0.30892698 3 43 Zn 0.65256722 0.66378837 0.30817700 3 44 Zn 0.31773900 0.16219417 0.30842180 3 45 Zn 0.31746250 0.66494818 0.30724566 3 46 Zn 0.98441809 0.16401808 0.30904526 3 47 Zn 0.98299886 0.66368887 0.30833077 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 0.16046371 0.58861998 0.41085523 1 133 Al 0.46903700 0.58969198 0.40990397 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 -8.1998 D Electric field for dipole correction = -0.000000 0.000000 0.002266 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118084.1192 -118081.9342 -118082.0365 0.7514 -4.7047 Dipole moment in unit cell = -0.0000 0.0000 36.7329 D Electric field for dipole correction = 0.000000 -0.000000 -0.010153 Ry/Bohr/e siesta: 2 -118382.0908 -118063.6750 -118063.6953 4.9907 -0.2933 Dipole moment in unit cell = 0.0000 -0.0000 -7.4626 D Electric field for dipole correction = -0.000000 0.000000 0.002063 Ry/Bohr/e siesta: 3 -118083.3898 -118081.9186 -118082.0915 0.5371 -4.7736 Dipole moment in unit cell = 0.0000 -0.0000 -6.5747 D Electric field for dipole correction = -0.000000 0.000000 0.001817 Ry/Bohr/e siesta: 4 -118082.9354 -118081.8871 -118081.9342 0.3768 -4.7850 Dipole moment in unit cell = 0.0000 -0.0000 -6.0598 D Electric field for dipole correction = -0.000000 0.000000 0.001675 Ry/Bohr/e siesta: 5 -118082.7729 -118081.8674 -118081.9308 0.3373 -4.7658 Dipole moment in unit cell = 0.0000 -0.0000 -4.7740 D Electric field for dipole correction = -0.000000 0.000000 0.001320 Ry/Bohr/e siesta: 6 -118082.5136 -118081.7905 -118081.8571 0.0994 -4.7110 Dipole moment in unit cell = 0.0000 -0.0000 -5.5452 D Electric field for dipole correction = -0.000000 0.000000 0.001533 Ry/Bohr/e siesta: 7 -118082.6374 -118081.8437 -118081.9539 0.2892 -4.7463 Dipole moment in unit cell = 0.0000 -0.0000 -5.3657 D Electric field for dipole correction = -0.000000 0.000000 0.001483 Ry/Bohr/e siesta: 8 -118082.5773 -118081.8400 -118081.9070 0.2547 -4.7479 Dipole moment in unit cell = 0.0000 -0.0000 -4.8721 D Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e siesta: 9 -118082.4802 -118081.8134 -118081.8766 0.1340 -4.7327 Dipole moment in unit cell = 0.0000 -0.0000 -4.9039 D Electric field for dipole correction = -0.000000 0.000000 0.001355 Ry/Bohr/e siesta: 10 -118082.4834 -118081.8163 -118081.8905 0.1467 -4.7342 Dipole moment in unit cell = 0.0000 -0.0000 -4.8658 D Electric field for dipole correction = -0.000000 0.000000 0.001345 Ry/Bohr/e siesta: 11 -118082.4679 -118081.8259 -118081.8976 0.1263 -4.7398 Dipole moment in unit cell = 0.0000 -0.0000 -4.5937 D Electric field for dipole correction = -0.000000 0.000000 0.001270 Ry/Bohr/e siesta: 12 -118082.4217 -118081.8229 -118081.8948 0.0873 -4.7507 Dipole moment in unit cell = 0.0000 -0.0000 -4.5997 D Electric field for dipole correction = -0.000000 0.000000 0.001271 Ry/Bohr/e siesta: 13 -118082.4186 -118081.8346 -118081.9403 0.0578 -4.7559 Dipole moment in unit cell = 0.0000 -0.0000 -4.6798 D Electric field for dipole correction = -0.000000 0.000000 0.001294 Ry/Bohr/e siesta: 14 -118082.4410 -118081.8929 -118081.9958 0.1120 -4.7838 Dipole moment in unit cell = 0.0000 -0.0000 -4.6926 D Electric field for dipole correction = -0.000000 0.000000 0.001297 Ry/Bohr/e siesta: 15 -118082.4453 -118081.9288 -118082.0081 0.1152 -4.7922 Dipole moment in unit cell = 0.0000 -0.0000 -4.9152 D Electric field for dipole correction = -0.000000 0.000000 0.001359 Ry/Bohr/e siesta: 16 -118082.4415 -118082.0006 -118082.0774 0.0899 -4.7661 Dipole moment in unit cell = 0.0000 -0.0000 -4.9018 D Electric field for dipole correction = -0.000000 0.000000 0.001355 Ry/Bohr/e siesta: 17 -118082.4385 -118082.0083 -118082.0837 0.0795 -4.7670 Dipole moment in unit cell = 0.0000 -0.0000 -4.8291 D Electric field for dipole correction = -0.000000 0.000000 0.001335 Ry/Bohr/e siesta: 18 -118082.4238 -118082.0177 -118082.0969 0.0322 -4.7661 Dipole moment in unit cell = 0.0000 -0.0000 -4.8627 D Electric field for dipole correction = -0.000000 0.000000 0.001344 Ry/Bohr/e siesta: 19 -118082.4246 -118082.0640 -118082.1547 0.0567 -4.7712 Dipole moment in unit cell = 0.0000 -0.0000 -4.8587 D Electric field for dipole correction = -0.000000 0.000000 0.001343 Ry/Bohr/e siesta: 20 -118082.4211 -118082.0803 -118082.1645 0.0365 -4.7690 Dipole moment in unit cell = 0.0000 -0.0000 -4.8557 D Electric field for dipole correction = -0.000000 0.000000 0.001342 Ry/Bohr/e siesta: 21 -118082.4207 -118082.1235 -118082.2118 0.0484 -4.7701 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: 22 -118082.4185 -118082.1442 -118082.2315 0.0323 -4.7747 Dipole moment in unit cell = 0.0000 -0.0000 -4.7853 D Electric field for dipole correction = -0.000000 0.000000 0.001323 Ry/Bohr/e siesta: 23 -118082.4147 -118082.1559 -118082.2447 0.0147 -4.7715 Dipole moment in unit cell = 0.0000 -0.0000 -4.8131 D Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e siesta: 24 -118082.4179 -118082.2195 -118082.3118 0.0282 -4.7676 Dipole moment in unit cell = 0.0000 -0.0000 -4.7137 D Electric field for dipole correction = -0.000000 0.000000 0.001303 Ry/Bohr/e siesta: 25 -118082.4141 -118082.2704 -118082.3588 0.0124 -4.7716 Dipole moment in unit cell = 0.0000 -0.0000 -4.7164 D Electric field for dipole correction = -0.000000 0.000000 0.001304 Ry/Bohr/e siesta: 26 -118082.4145 -118082.2723 -118082.3646 0.0100 -4.7716 Dipole moment in unit cell = 0.0000 -0.0000 -4.7057 D Electric field for dipole correction = -0.000000 0.000000 0.001301 Ry/Bohr/e siesta: 27 -118082.4145 -118082.3075 -118082.3993 0.0105 -4.7711 Dipole moment in unit cell = 0.0000 -0.0000 -4.7376 D Electric field for dipole correction = -0.000000 0.000000 0.001309 Ry/Bohr/e siesta: 28 -118082.4166 -118082.3199 -118082.4114 0.0075 -4.7687 Dipole moment in unit cell = 0.0000 -0.0000 -4.7350 D Electric field for dipole correction = -0.000000 0.000000 0.001309 Ry/Bohr/e siesta: 29 -118082.4164 -118082.3336 -118082.4227 0.0065 -4.7680 Dipole moment in unit cell = 0.0000 -0.0000 -4.7333 D Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e siesta: 30 -118082.4157 -118082.3414 -118082.4307 0.0033 -4.7674 Dipole moment in unit cell = 0.0000 -0.0000 -4.7328 D Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e siesta: 31 -118082.4156 -118082.3490 -118082.4390 0.0030 -4.7681 Dipole moment in unit cell = 0.0000 -0.0000 -4.7430 D Electric field for dipole correction = -0.000000 0.000000 0.001311 Ry/Bohr/e siesta: 32 -118082.4164 -118082.3678 -118082.4578 0.0051 -4.7690 Dipole moment in unit cell = 0.0000 -0.0000 -4.7398 D Electric field for dipole correction = -0.000000 0.000000 0.001310 Ry/Bohr/e siesta: 33 -118082.4159 -118082.3765 -118082.4657 0.0023 -4.7693 Dipole moment in unit cell = 0.0000 -0.0000 -4.7177 D Electric field for dipole correction = -0.000000 0.000000 0.001304 Ry/Bohr/e siesta: 34 -118082.4154 -118082.3980 -118082.4875 0.0018 -4.7719 Dipole moment in unit cell = 0.0000 -0.0000 -4.7247 D Electric field for dipole correction = -0.000000 0.000000 0.001306 Ry/Bohr/e siesta: 35 -118082.4158 -118082.3990 -118082.4893 0.0011 -4.7714 Dipole moment in unit cell = 0.0000 -0.0000 -4.7233 D Electric field for dipole correction = -0.000000 0.000000 0.001306 Ry/Bohr/e siesta: 36 -118082.4155 -118082.3977 -118082.4874 0.0009 -4.7717 Dipole moment in unit cell = 0.0000 -0.0000 -4.7305 D Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e siesta: 37 -118082.4158 -118082.3967 -118082.4866 0.0016 -4.7711 Dipole moment in unit cell = 0.0000 -0.0000 -4.7289 D Electric field for dipole correction = -0.000000 0.000000 0.001307 Ry/Bohr/e siesta: 38 -118082.4157 -118082.3966 -118082.4864 0.0015 -4.7714 Dipole moment in unit cell = 0.0000 -0.0000 -4.7299 D Electric field for dipole correction = -0.000000 0.000000 0.001307 Ry/Bohr/e siesta: 39 -118082.4158 -118082.3968 -118082.4867 0.0016 -4.7714 Dipole moment in unit cell = 0.0000 -0.0000 -4.7307 D Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e siesta: 40 -118082.4157 -118082.3987 -118082.4885 0.0015 -4.7714 Dipole moment in unit cell = 0.0000 -0.0000 -4.7319 D Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e siesta: 41 -118082.4157 -118082.4067 -118082.4965 0.0010 -4.7712 Dipole moment in unit cell = 0.0000 -0.0000 -4.7320 D Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e siesta: 42 -118082.4158 -118082.4084 -118082.4982 0.0009 -4.7711 Dipole moment in unit cell = 0.0000 -0.0000 -4.7308 D Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e siesta: 43 -118082.4158 -118082.4108 -118082.5006 0.0005 -4.7706 Dipole moment in unit cell = 0.0000 -0.0000 -4.7306 D Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e siesta: E_KS(eV) = -118082.4151 siesta: Atomic forces (eV/Ang): 1 -0.002952 0.691063 1.044115 2 0.100007 0.103032 0.238914 3 0.070668 0.063196 0.028878 4 0.825236 -0.428859 1.131788 5 -0.070266 0.065115 0.030766 6 -0.758165 -0.389562 1.127019 7 0.002495 0.078160 0.186661 8 -0.002282 -0.094499 0.105370 9 -0.029214 0.701977 1.037158 10 -0.087830 0.087442 0.243331 11 -0.000808 0.175056 0.047149 12 0.039670 -0.400430 1.252480 13 -0.074156 0.040350 0.120381 14 -0.029940 -0.424834 0.160926 15 0.055842 0.027133 0.108338 16 0.031548 -0.399867 0.157462 17 0.016189 0.214634 0.669237 18 0.005825 -0.025273 0.030085 19 -0.007391 -0.011164 0.032747 20 0.003960 -0.028547 -0.270799 21 0.006923 -0.013495 0.033286 22 0.054623 -0.018884 0.066206 23 0.000857 0.008664 0.025112 24 -0.015681 0.342086 0.427612 25 -0.019683 0.072347 0.080895 26 -0.005793 -0.065261 0.084247 27 0.028795 0.076918 0.074347 28 0.010244 -0.071684 0.080625 29 -0.014553 0.107224 0.381653 30 -0.002928 -0.033124 0.023398 31 -0.001008 -0.013913 -0.010546 32 0.058644 -0.033285 -0.771008 33 0.006400 -0.011159 -0.010854 34 -0.046150 -0.041538 -1.096197 35 0.000588 -0.000462 -0.013494 36 0.011126 0.059470 0.215160 37 -0.006595 0.045017 -0.016522 38 -0.006634 -0.019003 0.015315 39 0.053285 -0.151067 -0.243485 40 -0.014447 -0.015603 -0.016630 41 -0.040420 -0.172399 -0.270022 42 0.020086 -0.022999 -0.016654 43 -0.007968 -0.005577 -0.001069 44 0.149139 0.084953 -0.441882 45 -0.008758 0.071200 0.038555 46 -0.034117 0.343496 -0.338844 47 0.006673 -0.011096 -0.003683 48 -0.130615 0.062063 -0.350477 49 -0.000583 0.028357 0.420451 50 -0.000473 -0.057825 0.212380 51 -0.002663 0.044986 0.137498 52 0.047384 -0.074271 0.325179 53 0.003228 0.025266 0.096579 54 -0.046019 -0.079910 0.322965 55 -0.011802 0.056330 0.458636 56 -0.005267 -0.032406 0.347573 57 0.006494 0.052143 0.395156 58 0.013516 -0.052601 0.317394 59 -0.001303 0.035134 0.328663 60 -0.012028 0.013200 0.031576 61 -0.010501 0.042615 0.100736 62 -0.010079 -0.006015 -0.009036 63 0.027360 0.043328 0.073778 64 0.055045 -0.021499 -0.027026 65 -0.008128 0.039509 0.080320 66 -0.038013 -0.019987 -0.033668 67 0.001972 -0.082782 -0.097093 68 -0.001209 0.073439 -0.144673 69 -0.011888 -0.096710 -0.097856 70 -0.014349 0.032271 -0.074295 71 0.013503 -0.090124 -0.106615 72 0.018410 0.034478 -0.079868 73 0.001312 -0.002031 -0.053015 74 -0.000009 0.012629 -0.014783 75 -0.000966 -0.002969 -0.041671 76 -0.004015 0.016549 0.001829 77 0.004143 -0.003534 -0.046499 78 0.008922 0.013937 -0.006904 79 -0.000593 0.014375 0.011257 80 0.000474 -0.017280 0.024758 81 0.001747 0.015930 0.001412 82 0.003765 -0.011677 0.016064 83 0.001508 0.015454 0.005692 84 -0.002670 -0.013160 0.021933 85 -0.002351 0.031675 0.100798 86 -0.002208 0.037276 0.081477 87 -0.002097 0.036795 0.103087 88 -0.003425 0.036036 0.074557 89 0.002342 0.030415 0.107686 90 0.002643 0.036868 0.088141 91 -0.001350 -0.026683 -0.101747 92 -0.003279 -0.006906 -0.108778 93 0.000162 -0.026252 -0.105403 94 0.000699 -0.007311 -0.105591 95 0.000276 -0.029195 -0.109070 96 0.002036 -0.002152 -0.105734 97 0.000235 0.023297 0.152658 98 0.000951 0.020831 0.159789 99 0.000554 0.023840 0.152091 100 0.001109 0.021153 0.158856 101 -0.000287 0.022577 0.151704 102 -0.000436 0.020511 0.159195 103 0.002174 -0.014831 0.014507 104 0.002197 -0.021075 0.014640 105 -0.001755 -0.014315 0.014182 106 -0.001560 -0.020196 0.013517 107 -0.000061 -0.013215 0.015367 108 0.000523 -0.019474 0.017233 109 0.000625 -0.169596 -0.167577 110 0.000695 -0.169864 -0.171583 111 -0.000617 -0.168612 -0.167844 112 -0.000676 -0.169243 -0.171207 113 -0.001076 -0.168074 -0.168171 114 -0.000940 -0.170356 -0.171051 115 -0.001055 0.067428 -0.202548 116 -0.001679 0.071461 -0.203697 117 0.000242 0.067057 -0.201257 118 -0.000239 0.069697 -0.204560 119 0.000507 0.064968 -0.203637 120 0.000053 0.071018 -0.203863 121 -0.000353 0.067615 -0.342081 122 -0.000346 0.066388 -0.338727 123 0.000026 0.068522 -0.336758 124 0.000278 0.067312 -0.335526 125 0.000203 0.066986 -0.349991 126 0.000291 0.065086 -0.350055 127 -0.000055 -0.029928 -0.205564 128 0.000005 -0.030582 -0.207809 129 0.000041 -0.030791 -0.210501 130 -0.000040 -0.031052 -0.210017 131 0.000030 -0.028806 -0.197257 132 -0.000030 -0.028960 -0.196203 133 0.130234 -0.463258 -1.940655 134 -0.194984 -0.459104 -1.986731 ---------------------------------------- Tot 0.094929 -0.602863 -0.175828 ---------------------------------------- Max 1.986731 Res 0.248724 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.986731 constrained Stress-tensor-Voigt (kbar): -17.60 -17.57 -10.72 -0.06 0.28 0.02 (Free)E + p*V (eV/cell) -118031.9016 Target enthalpy (eV/cell) -118082.5048 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 2.549 1.408 0.003 0.200 0.334 0.220 0.033 0.064 0.046 0.042 0.046 0.050 0.055 0.047 134 2.525 1.351 0.004 0.205 0.328 0.225 0.038 0.069 0.050 0.046 0.047 0.053 0.058 0.051 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.688 1.849 -0.024 1.661 1.671 1.746 -0.078 -0.076 -0.087 0.005 0.005 0.004 0.005 0.007 2 6.771 1.845 -0.029 1.683 1.899 1.646 -0.084 -0.144 -0.074 0.007 0.006 0.004 0.006 0.007 3 6.744 1.849 -0.027 1.666 1.897 1.621 -0.077 -0.139 -0.075 0.006 0.006 0.004 0.006 0.007 4 6.690 1.857 -0.027 1.722 1.682 1.675 -0.085 -0.082 -0.078 0.007 0.005 0.004 0.005 0.006 5 6.744 1.849 -0.027 1.666 1.898 1.621 -0.077 -0.139 -0.075 0.006 0.006 0.004 0.006 0.007 6 6.689 1.857 -0.027 1.723 1.678 1.675 -0.085 -0.082 -0.078 0.007 0.005 0.004 0.005 0.006 7 6.783 1.846 -0.030 1.669 1.910 1.670 -0.080 -0.150 -0.081 0.006 0.006 0.004 0.006 0.006 8 6.763 1.846 -0.029 1.661 1.903 1.648 -0.080 -0.141 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.692 1.851 -0.026 1.660 1.681 1.742 -0.078 -0.078 -0.087 0.005 0.005 0.004 0.005 0.007 10 6.771 1.846 -0.029 1.683 1.899 1.646 -0.084 -0.144 -0.074 0.007 0.006 0.004 0.006 0.007 11 6.756 1.852 -0.030 1.676 1.904 1.617 -0.076 -0.140 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.674 1.847 -0.028 1.754 1.706 1.614 -0.092 -0.081 -0.072 0.007 0.005 0.005 0.005 0.005 25 6.799 1.858 -0.040 1.759 1.749 1.745 -0.102 -0.106 -0.097 0.006 0.008 0.006 0.007 0.006 26 6.809 1.858 -0.042 1.754 1.757 1.759 -0.101 -0.109 -0.103 0.007 0.008 0.006 0.008 0.007 27 6.800 1.858 -0.041 1.759 1.750 1.745 -0.102 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 28 6.809 1.858 -0.042 1.755 1.757 1.759 -0.101 -0.109 -0.103 0.007 0.008 0.006 0.008 0.007 29 6.818 1.857 -0.043 1.775 1.761 1.748 -0.107 -0.108 -0.100 0.007 0.008 0.006 0.008 0.007 30 6.801 1.858 -0.041 1.751 1.748 1.759 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.804 1.859 -0.042 1.757 1.759 1.746 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 32 6.855 1.859 -0.050 1.797 1.750 1.788 -0.115 -0.100 -0.113 0.008 0.009 0.006 0.008 0.007 33 6.804 1.859 -0.042 1.757 1.759 1.746 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 34 6.855 1.858 -0.049 1.798 1.749 1.789 -0.115 -0.099 -0.114 0.008 0.009 0.006 0.008 0.007 35 6.805 1.859 -0.042 1.757 1.758 1.748 -0.101 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 36 6.809 1.857 -0.041 1.768 1.749 1.754 -0.104 -0.106 -0.101 0.007 0.008 0.006 0.007 0.006 49 6.819 1.854 -0.041 1.766 1.753 1.766 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.822 1.855 -0.042 1.770 1.754 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.770 1.760 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.041 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.770 1.761 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.769 1.753 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.815 1.856 -0.041 1.759 1.759 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.824 1.855 -0.042 1.764 1.763 1.765 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.815 1.855 -0.041 1.759 1.758 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.823 1.855 -0.042 1.764 1.761 1.766 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.820 1.856 -0.042 1.763 1.762 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.833 1.855 -0.043 1.770 1.763 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.177 0.368 0.222 1.966 1.978 1.968 1.981 1.963 0.009 0.007 0.009 0.006 0.009 0.236 0.233 0.223 14 11.157 0.337 0.239 1.961 1.980 1.964 1.974 1.962 0.009 0.007 0.009 0.008 0.009 0.221 0.237 0.240 15 11.176 0.365 0.223 1.966 1.978 1.968 1.981 1.962 0.009 0.007 0.009 0.006 0.009 0.236 0.233 0.224 16 11.156 0.336 0.239 1.961 1.980 1.963 1.974 1.963 0.009 0.007 0.009 0.008 0.009 0.221 0.237 0.240 17 11.187 0.379 0.218 1.968 1.975 1.974 1.982 1.969 0.007 0.008 0.009 0.005 0.007 0.242 0.236 0.206 18 11.173 0.359 0.229 1.956 1.981 1.967 1.975 1.969 0.008 0.006 0.009 0.008 0.009 0.214 0.239 0.242 19 11.141 0.322 0.247 1.949 1.976 1.963 1.973 1.963 0.010 0.008 0.011 0.009 0.011 0.233 0.236 0.231 20 11.155 0.259 0.331 1.976 1.976 1.950 1.976 1.977 0.006 0.007 0.005 0.007 0.006 0.239 0.210 0.230 21 11.141 0.322 0.247 1.949 1.976 1.963 1.973 1.963 0.010 0.008 0.011 0.009 0.011 0.233 0.236 0.231 22 11.153 0.257 0.331 1.976 1.976 1.950 1.976 1.977 0.006 0.007 0.005 0.007 0.006 0.238 0.212 0.229 23 11.137 0.319 0.249 1.951 1.975 1.962 1.973 1.960 0.010 0.009 0.011 0.009 0.011 0.232 0.235 0.231 24 11.189 0.382 0.212 1.974 1.979 1.969 1.980 1.967 0.007 0.007 0.009 0.005 0.007 0.230 0.236 0.225 37 11.191 0.374 0.216 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.227 0.226 0.236 38 11.173 0.351 0.228 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.229 39 11.170 0.327 0.242 1.975 1.980 1.973 1.979 1.975 0.005 0.004 0.006 0.005 0.006 0.224 0.231 0.237 40 11.182 0.362 0.223 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.229 41 11.168 0.323 0.245 1.975 1.980 1.973 1.979 1.974 0.005 0.004 0.006 0.005 0.006 0.224 0.231 0.237 42 11.182 0.362 0.223 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.229 43 11.186 0.368 0.220 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.224 0.234 44 11.169 0.331 0.239 1.976 1.980 1.974 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.232 0.229 0.228 45 11.178 0.356 0.225 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.229 0.225 0.234 46 11.149 0.296 0.258 1.975 1.979 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.005 0.232 0.231 0.226 47 11.185 0.366 0.221 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.224 0.234 48 11.170 0.334 0.237 1.976 1.980 1.974 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.232 0.229 0.228 61 11.169 0.328 0.238 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.170 0.326 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.233 63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.163 0.318 0.244 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.231 0.227 0.232 65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.164 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.228 0.232 67 11.171 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.229 68 11.175 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.172 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 11.172 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 = 285 MB siesta: ============================== Begin CG move = 6 ============================== outcoor: Atomic coordinates (fractional): 0.47913355 0.43857764 0.38092962 2 1 O 0.48378920 0.91805653 0.37526933 2 2 O 0.98513534 0.16976507 0.37602563 2 3 O 1.00053478 0.66511387 0.37955885 2 4 O 0.65016580 0.16974458 0.37605725 2 5 O 0.63340230 0.66472111 0.37946269 2 6 O 0.81769404 0.42104680 0.37703242 2 7 O 0.81772186 0.92040637 0.37490210 2 8 O 0.15558941 0.43696561 0.38086789 2 9 O 0.15153139 0.91800499 0.37536512 2 10 O 0.31774790 0.16796943 0.37624774 2 11 O 0.31983694 0.65561761 0.38407373 2 12 O 0.65114676 0.33769593 0.36762140 3 13 Zn 0.65099796 0.83978670 0.36529806 3 14 Zn 0.98427361 0.33764755 0.36762076 3 15 Zn 0.98438329 0.83972187 0.36533397 3 16 Zn 0.31747180 0.33163145 0.36536701 3 17 Zn 0.31768876 0.83881738 0.36656465 3 18 Zn 0.48468723 0.08594999 0.36570905 3 19 Zn 0.48998410 0.58044304 0.35789762 3 20 Zn 0.15074582 0.08591589 0.36572666 3 21 Zn 0.14686523 0.58062129 0.35793564 3 22 Zn 0.81764960 0.08792132 0.36569524 3 23 Zn 0.81764046 0.58547219 0.36536192 3 24 Zn 0.64934506 0.33170106 0.32392994 2 25 O 0.65068138 0.82740503 0.32270998 2 26 O 0.98593390 0.33171651 0.32393557 2 27 O 0.98467790 0.82754823 0.32277414 2 28 O 0.31778673 0.33157689 0.32251278 2 29 O 0.31771810 0.82485417 0.32390029 2 30 O 0.48417890 0.08076032 0.32224815 2 31 O 0.48177224 0.58080035 0.31798591 2 32 O 0.15131639 0.08066937 0.32228321 2 33 O 0.15365682 0.58090649 0.31931202 2 34 O 0.81761945 0.08105851 0.32222677 2 35 O 0.81747402 0.58174917 0.32296667 2 36 O 0.81775281 0.41126015 0.30958145 3 37 Zn 0.81777011 0.91349459 0.30937154 3 38 Zn 0.14964319 0.41016434 0.30874000 3 39 Zn 0.15192694 0.91294765 0.30955067 3 40 Zn 0.48566645 0.40975479 0.30866945 3 41 Zn 0.48344855 0.91299456 0.30955595 3 42 Zn 0.65103549 0.16384320 0.30890809 3 43 Zn 0.65340799 0.66435649 0.30783300 3 44 Zn 0.31775148 0.16209297 0.30838965 3 45 Zn 0.31730562 0.66588590 0.30688352 3 46 Zn 0.98441344 0.16390127 0.30901958 3 47 Zn 0.98233648 0.66421092 0.30803359 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 0.16063764 0.58615132 0.41001582 1 133 Al 0.46823298 0.58727181 0.40917609 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 -7.9716 D Electric field for dipole correction = -0.000000 0.000000 0.002203 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118084.8260 -118083.0654 -118083.1551 0.6790 -4.6671 Dipole moment in unit cell = -0.0000 0.0000 33.7562 D Electric field for dipole correction = 0.000000 -0.000000 -0.009330 Ry/Bohr/e siesta: 2 -118327.1646 -118066.5431 -118066.5550 3.8376 -0.6295 Dipole moment in unit cell = 0.0000 -0.0000 -7.2080 D Electric field for dipole correction = -0.000000 0.000000 0.001992 Ry/Bohr/e siesta: 3 -118084.0698 -118083.0401 -118083.2025 0.4605 -4.7143 Dipole moment in unit cell = 0.0000 -0.0000 -6.2586 D Electric field for dipole correction = -0.000000 0.000000 0.001730 Ry/Bohr/e siesta: 4 -118083.6429 -118082.9911 -118083.0313 0.2518 -4.7342 Dipole moment in unit cell = 0.0000 -0.0000 -6.0212 D Electric field for dipole correction = -0.000000 0.000000 0.001664 Ry/Bohr/e siesta: 5 -118083.5913 -118082.9834 -118083.0592 0.2368 -4.7379 Dipole moment in unit cell = 0.0000 -0.0000 -4.8869 D Electric field for dipole correction = -0.000000 0.000000 0.001351 Ry/Bohr/e siesta: 6 -118083.4356 -118082.9349 -118083.0099 0.1621 -4.7351 Dipole moment in unit cell = 0.0000 -0.0000 -4.7475 D Electric field for dipole correction = -0.000000 0.000000 0.001312 Ry/Bohr/e siesta: 7 -118083.4189 -118082.9269 -118082.9976 0.1448 -4.7267 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: 8 -118083.3604 -118082.8939 -118082.9649 0.0705 -4.6763 Dipole moment in unit cell = 0.0000 -0.0000 -4.5914 D Electric field for dipole correction = -0.000000 0.000000 0.001269 Ry/Bohr/e siesta: 9 -118083.3652 -118082.9146 -118083.0048 0.0763 -4.6895 Dipole moment in unit cell = 0.0000 -0.0000 -4.4628 D Electric field for dipole correction = -0.000000 0.000000 0.001234 Ry/Bohr/e siesta: 10 -118083.3498 -118082.9085 -118082.9831 0.0576 -4.6868 Dipole moment in unit cell = 0.0000 -0.0000 -4.5306 D Electric field for dipole correction = -0.000000 0.000000 0.001252 Ry/Bohr/e siesta: 11 -118083.3494 -118082.9207 -118082.9993 0.0624 -4.7024 Dipole moment in unit cell = 0.0000 -0.0000 -4.4640 D Electric field for dipole correction = -0.000000 0.000000 0.001234 Ry/Bohr/e siesta: 12 -118083.3445 -118082.9324 -118083.0054 0.0521 -4.7256 Dipole moment in unit cell = 0.0000 -0.0000 -4.4176 D Electric field for dipole correction = -0.000000 0.000000 0.001221 Ry/Bohr/e siesta: 13 -118083.3472 -118082.9591 -118083.0300 0.0465 -4.7637 Dipole moment in unit cell = 0.0000 -0.0000 -4.5211 D Electric field for dipole correction = -0.000000 0.000000 0.001250 Ry/Bohr/e siesta: 14 -118083.3457 -118082.9747 -118083.0453 0.0466 -4.7619 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: 15 -118083.3454 -118083.0062 -118083.0769 0.0482 -4.7537 Dipole moment in unit cell = 0.0000 -0.0000 -4.7211 D Electric field for dipole correction = -0.000000 0.000000 0.001305 Ry/Bohr/e siesta: 16 -118083.3422 -118083.0421 -118083.1142 0.0344 -4.7437 Dipole moment in unit cell = 0.0000 -0.0000 -4.6445 D Electric field for dipole correction = -0.000000 0.000000 0.001284 Ry/Bohr/e siesta: 17 -118083.3402 -118083.0404 -118083.1108 0.0272 -4.7401 Dipole moment in unit cell = 0.0000 -0.0000 -4.6052 D Electric field for dipole correction = -0.000000 0.000000 0.001273 Ry/Bohr/e siesta: 18 -118083.3398 -118083.0419 -118083.1123 0.0263 -4.7412 Dipole moment in unit cell = 0.0000 -0.0000 -4.5740 D Electric field for dipole correction = -0.000000 0.000000 0.001264 Ry/Bohr/e siesta: 19 -118083.3328 -118083.0897 -118083.1606 0.0214 -4.7523 Dipole moment in unit cell = 0.0000 -0.0000 -4.6632 D Electric field for dipole correction = -0.000000 0.000000 0.001289 Ry/Bohr/e siesta: 20 -118083.3326 -118083.1177 -118083.1901 0.0240 -4.7518 Dipole moment in unit cell = 0.0000 -0.0000 -4.5918 D Electric field for dipole correction = -0.000000 0.000000 0.001269 Ry/Bohr/e siesta: 21 -118083.3314 -118083.1599 -118083.2320 0.0227 -4.7648 Dipole moment in unit cell = 0.0000 -0.0000 -4.5631 D Electric field for dipole correction = -0.000000 0.000000 0.001261 Ry/Bohr/e siesta: 22 -118083.3295 -118083.1959 -118083.2685 0.0194 -4.7560 Dipole moment in unit cell = 0.0000 -0.0000 -4.5639 D Electric field for dipole correction = -0.000000 0.000000 0.001261 Ry/Bohr/e siesta: 23 -118083.3293 -118083.1946 -118083.2680 0.0158 -4.7543 Dipole moment in unit cell = 0.0000 -0.0000 -4.5546 D Electric field for dipole correction = -0.000000 0.000000 0.001259 Ry/Bohr/e siesta: 24 -118083.3291 -118083.1973 -118083.2708 0.0133 -4.7559 Dipole moment in unit cell = 0.0000 -0.0000 -4.5607 D Electric field for dipole correction = -0.000000 0.000000 0.001261 Ry/Bohr/e siesta: 25 -118083.3291 -118083.2238 -118083.2972 0.0083 -4.7495 Dipole moment in unit cell = 0.0000 -0.0000 -4.5688 D Electric field for dipole correction = -0.000000 0.000000 0.001263 Ry/Bohr/e siesta: 26 -118083.3297 -118083.2402 -118083.3133 0.0088 -4.7511 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: 27 -118083.3292 -118083.2533 -118083.3258 0.0047 -4.7481 Dipole moment in unit cell = 0.0000 -0.0000 -4.5676 D Electric field for dipole correction = -0.000000 0.000000 0.001263 Ry/Bohr/e siesta: 28 -118083.3294 -118083.2638 -118083.3365 0.0042 -4.7446 Dipole moment in unit cell = 0.0000 -0.0000 -4.5697 D Electric field for dipole correction = -0.000000 0.000000 0.001263 Ry/Bohr/e siesta: 29 -118083.3293 -118083.2792 -118083.3516 0.0040 -4.7447 Dipole moment in unit cell = 0.0000 -0.0000 -4.5651 D Electric field for dipole correction = -0.000000 0.000000 0.001262 Ry/Bohr/e siesta: 30 -118083.3292 -118083.2819 -118083.3544 0.0035 -4.7464 Dipole moment in unit cell = 0.0000 -0.0000 -4.5632 D Electric field for dipole correction = -0.000000 0.000000 0.001261 Ry/Bohr/e siesta: 31 -118083.3291 -118083.2871 -118083.3597 0.0025 -4.7470 Dipole moment in unit cell = 0.0000 -0.0000 -4.5716 D Electric field for dipole correction = -0.000000 0.000000 0.001264 Ry/Bohr/e siesta: 32 -118083.3292 -118083.2931 -118083.3656 0.0026 -4.7471 Dipole moment in unit cell = 0.0000 -0.0000 -4.5685 D Electric field for dipole correction = -0.000000 0.000000 0.001263 Ry/Bohr/e siesta: 33 -118083.3291 -118083.2932 -118083.3657 0.0025 -4.7473 Dipole moment in unit cell = 0.0000 -0.0000 -4.5652 D Electric field for dipole correction = -0.000000 0.000000 0.001262 Ry/Bohr/e siesta: 34 -118083.3290 -118083.3022 -118083.3747 0.0021 -4.7482 Dipole moment in unit cell = 0.0000 -0.0000 -4.5664 D Electric field for dipole correction = -0.000000 0.000000 0.001262 Ry/Bohr/e siesta: 35 -118083.3291 -118083.3076 -118083.3803 0.0019 -4.7479 Dipole moment in unit cell = 0.0000 -0.0000 -4.5484 D Electric field for dipole correction = -0.000000 0.000000 0.001257 Ry/Bohr/e siesta: 36 -118083.3290 -118083.3203 -118083.3930 0.0015 -4.7470 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: 37 -118083.3290 -118083.3202 -118083.3931 0.0015 -4.7470 Dipole moment in unit cell = 0.0000 -0.0000 -4.5488 D Electric field for dipole correction = -0.000000 0.000000 0.001257 Ry/Bohr/e siesta: 38 -118083.3291 -118083.3231 -118083.3959 0.0013 -4.7468 Dipole moment in unit cell = 0.0000 -0.0000 -4.5486 D Electric field for dipole correction = -0.000000 0.000000 0.001257 Ry/Bohr/e siesta: 39 -118083.3291 -118083.3231 -118083.3958 0.0011 -4.7466 Dipole moment in unit cell = 0.0000 -0.0000 -4.5465 D Electric field for dipole correction = -0.000000 0.000000 0.001257 Ry/Bohr/e siesta: 40 -118083.3291 -118083.3242 -118083.3970 0.0008 -4.7464 Dipole moment in unit cell = 0.0000 -0.0000 -4.5462 D Electric field for dipole correction = -0.000000 0.000000 0.001257 Ry/Bohr/e siesta: 41 -118083.3291 -118083.3254 -118083.3981 0.0007 -4.7463 Dipole moment in unit cell = 0.0000 -0.0000 -4.5458 D Electric field for dipole correction = -0.000000 0.000000 0.001256 Ry/Bohr/e siesta: 42 -118083.3291 -118083.3265 -118083.3993 0.0006 -4.7463 Dipole moment in unit cell = 0.0000 -0.0000 -4.5455 D Electric field for dipole correction = -0.000000 0.000000 0.001256 Ry/Bohr/e siesta: 43 -118083.3290 -118083.3279 -118083.4007 0.0006 -4.7462 Dipole moment in unit cell = 0.0000 -0.0000 -4.5454 D Electric field for dipole correction = -0.000000 0.000000 0.001256 Ry/Bohr/e siesta: 44 -118083.3290 -118083.3280 -118083.4008 0.0007 -4.7462 Dipole moment in unit cell = 0.0000 -0.0000 -4.5454 D Electric field for dipole correction = -0.000000 0.000000 0.001256 Ry/Bohr/e siesta: 45 -118083.3291 -118083.3266 -118083.3994 0.0007 -4.7461 Dipole moment in unit cell = 0.0000 -0.0000 -4.5459 D Electric field for dipole correction = -0.000000 0.000000 0.001256 Ry/Bohr/e siesta: 46 -118083.3291 -118083.3261 -118083.3989 0.0006 -4.7461 Dipole moment in unit cell = 0.0000 -0.0000 -4.5463 D Electric field for dipole correction = -0.000000 0.000000 0.001257 Ry/Bohr/e siesta: 47 -118083.3291 -118083.3252 -118083.3980 0.0006 -4.7462 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: 48 -118083.3291 -118083.3247 -118083.3975 0.0005 -4.7463 Dipole moment in unit cell = 0.0000 -0.0000 -4.5422 D Electric field for dipole correction = -0.000000 0.000000 0.001255 Ry/Bohr/e siesta: E_KS(eV) = -118083.3249 siesta: Atomic forces (eV/Ang): 1 -0.096404 0.298385 1.097874 2 0.096154 0.068595 0.242068 3 0.110984 0.151633 0.006227 4 0.826930 -0.563942 0.993146 5 -0.110493 0.182262 0.007210 6 -0.680399 -0.431069 0.991320 7 -0.012466 0.356941 0.123148 8 -0.015053 -0.249016 0.076866 9 0.042215 0.525423 1.015657 10 -0.067818 0.052722 0.241065 11 0.001153 0.312366 0.027792 12 -0.103775 -0.324442 1.008274 13 -0.038019 -0.033019 0.184457 14 -0.013369 -0.480240 0.334462 15 0.038176 -0.016055 0.176093 16 0.016640 -0.458540 0.335862 17 0.014651 0.209232 0.618135 18 -0.000496 -0.441883 0.057057 19 -0.020264 0.042515 0.059059 20 0.073736 0.217602 -1.418301 21 0.016269 0.038292 0.061349 22 -0.037655 0.147338 -0.164200 23 0.003833 0.031387 0.050637 24 -0.010819 0.249458 0.731702 25 0.020158 0.032416 0.127077 26 0.006899 0.014518 0.098735 27 0.002274 0.050281 0.113268 28 0.008830 -0.007795 0.087393 29 -0.032348 0.055542 0.538835 30 -0.010659 0.093624 0.047048 31 0.004933 -0.014428 -0.020689 32 0.285804 -0.078761 0.569705 33 0.003632 -0.012648 -0.022553 34 -0.220272 -0.067084 -0.452870 35 0.000311 0.009119 -0.013946 36 0.030299 0.045841 0.264374 37 -0.016370 0.096425 0.026884 38 -0.013020 -0.065081 0.055578 39 0.105522 -0.181639 -0.280424 40 -0.021049 -0.059844 0.004592 41 -0.081314 -0.200018 -0.272483 42 0.029679 -0.073596 0.005211 43 -0.013905 0.019695 0.011035 44 0.153791 0.049981 -0.497131 45 -0.016896 0.140143 0.073711 46 -0.020678 0.520775 -0.307804 47 0.010506 0.010919 0.018729 48 -0.157796 0.031221 -0.450971 49 0.003088 0.042438 0.440834 50 0.001065 -0.070753 0.226953 51 -0.006000 0.013503 0.053510 52 0.045125 -0.082910 0.338659 53 0.003023 -0.033621 -0.039825 54 -0.045283 -0.086454 0.334359 55 -0.011140 0.059450 0.467463 56 0.044086 -0.006516 0.215615 57 0.007229 0.057490 0.401540 58 -0.015177 -0.040354 0.233028 59 -0.002722 0.043146 0.346797 60 -0.033418 0.065502 -0.218684 61 -0.011292 0.048325 0.090930 62 -0.017632 -0.009485 -0.049041 63 0.031737 0.048503 0.061616 64 0.039853 -0.030850 -0.000651 65 -0.011718 0.044456 0.068181 66 -0.015618 -0.023777 -0.034444 67 0.010687 -0.072594 -0.122530 68 -0.000746 0.058285 -0.171053 69 -0.004483 -0.102355 -0.118522 70 -0.014523 0.042088 -0.101234 71 -0.002682 -0.091573 -0.125446 72 0.018150 0.036674 -0.106209 73 0.001652 -0.003503 -0.048158 74 0.001565 0.012169 -0.006467 75 -0.001664 -0.003852 -0.034567 76 -0.001392 0.017345 0.006177 77 0.004463 -0.004482 -0.039129 78 0.004811 0.013719 -0.000249 79 -0.002434 0.013613 0.011751 80 0.000196 -0.013490 0.026525 81 -0.000036 0.017023 0.006611 82 0.003854 -0.012741 0.024693 83 0.005184 0.016050 0.007939 84 -0.002529 -0.012723 0.028107 85 -0.002910 0.032172 0.098658 86 -0.001574 0.036824 0.076102 87 -0.001775 0.038546 0.099869 88 -0.002491 0.036715 0.074512 89 0.002580 0.031693 0.105925 90 0.001067 0.036683 0.084782 91 -0.000147 -0.028042 -0.103632 92 -0.001225 -0.007321 -0.111800 93 -0.000701 -0.027827 -0.108476 94 -0.000096 -0.006152 -0.108277 95 -0.000091 -0.030092 -0.109189 96 0.000781 -0.002744 -0.108498 97 0.000187 0.022931 0.153137 98 0.000751 0.020721 0.160478 99 0.000654 0.023759 0.152796 100 0.000961 0.021364 0.160131 101 -0.000293 0.022371 0.152107 102 -0.000089 0.020626 0.160161 103 0.002337 -0.014457 0.014870 104 0.002362 -0.021473 0.015533 105 -0.001698 -0.014162 0.014403 106 -0.001295 -0.020480 0.013949 107 -0.000250 -0.013001 0.015826 108 0.000153 -0.019771 0.017912 109 0.000595 -0.169358 -0.167899 110 0.000627 -0.170062 -0.171926 111 -0.000476 -0.168305 -0.168205 112 -0.000504 -0.169395 -0.171728 113 -0.001193 -0.167770 -0.168307 114 -0.001040 -0.170596 -0.171619 115 -0.001008 0.067329 -0.202779 116 -0.001568 0.071568 -0.204130 117 0.000106 0.066927 -0.201304 118 -0.000459 0.069796 -0.204821 119 0.000600 0.064905 -0.203673 120 0.000158 0.071157 -0.203941 121 -0.000342 0.067677 -0.342010 122 -0.000341 0.066396 -0.338551 123 0.000045 0.068550 -0.336620 124 0.000306 0.067311 -0.335337 125 0.000141 0.067050 -0.349883 126 0.000236 0.065099 -0.349862 127 -0.000054 -0.029932 -0.205719 128 0.000002 -0.030616 -0.207952 129 0.000043 -0.030803 -0.210653 130 -0.000038 -0.031082 -0.210173 131 0.000024 -0.028806 -0.197408 132 -0.000030 -0.028983 -0.196349 133 0.177077 -0.410590 -2.430196 134 -0.177505 -0.414756 -2.352144 ---------------------------------------- Tot 0.109928 -0.825110 -0.626572 ---------------------------------------- Max 2.430196 Res 0.270069 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.430196 constrained Stress-tensor-Voigt (kbar): -16.90 -17.30 -9.91 -0.06 0.36 -0.01 (Free)E + p*V (eV/cell) -118034.7521 Target enthalpy (eV/cell) -118083.3977 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 2.492 1.286 0.005 0.209 0.345 0.220 0.044 0.063 0.055 0.051 0.047 0.055 0.057 0.053 134 2.458 1.223 0.006 0.213 0.332 0.224 0.050 0.069 0.060 0.056 0.048 0.058 0.060 0.058 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.691 1.844 -0.024 1.682 1.644 1.759 -0.083 -0.070 -0.089 0.005 0.005 0.004 0.005 0.007 2 6.775 1.846 -0.030 1.688 1.903 1.641 -0.084 -0.144 -0.074 0.007 0.006 0.004 0.006 0.007 3 6.745 1.849 -0.027 1.672 1.894 1.619 -0.077 -0.139 -0.075 0.006 0.006 0.004 0.006 0.007 4 6.674 1.853 -0.024 1.734 1.646 1.677 -0.085 -0.074 -0.079 0.006 0.005 0.004 0.005 0.005 5 6.745 1.849 -0.027 1.672 1.895 1.619 -0.077 -0.139 -0.075 0.006 0.006 0.004 0.006 0.007 6 6.676 1.854 -0.025 1.736 1.642 1.680 -0.085 -0.074 -0.079 0.006 0.005 0.004 0.005 0.005 7 6.786 1.847 -0.031 1.673 1.917 1.665 -0.080 -0.151 -0.080 0.006 0.006 0.004 0.006 0.006 8 6.763 1.847 -0.029 1.665 1.901 1.646 -0.080 -0.141 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.691 1.845 -0.024 1.678 1.654 1.753 -0.082 -0.071 -0.088 0.005 0.005 0.004 0.005 0.007 10 6.774 1.847 -0.030 1.688 1.902 1.641 -0.084 -0.144 -0.074 0.007 0.006 0.004 0.006 0.007 11 6.757 1.851 -0.030 1.672 1.909 1.618 -0.075 -0.141 -0.077 0.006 0.006 0.004 0.006 0.007 12 6.664 1.838 -0.024 1.763 1.701 1.599 -0.091 -0.083 -0.065 0.006 0.005 0.005 0.005 0.005 25 6.800 1.858 -0.041 1.762 1.749 1.743 -0.103 -0.106 -0.096 0.007 0.008 0.006 0.007 0.006 26 6.810 1.858 -0.042 1.754 1.757 1.762 -0.101 -0.108 -0.104 0.006 0.008 0.006 0.008 0.007 27 6.800 1.858 -0.041 1.762 1.751 1.743 -0.103 -0.106 -0.096 0.007 0.008 0.006 0.007 0.006 28 6.810 1.858 -0.042 1.754 1.757 1.762 -0.101 -0.108 -0.104 0.006 0.008 0.006 0.008 0.007 29 6.812 1.857 -0.042 1.777 1.753 1.745 -0.107 -0.106 -0.098 0.007 0.008 0.006 0.007 0.006 30 6.802 1.858 -0.041 1.752 1.744 1.765 -0.100 -0.105 -0.104 0.006 0.007 0.006 0.008 0.007 31 6.806 1.859 -0.042 1.756 1.762 1.747 -0.100 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 32 6.846 1.862 -0.049 1.794 1.744 1.782 -0.113 -0.102 -0.110 0.008 0.009 0.006 0.008 0.008 33 6.806 1.859 -0.042 1.756 1.761 1.747 -0.101 -0.110 -0.100 0.006 0.008 0.006 0.008 0.007 34 6.854 1.861 -0.050 1.800 1.742 1.790 -0.115 -0.098 -0.113 0.008 0.009 0.006 0.009 0.008 35 6.806 1.859 -0.042 1.756 1.760 1.749 -0.101 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 36 6.808 1.857 -0.042 1.772 1.742 1.755 -0.105 -0.104 -0.101 0.007 0.008 0.006 0.007 0.006 49 6.820 1.854 -0.042 1.766 1.753 1.767 -0.104 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.822 1.855 -0.042 1.770 1.754 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.830 1.854 -0.043 1.771 1.761 1.769 -0.106 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.770 1.752 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.831 1.854 -0.043 1.772 1.763 1.768 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.820 1.854 -0.042 1.770 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.816 1.855 -0.041 1.759 1.759 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.828 1.855 -0.043 1.766 1.765 1.768 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.041 1.760 1.758 1.762 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.855 -0.042 1.766 1.762 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.820 1.855 -0.042 1.763 1.761 1.764 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.837 1.855 -0.044 1.771 1.767 1.775 -0.108 -0.107 -0.108 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.765 1.767 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 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 11.187 0.379 0.216 1.968 1.978 1.969 1.982 1.965 0.008 0.007 0.009 0.006 0.008 0.238 0.233 0.221 14 11.167 0.350 0.233 1.961 1.980 1.966 1.974 1.966 0.008 0.006 0.009 0.008 0.009 0.218 0.236 0.241 15 11.185 0.376 0.218 1.968 1.978 1.969 1.981 1.965 0.008 0.007 0.009 0.006 0.008 0.238 0.233 0.222 16 11.166 0.349 0.233 1.961 1.980 1.966 1.974 1.966 0.008 0.006 0.009 0.008 0.009 0.219 0.237 0.242 17 11.202 0.407 0.206 1.971 1.976 1.975 1.983 1.970 0.007 0.008 0.009 0.005 0.006 0.243 0.235 0.200 18 11.182 0.371 0.226 1.957 1.981 1.967 1.975 1.970 0.008 0.006 0.009 0.009 0.009 0.211 0.239 0.244 19 11.145 0.324 0.246 1.949 1.976 1.963 1.974 1.965 0.010 0.008 0.010 0.008 0.010 0.234 0.236 0.231 20 11.180 0.301 0.315 1.977 1.974 1.953 1.975 1.978 0.006 0.007 0.006 0.007 0.006 0.238 0.208 0.228 21 11.145 0.324 0.245 1.949 1.976 1.963 1.974 1.965 0.010 0.008 0.010 0.008 0.010 0.234 0.236 0.231 22 11.169 0.296 0.317 1.978 1.975 1.951 1.975 1.978 0.005 0.008 0.005 0.007 0.006 0.236 0.205 0.226 23 11.139 0.320 0.247 1.951 1.976 1.962 1.973 1.962 0.010 0.008 0.011 0.009 0.011 0.233 0.235 0.231 24 11.212 0.416 0.195 1.977 1.980 1.971 1.980 1.970 0.007 0.006 0.009 0.005 0.007 0.229 0.236 0.224 37 11.194 0.379 0.214 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.226 0.227 0.236 38 11.177 0.355 0.225 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.228 39 11.169 0.319 0.248 1.975 1.980 1.973 1.979 1.975 0.005 0.004 0.006 0.005 0.006 0.223 0.233 0.237 40 11.186 0.366 0.221 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.228 41 11.166 0.313 0.251 1.975 1.980 1.972 1.979 1.974 0.005 0.004 0.006 0.005 0.006 0.224 0.234 0.237 42 11.185 0.365 0.221 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.228 43 11.188 0.370 0.218 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.230 0.224 0.235 44 11.167 0.322 0.245 1.976 1.980 1.973 1.980 1.974 0.006 0.005 0.006 0.005 0.006 0.232 0.232 0.228 45 11.182 0.361 0.223 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.228 0.225 0.235 46 11.135 0.269 0.272 1.974 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.231 0.233 0.225 47 11.186 0.368 0.219 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.230 0.224 0.234 48 11.169 0.326 0.242 1.976 1.980 1.973 1.980 1.974 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.227 61 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.171 0.325 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.231 0.233 63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.158 0.314 0.246 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.162 0.317 0.245 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.231 0.227 0.232 67 11.172 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 68 11.175 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 71 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.371 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 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.975 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 = 292 MB siesta: ============================== Begin CG move = 7 ============================== outcoor: Atomic coordinates (fractional): 0.47961974 0.44475164 0.38195705 2 1 O 0.48411896 0.91819873 0.37553648 2 2 O 0.98522747 0.16967569 0.37608673 2 3 O 1.00631801 0.66329540 0.38106324 2 4 O 0.65006336 0.16958266 0.37612274 2 5 O 0.62721172 0.66272924 0.38096211 2 6 O 0.81775655 0.42047581 0.37734147 2 7 O 0.81777561 0.92042459 0.37505587 2 8 O 0.15496775 0.44250279 0.38188751 2 9 O 0.15118512 0.91809779 0.37563070 2 10 O 0.31774923 0.16829712 0.37632044 2 11 O 0.32071272 0.65316809 0.38590739 2 12 O 0.65123629 0.33784387 0.36760692 3 13 Zn 0.65081825 0.83968199 0.36519850 3 14 Zn 0.98416939 0.33772042 0.36760376 3 15 Zn 0.98456394 0.83963919 0.36522749 3 16 Zn 0.31747851 0.33275776 0.36593876 3 17 Zn 0.31772886 0.84121747 0.36624435 3 18 Zn 0.48467520 0.08568277 0.36569273 3 19 Zn 0.49099309 0.57862281 0.35706364 3 20 Zn 0.15076131 0.08565146 0.36571059 3 21 Zn 0.14651681 0.57886112 0.35672762 3 22 Zn 0.81764898 0.08783717 0.36568315 3 23 Zn 0.81760551 0.58569279 0.36531728 3 24 Zn 0.64900483 0.33225224 0.32395748 2 25 O 0.65057111 0.82667972 0.32279019 2 26 O 0.98623577 0.33221446 0.32396019 2 27 O 0.98475159 0.82686719 0.32285548 2 28 O 0.31781815 0.33237465 0.32274196 2 29 O 0.31774150 0.82402547 0.32393477 2 30 O 0.48408826 0.08073190 0.32224020 2 31 O 0.48109897 0.58083689 0.31591513 2 32 O 0.15138622 0.08064306 0.32227705 2 33 O 0.15432407 0.58101938 0.31789122 2 34 O 0.81762697 0.08100923 0.32221038 2 35 O 0.81743367 0.58224968 0.32316716 2 36 O 0.81778015 0.41110787 0.30952221 3 37 Zn 0.81778758 0.91364132 0.30934110 3 38 Zn 0.14955250 0.40939295 0.30854764 3 39 Zn 0.15183519 0.91312580 0.30951129 3 40 Zn 0.48570449 0.40880717 0.30844238 3 41 Zn 0.48354695 0.91318485 0.30951112 3 42 Zn 0.65104210 0.16371484 0.30888919 3 43 Zn 0.65424876 0.66492462 0.30748899 3 44 Zn 0.31776395 0.16199177 0.30835750 3 45 Zn 0.31714873 0.66682361 0.30652137 3 46 Zn 0.98440879 0.16378446 0.30899389 3 47 Zn 0.98167409 0.66473296 0.30773641 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 0.16081156 0.58368267 0.40917642 1 133 Al 0.46742895 0.58485164 0.40844821 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 -7.6783 D Electric field for dipole correction = -0.000000 0.000000 0.002122 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118085.3709 -118083.9592 -118084.0320 0.6102 -4.6249 Dipole moment in unit cell = -0.0000 0.0000 29.8712 D Electric field for dipole correction = 0.000000 -0.000000 -0.008256 Ry/Bohr/e siesta: 2 -118268.0500 -118069.5512 -118069.5542 3.7760 -0.9986 Dipole moment in unit cell = 0.0000 -0.0000 -6.7628 D Electric field for dipole correction = -0.000000 0.000000 0.001869 Ry/Bohr/e siesta: 3 -118084.4903 -118083.9292 -118084.0920 0.4002 -4.6607 Dipole moment in unit cell = 0.0000 -0.0000 -5.6878 D Electric field for dipole correction = -0.000000 0.000000 0.001572 Ry/Bohr/e siesta: 4 -118084.1214 -118083.8633 -118083.8968 0.2326 -4.6788 Dipole moment in unit cell = 0.0000 -0.0000 -5.6346 D Electric field for dipole correction = -0.000000 0.000000 0.001557 Ry/Bohr/e siesta: 5 -118084.0980 -118083.8659 -118083.9497 0.1485 -4.7018 Dipole moment in unit cell = 0.0000 -0.0000 -5.5167 D Electric field for dipole correction = -0.000000 0.000000 0.001525 Ry/Bohr/e siesta: 6 -118084.0600 -118083.8739 -118083.9570 0.1395 -4.7519 Dipole moment in unit cell = 0.0000 -0.0000 -5.3152 D Electric field for dipole correction = -0.000000 0.000000 0.001469 Ry/Bohr/e siesta: 7 -118084.0201 -118083.8820 -118083.9607 0.1387 -4.8053 Dipole moment in unit cell = 0.0000 -0.0000 -4.9567 D Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e siesta: 8 -118083.9895 -118083.8770 -118083.9545 0.1116 -4.8338 Dipole moment in unit cell = 0.0000 -0.0000 -4.9726 D Electric field for dipole correction = -0.000000 0.000000 0.001374 Ry/Bohr/e siesta: 9 -118083.9872 -118083.8768 -118083.9554 0.1114 -4.8320 Dipole moment in unit cell = 0.0000 -0.0000 -5.1659 D Electric field for dipole correction = -0.000000 0.000000 0.001428 Ry/Bohr/e siesta: 10 -118083.9382 -118083.8325 -118083.9112 0.0450 -4.7238 Dipole moment in unit cell = 0.0000 -0.0000 -5.1146 D Electric field for dipole correction = -0.000000 0.000000 0.001414 Ry/Bohr/e siesta: 11 -118083.9378 -118083.8197 -118083.8954 0.0838 -4.7267 Dipole moment in unit cell = 0.0000 -0.0000 -5.0997 D Electric field for dipole correction = -0.000000 0.000000 0.001410 Ry/Bohr/e siesta: 12 -118083.9431 -118083.8129 -118083.8880 0.1011 -4.7124 Dipole moment in unit cell = 0.0000 -0.0000 -5.3022 D Electric field for dipole correction = -0.000000 0.000000 0.001466 Ry/Bohr/e siesta: 13 -118083.9412 -118083.8237 -118083.8990 0.0434 -4.7627 Dipole moment in unit cell = 0.0000 -0.0000 -5.1825 D Electric field for dipole correction = -0.000000 0.000000 0.001432 Ry/Bohr/e siesta: 14 -118083.9400 -118083.8056 -118083.8783 0.0244 -4.7370 Dipole moment in unit cell = 0.0000 -0.0000 -4.9533 D Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e siesta: 15 -118083.9316 -118083.8143 -118083.8872 0.0357 -4.7863 Dipole moment in unit cell = 0.0000 -0.0000 -4.9217 D Electric field for dipole correction = -0.000000 0.000000 0.001360 Ry/Bohr/e siesta: 16 -118083.9310 -118083.8227 -118083.8982 0.0378 -4.8131 Dipole moment in unit cell = 0.0000 -0.0000 -4.9424 D Electric field for dipole correction = -0.000000 0.000000 0.001366 Ry/Bohr/e siesta: 17 -118083.9262 -118083.8192 -118083.8957 0.0325 -4.7867 Dipole moment in unit cell = 0.0000 -0.0000 -4.9116 D Electric field for dipole correction = -0.000000 0.000000 0.001358 Ry/Bohr/e siesta: 18 -118083.9189 -118083.8311 -118083.9062 0.0201 -4.7936 Dipole moment in unit cell = 0.0000 -0.0000 -4.9366 D Electric field for dipole correction = -0.000000 0.000000 0.001364 Ry/Bohr/e siesta: 19 -118083.9168 -118083.8391 -118083.9149 0.0204 -4.8012 Dipole moment in unit cell = 0.0000 -0.0000 -5.0213 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 20 -118083.9148 -118083.8504 -118083.9280 0.0124 -4.8146 Dipole moment in unit cell = 0.0000 -0.0000 -5.0397 D Electric field for dipole correction = -0.000000 0.000000 0.001393 Ry/Bohr/e siesta: 21 -118083.9141 -118083.8528 -118083.9310 0.0059 -4.8104 Dipole moment in unit cell = 0.0000 -0.0000 -5.0984 D Electric field for dipole correction = -0.000000 0.000000 0.001409 Ry/Bohr/e siesta: 22 -118083.9134 -118083.8679 -118083.9461 0.0271 -4.8019 Dipole moment in unit cell = 0.0000 -0.0000 -5.1244 D Electric field for dipole correction = -0.000000 0.000000 0.001416 Ry/Bohr/e siesta: 23 -118083.9136 -118083.8703 -118083.9474 0.0143 -4.7966 Dipole moment in unit cell = 0.0000 -0.0000 -5.1051 D Electric field for dipole correction = -0.000000 0.000000 0.001411 Ry/Bohr/e siesta: 24 -118083.9134 -118083.8696 -118083.9460 0.0093 -4.7993 Dipole moment in unit cell = 0.0000 -0.0000 -5.0864 D Electric field for dipole correction = -0.000000 0.000000 0.001406 Ry/Bohr/e siesta: 25 -118083.9131 -118083.8712 -118083.9476 0.0068 -4.8039 Dipole moment in unit cell = 0.0000 -0.0000 -5.0797 D Electric field for dipole correction = -0.000000 0.000000 0.001404 Ry/Bohr/e siesta: 26 -118083.9131 -118083.8719 -118083.9487 0.0040 -4.8012 Dipole moment in unit cell = 0.0000 -0.0000 -5.0599 D Electric field for dipole correction = -0.000000 0.000000 0.001399 Ry/Bohr/e siesta: 27 -118083.9129 -118083.8799 -118083.9566 0.0111 -4.8061 Dipole moment in unit cell = 0.0000 -0.0000 -4.9931 D Electric field for dipole correction = -0.000000 0.000000 0.001380 Ry/Bohr/e siesta: 28 -118083.9133 -118083.8863 -118083.9631 0.0062 -4.8025 Dipole moment in unit cell = 0.0000 -0.0000 -5.0016 D Electric field for dipole correction = -0.000000 0.000000 0.001382 Ry/Bohr/e siesta: 29 -118083.9132 -118083.8864 -118083.9629 0.0052 -4.8017 Dipole moment in unit cell = 0.0000 -0.0000 -5.0091 D Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e siesta: 30 -118083.9129 -118083.8868 -118083.9633 0.0040 -4.8028 Dipole moment in unit cell = 0.0000 -0.0000 -5.0048 D Electric field for dipole correction = -0.000000 0.000000 0.001383 Ry/Bohr/e siesta: 31 -118083.9126 -118083.8935 -118083.9702 0.0031 -4.8076 Dipole moment in unit cell = 0.0000 -0.0000 -5.0004 D Electric field for dipole correction = -0.000000 0.000000 0.001382 Ry/Bohr/e siesta: 32 -118083.9127 -118083.8933 -118083.9704 0.0033 -4.8051 Dipole moment in unit cell = 0.0000 -0.0000 -5.0045 D Electric field for dipole correction = -0.000000 0.000000 0.001383 Ry/Bohr/e siesta: 33 -118083.9127 -118083.8941 -118083.9710 0.0027 -4.8049 Dipole moment in unit cell = 0.0000 -0.0000 -5.0193 D Electric field for dipole correction = -0.000000 0.000000 0.001387 Ry/Bohr/e siesta: 34 -118083.9127 -118083.8982 -118083.9751 0.0029 -4.8035 Dipole moment in unit cell = 0.0000 -0.0000 -5.0114 D Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e siesta: 35 -118083.9127 -118083.8983 -118083.9752 0.0025 -4.8042 Dipole moment in unit cell = 0.0000 -0.0000 -5.0102 D Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e siesta: 36 -118083.9127 -118083.8994 -118083.9762 0.0019 -4.8041 Dipole moment in unit cell = 0.0000 -0.0000 -5.0167 D Electric field for dipole correction = -0.000000 0.000000 0.001387 Ry/Bohr/e siesta: 37 -118083.9126 -118083.9018 -118083.9786 0.0010 -4.8037 Dipole moment in unit cell = 0.0000 -0.0000 -5.0162 D Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e siesta: 38 -118083.9126 -118083.9022 -118083.9792 0.0008 -4.8038 Dipole moment in unit cell = 0.0000 -0.0000 -5.0161 D Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e siesta: 39 -118083.9126 -118083.9052 -118083.9821 0.0009 -4.8038 Dipole moment in unit cell = 0.0000 -0.0000 -5.0136 D Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e siesta: 40 -118083.9126 -118083.9068 -118083.9837 0.0008 -4.8037 Dipole moment in unit cell = 0.0000 -0.0000 -5.0136 D Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e siesta: 41 -118083.9126 -118083.9069 -118083.9839 0.0006 -4.8037 Dipole moment in unit cell = 0.0000 -0.0000 -5.0115 D Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e siesta: 42 -118083.9126 -118083.9092 -118083.9862 0.0004 -4.8033 Dipole moment in unit cell = 0.0000 -0.0000 -5.0111 D Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e siesta: E_KS(eV) = -118083.9095 siesta: Atomic forces (eV/Ang): 1 -0.154423 -0.447005 0.995836 2 0.096398 0.078057 0.197103 3 0.134049 0.217005 -0.034185 4 0.713961 -0.534098 0.524366 5 -0.131519 0.274340 -0.034568 6 -0.419332 -0.315047 0.575043 7 -0.028145 0.561423 0.040383 8 -0.025016 -0.355029 0.027918 9 0.095659 -0.007578 0.840422 10 -0.051130 0.064158 0.188223 11 0.002985 0.392108 -0.009896 12 -0.319070 -0.070673 0.563641 13 -0.037971 -0.073829 0.277748 14 -0.011934 -0.592782 0.537687 15 0.057293 -0.021527 0.270930 16 0.015254 -0.574594 0.547407 17 0.020810 0.372926 0.473474 18 -0.006104 -0.641597 0.148726 19 -0.031291 0.076687 0.103961 20 0.199903 0.731195 -1.719842 21 0.020717 0.069070 0.108642 22 -0.172388 0.487487 0.212030 23 0.003380 0.054564 0.093112 24 0.001838 0.187022 1.070378 25 0.074664 -0.017446 0.160946 26 0.019315 0.117403 0.086326 27 -0.039833 0.011369 0.140141 28 0.005987 0.081501 0.067141 29 -0.050301 -0.003452 0.651368 30 -0.017735 0.244211 0.045047 31 0.012166 -0.013979 -0.027044 32 0.546964 -0.160644 1.511238 33 -0.001371 -0.013040 -0.029621 34 -0.422357 -0.120370 0.006236 35 0.000218 0.022206 -0.012837 36 0.045619 0.010920 0.250746 37 -0.029356 0.162511 0.071053 38 -0.020177 -0.116857 0.097264 39 0.179432 -0.236323 -0.303698 40 -0.017912 -0.113066 0.027210 41 -0.139753 -0.276669 -0.291050 42 0.031509 -0.138291 0.028149 43 -0.019836 0.046927 0.039296 44 0.174163 0.007210 -0.374822 45 -0.020729 0.225716 0.118266 46 -0.016198 0.747489 -0.262500 47 0.016633 0.034392 0.037730 48 -0.176705 -0.002152 -0.436646 49 0.006911 0.050759 0.457686 50 0.002786 -0.079205 0.238648 51 -0.012055 -0.027567 -0.043839 52 0.041238 -0.086484 0.348874 53 0.005384 -0.105587 -0.192956 54 -0.043236 -0.087839 0.342058 55 -0.009615 0.061384 0.478509 56 0.101020 0.024487 0.060962 57 0.007309 0.061751 0.410083 58 -0.048431 -0.024479 0.130557 59 -0.004326 0.047886 0.363352 60 -0.059009 0.125319 -0.511904 61 -0.012176 0.051219 0.080126 62 -0.025371 -0.008027 -0.083633 63 0.034571 0.050822 0.048939 64 0.022858 -0.037158 0.037894 65 -0.013697 0.046668 0.055499 66 0.009030 -0.024508 -0.027128 67 0.019643 -0.059318 -0.145402 68 -0.000095 0.038293 -0.195971 69 0.005258 -0.104325 -0.139022 70 -0.013911 0.048682 -0.126523 71 -0.021680 -0.089188 -0.143773 72 0.016909 0.034621 -0.129733 73 0.002059 -0.004122 -0.041972 74 0.003228 0.010335 0.000440 75 -0.001872 -0.003911 -0.027231 76 0.001767 0.016996 0.007780 77 0.004285 -0.004593 -0.031466 78 -0.000015 0.012252 0.003719 79 -0.004412 0.012045 0.011238 80 -0.000076 -0.008255 0.025762 81 -0.002466 0.016979 0.012112 82 0.003655 -0.012843 0.032115 83 0.009541 0.015596 0.010357 84 -0.002098 -0.011279 0.032878 85 -0.003049 0.032697 0.095545 86 -0.000305 0.036261 0.071679 87 -0.001413 0.040633 0.096416 88 -0.001516 0.037494 0.076789 89 0.002343 0.033025 0.103240 90 -0.001199 0.036428 0.082533 91 0.001521 -0.028115 -0.105132 92 0.001318 -0.008788 -0.114496 93 -0.001599 -0.028568 -0.111910 94 -0.000957 -0.006326 -0.111048 95 -0.000857 -0.029699 -0.108856 96 -0.000904 -0.004370 -0.110881 97 0.000095 0.022501 0.153877 98 0.000522 0.020565 0.160713 99 0.000637 0.023667 0.154035 100 0.000667 0.021548 0.161224 101 -0.000186 0.022107 0.153034 102 0.000391 0.020727 0.160879 103 0.002491 -0.014362 0.015534 104 0.002548 -0.021491 0.016539 105 -0.001531 -0.014306 0.014627 106 -0.000993 -0.020398 0.014215 107 -0.000587 -0.013090 0.016286 108 -0.000382 -0.019710 0.018512 109 0.000487 -0.169379 -0.168334 110 0.000484 -0.170109 -0.171984 111 -0.000246 -0.168256 -0.168689 112 -0.000251 -0.169406 -0.171971 113 -0.001314 -0.167639 -0.168671 114 -0.001145 -0.170613 -0.172100 115 -0.000905 0.067339 -0.203113 116 -0.001396 0.071615 -0.204501 117 -0.000086 0.066897 -0.201446 118 -0.000741 0.069828 -0.205005 119 0.000694 0.064888 -0.203677 120 0.000274 0.071199 -0.203794 121 -0.000322 0.067674 -0.342187 122 -0.000309 0.066325 -0.338706 123 0.000081 0.068499 -0.336699 124 0.000333 0.067258 -0.335452 125 0.000088 0.067022 -0.350029 126 0.000157 0.065045 -0.350002 127 -0.000054 -0.029895 -0.205489 128 0.000003 -0.030600 -0.207725 129 0.000046 -0.030767 -0.210419 130 -0.000037 -0.031049 -0.209952 131 0.000018 -0.028765 -0.197173 132 -0.000033 -0.028955 -0.196124 133 0.131725 -0.218401 -2.479771 134 0.011855 -0.239608 -2.208805 ---------------------------------------- Tot 0.267703 -0.322166 -0.360958 ---------------------------------------- Max 2.479771 Res 0.281536 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.479771 constrained Stress-tensor-Voigt (kbar): -16.60 -17.20 -9.54 -0.03 0.33 -0.03 (Free)E + p*V (eV/cell) -118036.1797 Target enthalpy (eV/cell) -118083.9864 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 2.443 1.184 0.007 0.213 0.357 0.218 0.053 0.059 0.063 0.060 0.049 0.062 0.060 0.059 134 2.396 1.113 0.009 0.216 0.339 0.221 0.058 0.066 0.067 0.065 0.049 0.064 0.063 0.066 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.701 1.838 -0.024 1.708 1.635 1.765 -0.091 -0.067 -0.089 0.005 0.006 0.005 0.004 0.007 2 6.773 1.848 -0.030 1.689 1.901 1.637 -0.084 -0.144 -0.074 0.007 0.006 0.004 0.006 0.007 3 6.743 1.849 -0.027 1.672 1.892 1.617 -0.077 -0.138 -0.075 0.006 0.006 0.004 0.006 0.007 4 6.663 1.847 -0.020 1.736 1.630 1.679 -0.084 -0.069 -0.079 0.006 0.004 0.004 0.005 0.005 5 6.743 1.849 -0.027 1.671 1.892 1.618 -0.077 -0.138 -0.075 0.006 0.006 0.004 0.006 0.007 6 6.666 1.849 -0.022 1.738 1.626 1.683 -0.084 -0.069 -0.080 0.006 0.005 0.004 0.005 0.005 7 6.783 1.848 -0.031 1.673 1.915 1.660 -0.081 -0.150 -0.078 0.006 0.006 0.004 0.006 0.006 8 6.759 1.848 -0.029 1.664 1.898 1.643 -0.080 -0.140 -0.074 0.006 0.006 0.004 0.006 0.006 9 6.696 1.838 -0.023 1.699 1.643 1.758 -0.089 -0.069 -0.088 0.005 0.006 0.005 0.004 0.007 10 6.773 1.848 -0.030 1.688 1.901 1.637 -0.084 -0.143 -0.073 0.007 0.006 0.004 0.006 0.007 11 6.755 1.851 -0.029 1.666 1.910 1.620 -0.074 -0.140 -0.077 0.006 0.006 0.004 0.006 0.007 12 6.664 1.830 -0.021 1.770 1.696 1.602 -0.090 -0.087 -0.061 0.005 0.005 0.004 0.005 0.005 25 6.799 1.858 -0.041 1.765 1.748 1.741 -0.104 -0.106 -0.096 0.007 0.008 0.006 0.007 0.006 26 6.810 1.858 -0.043 1.753 1.757 1.763 -0.100 -0.108 -0.104 0.006 0.008 0.006 0.008 0.007 27 6.800 1.858 -0.041 1.764 1.750 1.741 -0.104 -0.106 -0.096 0.007 0.008 0.006 0.007 0.006 28 6.811 1.858 -0.043 1.753 1.758 1.764 -0.100 -0.108 -0.104 0.006 0.008 0.006 0.008 0.007 29 6.806 1.857 -0.041 1.779 1.746 1.742 -0.107 -0.105 -0.097 0.007 0.007 0.006 0.007 0.006 30 6.803 1.858 -0.042 1.753 1.740 1.769 -0.100 -0.105 -0.105 0.006 0.007 0.006 0.008 0.007 31 6.807 1.859 -0.042 1.754 1.763 1.748 -0.100 -0.110 -0.100 0.006 0.008 0.006 0.008 0.007 32 6.835 1.864 -0.049 1.788 1.736 1.777 -0.110 -0.103 -0.107 0.008 0.009 0.006 0.009 0.008 33 6.807 1.859 -0.042 1.754 1.763 1.748 -0.100 -0.110 -0.100 0.006 0.008 0.006 0.008 0.007 34 6.852 1.864 -0.051 1.800 1.735 1.790 -0.115 -0.098 -0.113 0.008 0.009 0.006 0.009 0.008 35 6.807 1.859 -0.043 1.755 1.762 1.749 -0.100 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 36 6.805 1.858 -0.042 1.775 1.736 1.756 -0.105 -0.103 -0.102 0.007 0.008 0.006 0.007 0.006 49 6.821 1.854 -0.042 1.767 1.753 1.768 -0.104 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.823 1.854 -0.042 1.771 1.755 1.765 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.832 1.854 -0.043 1.773 1.762 1.769 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.821 1.854 -0.042 1.771 1.752 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.833 1.854 -0.043 1.773 1.764 1.768 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.821 1.854 -0.042 1.771 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.816 1.855 -0.041 1.760 1.759 1.762 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.831 1.855 -0.043 1.767 1.766 1.770 -0.106 -0.108 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.041 1.760 1.758 1.762 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.829 1.855 -0.043 1.768 1.763 1.770 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.821 1.856 -0.042 1.763 1.760 1.764 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.842 1.855 -0.045 1.772 1.771 1.778 -0.109 -0.107 -0.109 0.007 0.008 0.006 0.008 0.007 73 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 74 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.748 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 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 11.194 0.389 0.213 1.970 1.978 1.971 1.982 1.966 0.008 0.007 0.009 0.005 0.008 0.238 0.232 0.220 14 11.174 0.361 0.227 1.961 1.981 1.967 1.974 1.968 0.008 0.006 0.009 0.008 0.008 0.218 0.235 0.242 15 11.191 0.384 0.214 1.969 1.978 1.970 1.982 1.966 0.008 0.007 0.009 0.005 0.008 0.238 0.232 0.221 16 11.173 0.359 0.228 1.961 1.980 1.967 1.974 1.968 0.008 0.006 0.009 0.008 0.008 0.218 0.235 0.242 17 11.216 0.433 0.195 1.974 1.976 1.975 1.984 1.970 0.008 0.008 0.009 0.005 0.006 0.243 0.233 0.196 18 11.185 0.378 0.226 1.959 1.981 1.967 1.974 1.969 0.008 0.006 0.009 0.009 0.008 0.210 0.238 0.243 19 11.147 0.324 0.246 1.949 1.976 1.964 1.974 1.966 0.010 0.008 0.010 0.008 0.010 0.235 0.236 0.231 20 11.216 0.354 0.296 1.979 1.973 1.956 1.974 1.979 0.005 0.008 0.007 0.007 0.005 0.238 0.208 0.227 21 11.147 0.325 0.245 1.949 1.976 1.964 1.974 1.966 0.010 0.008 0.010 0.008 0.010 0.235 0.236 0.231 22 11.196 0.346 0.300 1.979 1.974 1.952 1.975 1.979 0.005 0.008 0.006 0.008 0.005 0.235 0.201 0.224 23 11.139 0.321 0.247 1.950 1.976 1.963 1.973 1.963 0.010 0.008 0.011 0.008 0.011 0.233 0.234 0.231 24 11.232 0.448 0.181 1.979 1.980 1.973 1.981 1.971 0.006 0.006 0.009 0.006 0.007 0.228 0.234 0.225 37 11.197 0.384 0.212 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.225 0.227 0.236 38 11.180 0.358 0.223 1.975 1.979 1.974 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.228 39 11.167 0.311 0.254 1.975 1.980 1.972 1.979 1.974 0.005 0.004 0.006 0.005 0.006 0.223 0.235 0.238 40 11.189 0.369 0.220 1.975 1.979 1.973 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.228 41 11.165 0.305 0.257 1.976 1.980 1.972 1.979 1.973 0.005 0.004 0.006 0.005 0.006 0.225 0.236 0.237 42 11.188 0.368 0.220 1.975 1.979 1.973 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.228 43 11.190 0.372 0.217 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.229 0.224 0.235 44 11.165 0.313 0.250 1.976 1.980 1.973 1.980 1.974 0.006 0.005 0.006 0.005 0.006 0.232 0.234 0.228 45 11.185 0.365 0.221 1.974 1.979 1.974 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.228 0.225 0.235 46 11.121 0.244 0.287 1.973 1.979 1.971 1.980 1.974 0.005 0.005 0.005 0.004 0.005 0.230 0.234 0.226 47 11.188 0.370 0.218 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.229 0.224 0.235 48 11.167 0.318 0.247 1.976 1.980 1.973 1.980 1.974 0.006 0.005 0.006 0.005 0.005 0.232 0.233 0.227 61 11.169 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.233 62 11.172 0.325 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.231 0.233 63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.006 0.231 0.229 0.233 64 11.154 0.311 0.247 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.223 0.231 65 11.169 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.233 66 11.159 0.314 0.246 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.229 68 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.176 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.230 0.229 70 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 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 0.232 0.230 0.229 72 11.173 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.975 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 = 298 MB siesta: ============================== Begin CG move = 8 ============================== outcoor: Atomic coordinates (fractional): 0.48010594 0.45092565 0.38298447 2 1 O 0.48444873 0.91834094 0.37580364 2 2 O 0.98531961 0.16958631 0.37614783 2 3 O 1.01210123 0.66147693 0.38256764 2 4 O 0.64996093 0.16942074 0.37618822 2 5 O 0.62102114 0.66073737 0.38246153 2 6 O 0.81781907 0.41990482 0.37765052 2 7 O 0.81782935 0.92044282 0.37520964 2 8 O 0.15434609 0.44803997 0.38290713 2 9 O 0.15083886 0.91819060 0.37589628 2 10 O 0.31775055 0.16862480 0.37639314 2 11 O 0.32158850 0.65071857 0.38774106 2 12 O 0.65132583 0.33799182 0.36759244 3 13 Zn 0.65063855 0.83957728 0.36509894 3 14 Zn 0.98406517 0.33779329 0.36758676 3 15 Zn 0.98474459 0.83955650 0.36512100 3 16 Zn 0.31748522 0.33388406 0.36651051 3 17 Zn 0.31776896 0.84361757 0.36592404 3 18 Zn 0.48466318 0.08541556 0.36567641 3 19 Zn 0.49200208 0.57680258 0.35622966 3 20 Zn 0.15077681 0.08538704 0.36569452 3 21 Zn 0.14616839 0.57710095 0.35551960 3 22 Zn 0.81764836 0.08775302 0.36567107 3 23 Zn 0.81757055 0.58591339 0.36527264 3 24 Zn 0.64866460 0.33280341 0.32398503 2 25 O 0.65046083 0.82595440 0.32287041 2 26 O 0.98653765 0.33271242 0.32398481 2 27 O 0.98482527 0.82618615 0.32293682 2 28 O 0.31784957 0.33317242 0.32297114 2 29 O 0.31776489 0.82319676 0.32396925 2 30 O 0.48399761 0.08070349 0.32223225 2 31 O 0.48042570 0.58087344 0.31384436 2 32 O 0.15145606 0.08061676 0.32227088 2 33 O 0.15499132 0.58113228 0.31647042 2 34 O 0.81763448 0.08095994 0.32219399 2 35 O 0.81739332 0.58275018 0.32336765 2 36 O 0.81780749 0.41095560 0.30946297 3 37 Zn 0.81780505 0.91378804 0.30931065 3 38 Zn 0.14946182 0.40862156 0.30835528 3 39 Zn 0.15174345 0.91330396 0.30947192 3 40 Zn 0.48574253 0.40785955 0.30821532 3 41 Zn 0.48364535 0.91337514 0.30946629 3 42 Zn 0.65104871 0.16358648 0.30887030 3 43 Zn 0.65508953 0.66549275 0.30714498 3 44 Zn 0.31777642 0.16189057 0.30832535 3 45 Zn 0.31699185 0.66776133 0.30615923 3 46 Zn 0.98440414 0.16366765 0.30896820 3 47 Zn 0.98101171 0.66525501 0.30743922 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 0.16098548 0.58121402 0.40833702 1 133 Al 0.46662493 0.58243147 0.40772033 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 -7.5699 D Electric field for dipole correction = -0.000000 0.000000 0.002092 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118085.9987 -118084.3732 -118084.4502 0.5885 -4.6182 Dipole moment in unit cell = -0.0000 0.0000 25.0425 D Electric field for dipole correction = 0.000000 -0.000000 -0.006922 Ry/Bohr/e siesta: 2 -118212.4873 -118072.0764 -118072.0764 3.2357 -1.4909 Dipole moment in unit cell = 0.0000 -0.0000 -6.4641 D Electric field for dipole correction = -0.000000 0.000000 0.001787 Ry/Bohr/e siesta: 3 -118084.8918 -118084.3615 -118084.5435 0.4798 -4.6491 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: 4 -118085.3861 -118084.0116 -118084.0235 1.0439 -4.3894 Dipole moment in unit cell = 0.0000 -0.0000 -3.4957 D Electric field for dipole correction = -0.000000 0.000000 0.000966 Ry/Bohr/e siesta: 5 -118084.8301 -118084.0626 -118084.1444 0.7802 -4.4525 Dipole moment in unit cell = 0.0000 -0.0000 -4.6322 D Electric field for dipole correction = -0.000000 0.000000 0.001280 Ry/Bohr/e siesta: 6 -118084.3175 -118084.2140 -118084.3325 0.1820 -4.6454 Dipole moment in unit cell = 0.0000 -0.0000 -4.9247 D Electric field for dipole correction = -0.000000 0.000000 0.001361 Ry/Bohr/e siesta: 7 -118084.2462 -118084.2497 -118084.3336 0.1313 -4.7015 Dipole moment in unit cell = 0.0000 -0.0000 -5.2403 D Electric field for dipole correction = -0.000000 0.000000 0.001448 Ry/Bohr/e siesta: 8 -118084.2241 -118084.2835 -118084.3686 0.1568 -4.7439 Dipole moment in unit cell = 0.0000 -0.0000 -5.2793 D Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e siesta: 9 -118084.2369 -118084.2864 -118084.3638 0.1840 -4.7472 Dipole moment in unit cell = 0.0000 -0.0000 -5.2143 D Electric field for dipole correction = -0.000000 0.000000 0.001441 Ry/Bohr/e siesta: 10 -118084.2227 -118084.2783 -118084.3477 0.1736 -4.7546 Dipole moment in unit cell = 0.0000 -0.0000 -4.6364 D Electric field for dipole correction = -0.000000 0.000000 0.001282 Ry/Bohr/e siesta: 11 -118084.1874 -118084.1938 -118084.2651 0.0840 -4.7747 Dipole moment in unit cell = 0.0000 -0.0000 -4.4339 D Electric field for dipole correction = -0.000000 0.000000 0.001226 Ry/Bohr/e siesta: 12 -118084.2303 -118084.1726 -118084.2490 0.0811 -4.7293 Dipole moment in unit cell = 0.0000 -0.0000 -4.4429 D Electric field for dipole correction = -0.000000 0.000000 0.001228 Ry/Bohr/e siesta: 13 -118084.2279 -118084.1736 -118084.2478 0.0801 -4.7321 Dipole moment in unit cell = 0.0000 -0.0000 -4.4981 D Electric field for dipole correction = -0.000000 0.000000 0.001243 Ry/Bohr/e siesta: 14 -118084.1585 -118084.1441 -118084.2182 0.0639 -4.7703 Dipole moment in unit cell = 0.0000 -0.0000 -4.3936 D Electric field for dipole correction = -0.000000 0.000000 0.001214 Ry/Bohr/e siesta: 15 -118084.1430 -118084.0719 -118084.1493 0.0611 -4.7707 Dipole moment in unit cell = 0.0000 -0.0000 -4.5135 D Electric field for dipole correction = -0.000000 0.000000 0.001248 Ry/Bohr/e siesta: 16 -118084.1290 -118084.0791 -118084.1586 0.0581 -4.7542 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: 17 -118084.1304 -118084.0585 -118084.1399 0.0599 -4.7347 Dipole moment in unit cell = 0.0000 -0.0000 -4.6211 D Electric field for dipole correction = -0.000000 0.000000 0.001277 Ry/Bohr/e siesta: 18 -118084.1364 -118084.0171 -118084.0989 0.0580 -4.7267 Dipole moment in unit cell = 0.0000 -0.0000 -4.9969 D Electric field for dipole correction = -0.000000 0.000000 0.001381 Ry/Bohr/e siesta: 19 -118084.1148 -118084.0216 -118084.0988 0.0704 -4.7161 Dipole moment in unit cell = 0.0000 -0.0000 -4.9040 D Electric field for dipole correction = -0.000000 0.000000 0.001355 Ry/Bohr/e siesta: 20 -118084.1062 -118084.0201 -118084.1021 0.0400 -4.7419 Dipole moment in unit cell = 0.0000 -0.0000 -4.7650 D Electric field for dipole correction = -0.000000 0.000000 0.001317 Ry/Bohr/e siesta: 21 -118084.1015 -118083.9897 -118084.0708 0.0351 -4.7761 Dipole moment in unit cell = 0.0000 -0.0000 -4.8067 D Electric field for dipole correction = -0.000000 0.000000 0.001329 Ry/Bohr/e siesta: 22 -118084.1091 -118083.9907 -118084.0728 0.0471 -4.7957 Dipole moment in unit cell = 0.0000 -0.0000 -4.7108 D Electric field for dipole correction = -0.000000 0.000000 0.001302 Ry/Bohr/e siesta: 23 -118084.1057 -118083.9775 -118084.0544 0.0309 -4.7850 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: 24 -118084.1035 -118084.0091 -118084.0902 0.0339 -4.8008 Dipole moment in unit cell = 0.0000 -0.0000 -4.6691 D Electric field for dipole correction = -0.000000 0.000000 0.001291 Ry/Bohr/e siesta: 25 -118084.0999 -118084.0088 -118084.0881 0.0397 -4.7932 Dipole moment in unit cell = 0.0000 -0.0000 -4.6847 D Electric field for dipole correction = -0.000000 0.000000 0.001295 Ry/Bohr/e siesta: 26 -118084.0988 -118084.0104 -118084.0940 0.0343 -4.7956 Dipole moment in unit cell = 0.0000 -0.0000 -4.8307 D Electric field for dipole correction = -0.000000 0.000000 0.001335 Ry/Bohr/e siesta: 27 -118084.0932 -118084.0329 -118084.1161 0.0570 -4.7823 Dipole moment in unit cell = 0.0000 -0.0000 -4.8038 D Electric field for dipole correction = -0.000000 0.000000 0.001328 Ry/Bohr/e siesta: 28 -118084.0922 -118084.0452 -118084.1289 0.0556 -4.7820 Dipole moment in unit cell = 0.0000 -0.0000 -4.8832 D Electric field for dipole correction = -0.000000 0.000000 0.001350 Ry/Bohr/e siesta: 29 -118084.0919 -118084.0581 -118084.1417 0.0221 -4.7791 Dipole moment in unit cell = 0.0000 -0.0000 -4.8827 D Electric field for dipole correction = -0.000000 0.000000 0.001350 Ry/Bohr/e siesta: 30 -118084.0903 -118084.0727 -118084.1536 0.0311 -4.7776 Dipole moment in unit cell = 0.0000 -0.0000 -4.8895 D Electric field for dipole correction = -0.000000 0.000000 0.001351 Ry/Bohr/e siesta: 31 -118084.0904 -118084.0721 -118084.1542 0.0311 -4.7765 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: 32 -118084.0903 -118084.0748 -118084.1568 0.0262 -4.7775 Dipole moment in unit cell = 0.0000 -0.0000 -4.8961 D Electric field for dipole correction = -0.000000 0.000000 0.001353 Ry/Bohr/e siesta: 33 -118084.0903 -118084.0775 -118084.1594 0.0107 -4.7790 Dipole moment in unit cell = 0.0000 -0.0000 -4.9100 D Electric field for dipole correction = -0.000000 0.000000 0.001357 Ry/Bohr/e siesta: 34 -118084.0908 -118084.0802 -118084.1618 0.0089 -4.7809 Dipole moment in unit cell = 0.0000 -0.0000 -4.8699 D Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e siesta: 35 -118084.0904 -118084.0713 -118084.1520 0.0125 -4.7818 Dipole moment in unit cell = 0.0000 -0.0000 -4.8659 D Electric field for dipole correction = -0.000000 0.000000 0.001345 Ry/Bohr/e siesta: 36 -118084.0903 -118084.0794 -118084.1607 0.0051 -4.7852 Dipole moment in unit cell = 0.0000 -0.0000 -4.8748 D Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e siesta: 37 -118084.0901 -118084.0824 -118084.1632 0.0057 -4.7834 Dipole moment in unit cell = 0.0000 -0.0000 -4.8743 D Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e siesta: 38 -118084.0901 -118084.0837 -118084.1646 0.0043 -4.7834 Dipole moment in unit cell = 0.0000 -0.0000 -4.8689 D Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e siesta: 39 -118084.0900 -118084.0850 -118084.1659 0.0021 -4.7828 Dipole moment in unit cell = 0.0000 -0.0000 -4.8690 D Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e siesta: 40 -118084.0899 -118084.0857 -118084.1665 0.0024 -4.7826 Dipole moment in unit cell = 0.0000 -0.0000 -4.8679 D Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e siesta: 41 -118084.0900 -118084.0864 -118084.1672 0.0024 -4.7825 Dipole moment in unit cell = 0.0000 -0.0000 -4.8687 D Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e siesta: 42 -118084.0900 -118084.0848 -118084.1656 0.0021 -4.7819 Dipole moment in unit cell = 0.0000 -0.0000 -4.8680 D Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e siesta: 43 -118084.0901 -118084.0839 -118084.1646 0.0011 -4.7817 Dipole moment in unit cell = 0.0000 -0.0000 -4.8680 D Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e siesta: 44 -118084.0900 -118084.0850 -118084.1657 0.0015 -4.7820 Dipole moment in unit cell = 0.0000 -0.0000 -4.8700 D Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e siesta: 45 -118084.0900 -118084.0859 -118084.1667 0.0013 -4.7820 Dipole moment in unit cell = 0.0000 -0.0000 -4.8725 D Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e siesta: 46 -118084.0900 -118084.0867 -118084.1675 0.0007 -4.7817 Dipole moment in unit cell = 0.0000 -0.0000 -4.8687 D Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e siesta: 47 -118084.0900 -118084.0872 -118084.1680 0.0011 -4.7823 Dipole moment in unit cell = 0.0000 -0.0000 -4.8688 D Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e siesta: 48 -118084.0899 -118084.0872 -118084.1681 0.0011 -4.7823 Dipole moment in unit cell = 0.0000 -0.0000 -4.8734 D Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e siesta: 49 -118084.0899 -118084.0894 -118084.1702 0.0006 -4.7819 Dipole moment in unit cell = 0.0000 -0.0000 -4.8733 D Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e siesta: 50 -118084.0899 -118084.0895 -118084.1704 0.0006 -4.7819 Dipole moment in unit cell = 0.0000 -0.0000 -4.8731 D Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e siesta: 51 -118084.0899 -118084.0898 -118084.1706 0.0005 -4.7819 Dipole moment in unit cell = 0.0000 -0.0000 -4.8731 D Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e siesta: 52 -118084.0900 -118084.0899 -118084.1707 0.0004 -4.7819 Dipole moment in unit cell = 0.0000 -0.0000 -4.8715 D Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e siesta: E_KS(eV) = -118084.0902 siesta: Atomic forces (eV/Ang): 1 -0.250633 -1.480353 0.586952 2 0.091004 0.036403 0.162457 3 0.163644 0.301627 -0.058705 4 0.686656 -0.450665 0.131075 5 -0.159012 0.383876 -0.061029 6 -0.289808 -0.166916 0.214763 7 -0.042710 0.803683 -0.020625 8 -0.035037 -0.484112 -0.001312 9 0.212218 -0.565557 0.381103 10 -0.032388 0.024757 0.146181 11 0.004355 0.519831 -0.028618 12 -0.694899 0.282696 0.431512 13 0.030522 -0.200676 0.329169 14 0.003987 -0.597132 0.704922 15 0.007099 -0.109923 0.324586 16 0.000420 -0.581438 0.713668 17 0.008616 0.416524 0.491076 18 -0.016142 -0.370755 0.246294 19 -0.030166 0.132055 0.140373 20 0.361059 1.129599 -2.047252 21 0.014775 0.121507 0.147112 22 -0.386269 0.761640 0.245231 23 0.005219 0.076501 0.132277 24 0.010432 -0.008445 1.304191 25 0.118955 -0.034309 0.207236 26 0.030450 0.182630 0.076378 27 -0.071216 0.003449 0.180426 28 0.005828 0.134743 0.050509 29 -0.066504 -0.010952 0.795151 30 -0.025287 0.357125 0.040088 31 0.015433 -0.012994 -0.033202 32 0.813043 -0.277865 2.262077 33 -0.002011 -0.012463 -0.037860 34 -0.657858 -0.245425 0.561660 35 0.000087 0.036716 -0.018712 36 0.058501 -0.012343 0.258299 37 -0.039292 0.205445 0.097436 38 -0.036206 -0.156926 0.137806 39 0.241643 -0.360088 -0.384729 40 -0.012499 -0.161029 0.047321 41 -0.178691 -0.393307 -0.333069 42 0.031320 -0.192047 0.052794 43 -0.024192 0.055646 0.048049 44 0.201960 0.023417 -0.183270 45 -0.024802 0.281848 0.143937 46 0.014071 1.006978 -0.282984 47 0.021559 0.037936 0.050840 48 -0.239169 0.008167 -0.343009 49 0.010849 0.063508 0.488057 50 0.004766 -0.091083 0.257273 51 -0.016637 -0.065539 -0.128312 52 0.035374 -0.092432 0.361078 53 0.006574 -0.182588 -0.340016 54 -0.039430 -0.091556 0.351493 55 -0.008061 0.067982 0.493728 56 0.163069 0.053343 -0.091134 57 0.007338 0.070926 0.422614 58 -0.081965 -0.013411 0.036892 59 -0.005993 0.059470 0.386546 60 -0.088373 0.181454 -0.809610 61 -0.013115 0.055433 0.065739 62 -0.032663 -0.009231 -0.133143 63 0.038125 0.051370 0.033102 64 0.005593 -0.043912 0.061251 65 -0.016362 0.047022 0.039611 66 0.034402 -0.025806 -0.036529 67 0.028745 -0.051376 -0.180349 68 0.000796 0.023825 -0.224400 69 0.014706 -0.111907 -0.168010 70 -0.010966 0.060572 -0.157657 71 -0.040527 -0.092267 -0.170458 72 0.013145 0.037585 -0.158851 73 0.002494 -0.004843 -0.032139 74 0.004945 0.007939 0.013993 75 -0.002053 -0.003533 -0.017021 76 0.005131 0.015714 0.015556 77 0.004008 -0.004328 -0.020800 78 -0.005190 0.009881 0.013804 79 -0.006437 0.011340 0.016353 80 -0.000357 -0.004171 0.028187 81 -0.004841 0.017957 0.023375 82 0.002921 -0.014202 0.043588 83 0.013985 0.016062 0.018452 84 -0.001063 -0.011007 0.041648 85 -0.002902 0.032034 0.090462 86 0.001186 0.036982 0.063691 87 -0.001012 0.041542 0.091028 88 -0.000452 0.039766 0.075988 89 0.001776 0.033185 0.098620 90 -0.003750 0.037449 0.076675 91 0.003312 -0.027907 -0.110104 92 0.004244 -0.010193 -0.118537 93 -0.002563 -0.029246 -0.118910 94 -0.001873 -0.006613 -0.115873 95 -0.001702 -0.028917 -0.111926 96 -0.002908 -0.005939 -0.114569 97 -0.000031 0.022328 0.155523 98 0.000280 0.020199 0.161743 99 0.000563 0.023864 0.156407 100 0.000267 0.021666 0.163522 101 0.000005 0.022145 0.155070 102 0.001022 0.020682 0.162719 103 0.002683 -0.014521 0.017565 104 0.002734 -0.021631 0.018385 105 -0.001311 -0.014787 0.016044 106 -0.000592 -0.020431 0.015115 107 -0.000981 -0.013491 0.017987 108 -0.000983 -0.019725 0.019752 109 0.000281 -0.169252 -0.168875 110 0.000197 -0.169884 -0.172321 111 0.000119 -0.168039 -0.169293 112 0.000199 -0.169111 -0.172523 113 -0.001462 -0.167284 -0.169246 114 -0.001291 -0.170281 -0.172932 115 -0.000715 0.067245 -0.203711 116 -0.001165 0.071444 -0.205019 117 -0.000399 0.066773 -0.201839 118 -0.001107 0.069616 -0.205307 119 0.000821 0.064733 -0.203875 120 0.000414 0.070902 -0.203638 121 -0.000253 0.067616 -0.342133 122 -0.000217 0.066313 -0.338674 123 0.000143 0.068403 -0.336530 124 0.000381 0.067287 -0.335306 125 -0.000011 0.066984 -0.349920 126 0.000022 0.065062 -0.349931 127 -0.000046 -0.029887 -0.205494 128 0.000009 -0.030579 -0.207763 129 0.000051 -0.030750 -0.210406 130 -0.000033 -0.031005 -0.209987 131 0.000006 -0.028752 -0.197173 132 -0.000044 -0.028922 -0.196164 133 -0.122680 0.219036 -2.522684 134 0.544624 0.162135 -1.966183 ---------------------------------------- Tot 0.275853 0.515512 -0.598066 ---------------------------------------- Max 2.522684 Res 0.322406 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.522684 constrained Stress-tensor-Voigt (kbar): -16.89 -17.54 -9.24 0.05 0.04 -0.09 (Free)E + p*V (eV/cell) -118036.0122 Target enthalpy (eV/cell) -118084.1710 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 2.369 1.063 0.011 0.216 0.346 0.219 0.062 0.056 0.073 0.071 0.050 0.068 0.064 0.068 134 2.306 0.986 0.014 0.220 0.323 0.220 0.067 0.063 0.076 0.076 0.050 0.070 0.068 0.075 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.719 1.835 -0.028 1.744 1.628 1.772 -0.103 -0.068 -0.089 0.005 0.006 0.005 0.004 0.007 2 6.774 1.849 -0.031 1.686 1.905 1.634 -0.083 -0.144 -0.073 0.007 0.006 0.004 0.006 0.007 3 6.744 1.849 -0.027 1.673 1.895 1.616 -0.076 -0.138 -0.075 0.006 0.006 0.004 0.006 0.007 4 6.651 1.839 -0.015 1.743 1.609 1.680 -0.082 -0.065 -0.079 0.005 0.004 0.003 0.005 0.004 5 6.744 1.850 -0.027 1.672 1.895 1.616 -0.076 -0.138 -0.075 0.006 0.006 0.004 0.006 0.007 6 6.655 1.843 -0.018 1.746 1.604 1.685 -0.084 -0.064 -0.080 0.005 0.004 0.004 0.005 0.005 7 6.783 1.849 -0.032 1.674 1.920 1.651 -0.081 -0.151 -0.076 0.006 0.006 0.004 0.006 0.006 8 6.758 1.849 -0.029 1.662 1.901 1.640 -0.079 -0.140 -0.074 0.006 0.006 0.004 0.006 0.006 9 6.707 1.832 -0.023 1.728 1.634 1.764 -0.098 -0.069 -0.088 0.005 0.006 0.005 0.004 0.007 10 6.773 1.850 -0.031 1.685 1.905 1.634 -0.083 -0.143 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.755 1.851 -0.029 1.655 1.919 1.623 -0.073 -0.141 -0.078 0.006 0.006 0.004 0.006 0.007 12 6.668 1.824 -0.019 1.782 1.671 1.621 -0.089 -0.086 -0.060 0.005 0.005 0.003 0.006 0.004 25 6.799 1.858 -0.041 1.767 1.748 1.738 -0.104 -0.105 -0.095 0.007 0.008 0.006 0.007 0.006 26 6.811 1.858 -0.043 1.753 1.756 1.765 -0.100 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.800 1.859 -0.041 1.766 1.751 1.738 -0.104 -0.106 -0.095 0.007 0.008 0.006 0.007 0.006 28 6.812 1.858 -0.043 1.753 1.758 1.766 -0.100 -0.108 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.799 1.857 -0.040 1.780 1.738 1.738 -0.107 -0.104 -0.095 0.007 0.007 0.006 0.007 0.006 30 6.804 1.859 -0.042 1.752 1.741 1.773 -0.100 -0.105 -0.106 0.006 0.007 0.006 0.008 0.007 31 6.808 1.859 -0.043 1.752 1.769 1.748 -0.100 -0.110 -0.100 0.006 0.008 0.006 0.008 0.006 32 6.820 1.868 -0.048 1.785 1.717 1.772 -0.107 -0.102 -0.104 0.008 0.009 0.006 0.009 0.008 33 6.808 1.859 -0.043 1.752 1.768 1.748 -0.100 -0.110 -0.100 0.006 0.008 0.006 0.008 0.006 34 6.847 1.867 -0.052 1.802 1.722 1.790 -0.115 -0.097 -0.112 0.008 0.010 0.007 0.009 0.008 35 6.809 1.860 -0.043 1.753 1.767 1.749 -0.100 -0.111 -0.100 0.006 0.008 0.006 0.008 0.007 36 6.802 1.858 -0.042 1.780 1.726 1.756 -0.106 -0.101 -0.102 0.007 0.008 0.006 0.007 0.006 49 6.821 1.854 -0.042 1.768 1.752 1.769 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.824 1.854 -0.042 1.771 1.755 1.765 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.834 1.854 -0.043 1.775 1.762 1.770 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.821 1.854 -0.042 1.771 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.834 1.855 -0.044 1.775 1.765 1.768 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.822 1.854 -0.042 1.771 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.817 1.855 -0.042 1.760 1.760 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.834 1.855 -0.044 1.770 1.767 1.772 -0.107 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.041 1.760 1.759 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.832 1.855 -0.043 1.770 1.763 1.772 -0.107 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.821 1.856 -0.042 1.763 1.759 1.766 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.846 1.855 -0.045 1.774 1.773 1.780 -0.110 -0.107 -0.110 0.007 0.009 0.006 0.009 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 1.765 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.854 -0.043 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 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 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.042 1.766 1.749 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 1.788 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 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 11.201 0.398 0.210 1.970 1.979 1.972 1.982 1.967 0.008 0.007 0.008 0.005 0.007 0.239 0.233 0.217 14 11.184 0.374 0.222 1.962 1.981 1.969 1.974 1.969 0.008 0.006 0.009 0.008 0.008 0.216 0.235 0.243 15 11.199 0.393 0.212 1.970 1.978 1.972 1.982 1.967 0.008 0.007 0.008 0.005 0.007 0.239 0.233 0.218 16 11.183 0.371 0.223 1.962 1.981 1.969 1.974 1.969 0.008 0.006 0.009 0.008 0.008 0.216 0.235 0.244 17 11.232 0.459 0.186 1.976 1.977 1.976 1.985 1.970 0.008 0.008 0.009 0.004 0.006 0.243 0.233 0.193 18 11.190 0.385 0.228 1.960 1.981 1.969 1.973 1.967 0.008 0.006 0.009 0.009 0.008 0.205 0.237 0.244 19 11.150 0.326 0.245 1.949 1.976 1.966 1.974 1.967 0.009 0.008 0.010 0.008 0.010 0.235 0.236 0.231 20 11.253 0.408 0.277 1.980 1.972 1.957 1.974 1.980 0.005 0.008 0.007 0.008 0.005 0.237 0.212 0.224 21 11.150 0.326 0.244 1.949 1.976 1.966 1.974 1.967 0.009 0.008 0.010 0.008 0.010 0.235 0.236 0.231 22 11.224 0.396 0.283 1.981 1.974 1.950 1.975 1.981 0.004 0.009 0.007 0.008 0.004 0.232 0.200 0.220 23 11.141 0.322 0.246 1.950 1.976 1.964 1.973 1.964 0.010 0.008 0.010 0.008 0.010 0.234 0.234 0.231 24 11.251 0.478 0.169 1.980 1.981 1.973 1.981 1.972 0.006 0.007 0.009 0.006 0.006 0.226 0.233 0.224 37 11.200 0.389 0.210 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.236 38 11.183 0.362 0.221 1.975 1.979 1.974 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.227 0.227 39 11.167 0.302 0.260 1.976 1.980 1.972 1.979 1.974 0.005 0.004 0.005 0.005 0.006 0.222 0.238 0.238 40 11.193 0.372 0.218 1.975 1.979 1.974 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.227 0.227 41 11.165 0.297 0.264 1.976 1.979 1.971 1.979 1.973 0.005 0.004 0.005 0.005 0.006 0.226 0.238 0.237 42 11.191 0.371 0.219 1.975 1.979 1.974 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.227 43 11.192 0.375 0.216 1.974 1.980 1.975 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.229 0.225 0.235 44 11.165 0.306 0.255 1.976 1.980 1.972 1.980 1.975 0.006 0.005 0.006 0.004 0.005 0.232 0.236 0.228 45 11.188 0.369 0.219 1.974 1.980 1.974 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.227 0.225 0.236 46 11.111 0.220 0.301 1.972 1.978 1.969 1.980 1.974 0.005 0.004 0.005 0.004 0.005 0.230 0.237 0.225 47 11.190 0.372 0.217 1.974 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.229 0.225 0.235 48 11.167 0.311 0.252 1.976 1.980 1.972 1.980 1.975 0.006 0.005 0.006 0.004 0.005 0.233 0.235 0.226 61 11.169 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.233 62 11.172 0.324 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.232 63 11.168 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.233 64 11.150 0.308 0.248 1.976 1.980 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.222 0.230 65 11.169 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.233 66 11.156 0.311 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.225 0.231 67 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.230 68 11.177 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.230 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 0.232 0.230 0.228 70 11.173 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 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 0.232 0.230 0.229 72 11.173 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.975 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 = 305 MB siesta: ============================== Begin CG move = 9 ============================== outcoor: Atomic coordinates (fractional): 0.48008146 0.45061488 0.38293275 2 1 O 0.48443213 0.91833378 0.37579019 2 2 O 0.98531497 0.16959081 0.37614475 2 3 O 1.01181014 0.66156846 0.38249191 2 4 O 0.64996608 0.16942889 0.37618493 2 5 O 0.62133274 0.66083763 0.38238606 2 6 O 0.81781592 0.41993356 0.37763496 2 7 O 0.81782665 0.92044190 0.37520190 2 8 O 0.15437738 0.44776126 0.38285580 2 9 O 0.15085629 0.91818593 0.37588291 2 10 O 0.31775049 0.16860831 0.37638948 2 11 O 0.32154442 0.65084187 0.38764876 2 12 O 0.65132132 0.33798437 0.36759317 3 13 Zn 0.65064759 0.83958255 0.36510395 3 14 Zn 0.98407042 0.33778962 0.36758762 3 15 Zn 0.98473550 0.83956066 0.36512636 3 16 Zn 0.31748488 0.33382737 0.36648173 3 17 Zn 0.31776694 0.84349676 0.36594017 3 18 Zn 0.48466379 0.08542901 0.36567723 3 19 Zn 0.49195129 0.57689420 0.35627164 3 20 Zn 0.15077603 0.08540035 0.36569533 3 21 Zn 0.14618593 0.57718955 0.35558041 3 22 Zn 0.81764839 0.08775726 0.36567168 3 23 Zn 0.81757231 0.58590229 0.36527489 3 24 Zn 0.64868172 0.33277567 0.32398364 2 25 O 0.65046638 0.82599091 0.32286637 2 26 O 0.98652245 0.33268736 0.32398357 2 27 O 0.98482156 0.82622043 0.32293272 2 28 O 0.31784799 0.33313226 0.32295960 2 29 O 0.31776372 0.82323847 0.32396751 2 30 O 0.48400218 0.08070492 0.32223265 2 31 O 0.48045959 0.58087160 0.31394859 2 32 O 0.15145254 0.08061808 0.32227119 2 33 O 0.15495774 0.58112660 0.31654193 2 34 O 0.81763411 0.08096242 0.32219481 2 35 O 0.81739535 0.58272499 0.32335756 2 36 O 0.81780611 0.41096326 0.30946595 3 37 Zn 0.81780417 0.91378066 0.30931218 3 38 Zn 0.14946638 0.40866039 0.30836497 3 39 Zn 0.15174807 0.91329499 0.30947390 3 40 Zn 0.48574061 0.40790725 0.30822675 3 41 Zn 0.48364040 0.91336557 0.30946855 3 42 Zn 0.65104838 0.16359294 0.30887125 3 43 Zn 0.65504721 0.66546415 0.30716230 3 44 Zn 0.31777579 0.16189566 0.30832697 3 45 Zn 0.31699975 0.66771413 0.30617746 3 46 Zn 0.98440437 0.16367353 0.30896950 3 47 Zn 0.98104505 0.66522874 0.30745418 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 0.16097673 0.58133827 0.40837927 1 133 Al 0.46666540 0.58255329 0.40775697 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 -4.6939 D Electric field for dipole correction = -0.000000 0.000000 0.001297 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118084.0991 -118084.0594 -118084.1402 0.0495 -4.7809 Dipole moment in unit cell = 0.0000 -0.0000 -11.0649 D Electric field for dipole correction = -0.000000 0.000000 0.003058 Ry/Bohr/e siesta: 2 -118086.4691 -118083.8198 -118083.9023 0.4540 -4.1756 Dipole moment in unit cell = 0.0000 -0.0000 -5.2773 D Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e siesta: 3 -118084.1185 -118084.0565 -118084.0578 0.0549 -4.7441 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: 4 -118084.0915 -118084.0590 -118084.1260 0.0395 -4.7720 Dipole moment in unit cell = 0.0000 -0.0000 -4.9351 D Electric field for dipole correction = -0.000000 0.000000 0.001364 Ry/Bohr/e siesta: 5 -118084.0915 -118084.0589 -118084.1396 0.0392 -4.7718 Dipole moment in unit cell = 0.0000 -0.0000 -4.9349 D Electric field for dipole correction = -0.000000 0.000000 0.001364 Ry/Bohr/e siesta: 6 -118084.0914 -118084.0601 -118084.1406 0.0365 -4.7769 Dipole moment in unit cell = 0.0000 -0.0000 -4.8625 D Electric field for dipole correction = -0.000000 0.000000 0.001344 Ry/Bohr/e siesta: 7 -118084.0905 -118084.0625 -118084.1424 0.0343 -4.7878 Dipole moment in unit cell = 0.0000 -0.0000 -4.9390 D Electric field for dipole correction = -0.000000 0.000000 0.001365 Ry/Bohr/e siesta: 8 -118084.0939 -118084.0663 -118084.1473 0.0259 -4.7864 Dipole moment in unit cell = 0.0000 -0.0000 -4.8717 D Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e siesta: 9 -118084.0898 -118084.0715 -118084.1497 0.0230 -4.7893 Dipole moment in unit cell = 0.0000 -0.0000 -4.8938 D Electric field for dipole correction = -0.000000 0.000000 0.001353 Ry/Bohr/e siesta: 10 -118084.0901 -118084.0719 -118084.1536 0.0218 -4.7873 Dipole moment in unit cell = 0.0000 -0.0000 -4.9118 D Electric field for dipole correction = -0.000000 0.000000 0.001358 Ry/Bohr/e siesta: 11 -118084.0908 -118084.0790 -118084.1601 0.0122 -4.7864 Dipole moment in unit cell = 0.0000 -0.0000 -4.8983 D Electric field for dipole correction = -0.000000 0.000000 0.001354 Ry/Bohr/e siesta: 12 -118084.0904 -118084.0818 -118084.1622 0.0091 -4.7872 Dipole moment in unit cell = 0.0000 -0.0000 -4.9091 D Electric field for dipole correction = -0.000000 0.000000 0.001357 Ry/Bohr/e siesta: 13 -118084.0900 -118084.0856 -118084.1664 0.0046 -4.7833 Dipole moment in unit cell = 0.0000 -0.0000 -4.9003 D Electric field for dipole correction = -0.000000 0.000000 0.001354 Ry/Bohr/e siesta: 14 -118084.0900 -118084.0877 -118084.1686 0.0022 -4.7836 Dipole moment in unit cell = 0.0000 -0.0000 -4.8959 D Electric field for dipole correction = -0.000000 0.000000 0.001353 Ry/Bohr/e siesta: 15 -118084.0900 -118084.0885 -118084.1695 0.0014 -4.7835 Dipole moment in unit cell = 0.0000 -0.0000 -4.8876 D Electric field for dipole correction = -0.000000 0.000000 0.001351 Ry/Bohr/e siesta: 16 -118084.0901 -118084.0893 -118084.1704 0.0006 -4.7843 Dipole moment in unit cell = 0.0000 -0.0000 -4.8874 D Electric field for dipole correction = -0.000000 0.000000 0.001351 Ry/Bohr/e siesta: 17 -118084.0900 -118084.0894 -118084.1704 0.0003 -4.7840 Dipole moment in unit cell = 0.0000 -0.0000 -4.8861 D Electric field for dipole correction = -0.000000 0.000000 0.001351 Ry/Bohr/e siesta: E_KS(eV) = -118084.0896 siesta: Atomic forces (eV/Ang): 1 -0.248993 -1.415109 0.614410 2 0.091173 0.039129 0.164855 3 0.162449 0.297292 -0.057408 4 0.687846 -0.453911 0.153115 5 -0.157790 0.378344 -0.059857 6 -0.299082 -0.171891 0.236866 7 -0.042302 0.791468 -0.017778 8 -0.034586 -0.477666 0.000022 9 0.207406 -0.517093 0.407010 10 -0.033326 0.027190 0.148795 11 0.004088 0.513521 -0.027750 12 -0.672933 0.270455 0.427369 13 0.027057 -0.193910 0.327249 14 0.003120 -0.598625 0.698765 15 0.009983 -0.104383 0.322470 16 0.001703 -0.583466 0.701206 17 0.009339 0.414214 0.485926 18 -0.015299 -0.385312 0.239384 19 -0.030197 0.130018 0.138505 20 0.354543 1.117528 -2.025785 21 0.015025 0.119544 0.145078 22 -0.376438 0.751959 0.220983 23 0.005135 0.075219 0.130143 24 0.010083 0.001567 1.294470 25 0.116518 -0.034258 0.204873 26 0.030105 0.179793 0.077236 27 -0.069452 0.003336 0.178542 28 0.005844 0.132279 0.051373 29 -0.065653 -0.011435 0.788083 30 -0.024822 0.351790 0.040590 31 0.015391 -0.013032 -0.033317 32 0.802677 -0.278102 2.224587 33 -0.002131 -0.012505 -0.037732 34 -0.647767 -0.240883 0.545889 35 0.000067 0.035947 -0.018653 36 0.057882 -0.011193 0.258263 37 -0.038812 0.203841 0.096234 38 -0.035641 -0.155441 0.136060 39 0.239250 -0.351281 -0.377818 40 -0.012691 -0.159414 0.046628 41 -0.176032 -0.391175 -0.334386 42 0.031424 -0.189473 0.051848 43 -0.023947 0.055423 0.047685 44 0.200930 0.018341 -0.195189 45 -0.024707 0.279807 0.142834 46 0.014592 0.995119 -0.282740 47 0.021299 0.037990 0.050372 48 -0.234434 0.005758 -0.351613 49 0.010714 0.062609 0.486315 50 0.004677 -0.090412 0.256334 51 -0.016673 -0.064186 -0.124675 52 0.035671 -0.091909 0.360473 53 0.006718 -0.179459 -0.333601 54 -0.039611 -0.091085 0.351010 55 -0.008114 0.067577 0.493038 56 0.160390 0.052199 -0.083979 57 0.007364 0.070396 0.422094 58 -0.080574 -0.013751 0.041192 59 -0.005894 0.058774 0.385408 60 -0.087066 0.179213 -0.795415 61 -0.013077 0.055215 0.066420 62 -0.032355 -0.009204 -0.130305 63 0.037954 0.051338 0.033868 64 0.006378 -0.043626 0.060715 65 -0.016234 0.046998 0.040367 66 0.033262 -0.025798 -0.035507 67 0.028307 -0.051487 -0.178317 68 0.000775 0.024399 -0.222835 69 0.014255 -0.111399 -0.166441 70 -0.011071 0.059920 -0.155988 71 -0.039631 -0.091940 -0.168966 72 0.013270 0.037312 -0.157241 73 0.002460 -0.004779 -0.032536 74 0.004874 0.008131 0.013430 75 -0.002050 -0.003547 -0.017440 76 0.004971 0.015843 0.015218 77 0.004021 -0.004323 -0.021235 78 -0.004927 0.010101 0.013366 79 -0.006301 0.011349 0.016231 80 -0.000352 -0.004463 0.028167 81 -0.004684 0.017894 0.022912 82 0.002970 -0.014170 0.043107 83 0.013738 0.016025 0.018172 84 -0.001108 -0.011061 0.041313 85 -0.002916 0.032049 0.090661 86 0.001101 0.036921 0.064032 87 -0.001032 0.041492 0.091241 88 -0.000511 0.039640 0.075947 89 0.001815 0.033164 0.098797 90 -0.003614 0.037381 0.076916 91 0.003220 -0.027927 -0.109866 92 0.004095 -0.010122 -0.118349 93 -0.002514 -0.029212 -0.118570 94 -0.001828 -0.006597 -0.115632 95 -0.001661 -0.028970 -0.111780 96 -0.002799 -0.005855 -0.114399 97 -0.000009 0.022354 0.155460 98 0.000305 0.020200 0.161755 99 0.000557 0.023876 0.156287 100 0.000296 0.021644 0.163445 101 -0.000010 0.022156 0.154970 102 0.000974 0.020680 0.162669 103 0.002674 -0.014505 0.017491 104 0.002742 -0.021628 0.018305 105 -0.001321 -0.014758 0.016016 106 -0.000627 -0.020455 0.015064 107 -0.000958 -0.013453 0.017946 108 -0.000953 -0.019738 0.019701 109 0.000295 -0.169273 -0.168897 110 0.000209 -0.169895 -0.172373 111 0.000097 -0.168067 -0.169305 112 0.000176 -0.169128 -0.172557 113 -0.001457 -0.167317 -0.169259 114 -0.001287 -0.170300 -0.172942 115 -0.000728 0.067254 -0.203731 116 -0.001179 0.071464 -0.205036 117 -0.000381 0.066781 -0.201866 118 -0.001088 0.069633 -0.205336 119 0.000814 0.064747 -0.203914 120 0.000406 0.070925 -0.203694 121 -0.000244 0.067632 -0.342082 122 -0.000214 0.066341 -0.338620 123 0.000135 0.068429 -0.336476 124 0.000373 0.067302 -0.335270 125 -0.000007 0.067007 -0.349866 126 0.000039 0.065083 -0.349901 127 -0.000047 -0.029896 -0.205560 128 0.000009 -0.030587 -0.207824 129 0.000051 -0.030760 -0.210474 130 -0.000033 -0.031015 -0.210048 131 0.000006 -0.028761 -0.197240 132 -0.000043 -0.028931 -0.196224 133 -0.111932 0.186492 -2.527606 134 0.516411 0.131658 -1.986809 ---------------------------------------- Tot 0.278347 0.491163 -0.612443 ---------------------------------------- Max 2.527606 Res 0.319638 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.527606 constrained Stress-tensor-Voigt (kbar): -16.87 -17.51 -9.24 0.05 0.06 -0.09 (Free)E + p*V (eV/cell) -118036.0659 Target enthalpy (eV/cell) -118084.1706 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.374 1.070 0.011 0.216 0.347 0.219 0.062 0.056 0.073 0.071 0.050 0.068 0.064 0.068 134 2.311 0.992 0.014 0.219 0.324 0.220 0.066 0.063 0.075 0.076 0.050 0.070 0.067 0.074 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.718 1.835 -0.027 1.742 1.628 1.772 -0.102 -0.067 -0.089 0.005 0.006 0.005 0.004 0.007 2 6.774 1.849 -0.031 1.686 1.905 1.634 -0.083 -0.144 -0.073 0.007 0.006 0.004 0.006 0.007 3 6.744 1.849 -0.027 1.673 1.894 1.616 -0.076 -0.138 -0.075 0.006 0.006 0.004 0.006 0.007 4 6.651 1.839 -0.016 1.742 1.610 1.680 -0.082 -0.065 -0.079 0.005 0.004 0.003 0.005 0.004 5 6.744 1.850 -0.027 1.672 1.895 1.616 -0.076 -0.138 -0.075 0.006 0.006 0.004 0.006 0.007 6 6.655 1.843 -0.019 1.746 1.605 1.685 -0.084 -0.064 -0.080 0.005 0.004 0.004 0.005 0.005 7 6.783 1.849 -0.032 1.674 1.920 1.652 -0.081 -0.151 -0.076 0.006 0.006 0.004 0.006 0.006 8 6.758 1.849 -0.029 1.662 1.901 1.640 -0.079 -0.140 -0.074 0.006 0.006 0.004 0.006 0.006 9 6.706 1.832 -0.023 1.727 1.634 1.764 -0.097 -0.069 -0.088 0.005 0.006 0.005 0.004 0.007 10 6.773 1.850 -0.031 1.685 1.905 1.634 -0.083 -0.143 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.755 1.851 -0.029 1.656 1.918 1.623 -0.073 -0.141 -0.078 0.006 0.006 0.004 0.006 0.007 12 6.667 1.824 -0.019 1.781 1.672 1.620 -0.089 -0.087 -0.060 0.005 0.005 0.003 0.006 0.004 25 6.799 1.858 -0.041 1.767 1.748 1.738 -0.104 -0.105 -0.095 0.007 0.008 0.006 0.007 0.006 26 6.811 1.858 -0.043 1.753 1.756 1.765 -0.100 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.800 1.859 -0.041 1.766 1.751 1.738 -0.104 -0.106 -0.095 0.007 0.008 0.006 0.007 0.006 28 6.812 1.858 -0.043 1.753 1.758 1.766 -0.100 -0.108 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.800 1.857 -0.041 1.780 1.738 1.739 -0.107 -0.104 -0.095 0.007 0.007 0.006 0.007 0.006 30 6.804 1.859 -0.042 1.752 1.741 1.772 -0.100 -0.105 -0.106 0.006 0.007 0.006 0.008 0.007 31 6.808 1.859 -0.043 1.752 1.768 1.748 -0.100 -0.110 -0.100 0.006 0.008 0.006 0.008 0.006 32 6.821 1.868 -0.048 1.785 1.719 1.772 -0.107 -0.102 -0.104 0.008 0.009 0.006 0.009 0.008 33 6.808 1.859 -0.043 1.752 1.768 1.748 -0.100 -0.110 -0.100 0.006 0.008 0.006 0.008 0.006 34 6.847 1.867 -0.052 1.802 1.723 1.790 -0.115 -0.097 -0.112 0.008 0.010 0.007 0.009 0.008 35 6.809 1.860 -0.043 1.753 1.767 1.749 -0.100 -0.111 -0.100 0.006 0.008 0.006 0.008 0.007 36 6.803 1.858 -0.042 1.780 1.726 1.756 -0.106 -0.101 -0.102 0.007 0.008 0.006 0.007 0.006 49 6.821 1.854 -0.042 1.767 1.752 1.769 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.824 1.854 -0.042 1.771 1.755 1.765 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.833 1.854 -0.043 1.774 1.762 1.770 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.821 1.854 -0.042 1.771 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.834 1.855 -0.044 1.775 1.765 1.768 -0.108 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.822 1.854 -0.042 1.771 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.817 1.855 -0.042 1.760 1.760 1.762 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.834 1.855 -0.044 1.769 1.767 1.772 -0.107 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.041 1.760 1.759 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.832 1.855 -0.043 1.770 1.763 1.772 -0.107 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.821 1.856 -0.042 1.763 1.759 1.765 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.846 1.855 -0.045 1.773 1.773 1.780 -0.110 -0.107 -0.110 0.007 0.009 0.006 0.009 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 1.765 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.854 -0.043 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 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 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.042 1.766 1.749 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 1.788 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 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 11.201 0.397 0.210 1.970 1.979 1.972 1.982 1.967 0.008 0.007 0.008 0.005 0.007 0.239 0.233 0.217 14 11.183 0.373 0.222 1.962 1.981 1.969 1.974 1.969 0.008 0.006 0.009 0.008 0.008 0.216 0.235 0.243 15 11.198 0.392 0.212 1.970 1.978 1.972 1.982 1.967 0.008 0.007 0.008 0.005 0.007 0.239 0.233 0.218 16 11.182 0.370 0.223 1.962 1.981 1.969 1.974 1.969 0.008 0.006 0.009 0.008 0.008 0.216 0.235 0.244 17 11.231 0.458 0.186 1.976 1.977 1.976 1.985 1.970 0.008 0.008 0.009 0.004 0.006 0.243 0.233 0.193 18 11.190 0.384 0.228 1.960 1.981 1.968 1.973 1.967 0.008 0.006 0.009 0.009 0.008 0.206 0.237 0.244 19 11.150 0.326 0.245 1.949 1.976 1.966 1.974 1.967 0.009 0.008 0.010 0.008 0.010 0.235 0.236 0.231 20 11.251 0.406 0.278 1.980 1.972 1.957 1.974 1.980 0.005 0.008 0.007 0.008 0.005 0.237 0.211 0.224 21 11.150 0.326 0.244 1.949 1.976 1.966 1.974 1.967 0.009 0.008 0.010 0.008 0.010 0.235 0.236 0.231 22 11.222 0.394 0.284 1.981 1.974 1.950 1.975 1.980 0.004 0.009 0.007 0.008 0.005 0.232 0.200 0.220 23 11.141 0.322 0.246 1.950 1.976 1.964 1.973 1.964 0.010 0.008 0.010 0.008 0.010 0.234 0.234 0.231 24 11.250 0.477 0.170 1.980 1.981 1.973 1.981 1.972 0.006 0.007 0.009 0.006 0.006 0.226 0.233 0.224 37 11.200 0.388 0.210 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.236 38 11.183 0.362 0.221 1.975 1.979 1.974 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.227 0.227 39 11.167 0.303 0.260 1.976 1.980 1.972 1.979 1.974 0.005 0.004 0.005 0.005 0.006 0.222 0.237 0.238 40 11.193 0.372 0.218 1.975 1.979 1.974 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.227 0.227 41 11.165 0.297 0.263 1.976 1.980 1.971 1.979 1.973 0.005 0.004 0.005 0.005 0.006 0.225 0.238 0.237 42 11.191 0.371 0.219 1.975 1.979 1.974 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.227 43 11.192 0.375 0.216 1.974 1.980 1.974 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.229 0.224 0.235 44 11.165 0.307 0.255 1.976 1.980 1.972 1.980 1.975 0.006 0.005 0.006 0.004 0.005 0.232 0.236 0.228 45 11.188 0.369 0.219 1.974 1.980 1.974 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.227 0.225 0.236 46 11.111 0.222 0.300 1.972 1.978 1.969 1.980 1.974 0.005 0.004 0.005 0.004 0.005 0.230 0.237 0.225 47 11.190 0.372 0.217 1.974 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.229 0.224 0.235 48 11.167 0.311 0.252 1.976 1.980 1.972 1.980 1.975 0.006 0.005 0.006 0.004 0.005 0.233 0.235 0.226 61 11.169 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.233 62 11.172 0.324 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.232 63 11.168 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.233 64 11.150 0.308 0.248 1.976 1.980 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.222 0.231 65 11.169 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.233 66 11.156 0.311 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.225 0.231 67 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.230 68 11.177 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.230 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 0.232 0.230 0.228 70 11.173 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 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 0.232 0.230 0.229 72 11.173 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.975 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 cgvc: Finished line minimization 2. Mean atomic displacement = 0.0447 * Maximum dynamic memory allocated = 308 MB siesta: ============================== Begin CG move = 10 ============================== outcoor: Atomic coordinates (fractional): 0.47982154 0.45250308 0.38412590 2 1 O 0.48495270 0.91854372 0.37610319 2 2 O 0.98582747 0.17020586 0.37616488 2 3 O 1.01849825 0.65899164 0.38383506 2 4 O 0.64945744 0.17017127 0.37620740 2 5 O 0.61534515 0.65877004 0.38377035 2 6 O 0.81775494 0.42129199 0.37788425 2 7 O 0.81777899 0.91934865 0.37533074 2 8 O 0.15441238 0.45119999 0.38393020 2 9 O 0.15047690 0.91832678 0.37618590 2 10 O 0.31776255 0.17007456 0.37643537 2 11 O 0.32047484 0.64941744 0.38941614 2 12 O 0.65146884 0.33765830 0.36775809 3 13 Zn 0.65050541 0.83810560 0.36539861 3 14 Zn 0.98400986 0.33760842 0.36774785 3 15 Zn 0.98489140 0.83813733 0.36541655 3 16 Zn 0.31751552 0.33573221 0.36722362 3 17 Zn 0.31775954 0.84461324 0.36580135 3 18 Zn 0.48457280 0.08550689 0.36573849 3 19 Zn 0.49374665 0.57796276 0.35447692 3 20 Zn 0.15082927 0.08545625 0.36576035 3 21 Zn 0.14488530 0.57746005 0.35468796 3 22 Zn 0.81766163 0.08786132 0.36573198 3 23 Zn 0.81757005 0.58609073 0.36593787 3 24 Zn 0.64870893 0.33315791 0.32411757 2 25 O 0.65045468 0.82580052 0.32297536 2 26 O 0.98658924 0.33311226 0.32410080 2 27 O 0.98489895 0.82595687 0.32302866 2 28 O 0.31769838 0.33377405 0.32357799 2 29 O 0.31771680 0.82336063 0.32401836 2 30 O 0.48396748 0.08065087 0.32220797 2 31 O 0.48204650 0.58025681 0.31341742 2 32 O 0.15150534 0.08056702 0.32224562 2 33 O 0.15378090 0.58066216 0.31564702 2 34 O 0.81764058 0.08100455 0.32217098 2 35 O 0.81751665 0.58311831 0.32366525 2 36 O 0.81772501 0.41130875 0.30946839 3 37 Zn 0.81772330 0.91354284 0.30936029 3 38 Zn 0.15003153 0.40719893 0.30799940 3 39 Zn 0.15163720 0.91307429 0.30946614 3 40 Zn 0.48530077 0.40620558 0.30785561 3 41 Zn 0.48380704 0.91308527 0.30945905 3 42 Zn 0.65098974 0.16361403 0.30888122 3 43 Zn 0.65629000 0.66598266 0.30676850 3 44 Zn 0.31772004 0.16246023 0.30837732 3 45 Zn 0.31690742 0.67080909 0.30572109 3 46 Zn 0.98445755 0.16366383 0.30897523 3 47 Zn 0.97986193 0.66567944 0.30701497 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 0.16082249 0.57970296 0.40630850 1 133 Al 0.46737566 0.58083134 0.40607222 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 -9.9082 D Electric field for dipole correction = -0.000000 0.000000 0.002739 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.3960 -118085.0164 -118085.0974 0.5733 -4.3369 Dipole moment in unit cell = -0.0000 0.0000 28.2620 D Electric field for dipole correction = 0.000000 -0.000000 -0.007812 Ry/Bohr/e siesta: 2 -118226.8445 -118074.4111 -118074.4111 3.4999 -1.1906 Dipole moment in unit cell = 0.0000 -0.0000 -9.0084 D Electric field for dipole correction = -0.000000 0.000000 0.002490 Ry/Bohr/e siesta: 3 -118086.6825 -118085.0369 -118085.2071 0.5330 -4.2982 Dipole moment in unit cell = 0.0000 -0.0000 -3.6400 D Electric field for dipole correction = -0.000000 0.000000 0.001006 Ry/Bohr/e siesta: 4 -118085.8378 -118084.6578 -118084.6578 0.8362 -4.2080 Dipole moment in unit cell = 0.0000 -0.0000 -4.7230 D Electric field for dipole correction = -0.000000 0.000000 0.001305 Ry/Bohr/e siesta: 5 -118085.2688 -118084.8047 -118084.9097 0.4431 -4.3462 Dipole moment in unit cell = 0.0000 -0.0000 -5.5924 D Electric field for dipole correction = -0.000000 0.000000 0.001546 Ry/Bohr/e siesta: 6 -118084.9671 -118084.9042 -118084.9781 0.1919 -4.4468 Dipole moment in unit cell = 0.0000 -0.0000 -5.9895 D Electric field for dipole correction = -0.000000 0.000000 0.001656 Ry/Bohr/e siesta: 7 -118085.0484 -118084.9445 -118085.0251 0.2472 -4.4121 Dipole moment in unit cell = 0.0000 -0.0000 -5.9486 D Electric field for dipole correction = -0.000000 0.000000 0.001644 Ry/Bohr/e siesta: 8 -118085.0422 -118084.9431 -118084.9748 0.2456 -4.4188 Dipole moment in unit cell = 0.0000 -0.0000 -4.8136 D Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e siesta: 9 -118085.0604 -118084.9056 -118084.9372 0.2891 -4.6213 Dipole moment in unit cell = 0.0000 -0.0000 -4.7276 D Electric field for dipole correction = -0.000000 0.000000 0.001307 Ry/Bohr/e siesta: 10 -118085.1036 -118084.9016 -118084.9246 0.2996 -4.6446 Dipole moment in unit cell = 0.0000 -0.0000 -4.3723 D Electric field for dipole correction = -0.000000 0.000000 0.001209 Ry/Bohr/e siesta: 11 -118085.1092 -118084.8735 -118084.8933 0.2753 -4.6814 Dipole moment in unit cell = 0.0000 -0.0000 -4.5968 D Electric field for dipole correction = -0.000000 0.000000 0.001271 Ry/Bohr/e siesta: 12 -118085.1368 -118084.8573 -118084.8832 0.2627 -4.6273 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: 13 -118085.2311 -118084.7623 -118084.7895 0.1771 -4.5301 Dipole moment in unit cell = 0.0000 -0.0000 -4.4879 D Electric field for dipole correction = -0.000000 0.000000 0.001240 Ry/Bohr/e siesta: 14 -118085.2007 -118084.7449 -118084.8148 0.2609 -4.5413 Dipole moment in unit cell = 0.0000 -0.0000 -4.4195 D Electric field for dipole correction = -0.000000 0.000000 0.001222 Ry/Bohr/e siesta: 15 -118085.2097 -118084.7362 -118084.8221 0.3575 -4.5340 Dipole moment in unit cell = 0.0000 -0.0000 -4.4732 D Electric field for dipole correction = -0.000000 0.000000 0.001236 Ry/Bohr/e siesta: 16 -118085.2104 -118084.7411 -118084.8286 0.3089 -4.5347 Dipole moment in unit cell = 0.0000 -0.0000 -4.2080 D Electric field for dipole correction = -0.000000 0.000000 0.001163 Ry/Bohr/e siesta: 17 -118084.9959 -118084.7772 -118084.8648 0.1528 -4.6436 Dipole moment in unit cell = 0.0000 -0.0000 -4.4223 D Electric field for dipole correction = -0.000000 0.000000 0.001222 Ry/Bohr/e siesta: 18 -118085.0149 -118084.7884 -118084.8620 0.1537 -4.6208 Dipole moment in unit cell = 0.0000 -0.0000 -3.9344 D Electric field for dipole correction = -0.000000 0.000000 0.001087 Ry/Bohr/e siesta: 19 -118084.9133 -118084.7393 -118084.7964 0.1605 -4.6975 Dipole moment in unit cell = 0.0000 -0.0000 -4.1573 D Electric field for dipole correction = -0.000000 0.000000 0.001149 Ry/Bohr/e siesta: 20 -118084.9165 -118084.7333 -118084.8116 0.1666 -4.6640 Dipole moment in unit cell = 0.0000 -0.0000 -4.0527 D Electric field for dipole correction = -0.000000 0.000000 0.001120 Ry/Bohr/e siesta: 21 -118084.9028 -118084.7211 -118084.7961 0.1652 -4.6847 Dipole moment in unit cell = 0.0000 -0.0000 -4.2944 D Electric field for dipole correction = -0.000000 0.000000 0.001187 Ry/Bohr/e siesta: 22 -118084.9311 -118084.7079 -118084.7819 0.1580 -4.6576 Dipole moment in unit cell = 0.0000 -0.0000 -4.2264 D Electric field for dipole correction = -0.000000 0.000000 0.001168 Ry/Bohr/e siesta: 23 -118084.9049 -118084.6828 -118084.7349 0.1405 -4.6723 Dipole moment in unit cell = 0.0000 -0.0000 -4.0572 D Electric field for dipole correction = -0.000000 0.000000 0.001121 Ry/Bohr/e siesta: 24 -118084.8509 -118084.7102 -118084.7646 0.0771 -4.6994 Dipole moment in unit cell = 0.0000 -0.0000 -4.2522 D Electric field for dipole correction = -0.000000 0.000000 0.001175 Ry/Bohr/e siesta: 25 -118084.8653 -118084.7280 -118084.7993 0.1032 -4.6843 Dipole moment in unit cell = 0.0000 -0.0000 -4.2423 D Electric field for dipole correction = -0.000000 0.000000 0.001173 Ry/Bohr/e siesta: 26 -118084.8526 -118084.7374 -118084.7895 0.0851 -4.6888 Dipole moment in unit cell = 0.0000 -0.0000 -4.2345 D Electric field for dipole correction = -0.000000 0.000000 0.001170 Ry/Bohr/e siesta: 27 -118084.8689 -118084.7311 -118084.7860 0.1086 -4.6867 Dipole moment in unit cell = 0.0000 -0.0000 -4.0731 D Electric field for dipole correction = -0.000000 0.000000 0.001126 Ry/Bohr/e siesta: 28 -118084.8691 -118084.7409 -118084.7909 0.1075 -4.6982 Dipole moment in unit cell = 0.0000 -0.0000 -4.0577 D Electric field for dipole correction = -0.000000 0.000000 0.001122 Ry/Bohr/e siesta: 29 -118084.8773 -118084.7304 -118084.7828 0.1178 -4.7102 Dipole moment in unit cell = 0.0000 -0.0000 -4.0441 D Electric field for dipole correction = -0.000000 0.000000 0.001118 Ry/Bohr/e siesta: 30 -118084.8766 -118084.7318 -118084.7844 0.1186 -4.7108 Dipole moment in unit cell = 0.0000 -0.0000 -4.2910 D Electric field for dipole correction = -0.000000 0.000000 0.001186 Ry/Bohr/e siesta: 31 -118084.8696 -118084.7534 -118084.8064 0.1210 -4.6806 Dipole moment in unit cell = 0.0000 -0.0000 -4.2153 D Electric field for dipole correction = -0.000000 0.000000 0.001165 Ry/Bohr/e siesta: 32 -118084.8729 -118084.7510 -118084.8017 0.1236 -4.6845 Dipole moment in unit cell = 0.0000 -0.0000 -4.1562 D Electric field for dipole correction = -0.000000 0.000000 0.001149 Ry/Bohr/e siesta: 33 -118084.8642 -118084.7462 -118084.8005 0.1128 -4.6934 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: 34 -118084.8663 -118084.8474 -118084.9045 0.1257 -4.6576 Dipole moment in unit cell = 0.0000 -0.0000 -4.2735 D Electric field for dipole correction = -0.000000 0.000000 0.001181 Ry/Bohr/e siesta: 35 -118084.8737 -118084.8021 -118084.8642 0.2310 -4.6632 Dipole moment in unit cell = 0.0000 -0.0000 -4.2582 D Electric field for dipole correction = -0.000000 0.000000 0.001177 Ry/Bohr/e siesta: 36 -118084.8734 -118084.8708 -118084.9385 0.5167 -4.6469 Dipole moment in unit cell = 0.0000 -0.0000 -4.3319 D Electric field for dipole correction = -0.000000 0.000000 0.001197 Ry/Bohr/e siesta: 37 -118084.8355 -118084.9658 -118085.0374 0.1308 -4.6487 Dipole moment in unit cell = 0.0000 -0.0000 -4.3271 D Electric field for dipole correction = -0.000000 0.000000 0.001196 Ry/Bohr/e siesta: 38 -118084.8509 -118084.9332 -118085.0078 0.0933 -4.6595 Dipole moment in unit cell = 0.0000 -0.0000 -4.2729 D Electric field for dipole correction = -0.000000 0.000000 0.001181 Ry/Bohr/e siesta: 39 -118084.8513 -118084.9516 -118085.0100 0.0936 -4.6673 Dipole moment in unit cell = 0.0000 -0.0000 -4.0451 D Electric field for dipole correction = -0.000000 0.000000 0.001118 Ry/Bohr/e siesta: 40 -118084.8447 -118084.9483 -118085.0048 0.1000 -4.6964 Dipole moment in unit cell = 0.0000 -0.0000 -4.2640 D Electric field for dipole correction = -0.000000 0.000000 0.001179 Ry/Bohr/e siesta: 41 -118084.8444 -118085.0008 -118085.0636 0.0855 -4.6647 Dipole moment in unit cell = 0.0000 -0.0000 -4.1480 D Electric field for dipole correction = -0.000000 0.000000 0.001147 Ry/Bohr/e siesta: 42 -118084.8331 -118085.0279 -118085.0842 0.0642 -4.6735 Dipole moment in unit cell = 0.0000 -0.0000 -4.1371 D Electric field for dipole correction = -0.000000 0.000000 0.001143 Ry/Bohr/e siesta: 43 -118084.8332 -118085.0234 -118085.0894 0.0664 -4.6762 Dipole moment in unit cell = 0.0000 -0.0000 -4.1421 D Electric field for dipole correction = -0.000000 0.000000 0.001145 Ry/Bohr/e siesta: 44 -118084.8407 -118085.0258 -118085.0914 0.0855 -4.6761 Dipole moment in unit cell = 0.0000 -0.0000 -4.1895 D Electric field for dipole correction = -0.000000 0.000000 0.001158 Ry/Bohr/e siesta: 45 -118084.8326 -118085.0296 -118085.0907 0.0591 -4.6725 Dipole moment in unit cell = 0.0000 -0.0000 -4.2581 D Electric field for dipole correction = -0.000000 0.000000 0.001177 Ry/Bohr/e siesta: 46 -118084.8307 -118085.0431 -118085.1067 0.0388 -4.6670 Dipole moment in unit cell = 0.0000 -0.0000 -4.2655 D Electric field for dipole correction = -0.000000 0.000000 0.001179 Ry/Bohr/e siesta: 47 -118084.8293 -118085.0428 -118085.1058 0.0277 -4.6673 Dipole moment in unit cell = 0.0000 -0.0000 -4.1511 D Electric field for dipole correction = -0.000000 0.000000 0.001147 Ry/Bohr/e siesta: 48 -118084.8349 -118084.9632 -118085.0272 0.0524 -4.6958 Dipole moment in unit cell = 0.0000 -0.0000 -4.1718 D Electric field for dipole correction = -0.000000 0.000000 0.001153 Ry/Bohr/e siesta: 49 -118084.8349 -118084.9552 -118085.0163 0.0511 -4.6947 Dipole moment in unit cell = 0.0000 -0.0000 -4.1893 D Electric field for dipole correction = -0.000000 0.000000 0.001158 Ry/Bohr/e siesta: 50 -118084.8348 -118084.9528 -118085.0137 0.0500 -4.6921 Dipole moment in unit cell = 0.0000 -0.0000 -4.1871 D Electric field for dipole correction = -0.000000 0.000000 0.001157 Ry/Bohr/e siesta: 51 -118084.8351 -118084.9468 -118085.0076 0.0510 -4.6926 Dipole moment in unit cell = 0.0000 -0.0000 -4.2351 D Electric field for dipole correction = -0.000000 0.000000 0.001171 Ry/Bohr/e siesta: 52 -118084.8310 -118084.9393 -118084.9991 0.0411 -4.6875 Dipole moment in unit cell = 0.0000 -0.0000 -4.2531 D Electric field for dipole correction = -0.000000 0.000000 0.001176 Ry/Bohr/e siesta: 53 -118084.8247 -118084.9405 -118085.0024 0.0533 -4.6822 Dipole moment in unit cell = 0.0000 -0.0000 -4.2414 D Electric field for dipole correction = -0.000000 0.000000 0.001172 Ry/Bohr/e siesta: 54 -118084.8236 -118084.9455 -118085.0137 0.0443 -4.6811 Dipole moment in unit cell = 0.0000 -0.0000 -4.2273 D Electric field for dipole correction = -0.000000 0.000000 0.001168 Ry/Bohr/e siesta: 55 -118084.8253 -118084.9390 -118085.0084 0.0099 -4.6849 Dipole moment in unit cell = 0.0000 -0.0000 -4.2128 D Electric field for dipole correction = -0.000000 0.000000 0.001164 Ry/Bohr/e siesta: 56 -118084.8261 -118084.9366 -118085.0033 0.0079 -4.6876 Dipole moment in unit cell = 0.0000 -0.0000 -4.2048 D Electric field for dipole correction = -0.000000 0.000000 0.001162 Ry/Bohr/e siesta: 57 -118084.8260 -118084.8999 -118084.9658 0.0108 -4.6930 Dipole moment in unit cell = 0.0000 -0.0000 -4.2206 D Electric field for dipole correction = -0.000000 0.000000 0.001167 Ry/Bohr/e siesta: 58 -118084.8253 -118084.8885 -118084.9545 0.0058 -4.6918 Dipole moment in unit cell = 0.0000 -0.0000 -4.2551 D Electric field for dipole correction = -0.000000 0.000000 0.001176 Ry/Bohr/e siesta: 59 -118084.8249 -118084.8672 -118084.9338 0.0157 -4.6902 Dipole moment in unit cell = 0.0000 -0.0000 -4.2808 D Electric field for dipole correction = -0.000000 0.000000 0.001183 Ry/Bohr/e siesta: 60 -118084.8253 -118084.8633 -118084.9296 0.0110 -4.6870 Dipole moment in unit cell = 0.0000 -0.0000 -4.3143 D Electric field for dipole correction = -0.000000 0.000000 0.001192 Ry/Bohr/e siesta: 61 -118084.8251 -118084.8550 -118084.9206 0.0058 -4.6832 Dipole moment in unit cell = 0.0000 -0.0000 -4.3153 D Electric field for dipole correction = -0.000000 0.000000 0.001193 Ry/Bohr/e siesta: 62 -118084.8251 -118084.8534 -118084.9187 0.0068 -4.6834 Dipole moment in unit cell = 0.0000 -0.0000 -4.3093 D Electric field for dipole correction = -0.000000 0.000000 0.001191 Ry/Bohr/e siesta: 63 -118084.8251 -118084.8525 -118084.9177 0.0056 -4.6842 Dipole moment in unit cell = 0.0000 -0.0000 -4.2884 D Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e siesta: 64 -118084.8251 -118084.8440 -118084.9093 0.0063 -4.6863 Dipole moment in unit cell = 0.0000 -0.0000 -4.2952 D Electric field for dipole correction = -0.000000 0.000000 0.001187 Ry/Bohr/e siesta: 65 -118084.8250 -118084.8429 -118084.9082 0.0044 -4.6858 Dipole moment in unit cell = 0.0000 -0.0000 -4.2959 D Electric field for dipole correction = -0.000000 0.000000 0.001187 Ry/Bohr/e siesta: 66 -118084.8250 -118084.8398 -118084.9053 0.0038 -4.6856 Dipole moment in unit cell = 0.0000 -0.0000 -4.2852 D Electric field for dipole correction = -0.000000 0.000000 0.001184 Ry/Bohr/e siesta: 67 -118084.8251 -118084.8332 -118084.8987 0.0036 -4.6869 Dipole moment in unit cell = 0.0000 -0.0000 -4.2864 D Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e siesta: 68 -118084.8248 -118084.8275 -118084.8929 0.0025 -4.6867 Dipole moment in unit cell = 0.0000 -0.0000 -4.2859 D Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e siesta: 69 -118084.8250 -118084.8225 -118084.8881 0.0024 -4.6867 Dipole moment in unit cell = 0.0000 -0.0000 -4.2887 D Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e siesta: 70 -118084.8250 -118084.8213 -118084.8868 0.0022 -4.6864 Dipole moment in unit cell = 0.0000 -0.0000 -4.2918 D Electric field for dipole correction = -0.000000 0.000000 0.001186 Ry/Bohr/e siesta: 71 -118084.8250 -118084.8165 -118084.8819 0.0018 -4.6859 Dipole moment in unit cell = 0.0000 -0.0000 -4.2923 D Electric field for dipole correction = -0.000000 0.000000 0.001186 Ry/Bohr/e siesta: 72 -118084.8250 -118084.8158 -118084.8812 0.0016 -4.6858 Dipole moment in unit cell = 0.0000 -0.0000 -4.2883 D Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e siesta: 73 -118084.8250 -118084.8165 -118084.8819 0.0018 -4.6861 Dipole moment in unit cell = 0.0000 -0.0000 -4.2879 D Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e siesta: 74 -118084.8249 -118084.8166 -118084.8819 0.0018 -4.6861 Dipole moment in unit cell = 0.0000 -0.0000 -4.2870 D Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e siesta: 75 -118084.8249 -118084.8159 -118084.8812 0.0018 -4.6862 Dipole moment in unit cell = 0.0000 -0.0000 -4.2857 D Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e siesta: 76 -118084.8249 -118084.8153 -118084.8807 0.0018 -4.6864 Dipole moment in unit cell = 0.0000 -0.0000 -4.2854 D Electric field for dipole correction = -0.000000 0.000000 0.001184 Ry/Bohr/e siesta: 77 -118084.8249 -118084.8184 -118084.8838 0.0019 -4.6864 Dipole moment in unit cell = 0.0000 -0.0000 -4.2860 D Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e siesta: 78 -118084.8248 -118084.8199 -118084.8853 0.0019 -4.6862 Dipole moment in unit cell = 0.0000 -0.0000 -4.2852 D Electric field for dipole correction = -0.000000 0.000000 0.001184 Ry/Bohr/e siesta: 79 -118084.8249 -118084.8246 -118084.8901 0.0016 -4.6860 Dipole moment in unit cell = 0.0000 -0.0000 -4.2841 D Electric field for dipole correction = -0.000000 0.000000 0.001184 Ry/Bohr/e siesta: 80 -118084.8249 -118084.8249 -118084.8903 0.0015 -4.6861 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: 81 -118084.8249 -118084.8206 -118084.8860 0.0011 -4.6862 Dipole moment in unit cell = 0.0000 -0.0000 -4.2762 D Electric field for dipole correction = -0.000000 0.000000 0.001182 Ry/Bohr/e siesta: 82 -118084.8249 -118084.8201 -118084.8856 0.0011 -4.6862 Dipole moment in unit cell = 0.0000 -0.0000 -4.2764 D Electric field for dipole correction = -0.000000 0.000000 0.001182 Ry/Bohr/e siesta: 83 -118084.8249 -118084.8205 -118084.8859 0.0010 -4.6859 Dipole moment in unit cell = 0.0000 -0.0000 -4.2759 D Electric field for dipole correction = -0.000000 0.000000 0.001182 Ry/Bohr/e siesta: 84 -118084.8250 -118084.8219 -118084.8874 0.0009 -4.6857 Dipole moment in unit cell = 0.0000 -0.0000 -4.2747 D Electric field for dipole correction = -0.000000 0.000000 0.001182 Ry/Bohr/e siesta: 85 -118084.8250 -118084.8223 -118084.8878 0.0008 -4.6858 Dipole moment in unit cell = 0.0000 -0.0000 -4.2756 D Electric field for dipole correction = -0.000000 0.000000 0.001182 Ry/Bohr/e siesta: 86 -118084.8250 -118084.8240 -118084.8895 0.0006 -4.6855 Dipole moment in unit cell = 0.0000 -0.0000 -4.2758 D Electric field for dipole correction = -0.000000 0.000000 0.001182 Ry/Bohr/e siesta: 87 -118084.8250 -118084.8240 -118084.8895 0.0006 -4.6854 Dipole moment in unit cell = 0.0000 -0.0000 -4.2750 D Electric field for dipole correction = -0.000000 0.000000 0.001182 Ry/Bohr/e siesta: 88 -118084.8250 -118084.8242 -118084.8897 0.0004 -4.6855 Dipole moment in unit cell = 0.0000 -0.0000 -4.2756 D Electric field for dipole correction = -0.000000 0.000000 0.001182 Ry/Bohr/e siesta: E_KS(eV) = -118084.8247 siesta: Atomic forces (eV/Ang): 1 -0.237903 -1.634018 -0.508770 2 0.016343 -0.085931 0.103329 3 0.095256 0.245537 -0.012886 4 0.349871 -0.204337 -0.024020 5 -0.084810 0.269038 -0.019317 6 -0.231090 -0.105163 -0.063139 7 -0.011269 0.663716 0.012262 8 -0.019954 -0.460135 0.012727 9 0.252944 -1.406692 -0.357092 10 0.003371 -0.083101 0.090063 11 -0.010554 0.472760 -0.020240 12 -0.942269 0.510659 0.394359 13 0.112266 -0.085748 0.238763 14 -0.027192 -0.248556 0.613621 15 -0.134697 -0.079175 0.210492 16 0.030085 -0.227650 0.600582 17 0.043971 0.374865 0.539955 18 -0.001878 -0.051803 0.365319 19 -0.070723 0.153941 0.118630 20 0.492564 0.469333 -0.750988 21 0.072819 0.135090 0.121182 22 -0.568571 0.526401 0.263109 23 -0.002048 -0.013236 0.129323 24 -0.005903 -0.043049 0.848892 25 0.072826 0.031306 0.182454 26 -0.010830 0.062021 0.119645 27 -0.040168 0.061549 0.171323 28 0.025305 0.038595 0.102111 29 -0.029009 0.082869 0.765675 30 -0.002465 0.369884 0.092438 31 -0.019717 -0.020392 -0.040172 32 0.378426 -0.096765 2.055866 33 0.026884 -0.020369 -0.039333 34 -0.343770 -0.105730 0.777607 35 -0.003483 0.022806 -0.008071 36 0.029596 0.029588 0.413751 37 -0.013014 0.150202 0.120092 38 -0.004794 -0.087358 0.150959 39 0.148385 -0.547553 -0.345617 40 -0.066508 -0.042753 0.053092 41 -0.130702 -0.659405 -0.283634 42 0.062230 -0.055426 0.058670 43 -0.003239 0.026720 0.077618 44 0.420528 0.162591 -0.011661 45 -0.011086 0.136341 0.226283 46 0.082303 0.485806 -0.130871 47 0.002991 0.022706 0.081621 48 -0.358166 0.116540 -0.056819 49 0.006452 0.095868 0.524309 50 0.002499 -0.121810 0.281939 51 0.006868 -0.071089 -0.244997 52 0.043829 -0.126016 0.370729 53 -0.014418 -0.168926 -0.426915 54 -0.045427 -0.126971 0.362649 55 -0.018186 0.095601 0.498553 56 0.163116 0.041056 -0.197995 57 0.015555 0.095141 0.426054 58 -0.097010 -0.016279 -0.112151 59 -0.004024 0.107832 0.427580 60 -0.067266 0.159120 -0.998743 61 -0.011984 0.057249 0.062295 62 -0.026701 -0.039262 -0.208730 63 0.046234 0.051626 0.026012 64 0.011770 -0.051363 -0.006230 65 -0.025650 0.047534 0.032251 66 0.022623 -0.041445 -0.081050 67 0.018910 -0.088151 -0.259734 68 0.000257 0.086644 -0.283987 69 -0.002552 -0.146447 -0.204385 70 -0.015380 0.104301 -0.191193 71 -0.012672 -0.131186 -0.212285 72 0.018069 0.087867 -0.195941 73 0.002102 -0.005239 -0.024178 74 0.003606 0.008737 0.044256 75 -0.004219 -0.003825 -0.005190 76 0.003048 0.013744 0.059906 77 0.006593 -0.004596 -0.009374 78 -0.001602 0.009317 0.055105 79 -0.004539 0.021416 0.042328 80 -0.000132 -0.015058 0.047829 81 -0.002592 0.027289 0.043073 82 0.004500 -0.022909 0.059510 83 0.009774 0.025947 0.041291 84 -0.002930 -0.020984 0.059405 85 -0.004100 0.025670 0.084422 86 -0.002187 0.046730 0.044676 87 -0.001306 0.033551 0.082077 88 -0.001469 0.050547 0.052727 89 0.003274 0.026021 0.092147 90 0.000694 0.047305 0.055920 91 0.000782 -0.034287 -0.127423 92 0.002862 -0.006730 -0.126260 93 -0.001636 -0.032809 -0.132933 94 -0.001315 -0.002454 -0.122602 95 -0.000088 -0.035829 -0.131169 96 -0.002072 -0.002360 -0.122521 97 0.000054 0.024294 0.159189 98 0.000533 0.018134 0.170181 99 0.000844 0.025426 0.159396 100 0.000931 0.019796 0.170707 101 -0.000377 0.023902 0.158317 102 0.000207 0.018870 0.170184 103 0.002520 -0.014221 0.023554 104 0.002618 -0.023489 0.020889 105 -0.001653 -0.014072 0.023263 106 -0.000766 -0.022199 0.018199 107 -0.000522 -0.012868 0.024993 108 -0.000676 -0.021525 0.022643 109 0.000417 -0.168423 -0.169279 110 0.000491 -0.169036 -0.176317 111 -0.000110 -0.167235 -0.169666 112 -0.000191 -0.168288 -0.176304 113 -0.001363 -0.166559 -0.169419 114 -0.001218 -0.169710 -0.176016 115 -0.001017 0.065118 -0.204847 116 -0.001330 0.072949 -0.205602 117 -0.000024 0.064646 -0.203148 118 -0.000859 0.071127 -0.206015 119 0.000751 0.062497 -0.205476 120 0.000330 0.072576 -0.204586 121 -0.000308 0.067980 -0.342429 122 -0.000321 0.065549 -0.338353 123 0.000103 0.068683 -0.336884 124 0.000353 0.066513 -0.335036 125 0.000067 0.067352 -0.350224 126 0.000176 0.064279 -0.349640 127 -0.000045 -0.029709 -0.205169 128 -0.000012 -0.030563 -0.207413 129 0.000048 -0.030612 -0.210088 130 -0.000035 -0.031020 -0.209619 131 0.000010 -0.028575 -0.196852 132 -0.000020 -0.028917 -0.195808 133 -0.401893 0.961798 -1.608613 134 1.126223 0.716474 -1.390905 ---------------------------------------- Tot 0.079055 0.627548 -0.531948 ---------------------------------------- Max 2.055866 Res 0.283232 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.055866 constrained Stress-tensor-Voigt (kbar): -17.10 -18.01 -9.78 0.18 -0.63 -0.12 (Free)E + p*V (eV/cell) -118035.3884 Target enthalpy (eV/cell) -118084.8902 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 2.249 0.888 0.019 0.219 0.310 0.220 0.072 0.060 0.088 0.088 0.053 0.079 0.072 0.082 134 2.201 0.836 0.021 0.221 0.298 0.218 0.074 0.059 0.086 0.091 0.055 0.080 0.075 0.086 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.731 1.828 -0.025 1.770 1.637 1.767 -0.112 -0.075 -0.085 0.005 0.007 0.004 0.004 0.007 2 6.777 1.850 -0.031 1.677 1.920 1.631 -0.082 -0.145 -0.073 0.006 0.006 0.004 0.006 0.006 3 6.752 1.849 -0.028 1.672 1.906 1.617 -0.076 -0.140 -0.076 0.006 0.006 0.004 0.006 0.007 4 6.659 1.828 -0.013 1.758 1.605 1.688 -0.083 -0.064 -0.082 0.005 0.004 0.003 0.005 0.004 5 6.751 1.849 -0.028 1.671 1.906 1.617 -0.076 -0.140 -0.076 0.006 0.006 0.004 0.006 0.007 6 6.654 1.831 -0.014 1.757 1.599 1.687 -0.083 -0.063 -0.081 0.005 0.004 0.003 0.005 0.004 7 6.786 1.849 -0.032 1.669 1.931 1.649 -0.079 -0.152 -0.077 0.006 0.006 0.004 0.006 0.006 8 6.761 1.849 -0.029 1.658 1.914 1.636 -0.080 -0.142 -0.073 0.006 0.006 0.004 0.006 0.006 9 6.733 1.829 -0.026 1.764 1.643 1.768 -0.111 -0.076 -0.086 0.005 0.007 0.004 0.004 0.007 10 6.777 1.850 -0.031 1.678 1.920 1.631 -0.082 -0.145 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.756 1.850 -0.029 1.646 1.929 1.626 -0.072 -0.142 -0.079 0.006 0.006 0.004 0.006 0.007 12 6.682 1.817 -0.017 1.795 1.652 1.648 -0.090 -0.083 -0.063 0.005 0.005 0.003 0.006 0.004 25 6.797 1.859 -0.041 1.768 1.747 1.735 -0.105 -0.105 -0.094 0.007 0.007 0.006 0.007 0.006 26 6.809 1.858 -0.043 1.751 1.757 1.764 -0.100 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.798 1.859 -0.041 1.767 1.749 1.735 -0.104 -0.105 -0.095 0.007 0.007 0.006 0.007 0.006 28 6.810 1.858 -0.043 1.751 1.757 1.764 -0.100 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.794 1.857 -0.040 1.781 1.729 1.737 -0.107 -0.102 -0.094 0.007 0.007 0.006 0.007 0.006 30 6.809 1.860 -0.044 1.749 1.745 1.778 -0.099 -0.105 -0.108 0.006 0.007 0.006 0.008 0.007 31 6.809 1.859 -0.043 1.748 1.775 1.746 -0.100 -0.111 -0.100 0.006 0.008 0.005 0.008 0.006 32 6.815 1.874 -0.050 1.793 1.691 1.779 -0.109 -0.095 -0.107 0.008 0.010 0.006 0.009 0.008 33 6.809 1.859 -0.043 1.748 1.775 1.747 -0.100 -0.111 -0.100 0.006 0.008 0.005 0.008 0.006 34 6.835 1.871 -0.052 1.803 1.700 1.790 -0.114 -0.092 -0.112 0.008 0.010 0.007 0.009 0.008 35 6.810 1.860 -0.043 1.750 1.774 1.746 -0.100 -0.111 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.795 1.858 -0.041 1.781 1.714 1.755 -0.105 -0.099 -0.102 0.006 0.008 0.006 0.007 0.006 49 6.821 1.854 -0.042 1.768 1.752 1.769 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.824 1.854 -0.042 1.771 1.757 1.764 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.836 1.855 -0.044 1.777 1.761 1.772 -0.108 -0.104 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.771 1.755 1.764 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.837 1.855 -0.045 1.778 1.763 1.771 -0.109 -0.104 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.822 1.854 -0.042 1.771 1.755 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.817 1.855 -0.042 1.759 1.761 1.763 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.838 1.856 -0.045 1.774 1.765 1.774 -0.108 -0.107 -0.108 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.759 1.761 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.836 1.855 -0.044 1.775 1.762 1.774 -0.108 -0.106 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.821 1.856 -0.042 1.762 1.759 1.767 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.852 1.855 -0.046 1.779 1.771 1.784 -0.111 -0.106 -0.112 0.007 0.009 0.006 0.009 0.007 73 6.831 1.855 -0.043 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.771 1.765 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.773 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.767 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.767 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.766 1.747 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.042 1.767 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 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 11.205 0.402 0.209 1.971 1.978 1.973 1.983 1.968 0.007 0.007 0.008 0.005 0.007 0.240 0.234 0.213 14 11.196 0.386 0.218 1.961 1.981 1.972 1.975 1.972 0.007 0.006 0.009 0.008 0.008 0.212 0.236 0.246 15 11.203 0.399 0.210 1.971 1.978 1.973 1.982 1.968 0.007 0.007 0.008 0.005 0.007 0.240 0.234 0.214 16 11.195 0.383 0.219 1.961 1.981 1.972 1.975 1.972 0.007 0.006 0.009 0.008 0.008 0.212 0.236 0.247 17 11.237 0.465 0.184 1.977 1.977 1.976 1.985 1.969 0.008 0.009 0.009 0.004 0.006 0.243 0.234 0.191 18 11.201 0.393 0.230 1.962 1.981 1.972 1.973 1.967 0.007 0.005 0.009 0.009 0.007 0.201 0.237 0.248 19 11.154 0.330 0.241 1.949 1.977 1.969 1.975 1.968 0.009 0.008 0.010 0.008 0.010 0.235 0.236 0.230 20 11.272 0.456 0.263 1.981 1.975 1.951 1.974 1.982 0.004 0.009 0.008 0.008 0.005 0.229 0.212 0.213 21 11.155 0.331 0.241 1.949 1.977 1.969 1.975 1.968 0.009 0.008 0.010 0.007 0.010 0.235 0.236 0.230 22 11.239 0.427 0.278 1.982 1.975 1.946 1.975 1.981 0.004 0.009 0.007 0.009 0.004 0.227 0.201 0.213 23 11.148 0.331 0.239 1.951 1.978 1.967 1.974 1.967 0.010 0.008 0.010 0.008 0.010 0.233 0.234 0.229 24 11.260 0.493 0.167 1.981 1.981 1.973 1.981 1.972 0.006 0.007 0.009 0.006 0.006 0.224 0.234 0.221 37 11.205 0.395 0.206 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.224 0.228 0.237 38 11.185 0.366 0.219 1.975 1.979 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.227 0.226 39 11.168 0.301 0.263 1.976 1.980 1.971 1.979 1.975 0.005 0.004 0.005 0.005 0.006 0.222 0.238 0.239 40 11.194 0.374 0.218 1.976 1.979 1.974 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.228 0.226 41 11.167 0.295 0.267 1.976 1.979 1.971 1.979 1.974 0.005 0.003 0.006 0.005 0.006 0.224 0.239 0.239 42 11.193 0.373 0.218 1.975 1.979 1.974 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.228 0.226 43 11.194 0.377 0.215 1.974 1.980 1.975 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.228 0.225 0.236 44 11.168 0.301 0.261 1.976 1.979 1.971 1.979 1.976 0.005 0.005 0.006 0.004 0.005 0.234 0.239 0.228 45 11.193 0.374 0.217 1.974 1.980 1.975 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.226 0.226 0.238 46 11.117 0.224 0.301 1.973 1.978 1.968 1.981 1.975 0.005 0.004 0.005 0.004 0.005 0.230 0.239 0.224 47 11.192 0.374 0.216 1.974 1.980 1.975 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.228 0.225 0.236 48 11.169 0.306 0.257 1.976 1.979 1.972 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.234 0.237 0.227 61 11.168 0.328 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.233 62 11.174 0.323 0.243 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.234 0.232 63 11.168 0.327 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 64 11.148 0.306 0.249 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.222 0.230 65 11.169 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 66 11.153 0.309 0.248 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.224 0.230 67 11.176 0.338 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 68 11.178 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.231 69 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.228 70 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.231 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 0.232 0.231 0.228 72 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 0.229 0.230 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.184 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 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 = 321 MB siesta: ============================== Begin CG move = 11 ============================== outcoor: Atomic coordinates (fractional): 0.47956162 0.45439129 0.38531905 2 1 O 0.48547328 0.91875366 0.37641619 2 2 O 0.98633997 0.17082091 0.37618500 2 3 O 1.02518637 0.65641482 0.38517821 2 4 O 0.64894879 0.17091365 0.37622988 2 5 O 0.60935755 0.65670244 0.38515465 2 6 O 0.81769395 0.42265042 0.37813354 2 7 O 0.81773134 0.91825539 0.37545957 2 8 O 0.15444737 0.45463873 0.38500460 2 9 O 0.15009751 0.91846763 0.37648890 2 10 O 0.31777461 0.17154081 0.37648127 2 11 O 0.31940526 0.64799300 0.39118351 2 12 O 0.65161635 0.33733223 0.36792302 3 13 Zn 0.65036322 0.83662864 0.36569327 3 14 Zn 0.98394931 0.33742723 0.36790808 3 15 Zn 0.98504731 0.83671400 0.36570673 3 16 Zn 0.31754617 0.33763704 0.36796551 3 17 Zn 0.31775213 0.84572972 0.36566254 3 18 Zn 0.48448181 0.08558476 0.36579976 3 19 Zn 0.49554200 0.57903133 0.35268220 3 20 Zn 0.15088251 0.08551215 0.36582538 3 21 Zn 0.14358467 0.57773055 0.35379550 3 22 Zn 0.81767487 0.08796539 0.36579227 3 23 Zn 0.81756778 0.58627917 0.36660085 3 24 Zn 0.64873614 0.33354015 0.32425149 2 25 O 0.65044297 0.82561013 0.32308435 2 26 O 0.98665603 0.33353717 0.32421803 2 27 O 0.98497634 0.82569332 0.32312460 2 28 O 0.31754877 0.33441584 0.32419638 2 29 O 0.31766988 0.82348279 0.32406920 2 30 O 0.48393279 0.08059682 0.32218328 2 31 O 0.48363340 0.57964203 0.31288625 2 32 O 0.15155813 0.08051597 0.32222004 2 33 O 0.15260406 0.58019772 0.31475210 2 34 O 0.81764706 0.08104669 0.32214716 2 35 O 0.81763795 0.58351164 0.32397295 2 36 O 0.81764391 0.41165424 0.30947083 3 37 Zn 0.81764243 0.91330502 0.30940841 3 38 Zn 0.15059668 0.40573748 0.30763383 3 39 Zn 0.15152634 0.91285358 0.30945838 3 40 Zn 0.48486092 0.40450391 0.30748447 3 41 Zn 0.48397369 0.91280497 0.30944954 3 42 Zn 0.65093111 0.16363512 0.30889119 3 43 Zn 0.65753279 0.66650117 0.30637470 3 44 Zn 0.31766428 0.16302481 0.30842766 3 45 Zn 0.31681509 0.67390405 0.30526473 3 46 Zn 0.98451073 0.16365413 0.30898097 3 47 Zn 0.97867880 0.66613015 0.30657577 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 0.16066824 0.57806764 0.40423772 1 133 Al 0.46808592 0.57910938 0.40438747 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 -9.4210 D Electric field for dipole correction = -0.000000 0.000000 0.002604 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118086.8486 -118085.0140 -118085.0795 0.4639 -4.3160 Dipole moment in unit cell = -0.0000 0.0000 20.7030 D Electric field for dipole correction = 0.000000 -0.000000 -0.005722 Ry/Bohr/e siesta: 2 -118156.7041 -118078.7643 -118078.7643 1.4359 -2.0177 Dipole moment in unit cell = 0.0000 -0.0000 -7.9628 D Electric field for dipole correction = -0.000000 0.000000 0.002201 Ry/Bohr/e siesta: 3 -118085.9834 -118085.0527 -118085.2107 0.4073 -4.2535 Dipole moment in unit cell = 0.0000 -0.0000 -3.4596 D Electric field for dipole correction = -0.000000 0.000000 0.000956 Ry/Bohr/e siesta: 4 -118085.6170 -118084.7746 -118084.7750 0.5486 -4.1632 Dipole moment in unit cell = 0.0000 -0.0000 -4.7550 D Electric field for dipole correction = -0.000000 0.000000 0.001314 Ry/Bohr/e siesta: 5 -118084.9560 -118084.9196 -118084.9860 0.2364 -4.3059 Dipole moment in unit cell = 0.0000 -0.0000 -5.2871 D Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e siesta: 6 -118084.9812 -118084.9675 -118085.0423 0.2019 -4.2634 Dipole moment in unit cell = 0.0000 -0.0000 -5.2909 D Electric field for dipole correction = -0.000000 0.000000 0.001462 Ry/Bohr/e siesta: 7 -118084.9869 -118084.9738 -118085.0043 0.2199 -4.2720 Dipole moment in unit cell = 0.0000 -0.0000 -5.0728 D Electric field for dipole correction = -0.000000 0.000000 0.001402 Ry/Bohr/e siesta: 8 -118085.0024 -118084.9847 -118085.0116 0.2437 -4.3504 Dipole moment in unit cell = 0.0000 -0.0000 -3.6348 D Electric field for dipole correction = -0.000000 0.000000 0.001005 Ry/Bohr/e siesta: 9 -118085.0106 -118084.9354 -118084.9507 0.1958 -4.5699 Dipole moment in unit cell = 0.0000 -0.0000 -3.7164 D Electric field for dipole correction = -0.000000 0.000000 0.001027 Ry/Bohr/e siesta: 10 -118085.0244 -118084.9283 -118084.9433 0.1953 -4.5597 Dipole moment in unit cell = 0.0000 -0.0000 -3.8045 D Electric field for dipole correction = -0.000000 0.000000 0.001052 Ry/Bohr/e siesta: 11 -118084.9922 -118084.7521 -118084.7663 0.1285 -4.4308 Dipole moment in unit cell = 0.0000 -0.0000 -3.8233 D Electric field for dipole correction = -0.000000 0.000000 0.001057 Ry/Bohr/e siesta: 12 -118084.9755 -118084.7484 -118084.8019 0.1280 -4.4261 Dipole moment in unit cell = 0.0000 -0.0000 -3.8193 D Electric field for dipole correction = -0.000000 0.000000 0.001056 Ry/Bohr/e siesta: 13 -118084.9731 -118084.7499 -118084.8099 0.1275 -4.4277 Dipole moment in unit cell = 0.0000 -0.0000 -3.7171 D Electric field for dipole correction = -0.000000 0.000000 0.001027 Ry/Bohr/e siesta: 14 -118084.9409 -118084.7459 -118084.8052 0.1255 -4.4489 Dipole moment in unit cell = 0.0000 -0.0000 -3.8882 D Electric field for dipole correction = -0.000000 0.000000 0.001075 Ry/Bohr/e siesta: 15 -118084.9399 -118084.7814 -118084.8405 0.1203 -4.4533 Dipole moment in unit cell = 0.0000 -0.0000 -3.6328 D Electric field for dipole correction = -0.000000 0.000000 0.001004 Ry/Bohr/e siesta: 16 -118084.9043 -118084.8004 -118084.8289 0.1055 -4.5096 Dipole moment in unit cell = 0.0000 -0.0000 -3.4977 D Electric field for dipole correction = -0.000000 0.000000 0.000967 Ry/Bohr/e siesta: 17 -118084.8895 -118084.7967 -118084.8211 0.1009 -4.5255 Dipole moment in unit cell = 0.0000 -0.0000 -3.6062 D Electric field for dipole correction = -0.000000 0.000000 0.000997 Ry/Bohr/e siesta: 18 -118084.9054 -118084.7981 -118084.8254 0.0968 -4.5225 Dipole moment in unit cell = 0.0000 -0.0000 -3.5990 D Electric field for dipole correction = -0.000000 0.000000 0.000995 Ry/Bohr/e siesta: 19 -118084.8494 -118084.7214 -118084.7445 0.0545 -4.5199 Dipole moment in unit cell = 0.0000 -0.0000 -3.9289 D Electric field for dipole correction = -0.000000 0.000000 0.001086 Ry/Bohr/e siesta: 20 -118084.8559 -118084.7406 -118084.7762 0.0562 -4.4784 Dipole moment in unit cell = 0.0000 -0.0000 -3.8928 D Electric field for dipole correction = -0.000000 0.000000 0.001076 Ry/Bohr/e siesta: 21 -118084.8494 -118084.7254 -118084.7561 0.0405 -4.4843 Dipole moment in unit cell = 0.0000 -0.0000 -3.8571 D Electric field for dipole correction = -0.000000 0.000000 0.001066 Ry/Bohr/e siesta: 22 -118084.8499 -118084.7396 -118084.7735 0.0462 -4.4895 Dipole moment in unit cell = 0.0000 -0.0000 -3.8012 D Electric field for dipole correction = -0.000000 0.000000 0.001051 Ry/Bohr/e siesta: 23 -118084.8425 -118084.7436 -118084.7757 0.0286 -4.4979 Dipole moment in unit cell = 0.0000 -0.0000 -3.8005 D Electric field for dipole correction = -0.000000 0.000000 0.001050 Ry/Bohr/e siesta: 24 -118084.8420 -118084.7455 -118084.7804 0.0284 -4.4973 Dipole moment in unit cell = 0.0000 -0.0000 -3.7677 D Electric field for dipole correction = -0.000000 0.000000 0.001041 Ry/Bohr/e siesta: 25 -118084.8430 -118084.7467 -118084.7818 0.0286 -4.5028 Dipole moment in unit cell = 0.0000 -0.0000 -3.7192 D Electric field for dipole correction = -0.000000 0.000000 0.001028 Ry/Bohr/e siesta: 26 -118084.8386 -118084.7721 -118084.8072 0.0201 -4.5088 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: 27 -118084.8353 -118084.7913 -118084.8288 0.0278 -4.5146 Dipole moment in unit cell = 0.0000 -0.0000 -3.6723 D Electric field for dipole correction = -0.000000 0.000000 0.001015 Ry/Bohr/e siesta: 28 -118084.8370 -118084.7892 -118084.8304 0.0128 -4.5127 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: 29 -118084.8394 -118084.7873 -118084.8264 0.0121 -4.5129 Dipole moment in unit cell = 0.0000 -0.0000 -3.6512 D Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e siesta: 30 -118084.8392 -118084.7932 -118084.8296 0.0120 -4.5164 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: 31 -118084.8398 -118084.8202 -118084.8570 0.0232 -4.5115 Dipole moment in unit cell = 0.0000 -0.0000 -3.6277 D Electric field for dipole correction = -0.000000 0.000000 0.001003 Ry/Bohr/e siesta: 32 -118084.8380 -118084.8246 -118084.8608 0.0156 -4.5183 Dipole moment in unit cell = 0.0000 -0.0000 -3.6458 D Electric field for dipole correction = -0.000000 0.000000 0.001008 Ry/Bohr/e siesta: 33 -118084.8373 -118084.8301 -118084.8678 0.0130 -4.5157 Dipole moment in unit cell = 0.0000 -0.0000 -3.6446 D Electric field for dipole correction = -0.000000 0.000000 0.001007 Ry/Bohr/e siesta: 34 -118084.8371 -118084.8312 -118084.8696 0.0117 -4.5159 Dipole moment in unit cell = 0.0000 -0.0000 -3.6492 D Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e siesta: 35 -118084.8382 -118084.8277 -118084.8663 0.0161 -4.5150 Dipole moment in unit cell = 0.0000 -0.0000 -3.6304 D Electric field for dipole correction = -0.000000 0.000000 0.001003 Ry/Bohr/e siesta: 36 -118084.8368 -118084.8394 -118084.8769 0.0138 -4.5180 Dipole moment in unit cell = 0.0000 -0.0000 -3.5871 D Electric field for dipole correction = -0.000000 0.000000 0.000991 Ry/Bohr/e siesta: 37 -118084.8395 -118084.8700 -118084.9090 0.0323 -4.5246 Dipole moment in unit cell = 0.0000 -0.0000 -3.5695 D Electric field for dipole correction = -0.000000 0.000000 0.000987 Ry/Bohr/e siesta: 38 -118084.8361 -118084.8748 -118084.9123 0.0248 -4.5269 Dipole moment in unit cell = 0.0000 -0.0000 -3.5860 D Electric field for dipole correction = -0.000000 0.000000 0.000991 Ry/Bohr/e siesta: 39 -118084.8371 -118084.8383 -118084.8787 0.0118 -4.5252 Dipole moment in unit cell = 0.0000 -0.0000 -3.5807 D Electric field for dipole correction = -0.000000 0.000000 0.000990 Ry/Bohr/e siesta: 40 -118084.8367 -118084.8408 -118084.8794 0.0104 -4.5258 Dipole moment in unit cell = 0.0000 -0.0000 -3.5653 D Electric field for dipole correction = -0.000000 0.000000 0.000985 Ry/Bohr/e siesta: 41 -118084.8369 -118084.8533 -118084.8924 0.0127 -4.5267 Dipole moment in unit cell = 0.0000 -0.0000 -3.5949 D Electric field for dipole correction = -0.000000 0.000000 0.000994 Ry/Bohr/e siesta: 42 -118084.8375 -118084.8542 -118084.8934 0.0196 -4.5225 Dipole moment in unit cell = 0.0000 -0.0000 -3.5738 D Electric field for dipole correction = -0.000000 0.000000 0.000988 Ry/Bohr/e siesta: 43 -118084.8373 -118084.8553 -118084.8937 0.0138 -4.5257 Dipole moment in unit cell = 0.0000 -0.0000 -3.5555 D Electric field for dipole correction = -0.000000 0.000000 0.000983 Ry/Bohr/e siesta: 44 -118084.8376 -118084.8561 -118084.8949 0.0197 -4.5283 Dipole moment in unit cell = 0.0000 -0.0000 -3.5826 D Electric field for dipole correction = -0.000000 0.000000 0.000990 Ry/Bohr/e siesta: 45 -118084.8387 -118084.8705 -118084.9092 0.0290 -4.5242 Dipole moment in unit cell = 0.0000 -0.0000 -3.5573 D Electric field for dipole correction = -0.000000 0.000000 0.000983 Ry/Bohr/e siesta: 46 -118084.8374 -118084.8716 -118084.9095 0.0136 -4.5281 Dipole moment in unit cell = 0.0000 -0.0000 -3.5320 D Electric field for dipole correction = -0.000000 0.000000 0.000976 Ry/Bohr/e siesta: 47 -118084.8375 -118084.8760 -118084.9147 0.0138 -4.5319 Dipole moment in unit cell = 0.0000 -0.0000 -3.5531 D Electric field for dipole correction = -0.000000 0.000000 0.000982 Ry/Bohr/e siesta: 48 -118084.8370 -118084.8660 -118084.9048 0.0089 -4.5287 Dipole moment in unit cell = 0.0000 -0.0000 -3.6206 D Electric field for dipole correction = -0.000000 0.000000 0.001001 Ry/Bohr/e siesta: 49 -118084.8373 -118084.8862 -118084.9252 0.0171 -4.5185 Dipole moment in unit cell = 0.0000 -0.0000 -3.6204 D Electric field for dipole correction = -0.000000 0.000000 0.001001 Ry/Bohr/e siesta: 50 -118084.8364 -118084.8758 -118084.9139 0.0056 -4.5185 Dipole moment in unit cell = 0.0000 -0.0000 -3.6401 D Electric field for dipole correction = -0.000000 0.000000 0.001006 Ry/Bohr/e siesta: 51 -118084.8378 -118084.8663 -118084.9051 0.0151 -4.5166 Dipole moment in unit cell = 0.0000 -0.0000 -3.6511 D Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e siesta: 52 -118084.8375 -118084.8564 -118084.8939 0.0105 -4.5155 Dipole moment in unit cell = 0.0000 -0.0000 -3.6535 D Electric field for dipole correction = -0.000000 0.000000 0.001010 Ry/Bohr/e siesta: 53 -118084.8362 -118084.8521 -118084.8897 0.0051 -4.5160 Dipole moment in unit cell = 0.0000 -0.0000 -3.6498 D Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e siesta: 54 -118084.8354 -118084.8493 -118084.8880 0.0032 -4.5166 Dipole moment in unit cell = 0.0000 -0.0000 -3.6503 D Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e siesta: 55 -118084.8354 -118084.8493 -118084.8888 0.0032 -4.5165 Dipole moment in unit cell = 0.0000 -0.0000 -3.6551 D Electric field for dipole correction = -0.000000 0.000000 0.001010 Ry/Bohr/e siesta: 56 -118084.8357 -118084.8495 -118084.8889 0.0027 -4.5158 Dipole moment in unit cell = 0.0000 -0.0000 -3.6576 D Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e siesta: 57 -118084.8356 -118084.8449 -118084.8842 0.0009 -4.5149 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: 58 -118084.8355 -118084.8449 -118084.8842 0.0011 -4.5149 Dipole moment in unit cell = 0.0000 -0.0000 -3.6533 D Electric field for dipole correction = -0.000000 0.000000 0.001010 Ry/Bohr/e siesta: 59 -118084.8355 -118084.8428 -118084.8821 0.0019 -4.5155 Dipole moment in unit cell = 0.0000 -0.0000 -3.6561 D Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e siesta: 60 -118084.8354 -118084.8404 -118084.8797 0.0009 -4.5151 Dipole moment in unit cell = 0.0000 -0.0000 -3.6561 D Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e siesta: 61 -118084.8354 -118084.8404 -118084.8798 0.0008 -4.5151 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: 62 -118084.8354 -118084.8404 -118084.8798 0.0007 -4.5151 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: 63 -118084.8355 -118084.8400 -118084.8794 0.0005 -4.5149 Dipole moment in unit cell = 0.0000 -0.0000 -3.6564 D Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e siesta: E_KS(eV) = -118084.8400 siesta: Atomic forces (eV/Ang): 1 -0.250533 -3.199033 -1.929805 2 -0.055408 -0.257463 0.017047 3 0.022135 0.198041 0.035825 4 -0.323611 0.268194 -0.598441 5 -0.005110 0.158368 0.025766 6 0.169581 0.115926 -0.674313 7 0.021139 0.528770 0.043495 8 -0.005669 -0.518026 0.017465 9 0.294597 -3.530443 -1.877534 10 0.039638 -0.246928 0.014796 11 -0.025656 0.428390 -0.011153 12 -1.087729 0.764041 0.536829 13 0.176434 -0.037702 0.128786 14 -0.026247 0.167562 0.513518 15 -0.255082 -0.110207 0.078693 16 0.025131 0.200333 0.472597 17 0.087269 0.035897 0.278736 18 0.014675 0.191699 0.523408 19 -0.090284 0.210819 0.102319 20 0.534437 0.095107 0.389209 21 0.111779 0.186367 0.100544 22 -0.731649 0.387581 -0.130211 23 -0.012403 -0.078005 0.137112 24 -0.027194 -0.012012 0.643237 25 0.035627 0.131084 0.158603 26 -0.062622 -0.076712 0.144064 27 -0.019533 0.152545 0.161491 28 0.053472 -0.074392 0.132016 29 0.005744 0.205683 0.665538 30 0.020009 0.395736 0.153408 31 -0.058247 -0.028939 -0.071135 32 0.005490 0.040839 1.638363 33 0.059954 -0.029508 -0.066000 34 -0.089084 -0.015978 1.013939 35 -0.007492 0.009516 -0.030930 36 0.000939 0.054666 0.542335 37 0.012392 0.070143 0.136556 38 0.021730 0.021388 0.184695 39 0.073338 -0.724018 -0.166596 40 -0.135234 0.094342 0.063402 41 -0.103437 -0.742863 -0.055603 42 0.109022 0.100984 0.069963 43 0.030047 -0.029992 0.113217 44 0.628279 0.315653 0.094688 45 -0.001529 -0.011630 0.297559 46 0.115120 -0.148923 0.215208 47 -0.025733 -0.018726 0.131487 48 -0.504249 0.239061 0.180677 49 0.001868 0.135628 0.564137 50 -0.000241 -0.165974 0.296772 51 0.028091 -0.070408 -0.383912 52 0.054696 -0.171489 0.375826 53 -0.033265 -0.149742 -0.536266 54 -0.053424 -0.174299 0.370072 55 -0.030004 0.131966 0.489654 56 0.164739 0.025443 -0.327025 57 0.025203 0.128334 0.415287 58 -0.113195 -0.023758 -0.291328 59 -0.001819 0.162507 0.453112 60 -0.047309 0.126521 -1.225948 61 -0.010575 0.063041 0.067730 62 -0.021188 -0.069840 -0.287739 63 0.054807 0.059211 0.025039 64 0.017994 -0.061931 -0.072192 65 -0.035751 0.054843 0.031329 66 0.010290 -0.059756 -0.126099 67 0.008276 -0.136175 -0.337376 68 -0.000803 0.160085 -0.349189 69 -0.018692 -0.194032 -0.242427 70 -0.022907 0.159507 -0.227563 71 0.014532 -0.182995 -0.256754 72 0.026803 0.149351 -0.236032 73 0.001621 -0.006602 -0.020421 74 0.002099 0.010237 0.079472 75 -0.006568 -0.005680 0.003411 76 0.000903 0.013266 0.109931 77 0.009412 -0.006366 -0.001369 78 0.002064 0.010074 0.101576 79 -0.002718 0.036198 0.067272 80 0.000297 -0.029566 0.069430 81 -0.000722 0.041590 0.062313 82 0.006706 -0.035614 0.076438 83 0.005968 0.040785 0.063592 84 -0.005575 -0.034995 0.078338 85 -0.005543 0.016005 0.080026 86 -0.005571 0.059717 0.022530 87 -0.001709 0.022525 0.074428 88 -0.002714 0.064097 0.026036 89 0.005131 0.015537 0.087230 90 0.005358 0.060306 0.031867 91 -0.001692 -0.044483 -0.146753 92 0.001012 0.000514 -0.135051 93 -0.000643 -0.039996 -0.149280 94 -0.000599 0.005634 -0.129653 95 0.001411 -0.046814 -0.152436 96 -0.000938 0.004932 -0.131738 97 0.000164 0.027123 0.162307 98 0.000819 0.015278 0.181692 99 0.001194 0.027928 0.161657 100 0.001607 0.016959 0.180549 101 -0.000867 0.026576 0.160946 102 -0.000758 0.016071 0.180491 103 0.002341 -0.012570 0.030867 104 0.002454 -0.026960 0.023468 105 -0.001985 -0.011888 0.032061 106 -0.001012 -0.025622 0.021564 107 0.000039 -0.010765 0.033423 108 -0.000214 -0.024935 0.025746 109 0.000581 -0.167021 -0.168927 110 0.000981 -0.168384 -0.181931 111 -0.000428 -0.165880 -0.169257 112 -0.000847 -0.167711 -0.181657 113 -0.001222 -0.165362 -0.168730 114 -0.001056 -0.169451 -0.180642 115 -0.001412 0.061069 -0.206306 116 -0.001563 0.076537 -0.206331 117 0.000505 0.060621 -0.204820 118 -0.000513 0.074784 -0.206930 119 0.000607 0.058333 -0.207423 120 0.000216 0.076537 -0.205890 121 -0.000373 0.069057 -0.342742 122 -0.000463 0.063907 -0.337415 123 0.000073 0.069632 -0.337346 124 0.000317 0.064932 -0.334225 125 0.000176 0.068423 -0.350591 126 0.000367 0.062643 -0.348704 127 -0.000044 -0.029416 -0.205104 128 -0.000038 -0.030730 -0.207189 129 0.000044 -0.030376 -0.210038 130 -0.000041 -0.031212 -0.209389 131 0.000015 -0.028289 -0.196795 132 0.000015 -0.029094 -0.195582 133 -0.320343 2.643640 0.334932 134 1.425234 2.021129 -0.197634 ---------------------------------------- Tot -0.106069 0.230089 -1.330725 ---------------------------------------- Max 3.530443 Res 0.398735 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.530443 constrained Stress-tensor-Voigt (kbar): -17.92 -19.67 -11.07 0.31 -1.46 -0.16 (Free)E + p*V (eV/cell) -118031.2165 Target enthalpy (eV/cell) -118084.8793 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 2.087 0.684 0.030 0.219 0.264 0.220 0.072 0.066 0.098 0.106 0.061 0.086 0.082 0.098 134 2.072 0.666 0.031 0.220 0.269 0.218 0.074 0.060 0.094 0.107 0.064 0.087 0.085 0.099 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.761 1.827 -0.027 1.811 1.653 1.761 -0.125 -0.085 -0.081 0.004 0.008 0.004 0.004 0.006 2 6.779 1.851 -0.031 1.665 1.929 1.637 -0.081 -0.147 -0.073 0.006 0.006 0.004 0.006 0.006 3 6.762 1.848 -0.029 1.658 1.931 1.622 -0.074 -0.144 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.679 1.820 -0.013 1.770 1.610 1.707 -0.084 -0.066 -0.088 0.005 0.005 0.003 0.006 0.005 5 6.762 1.848 -0.029 1.659 1.930 1.622 -0.074 -0.144 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.661 1.821 -0.011 1.764 1.599 1.697 -0.082 -0.065 -0.084 0.005 0.005 0.003 0.005 0.004 7 6.784 1.849 -0.032 1.658 1.936 1.651 -0.076 -0.151 -0.079 0.006 0.006 0.004 0.006 0.006 8 6.765 1.848 -0.030 1.641 1.935 1.637 -0.079 -0.144 -0.073 0.006 0.006 0.004 0.006 0.006 9 6.782 1.835 -0.034 1.819 1.664 1.771 -0.131 -0.086 -0.084 0.005 0.008 0.004 0.004 0.007 10 6.779 1.851 -0.032 1.665 1.929 1.636 -0.081 -0.147 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.759 1.850 -0.029 1.632 1.938 1.635 -0.070 -0.143 -0.081 0.005 0.006 0.004 0.006 0.007 12 6.702 1.810 -0.016 1.806 1.633 1.682 -0.092 -0.074 -0.070 0.005 0.006 0.002 0.006 0.004 25 6.794 1.859 -0.041 1.768 1.745 1.732 -0.105 -0.104 -0.094 0.007 0.007 0.006 0.007 0.006 26 6.807 1.859 -0.043 1.747 1.757 1.764 -0.099 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.794 1.859 -0.041 1.768 1.746 1.732 -0.105 -0.104 -0.094 0.007 0.007 0.006 0.007 0.006 28 6.807 1.858 -0.043 1.748 1.756 1.764 -0.099 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.786 1.858 -0.040 1.780 1.721 1.734 -0.107 -0.100 -0.093 0.007 0.007 0.006 0.007 0.006 30 6.812 1.861 -0.045 1.744 1.746 1.784 -0.098 -0.105 -0.110 0.006 0.007 0.006 0.008 0.007 31 6.810 1.859 -0.043 1.741 1.783 1.746 -0.099 -0.112 -0.100 0.006 0.008 0.005 0.008 0.006 32 6.810 1.880 -0.053 1.799 1.666 1.784 -0.111 -0.087 -0.109 0.008 0.010 0.007 0.009 0.008 33 6.810 1.859 -0.043 1.742 1.784 1.746 -0.099 -0.112 -0.100 0.006 0.008 0.005 0.008 0.006 34 6.822 1.875 -0.052 1.804 1.678 1.789 -0.114 -0.088 -0.111 0.008 0.010 0.007 0.009 0.008 35 6.812 1.859 -0.043 1.745 1.785 1.744 -0.100 -0.113 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.785 1.859 -0.040 1.782 1.700 1.754 -0.104 -0.097 -0.102 0.006 0.008 0.006 0.006 0.006 49 6.821 1.854 -0.042 1.767 1.751 1.770 -0.104 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.824 1.854 -0.042 1.770 1.759 1.763 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.839 1.855 -0.045 1.779 1.760 1.775 -0.109 -0.103 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.823 1.854 -0.042 1.770 1.757 1.763 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.840 1.856 -0.046 1.780 1.761 1.774 -0.109 -0.103 -0.110 0.007 0.008 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.771 1.757 1.763 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.818 1.855 -0.042 1.757 1.764 1.763 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.841 1.856 -0.046 1.778 1.764 1.776 -0.109 -0.106 -0.109 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.757 1.763 1.764 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.840 1.856 -0.045 1.779 1.761 1.776 -0.109 -0.105 -0.109 0.007 0.008 0.006 0.008 0.007 59 6.821 1.856 -0.042 1.760 1.760 1.768 -0.103 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.856 1.856 -0.047 1.783 1.769 1.788 -0.113 -0.105 -0.113 0.007 0.009 0.006 0.009 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 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 75 6.832 1.855 -0.043 1.771 1.765 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.771 1.764 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.747 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 1.730 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 11.208 0.406 0.210 1.971 1.978 1.974 1.983 1.967 0.007 0.007 0.008 0.005 0.007 0.240 0.235 0.209 14 11.210 0.398 0.214 1.962 1.982 1.974 1.976 1.972 0.007 0.005 0.009 0.008 0.007 0.209 0.237 0.251 15 11.207 0.404 0.211 1.972 1.978 1.974 1.983 1.967 0.007 0.007 0.008 0.005 0.007 0.240 0.236 0.209 16 11.209 0.396 0.215 1.962 1.982 1.974 1.976 1.972 0.007 0.005 0.009 0.008 0.007 0.207 0.237 0.251 17 11.243 0.472 0.184 1.978 1.976 1.975 1.985 1.968 0.008 0.009 0.009 0.004 0.006 0.243 0.236 0.190 18 11.213 0.402 0.231 1.964 1.981 1.973 1.973 1.966 0.007 0.005 0.009 0.009 0.007 0.196 0.237 0.252 19 11.159 0.335 0.237 1.951 1.977 1.972 1.976 1.968 0.009 0.007 0.009 0.007 0.009 0.234 0.237 0.230 20 11.288 0.497 0.254 1.983 1.976 1.946 1.975 1.983 0.004 0.010 0.008 0.009 0.004 0.222 0.213 0.205 21 11.160 0.336 0.237 1.951 1.977 1.972 1.976 1.968 0.009 0.007 0.009 0.007 0.009 0.234 0.237 0.230 22 11.257 0.458 0.273 1.982 1.976 1.943 1.975 1.982 0.004 0.010 0.008 0.009 0.004 0.221 0.205 0.206 23 11.155 0.341 0.232 1.953 1.979 1.972 1.975 1.967 0.009 0.007 0.010 0.007 0.010 0.232 0.234 0.228 24 11.268 0.506 0.167 1.982 1.981 1.974 1.980 1.972 0.006 0.007 0.009 0.006 0.006 0.221 0.235 0.217 37 11.209 0.402 0.203 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.239 38 11.188 0.370 0.217 1.976 1.979 1.975 1.980 1.974 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.225 39 11.170 0.299 0.266 1.977 1.979 1.971 1.979 1.975 0.005 0.004 0.006 0.005 0.006 0.222 0.239 0.240 40 11.196 0.375 0.217 1.976 1.979 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.238 0.228 0.225 41 11.170 0.293 0.270 1.977 1.979 1.970 1.979 1.974 0.005 0.003 0.006 0.005 0.006 0.222 0.241 0.240 42 11.196 0.376 0.217 1.976 1.979 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.228 0.225 43 11.196 0.380 0.213 1.974 1.980 1.976 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.227 0.224 0.237 44 11.171 0.294 0.267 1.976 1.979 1.970 1.979 1.976 0.005 0.005 0.005 0.004 0.005 0.235 0.242 0.227 45 11.199 0.380 0.214 1.974 1.980 1.975 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.225 0.226 0.240 46 11.121 0.225 0.304 1.974 1.977 1.967 1.981 1.975 0.005 0.005 0.005 0.004 0.005 0.230 0.241 0.223 47 11.194 0.377 0.214 1.974 1.980 1.976 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.227 0.224 0.237 48 11.171 0.301 0.262 1.976 1.979 1.971 1.979 1.976 0.005 0.005 0.006 0.004 0.005 0.235 0.239 0.227 61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 62 11.175 0.322 0.244 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.235 0.231 63 11.168 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 64 11.146 0.304 0.250 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.222 0.229 65 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 66 11.150 0.306 0.250 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.224 0.229 67 11.177 0.338 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.232 0.228 68 11.180 0.339 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.229 0.233 0.232 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 0.232 0.231 0.227 70 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 0.228 0.231 0.231 71 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.227 72 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 0.228 0.231 0.231 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 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 11.184 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 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 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 = 330 MB siesta: ============================== Begin CG move = 12 ============================== outcoor: Atomic coordinates (fractional): 0.47971047 0.45330999 0.38463578 2 1 O 0.48517516 0.91863343 0.37623695 2 2 O 0.98604648 0.17046870 0.37617348 2 3 O 1.02135634 0.65789047 0.38440904 2 4 O 0.64924007 0.17048851 0.37621701 2 5 O 0.61278641 0.65788647 0.38436192 2 6 O 0.81772887 0.42187250 0.37799078 2 7 O 0.81775863 0.91888146 0.37538580 2 8 O 0.15442733 0.45266950 0.38438933 2 9 O 0.15031477 0.91838697 0.37631538 2 10 O 0.31776770 0.17070115 0.37645499 2 11 O 0.32001777 0.64880872 0.39017141 2 12 O 0.65153188 0.33751896 0.36782857 3 13 Zn 0.65044464 0.83747444 0.36552453 3 14 Zn 0.98398398 0.33753099 0.36781632 3 15 Zn 0.98495803 0.83752908 0.36554055 3 16 Zn 0.31752862 0.33654622 0.36754066 3 17 Zn 0.31775637 0.84509036 0.36574203 3 18 Zn 0.48453391 0.08554016 0.36576467 3 19 Zn 0.49451387 0.57841940 0.35370997 3 20 Zn 0.15085202 0.08548014 0.36578814 3 21 Zn 0.14432949 0.57757565 0.35430658 3 22 Zn 0.81766729 0.08790579 0.36575774 3 23 Zn 0.81756908 0.58617125 0.36622119 3 24 Zn 0.64872056 0.33332126 0.32417480 2 25 O 0.65044968 0.82571916 0.32302194 2 26 O 0.98661778 0.33329384 0.32415090 2 27 O 0.98493202 0.82584425 0.32306966 2 28 O 0.31763445 0.33404831 0.32384226 2 29 O 0.31769675 0.82341283 0.32404008 2 30 O 0.48395266 0.08062777 0.32219742 2 31 O 0.48272464 0.57999409 0.31319043 2 32 O 0.15152790 0.08054520 0.32223469 2 33 O 0.15327799 0.58046368 0.31526458 2 34 O 0.81764335 0.08102256 0.32216080 2 35 O 0.81756849 0.58328640 0.32379674 2 36 O 0.81769035 0.41145639 0.30946943 3 37 Zn 0.81768874 0.91344121 0.30938085 3 38 Zn 0.15027304 0.40657440 0.30784318 3 39 Zn 0.15158983 0.91297997 0.30946283 3 40 Zn 0.48511280 0.40547839 0.30769700 3 41 Zn 0.48387826 0.91296549 0.30945498 3 42 Zn 0.65096469 0.16362305 0.30888548 3 43 Zn 0.65682109 0.66620424 0.30660021 3 44 Zn 0.31769621 0.16270150 0.30839883 3 45 Zn 0.31686796 0.67213169 0.30552607 3 46 Zn 0.98448028 0.16365969 0.30897768 3 47 Zn 0.97935633 0.66587205 0.30682728 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 0.16075657 0.57900412 0.40542357 1 133 Al 0.46767918 0.58009548 0.40535226 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 1.3540 D Electric field for dipole correction = 0.000000 -0.000000 -0.000374 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.4443 -118084.3250 -118084.3642 0.8358 -4.2918 Dipole moment in unit cell = 0.0000 -0.0000 -228.0745 D Electric field for dipole correction = -0.000000 0.000000 0.063040 Ry/Bohr/e siesta: 2 -129601.8515 -117895.5134 -117895.5657 84.0057 -2.2300 Dipole moment in unit cell = 0.0000 -0.0000 -0.9477 D Electric field for dipole correction = -0.000000 0.000000 0.000262 Ry/Bohr/e siesta: 3 -118086.7063 -118084.3523 -118084.4893 0.8153 -4.4522 Dipole moment in unit cell = 0.0000 -0.0000 -2.1773 D Electric field for dipole correction = -0.000000 0.000000 0.000602 Ry/Bohr/e siesta: 4 -118085.9077 -118084.3605 -118084.4503 0.4362 -4.4198 Dipole moment in unit cell = 0.0000 -0.0000 -1.9938 D Electric field for dipole correction = -0.000000 0.000000 0.000551 Ry/Bohr/e siesta: 5 -118085.8765 -118084.3748 -118084.4629 0.4114 -4.4568 Dipole moment in unit cell = 0.0000 -0.0000 -2.0420 D Electric field for dipole correction = -0.000000 0.000000 0.000564 Ry/Bohr/e siesta: 6 -118085.7758 -118084.3980 -118084.4803 0.3730 -4.4904 Dipole moment in unit cell = 0.0000 -0.0000 -3.2472 D Electric field for dipole correction = -0.000000 0.000000 0.000898 Ry/Bohr/e siesta: 7 -118085.2522 -118084.4652 -118084.5381 0.2982 -4.5587 Dipole moment in unit cell = 0.0000 -0.0000 -3.6321 D Electric field for dipole correction = -0.000000 0.000000 0.001004 Ry/Bohr/e siesta: 8 -118085.0232 -118084.5069 -118084.5889 0.2181 -4.6275 Dipole moment in unit cell = 0.0000 -0.0000 -3.6517 D Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e siesta: 9 -118084.9838 -118084.5322 -118084.6171 0.1361 -4.6553 Dipole moment in unit cell = 0.0000 -0.0000 -3.6433 D Electric field for dipole correction = -0.000000 0.000000 0.001007 Ry/Bohr/e siesta: 10 -118084.9793 -118084.5536 -118084.6246 0.0997 -4.6643 Dipole moment in unit cell = 0.0000 -0.0000 -3.7645 D Electric field for dipole correction = -0.000000 0.000000 0.001041 Ry/Bohr/e siesta: 11 -118084.9762 -118084.6073 -118084.6693 0.0526 -4.6599 Dipole moment in unit cell = 0.0000 -0.0000 -3.7899 D Electric field for dipole correction = -0.000000 0.000000 0.001048 Ry/Bohr/e siesta: 12 -118084.9536 -118084.6147 -118084.6650 0.0833 -4.6517 Dipole moment in unit cell = 0.0000 -0.0000 -4.0960 D Electric field for dipole correction = -0.000000 0.000000 0.001132 Ry/Bohr/e siesta: 13 -118084.9691 -118084.6975 -118084.7613 0.0480 -4.6244 Dipole moment in unit cell = 0.0000 -0.0000 -4.4078 D Electric field for dipole correction = -0.000000 0.000000 0.001218 Ry/Bohr/e siesta: 14 -118084.9552 -118084.7444 -118084.7940 0.0477 -4.5732 Dipole moment in unit cell = 0.0000 -0.0000 -4.4074 D Electric field for dipole correction = -0.000000 0.000000 0.001218 Ry/Bohr/e siesta: 15 -118084.9516 -118084.7444 -118084.8078 0.0488 -4.5726 Dipole moment in unit cell = 0.0000 -0.0000 -4.1378 D Electric field for dipole correction = -0.000000 0.000000 0.001144 Ry/Bohr/e siesta: 16 -118084.9494 -118084.7910 -118084.8549 0.0372 -4.6164 Dipole moment in unit cell = 0.0000 -0.0000 -4.0058 D Electric field for dipole correction = -0.000000 0.000000 0.001107 Ry/Bohr/e siesta: 17 -118084.9563 -118084.8242 -118084.8843 0.0227 -4.6378 Dipole moment in unit cell = 0.0000 -0.0000 -4.0007 D Electric field for dipole correction = -0.000000 0.000000 0.001106 Ry/Bohr/e siesta: 18 -118084.9551 -118084.8330 -118084.8873 0.0212 -4.6376 Dipole moment in unit cell = 0.0000 -0.0000 -4.0236 D Electric field for dipole correction = -0.000000 0.000000 0.001112 Ry/Bohr/e siesta: 19 -118084.9491 -118084.9320 -118084.9865 0.0135 -4.6179 Dipole moment in unit cell = 0.0000 -0.0000 -4.0351 D Electric field for dipole correction = -0.000000 0.000000 0.001115 Ry/Bohr/e siesta: 20 -118084.9469 -118084.9339 -118084.9860 0.0100 -4.6145 Dipole moment in unit cell = 0.0000 -0.0000 -4.0003 D Electric field for dipole correction = -0.000000 0.000000 0.001106 Ry/Bohr/e siesta: 21 -118084.9480 -118084.9365 -118084.9909 0.0101 -4.6205 Dipole moment in unit cell = 0.0000 -0.0000 -3.9604 D Electric field for dipole correction = -0.000000 0.000000 0.001095 Ry/Bohr/e siesta: 22 -118084.9468 -118084.9452 -118084.9981 0.0135 -4.6266 Dipole moment in unit cell = 0.0000 -0.0000 -3.9434 D Electric field for dipole correction = -0.000000 0.000000 0.001090 Ry/Bohr/e siesta: 23 -118084.9468 -118084.9462 -118085.0004 0.0132 -4.6291 Dipole moment in unit cell = 0.0000 -0.0000 -3.9141 D Electric field for dipole correction = -0.000000 0.000000 0.001082 Ry/Bohr/e siesta: 24 -118084.9466 -118084.9462 -118085.0005 0.0071 -4.6334 Dipole moment in unit cell = 0.0000 -0.0000 -3.9256 D Electric field for dipole correction = -0.000000 0.000000 0.001085 Ry/Bohr/e siesta: 25 -118084.9468 -118084.9508 -118085.0053 0.0056 -4.6322 Dipole moment in unit cell = 0.0000 -0.0000 -3.9209 D Electric field for dipole correction = -0.000000 0.000000 0.001084 Ry/Bohr/e siesta: 26 -118084.9465 -118084.9524 -118085.0065 0.0049 -4.6336 Dipole moment in unit cell = 0.0000 -0.0000 -3.9648 D Electric field for dipole correction = -0.000000 0.000000 0.001096 Ry/Bohr/e siesta: 27 -118084.9469 -118084.9525 -118085.0069 0.0045 -4.6292 Dipole moment in unit cell = 0.0000 -0.0000 -3.9653 D Electric field for dipole correction = -0.000000 0.000000 0.001096 Ry/Bohr/e siesta: 28 -118084.9462 -118084.9530 -118085.0064 0.0016 -4.6294 Dipole moment in unit cell = 0.0000 -0.0000 -3.9670 D Electric field for dipole correction = -0.000000 0.000000 0.001096 Ry/Bohr/e siesta: 29 -118084.9464 -118084.9526 -118085.0069 0.0025 -4.6291 Dipole moment in unit cell = 0.0000 -0.0000 -3.9763 D Electric field for dipole correction = -0.000000 0.000000 0.001099 Ry/Bohr/e siesta: 30 -118084.9466 -118084.9512 -118085.0051 0.0019 -4.6282 Dipole moment in unit cell = 0.0000 -0.0000 -3.9793 D Electric field for dipole correction = -0.000000 0.000000 0.001100 Ry/Bohr/e siesta: 31 -118084.9464 -118084.9511 -118085.0049 0.0009 -4.6277 Dipole moment in unit cell = 0.0000 -0.0000 -3.9779 D Electric field for dipole correction = -0.000000 0.000000 0.001099 Ry/Bohr/e siesta: 32 -118084.9465 -118084.9523 -118085.0062 0.0008 -4.6277 Dipole moment in unit cell = 0.0000 -0.0000 -3.9766 D Electric field for dipole correction = -0.000000 0.000000 0.001099 Ry/Bohr/e siesta: 33 -118084.9464 -118084.9520 -118085.0059 0.0008 -4.6278 Dipole moment in unit cell = 0.0000 -0.0000 -3.9787 D Electric field for dipole correction = -0.000000 0.000000 0.001100 Ry/Bohr/e siesta: 34 -118084.9465 -118084.9509 -118085.0048 0.0009 -4.6276 Dipole moment in unit cell = 0.0000 -0.0000 -3.9768 D Electric field for dipole correction = -0.000000 0.000000 0.001099 Ry/Bohr/e siesta: 35 -118084.9466 -118084.9484 -118085.0023 0.0003 -4.6275 Dipole moment in unit cell = 0.0000 -0.0000 -3.9741 D Electric field for dipole correction = -0.000000 0.000000 0.001098 Ry/Bohr/e siesta: E_KS(eV) = -118084.9480 siesta: Atomic forces (eV/Ang): 1 -0.258975 -2.145859 -1.136241 2 -0.014031 -0.151895 0.069110 3 0.064793 0.224815 0.008058 4 0.170062 -0.059193 -0.244529 5 -0.051428 0.222260 -0.000324 6 -0.163398 -0.048718 -0.307096 7 0.002796 0.606044 0.025834 8 -0.013602 -0.473218 0.017789 9 0.288203 -2.105014 -0.906906 10 0.018111 -0.144542 0.060485 11 -0.016871 0.453214 -0.015743 12 -0.999561 0.624683 0.486680 13 0.139840 -0.061102 0.187685 14 -0.033976 -0.064796 0.566833 15 -0.189303 -0.089227 0.150198 16 0.034168 -0.041095 0.543010 17 0.062773 0.272288 0.447715 18 0.005590 0.056415 0.422619 19 -0.082140 0.172801 0.110771 20 0.515548 0.257786 -0.452241 21 0.091706 0.151041 0.111290 22 -0.654808 0.468171 0.128364 23 -0.007788 -0.047741 0.129131 24 -0.014518 -0.038945 0.715550 25 0.056768 0.071735 0.176834 26 -0.030997 0.003058 0.134535 27 -0.031033 0.098082 0.172070 28 0.035617 -0.009932 0.120233 29 -0.014385 0.133149 0.731071 30 0.006990 0.377323 0.119763 31 -0.035758 -0.023200 -0.048315 32 0.214402 -0.034940 1.915674 33 0.040442 -0.023453 -0.045732 34 -0.233515 -0.065465 0.899480 35 -0.005149 0.017630 -0.010639 36 0.017095 0.041702 0.477946 37 -0.002562 0.121921 0.123378 38 0.005335 -0.038911 0.163645 39 0.115515 -0.638306 -0.299836 40 -0.095396 0.016900 0.055363 41 -0.122289 -0.728775 -0.208931 42 0.082634 0.011059 0.061982 43 0.009604 0.004872 0.091939 44 0.507702 0.224037 0.042719 45 -0.006528 0.073912 0.248090 46 0.088717 0.153090 -0.000806 47 -0.009671 0.008434 0.096338 48 -0.419327 0.170356 0.041582 49 0.004445 0.112025 0.544788 50 0.001405 -0.139327 0.291741 51 0.016067 -0.071615 -0.298830 52 0.048216 -0.144271 0.375690 53 -0.022624 -0.161737 -0.468256 54 -0.048625 -0.146012 0.368501 55 -0.022998 0.111042 0.499209 56 0.164157 0.034021 -0.248521 57 0.019477 0.109237 0.425947 58 -0.104184 -0.019699 -0.183461 59 -0.003080 0.131414 0.442820 60 -0.058626 0.145733 -1.090836 61 -0.011404 0.058804 0.061168 62 -0.024440 -0.051929 -0.245660 63 0.049789 0.053573 0.022653 64 0.014316 -0.055194 -0.037531 65 -0.029829 0.049400 0.028878 66 0.017531 -0.048629 -0.103274 67 0.014494 -0.107850 -0.295664 68 -0.000159 0.118035 -0.314615 69 -0.009309 -0.165922 -0.223472 70 -0.018190 0.127246 -0.208751 71 -0.001188 -0.152514 -0.234066 72 0.021343 0.113623 -0.215231 73 0.001912 -0.005546 -0.020380 74 0.002935 0.009090 0.060882 75 -0.005195 -0.004194 0.000635 76 0.002154 0.013136 0.082702 77 0.007742 -0.004961 -0.003766 78 -0.000092 0.009258 0.076390 79 -0.003729 0.027300 0.055205 80 0.000046 -0.020999 0.058447 81 -0.001742 0.032971 0.053524 82 0.005336 -0.028112 0.068348 83 0.008140 0.031859 0.053080 84 -0.003932 -0.026753 0.069055 85 -0.004707 0.021613 0.081228 86 -0.003594 0.052255 0.034372 87 -0.001469 0.028935 0.077547 88 -0.001967 0.056394 0.040562 89 0.004038 0.021626 0.088734 90 0.002624 0.052847 0.044800 91 -0.000241 -0.038136 -0.136717 92 0.002152 -0.004094 -0.130800 93 -0.001217 -0.035401 -0.140977 94 -0.001034 0.000576 -0.126502 95 0.000520 -0.039972 -0.141297 96 -0.001642 0.000314 -0.127230 97 0.000077 0.025512 0.161117 98 0.000621 0.016970 0.175305 99 0.000995 0.026509 0.160994 100 0.001195 0.018660 0.175221 101 -0.000547 0.025063 0.160066 102 -0.000180 0.017735 0.174902 103 0.002457 -0.013770 0.027166 104 0.002541 -0.024913 0.022446 105 -0.001779 -0.013390 0.027442 106 -0.000843 -0.023590 0.020038 107 -0.000275 -0.012205 0.029062 108 -0.000495 -0.022896 0.024385 109 0.000479 -0.167823 -0.169451 110 0.000668 -0.168612 -0.178819 111 -0.000227 -0.166644 -0.169816 112 -0.000423 -0.167889 -0.178705 113 -0.001312 -0.166028 -0.169456 114 -0.001156 -0.169437 -0.178116 115 -0.001169 0.063506 -0.205621 116 -0.001420 0.074259 -0.206026 117 0.000178 0.063043 -0.204010 118 -0.000729 0.072456 -0.206515 119 0.000696 0.060837 -0.206447 120 0.000287 0.074015 -0.205224 121 -0.000338 0.068401 -0.342335 122 -0.000377 0.064938 -0.337795 123 0.000090 0.069044 -0.336853 124 0.000330 0.065930 -0.334488 125 0.000121 0.067788 -0.350144 126 0.000228 0.063686 -0.349073 127 -0.000045 -0.029637 -0.205398 128 -0.000023 -0.030648 -0.207594 129 0.000047 -0.030562 -0.210321 130 -0.000037 -0.031117 -0.209794 131 0.000012 -0.028506 -0.197085 132 -0.000006 -0.029007 -0.195987 133 -0.439013 1.530518 -0.920139 134 1.321189 1.165214 -0.968309 ---------------------------------------- Tot -0.027155 0.389321 -1.097876 ---------------------------------------- Max 2.145859 Res 0.306201 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.145859 constrained Stress-tensor-Voigt (kbar): -17.36 -18.56 -10.26 0.22 -0.96 -0.14 (Free)E + p*V (eV/cell) -118034.0659 Target enthalpy (eV/cell) -118085.0017 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 2.184 0.803 0.023 0.220 0.292 0.220 0.074 0.062 0.093 0.096 0.056 0.083 0.076 0.089 134 2.148 0.764 0.025 0.221 0.286 0.218 0.075 0.059 0.090 0.098 0.058 0.084 0.079 0.091 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.741 1.827 -0.026 1.786 1.643 1.765 -0.117 -0.079 -0.083 0.005 0.007 0.004 0.004 0.007 2 6.778 1.850 -0.031 1.672 1.927 1.632 -0.081 -0.146 -0.073 0.006 0.006 0.004 0.006 0.006 3 6.756 1.849 -0.029 1.667 1.916 1.618 -0.075 -0.142 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.665 1.824 -0.013 1.763 1.606 1.695 -0.084 -0.064 -0.084 0.005 0.005 0.003 0.005 0.004 5 6.755 1.849 -0.028 1.667 1.916 1.618 -0.075 -0.142 -0.077 0.006 0.006 0.004 0.006 0.007 6 6.656 1.826 -0.013 1.760 1.598 1.690 -0.083 -0.063 -0.082 0.005 0.004 0.003 0.005 0.004 7 6.785 1.849 -0.032 1.664 1.934 1.649 -0.078 -0.152 -0.078 0.006 0.006 0.004 0.006 0.006 8 6.763 1.849 -0.029 1.652 1.924 1.635 -0.080 -0.143 -0.073 0.006 0.006 0.004 0.006 0.006 9 6.751 1.831 -0.029 1.786 1.651 1.770 -0.119 -0.080 -0.085 0.005 0.007 0.004 0.004 0.007 10 6.778 1.851 -0.031 1.673 1.926 1.631 -0.082 -0.146 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.757 1.850 -0.029 1.640 1.934 1.628 -0.071 -0.143 -0.080 0.006 0.006 0.004 0.006 0.007 12 6.690 1.814 -0.017 1.800 1.643 1.662 -0.091 -0.079 -0.065 0.005 0.005 0.003 0.006 0.004 25 6.796 1.859 -0.041 1.768 1.747 1.733 -0.105 -0.105 -0.094 0.007 0.007 0.006 0.007 0.006 26 6.808 1.858 -0.043 1.749 1.758 1.764 -0.100 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.796 1.859 -0.041 1.767 1.748 1.734 -0.105 -0.105 -0.094 0.007 0.007 0.006 0.007 0.006 28 6.809 1.858 -0.043 1.750 1.757 1.764 -0.100 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.790 1.858 -0.040 1.781 1.726 1.736 -0.107 -0.101 -0.094 0.007 0.007 0.006 0.007 0.006 30 6.811 1.860 -0.045 1.747 1.746 1.780 -0.099 -0.105 -0.109 0.006 0.007 0.006 0.008 0.007 31 6.809 1.859 -0.043 1.745 1.779 1.746 -0.099 -0.111 -0.100 0.006 0.008 0.005 0.008 0.006 32 6.812 1.876 -0.051 1.795 1.680 1.781 -0.110 -0.092 -0.108 0.008 0.010 0.006 0.009 0.008 33 6.809 1.859 -0.043 1.745 1.779 1.746 -0.099 -0.112 -0.100 0.006 0.008 0.005 0.008 0.006 34 6.829 1.873 -0.052 1.804 1.691 1.789 -0.114 -0.090 -0.111 0.008 0.010 0.007 0.009 0.008 35 6.811 1.859 -0.043 1.748 1.779 1.745 -0.100 -0.112 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.791 1.858 -0.041 1.782 1.708 1.755 -0.105 -0.098 -0.102 0.006 0.008 0.006 0.007 0.006 49 6.821 1.854 -0.042 1.768 1.751 1.770 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.824 1.854 -0.042 1.771 1.758 1.764 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.838 1.855 -0.045 1.778 1.761 1.773 -0.109 -0.103 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.771 1.756 1.763 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.838 1.856 -0.045 1.779 1.762 1.772 -0.109 -0.103 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.771 1.756 1.763 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.818 1.855 -0.042 1.758 1.762 1.763 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.839 1.856 -0.045 1.776 1.765 1.775 -0.109 -0.106 -0.109 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.758 1.761 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.838 1.855 -0.045 1.777 1.762 1.775 -0.109 -0.106 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.821 1.855 -0.042 1.761 1.760 1.767 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.854 1.855 -0.047 1.781 1.770 1.786 -0.112 -0.106 -0.112 0.007 0.009 0.006 0.009 0.007 73 6.831 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.773 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.771 1.765 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.767 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.041 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 -0.042 1.767 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.766 1.747 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.042 1.767 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.748 1.770 -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 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 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 11.206 0.404 0.209 1.971 1.978 1.974 1.983 1.968 0.007 0.007 0.008 0.005 0.007 0.240 0.235 0.211 14 11.202 0.391 0.216 1.961 1.982 1.973 1.975 1.972 0.007 0.005 0.009 0.008 0.007 0.211 0.236 0.248 15 11.205 0.401 0.210 1.971 1.978 1.974 1.983 1.967 0.007 0.007 0.008 0.005 0.007 0.240 0.235 0.211 16 11.201 0.389 0.217 1.962 1.981 1.973 1.975 1.972 0.007 0.005 0.009 0.008 0.007 0.210 0.237 0.248 17 11.239 0.468 0.184 1.978 1.976 1.975 1.985 1.969 0.008 0.009 0.009 0.004 0.006 0.243 0.235 0.191 18 11.206 0.397 0.230 1.962 1.981 1.973 1.973 1.967 0.007 0.005 0.009 0.009 0.007 0.199 0.237 0.249 19 11.156 0.332 0.240 1.949 1.977 1.970 1.975 1.968 0.009 0.007 0.010 0.007 0.009 0.235 0.237 0.230 20 11.279 0.475 0.258 1.982 1.976 1.949 1.975 1.982 0.004 0.010 0.008 0.009 0.005 0.226 0.213 0.209 21 11.157 0.333 0.239 1.949 1.977 1.970 1.976 1.968 0.009 0.007 0.010 0.007 0.009 0.235 0.236 0.230 22 11.247 0.441 0.276 1.982 1.975 1.945 1.975 1.982 0.004 0.010 0.007 0.009 0.004 0.225 0.203 0.210 23 11.151 0.335 0.236 1.952 1.978 1.969 1.974 1.967 0.009 0.007 0.010 0.008 0.010 0.233 0.234 0.229 24 11.264 0.499 0.166 1.981 1.981 1.973 1.981 1.972 0.006 0.007 0.009 0.006 0.006 0.222 0.234 0.219 37 11.206 0.398 0.205 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.238 38 11.186 0.367 0.218 1.976 1.979 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.226 39 11.169 0.300 0.264 1.977 1.979 1.971 1.979 1.975 0.005 0.004 0.006 0.005 0.006 0.222 0.239 0.240 40 11.195 0.375 0.217 1.976 1.979 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.228 0.225 41 11.168 0.294 0.268 1.977 1.979 1.970 1.979 1.974 0.005 0.003 0.006 0.005 0.006 0.223 0.240 0.239 42 11.195 0.374 0.217 1.976 1.979 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.228 0.225 43 11.195 0.378 0.214 1.974 1.980 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.236 44 11.169 0.298 0.263 1.976 1.979 1.971 1.979 1.976 0.005 0.005 0.006 0.004 0.005 0.234 0.240 0.228 45 11.195 0.377 0.216 1.974 1.980 1.975 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.226 0.226 0.238 46 11.119 0.224 0.302 1.974 1.978 1.968 1.981 1.975 0.005 0.004 0.005 0.004 0.005 0.230 0.240 0.224 47 11.193 0.376 0.215 1.974 1.980 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.236 48 11.169 0.304 0.259 1.976 1.979 1.971 1.979 1.976 0.005 0.005 0.006 0.004 0.005 0.234 0.238 0.227 61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.233 62 11.174 0.322 0.243 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.234 0.232 63 11.168 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 64 11.147 0.305 0.249 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.222 0.229 65 11.169 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 66 11.152 0.307 0.249 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.224 0.230 67 11.176 0.338 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.229 68 11.179 0.339 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.232 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 0.232 0.231 0.227 70 11.174 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.230 0.231 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 0.232 0.231 0.228 72 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 0.229 0.230 0.231 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 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 11.184 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 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 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 3. Mean atomic displacement = 0.0539 * Maximum dynamic memory allocated = 335 MB siesta: ============================== Begin CG move = 13 ============================== outcoor: Atomic coordinates (fractional): 0.47820595 0.44442789 0.38402891 2 1 O 0.48536632 0.91804361 0.37647050 2 2 O 0.98665110 0.17181381 0.37619236 2 3 O 1.02566814 0.65630475 0.38483248 2 4 O 0.64870822 0.17188683 0.37622812 2 5 O 0.60886717 0.65660851 0.38473941 2 6 O 0.81771259 0.42534578 0.37814554 2 7 O 0.81766227 0.91615281 0.37547053 2 8 O 0.15597198 0.44476555 0.38396721 2 9 O 0.15021723 0.91779565 0.37653460 2 10 O 0.31768448 0.17352823 0.37646155 2 11 O 0.31417696 0.65094828 0.39159332 2 12 O 0.65234793 0.33707233 0.36811344 3 13 Zn 0.65019214 0.83642392 0.36628111 3 14 Zn 0.98295024 0.33702921 0.36805869 3 15 Zn 0.98521855 0.83661466 0.36626936 3 16 Zn 0.31787680 0.33876690 0.36839791 3 17 Zn 0.31778221 0.84591857 0.36612328 3 18 Zn 0.48405236 0.08637268 0.36591440 3 19 Zn 0.49816068 0.58014707 0.35231095 3 20 Zn 0.15136500 0.08620162 0.36594035 3 21 Zn 0.14019723 0.57986154 0.35398874 3 22 Zn 0.81763279 0.08773983 0.36592662 3 23 Zn 0.81749101 0.58608868 0.36732468 3 24 Zn 0.64903517 0.33384531 0.32443225 2 25 O 0.65027949 0.82563610 0.32322142 2 26 O 0.98648744 0.33396053 0.32439473 2 27 O 0.98516017 0.82566427 0.32324719 2 28 O 0.31748194 0.33498650 0.32493961 2 29 O 0.31770986 0.82520627 0.32419412 2 30 O 0.48374553 0.08049377 0.32213315 2 31 O 0.48466978 0.57952026 0.31496861 2 32 O 0.15176907 0.08041156 0.32217273 2 33 O 0.15144073 0.57992648 0.31577030 2 34 O 0.81761937 0.08112493 0.32213727 2 35 O 0.81772091 0.58367831 0.32446489 2 36 O 0.81763542 0.41219195 0.30960264 3 37 Zn 0.81767576 0.91314140 0.30958043 3 38 Zn 0.15117322 0.40290056 0.30733603 3 39 Zn 0.15102791 0.91294495 0.30951809 3 40 Zn 0.48424064 0.40126698 0.30728425 3 41 Zn 0.48440101 0.91287328 0.30951644 3 42 Zn 0.65098566 0.16365615 0.30898891 3 43 Zn 0.66014453 0.66749654 0.30644507 3 44 Zn 0.31763319 0.16332853 0.30868987 3 45 Zn 0.31729087 0.67441245 0.30529247 3 46 Zn 0.98445617 0.16369344 0.30908365 3 47 Zn 0.97653150 0.66688349 0.30664777 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 0.15835217 0.58519205 0.40338329 1 133 Al 0.47504061 0.58456323 0.40345732 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 -9.5025 D Electric field for dipole correction = -0.000000 0.000000 0.002627 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.3311 -118085.6370 -118085.6907 0.3030 -3.9825 Dipole moment in unit cell = -0.0000 0.0000 24.7414 D Electric field for dipole correction = 0.000000 -0.000000 -0.006839 Ry/Bohr/e siesta: 2 -118197.5538 -118080.0231 -118080.0253 2.4125 -1.5935 Dipole moment in unit cell = 0.0000 -0.0000 -8.5644 D Electric field for dipole correction = -0.000000 0.000000 0.002367 Ry/Bohr/e siesta: 3 -118086.8943 -118085.6466 -118085.8196 0.2789 -3.9643 Dipole moment in unit cell = 0.0000 -0.0000 -3.3969 D Electric field for dipole correction = -0.000000 0.000000 0.000939 Ry/Bohr/e siesta: 4 -118086.5589 -118085.3748 -118085.3764 0.5288 -4.0989 Dipole moment in unit cell = 0.0000 -0.0000 -4.2644 D Electric field for dipole correction = -0.000000 0.000000 0.001179 Ry/Bohr/e siesta: 5 -118086.1222 -118085.4652 -118085.5336 0.4570 -4.1613 Dipole moment in unit cell = 0.0000 -0.0000 -4.4393 D Electric field for dipole correction = -0.000000 0.000000 0.001227 Ry/Bohr/e siesta: 6 -118086.0122 -118085.4856 -118085.5631 0.3774 -4.1842 Dipole moment in unit cell = 0.0000 -0.0000 -4.7225 D Electric field for dipole correction = -0.000000 0.000000 0.001305 Ry/Bohr/e siesta: 7 -118085.9147 -118085.5255 -118085.6091 0.0909 -4.2004 Dipole moment in unit cell = 0.0000 -0.0000 -4.7404 D Electric field for dipole correction = -0.000000 0.000000 0.001310 Ry/Bohr/e siesta: 8 -118085.9146 -118085.5285 -118085.5807 0.0841 -4.1984 Dipole moment in unit cell = 0.0000 -0.0000 -4.0410 D Electric field for dipole correction = -0.000000 0.000000 0.001117 Ry/Bohr/e siesta: 9 -118086.0393 -118085.5479 -118085.5981 0.5881 -4.2127 Dipole moment in unit cell = 0.0000 -0.0000 -4.0472 D Electric field for dipole correction = -0.000000 0.000000 0.001119 Ry/Bohr/e siesta: 10 -118086.0227 -118085.5473 -118085.6258 0.4970 -4.2187 Dipole moment in unit cell = 0.0000 -0.0000 -2.8965 D Electric field for dipole correction = -0.000000 0.000000 0.000801 Ry/Bohr/e siesta: 11 -118085.8870 -118085.6800 -118085.7614 0.4879 -4.4494 Dipole moment in unit cell = 0.0000 -0.0000 -2.4852 D Electric field for dipole correction = -0.000000 0.000000 0.000687 Ry/Bohr/e siesta: 12 -118085.9276 -118085.6685 -118085.7673 0.5286 -4.4942 Dipole moment in unit cell = 0.0000 -0.0000 -2.6324 D Electric field for dipole correction = -0.000000 0.000000 0.000728 Ry/Bohr/e siesta: 13 -118085.8549 -118085.6808 -118085.7783 0.3668 -4.5087 Dipole moment in unit cell = 0.0000 -0.0000 -2.6996 D Electric field for dipole correction = -0.000000 0.000000 0.000746 Ry/Bohr/e siesta: 14 -118085.8347 -118085.6813 -118085.7779 0.1959 -4.5227 Dipole moment in unit cell = 0.0000 -0.0000 -2.8047 D Electric field for dipole correction = -0.000000 0.000000 0.000775 Ry/Bohr/e siesta: 15 -118085.8416 -118085.6743 -118085.7505 0.0851 -4.5269 Dipole moment in unit cell = 0.0000 -0.0000 -2.7612 D Electric field for dipole correction = -0.000000 0.000000 0.000763 Ry/Bohr/e siesta: 16 -118085.8384 -118085.6677 -118085.7182 0.0877 -4.5304 Dipole moment in unit cell = 0.0000 -0.0000 -3.1777 D Electric field for dipole correction = -0.000000 0.000000 0.000878 Ry/Bohr/e siesta: 17 -118085.8281 -118085.6447 -118085.6984 0.0846 -4.4597 Dipole moment in unit cell = 0.0000 -0.0000 -2.4540 D Electric field for dipole correction = -0.000000 0.000000 0.000678 Ry/Bohr/e siesta: 18 -118085.8434 -118085.6465 -118085.6983 0.2804 -4.5369 Dipole moment in unit cell = 0.0000 -0.0000 -4.0914 D Electric field for dipole correction = -0.000000 0.000000 0.001131 Ry/Bohr/e siesta: 19 -118085.8777 -118085.6614 -118085.7539 0.0843 -4.3487 Dipole moment in unit cell = 0.0000 -0.0000 -4.3530 D Electric field for dipole correction = -0.000000 0.000000 0.001203 Ry/Bohr/e siesta: 20 -118085.8669 -118085.6415 -118085.6618 0.0531 -4.2767 Dipole moment in unit cell = 0.0000 -0.0000 -3.4696 D Electric field for dipole correction = -0.000000 0.000000 0.000959 Ry/Bohr/e siesta: 21 -118085.8365 -118085.6686 -118085.6991 0.2352 -4.3954 Dipole moment in unit cell = 0.0000 -0.0000 -3.4412 D Electric field for dipole correction = -0.000000 0.000000 0.000951 Ry/Bohr/e siesta: 22 -118085.8334 -118085.6685 -118085.7347 0.1235 -4.4095 Dipole moment in unit cell = 0.0000 -0.0000 -3.3560 D Electric field for dipole correction = -0.000000 0.000000 0.000928 Ry/Bohr/e siesta: 23 -118085.8476 -118085.6859 -118085.7409 0.0418 -4.4423 Dipole moment in unit cell = 0.0000 -0.0000 -3.3262 D Electric field for dipole correction = -0.000000 0.000000 0.000919 Ry/Bohr/e siesta: 24 -118085.8431 -118085.6822 -118085.7170 0.0368 -4.4446 Dipole moment in unit cell = 0.0000 -0.0000 -3.4560 D Electric field for dipole correction = -0.000000 0.000000 0.000955 Ry/Bohr/e siesta: 25 -118085.8313 -118085.7135 -118085.7494 0.0308 -4.4289 Dipole moment in unit cell = 0.0000 -0.0000 -3.5522 D Electric field for dipole correction = -0.000000 0.000000 0.000982 Ry/Bohr/e siesta: 26 -118085.8316 -118085.7321 -118085.7646 0.0275 -4.4134 Dipole moment in unit cell = 0.0000 -0.0000 -3.5728 D Electric field for dipole correction = -0.000000 0.000000 0.000988 Ry/Bohr/e siesta: 27 -118085.8339 -118085.7487 -118085.7813 0.0331 -4.4155 Dipole moment in unit cell = 0.0000 -0.0000 -3.5128 D Electric field for dipole correction = -0.000000 0.000000 0.000971 Ry/Bohr/e siesta: 28 -118085.8289 -118085.7672 -118085.7977 0.0309 -4.4227 Dipole moment in unit cell = 0.0000 -0.0000 -3.4354 D Electric field for dipole correction = -0.000000 0.000000 0.000950 Ry/Bohr/e siesta: 29 -118085.8300 -118085.7791 -118085.8122 0.0323 -4.4362 Dipole moment in unit cell = 0.0000 -0.0000 -3.3969 D Electric field for dipole correction = -0.000000 0.000000 0.000939 Ry/Bohr/e siesta: 30 -118085.8245 -118085.7879 -118085.8215 0.0223 -4.4354 Dipole moment in unit cell = 0.0000 -0.0000 -3.3780 D Electric field for dipole correction = -0.000000 0.000000 0.000934 Ry/Bohr/e siesta: 31 -118085.8244 -118085.8100 -118085.8467 0.0086 -4.4392 Dipole moment in unit cell = 0.0000 -0.0000 -3.3483 D Electric field for dipole correction = -0.000000 0.000000 0.000925 Ry/Bohr/e siesta: 32 -118085.8241 -118085.8171 -118085.8536 0.0059 -4.4451 Dipole moment in unit cell = 0.0000 -0.0000 -3.3379 D Electric field for dipole correction = -0.000000 0.000000 0.000923 Ry/Bohr/e siesta: 33 -118085.8239 -118085.8182 -118085.8549 0.0053 -4.4466 Dipole moment in unit cell = 0.0000 -0.0000 -3.3571 D Electric field for dipole correction = -0.000000 0.000000 0.000928 Ry/Bohr/e siesta: 34 -118085.8232 -118085.8268 -118085.8636 0.0054 -4.4426 Dipole moment in unit cell = 0.0000 -0.0000 -3.3864 D Electric field for dipole correction = -0.000000 0.000000 0.000936 Ry/Bohr/e siesta: 35 -118085.8237 -118085.8250 -118085.8621 0.0033 -4.4382 Dipole moment in unit cell = 0.0000 -0.0000 -3.3699 D Electric field for dipole correction = -0.000000 0.000000 0.000931 Ry/Bohr/e siesta: 36 -118085.8233 -118085.8301 -118085.8666 0.0045 -4.4406 Dipole moment in unit cell = 0.0000 -0.0000 -3.3935 D Electric field for dipole correction = -0.000000 0.000000 0.000938 Ry/Bohr/e siesta: 37 -118085.8234 -118085.8288 -118085.8658 0.0018 -4.4371 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: 38 -118085.8235 -118085.8290 -118085.8657 0.0019 -4.4365 Dipole moment in unit cell = 0.0000 -0.0000 -3.3954 D Electric field for dipole correction = -0.000000 0.000000 0.000938 Ry/Bohr/e siesta: 39 -118085.8235 -118085.8299 -118085.8665 0.0018 -4.4369 Dipole moment in unit cell = 0.0000 -0.0000 -3.3728 D Electric field for dipole correction = -0.000000 0.000000 0.000932 Ry/Bohr/e siesta: 40 -118085.8235 -118085.8313 -118085.8679 0.0015 -4.4405 Dipole moment in unit cell = 0.0000 -0.0000 -3.3715 D Electric field for dipole correction = -0.000000 0.000000 0.000932 Ry/Bohr/e siesta: 41 -118085.8237 -118085.8294 -118085.8661 0.0006 -4.4409 Dipole moment in unit cell = 0.0000 -0.0000 -3.3741 D Electric field for dipole correction = -0.000000 0.000000 0.000933 Ry/Bohr/e siesta: 42 -118085.8237 -118085.8287 -118085.8653 0.0007 -4.4404 Dipole moment in unit cell = 0.0000 -0.0000 -3.3741 D Electric field for dipole correction = -0.000000 0.000000 0.000933 Ry/Bohr/e siesta: 43 -118085.8236 -118085.8286 -118085.8651 0.0004 -4.4404 Dipole moment in unit cell = 0.0000 -0.0000 -3.3768 D Electric field for dipole correction = -0.000000 0.000000 0.000933 Ry/Bohr/e siesta: E_KS(eV) = -118085.8266 siesta: Atomic forces (eV/Ang): 1 -0.051398 0.275809 -0.320086 2 -0.000499 -0.093718 0.089774 3 -0.110964 -0.169102 0.069920 4 -0.975172 0.505127 -0.589850 5 0.111718 -0.172829 0.066864 6 0.609384 0.297986 -0.706230 7 -0.010375 0.020965 0.237634 8 -0.000163 -0.294559 0.112400 9 0.057212 0.083454 -0.125603 10 -0.021946 -0.072921 0.086157 11 -0.006849 -0.101462 0.002874 12 0.603070 0.495751 0.662844 13 0.021602 0.196352 0.020803 14 -0.027168 0.297730 0.127470 15 -0.030445 0.182869 -0.003200 16 0.028056 0.290681 0.107817 17 -0.019110 -0.092754 0.147760 18 -0.008866 0.151462 0.187661 19 -0.088255 0.131583 0.068427 20 0.444813 -0.462140 1.766603 21 0.092108 0.140036 0.064571 22 -0.365712 -0.431407 -0.107304 23 0.003087 -0.079216 0.101064 24 0.017715 0.349047 0.277288 25 0.079041 0.096873 0.047295 26 -0.035903 -0.049202 0.245405 27 -0.076006 0.101172 0.040384 28 0.015824 -0.036878 0.233790 29 0.013961 0.109291 0.253381 30 0.017599 0.168639 0.099552 31 -0.002146 0.005165 -0.000601 32 -0.157171 0.003375 -0.541026 33 -0.001411 0.003300 0.003585 34 0.078536 0.004726 0.153683 35 -0.002736 -0.033658 0.033497 36 -0.023877 0.061312 0.548559 37 0.027475 -0.062136 0.095635 38 0.023150 0.059829 0.121253 39 0.042720 -0.244738 0.256321 40 -0.064507 0.071717 0.034656 41 -0.077953 -0.050129 0.227272 42 0.047992 0.094844 0.037489 43 0.015857 0.013508 0.118147 44 0.330274 0.268933 0.035463 45 0.008519 0.031482 0.294162 46 0.000961 -0.239404 0.398626 47 -0.012834 0.031508 0.133492 48 -0.326461 0.206698 0.142429 49 -0.003993 0.162990 0.592140 50 -0.004360 -0.186737 0.338806 51 0.049524 -0.022944 -0.454318 52 0.051846 -0.187681 0.363638 53 -0.048069 -0.053948 -0.483002 54 -0.046340 -0.195035 0.361305 55 -0.038011 0.151255 0.494472 56 0.117451 -0.023478 -0.193513 57 0.030586 0.144004 0.422708 58 -0.107045 -0.048706 -0.224490 59 0.000915 0.199000 0.499847 60 -0.008565 0.052793 -1.072392 61 -0.009100 0.062737 0.086001 62 -0.004397 -0.096115 -0.307136 63 0.050290 0.056591 0.047573 64 0.031565 -0.052866 -0.105402 65 -0.032772 0.051971 0.054117 66 -0.018003 -0.053424 -0.118687 67 -0.004231 -0.188134 -0.378578 68 -0.003091 0.216060 -0.336473 69 -0.052836 -0.220681 -0.245802 70 -0.018882 0.186532 -0.218907 71 0.060843 -0.214296 -0.262593 72 0.024135 0.194792 -0.233012 73 0.000884 -0.006059 -0.029921 74 -0.001163 0.012464 0.083095 75 -0.006820 -0.005223 -0.007860 76 -0.001098 0.011436 0.132310 77 0.010403 -0.005571 -0.013346 78 0.007576 0.009279 0.119533 79 0.000034 0.048345 0.075976 80 0.001004 -0.042799 0.071465 81 0.003319 0.050051 0.062793 82 0.007284 -0.043023 0.069823 83 -0.000722 0.049899 0.068061 84 -0.006857 -0.045406 0.077002 85 -0.005159 0.009126 0.084983 86 -0.010243 0.068658 0.019458 87 -0.002353 0.012678 0.079374 88 -0.004704 0.073521 0.015135 89 0.005387 0.007642 0.091529 90 0.011982 0.068473 0.024284 91 -0.004879 -0.050702 -0.152973 92 -0.002042 0.005680 -0.131249 93 0.000654 -0.042191 -0.150086 94 0.001211 0.009265 -0.125866 95 0.003304 -0.054359 -0.161321 96 0.000306 0.010525 -0.128657 97 0.000324 0.029578 0.160743 98 0.001266 0.012985 0.185966 99 0.001228 0.029767 0.159255 100 0.002550 0.014739 0.182190 101 -0.001047 0.028581 0.159026 102 -0.002169 0.014032 0.183031 103 0.002044 -0.011531 0.032160 104 0.002094 -0.028269 0.021507 105 -0.002443 -0.010125 0.035202 106 -0.001324 -0.027162 0.020401 107 0.000783 -0.009194 0.036005 108 0.000436 -0.026390 0.023967 109 0.000730 -0.167148 -0.167482 110 0.001625 -0.167919 -0.184562 111 -0.000810 -0.166169 -0.167730 112 -0.001803 -0.167372 -0.183879 113 -0.000989 -0.165696 -0.167389 114 -0.000747 -0.169450 -0.181844 115 -0.001880 0.058566 -0.206488 116 -0.001741 0.078878 -0.205746 117 0.001205 0.058150 -0.205296 118 -0.000090 0.077229 -0.206775 119 0.000367 0.055658 -0.208231 120 -0.000031 0.079447 -0.206227 121 -0.000425 0.069979 -0.343158 122 -0.000634 0.062949 -0.337144 123 0.000020 0.070407 -0.337973 124 0.000237 0.064067 -0.334081 125 0.000320 0.069327 -0.351091 126 0.000628 0.061670 -0.348500 127 -0.000038 -0.029232 -0.204929 128 -0.000080 -0.030818 -0.206929 129 0.000040 -0.030249 -0.209898 130 -0.000051 -0.031324 -0.209121 131 0.000014 -0.028121 -0.196629 132 0.000065 -0.029199 -0.195320 133 -0.157214 -0.797504 -0.191118 134 -0.101048 -0.511979 -0.994987 ---------------------------------------- Tot -0.041074 0.482522 -1.395120 ---------------------------------------- Max 1.766603 Res 0.215644 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.766603 constrained Stress-tensor-Voigt (kbar): -18.51 -17.07 -12.42 -0.03 -0.03 0.03 (Free)E + p*V (eV/cell) -118032.9219 Target enthalpy (eV/cell) -118085.8631 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 2.101 0.696 0.028 0.226 0.252 0.212 0.087 0.074 0.091 0.102 0.065 0.083 0.084 0.101 134 2.135 0.728 0.026 0.223 0.269 0.214 0.086 0.063 0.092 0.101 0.066 0.086 0.081 0.099 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.700 1.816 -0.014 1.721 1.643 1.757 -0.093 -0.075 -0.081 0.004 0.007 0.003 0.004 0.007 2 6.786 1.849 -0.032 1.663 1.934 1.645 -0.083 -0.148 -0.072 0.006 0.006 0.004 0.006 0.006 3 6.767 1.847 -0.029 1.658 1.934 1.627 -0.073 -0.145 -0.079 0.006 0.006 0.004 0.006 0.007 4 6.723 1.828 -0.023 1.784 1.631 1.736 -0.090 -0.070 -0.099 0.006 0.005 0.003 0.006 0.005 5 6.767 1.847 -0.029 1.658 1.934 1.627 -0.073 -0.145 -0.079 0.006 0.006 0.004 0.006 0.007 6 6.709 1.825 -0.019 1.780 1.624 1.727 -0.088 -0.070 -0.095 0.006 0.005 0.003 0.006 0.005 7 6.791 1.847 -0.032 1.647 1.942 1.667 -0.073 -0.152 -0.083 0.006 0.006 0.004 0.006 0.007 8 6.773 1.847 -0.030 1.640 1.942 1.644 -0.081 -0.146 -0.071 0.006 0.006 0.004 0.006 0.006 9 6.707 1.820 -0.017 1.724 1.644 1.763 -0.096 -0.074 -0.083 0.004 0.007 0.004 0.004 0.008 10 6.786 1.849 -0.032 1.664 1.934 1.645 -0.083 -0.148 -0.072 0.006 0.006 0.004 0.006 0.006 11 6.764 1.848 -0.029 1.643 1.937 1.635 -0.071 -0.144 -0.081 0.006 0.006 0.004 0.006 0.007 12 6.700 1.801 -0.011 1.800 1.643 1.674 -0.088 -0.070 -0.071 0.005 0.005 0.002 0.005 0.004 25 6.795 1.859 -0.041 1.770 1.746 1.731 -0.105 -0.105 -0.094 0.007 0.007 0.006 0.007 0.006 26 6.806 1.859 -0.042 1.745 1.757 1.764 -0.098 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.795 1.859 -0.041 1.769 1.746 1.733 -0.105 -0.105 -0.094 0.006 0.007 0.006 0.007 0.006 28 6.805 1.858 -0.042 1.746 1.756 1.763 -0.099 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.790 1.858 -0.040 1.783 1.725 1.732 -0.107 -0.101 -0.093 0.006 0.007 0.006 0.007 0.006 30 6.809 1.861 -0.045 1.744 1.744 1.781 -0.098 -0.105 -0.108 0.006 0.007 0.006 0.008 0.007 31 6.810 1.859 -0.043 1.741 1.784 1.745 -0.099 -0.112 -0.099 0.006 0.008 0.005 0.008 0.006 32 6.822 1.878 -0.053 1.810 1.664 1.788 -0.117 -0.078 -0.112 0.008 0.010 0.008 0.009 0.008 33 6.810 1.859 -0.043 1.741 1.785 1.745 -0.099 -0.112 -0.100 0.006 0.008 0.005 0.008 0.006 34 6.819 1.873 -0.051 1.807 1.672 1.786 -0.115 -0.083 -0.111 0.007 0.009 0.007 0.008 0.007 35 6.813 1.859 -0.043 1.745 1.786 1.744 -0.100 -0.113 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.785 1.859 -0.040 1.781 1.696 1.757 -0.104 -0.096 -0.101 0.006 0.008 0.006 0.006 0.006 49 6.820 1.854 -0.042 1.766 1.751 1.769 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.822 1.854 -0.042 1.769 1.759 1.762 -0.106 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.840 1.855 -0.045 1.780 1.759 1.776 -0.109 -0.102 -0.110 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.770 1.758 1.762 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.841 1.856 -0.046 1.781 1.759 1.776 -0.109 -0.102 -0.110 0.007 0.008 0.006 0.008 0.007 54 6.822 1.854 -0.042 1.770 1.758 1.762 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.817 1.855 -0.042 1.756 1.764 1.763 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.839 1.856 -0.046 1.779 1.761 1.775 -0.109 -0.105 -0.109 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.756 1.763 1.763 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.838 1.856 -0.045 1.779 1.760 1.775 -0.109 -0.105 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.819 1.855 -0.042 1.757 1.761 1.767 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.856 1.856 -0.047 1.785 1.766 1.788 -0.113 -0.104 -0.113 0.007 0.009 0.006 0.009 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 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 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.768 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 -0.042 1.768 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.199 0.395 0.213 1.971 1.978 1.974 1.983 1.966 0.008 0.007 0.008 0.005 0.007 0.241 0.236 0.209 14 11.207 0.391 0.219 1.963 1.982 1.974 1.977 1.972 0.007 0.005 0.008 0.008 0.007 0.205 0.238 0.253 15 11.197 0.393 0.213 1.971 1.978 1.974 1.983 1.966 0.008 0.007 0.008 0.005 0.007 0.240 0.236 0.209 16 11.206 0.390 0.219 1.963 1.982 1.974 1.977 1.971 0.007 0.005 0.008 0.008 0.007 0.204 0.239 0.252 17 11.207 0.420 0.201 1.976 1.976 1.975 1.984 1.967 0.008 0.008 0.008 0.004 0.006 0.243 0.236 0.195 18 11.216 0.400 0.233 1.964 1.981 1.973 1.973 1.965 0.007 0.005 0.009 0.009 0.006 0.197 0.240 0.253 19 11.163 0.342 0.233 1.953 1.978 1.972 1.977 1.968 0.009 0.007 0.009 0.007 0.009 0.233 0.236 0.231 20 11.241 0.447 0.285 1.982 1.977 1.938 1.973 1.982 0.004 0.011 0.007 0.009 0.005 0.221 0.200 0.201 21 11.163 0.343 0.233 1.952 1.978 1.972 1.977 1.968 0.009 0.007 0.009 0.007 0.009 0.233 0.236 0.231 22 11.234 0.430 0.290 1.982 1.976 1.940 1.973 1.982 0.005 0.010 0.007 0.009 0.005 0.222 0.202 0.202 23 11.163 0.352 0.226 1.956 1.979 1.973 1.976 1.968 0.009 0.007 0.009 0.007 0.009 0.230 0.233 0.228 24 11.253 0.482 0.181 1.981 1.980 1.974 1.980 1.970 0.006 0.007 0.009 0.006 0.006 0.220 0.237 0.213 37 11.211 0.405 0.202 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.223 0.227 0.239 38 11.190 0.372 0.216 1.976 1.979 1.976 1.980 1.974 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.226 39 11.174 0.311 0.260 1.978 1.979 1.971 1.978 1.975 0.004 0.004 0.006 0.006 0.006 0.222 0.236 0.241 40 11.194 0.374 0.218 1.976 1.979 1.975 1.980 1.974 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.225 41 11.174 0.306 0.264 1.978 1.979 1.971 1.978 1.974 0.004 0.004 0.006 0.006 0.006 0.221 0.237 0.241 42 11.194 0.374 0.217 1.976 1.979 1.975 1.980 1.974 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.225 43 11.198 0.382 0.213 1.974 1.980 1.976 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.224 0.238 44 11.177 0.300 0.266 1.977 1.979 1.971 1.979 1.976 0.005 0.005 0.006 0.004 0.005 0.236 0.241 0.228 45 11.204 0.383 0.214 1.974 1.980 1.976 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.226 0.241 46 11.135 0.253 0.288 1.975 1.977 1.968 1.981 1.976 0.005 0.005 0.005 0.004 0.005 0.230 0.239 0.223 47 11.196 0.380 0.213 1.974 1.980 1.976 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.224 0.237 48 11.176 0.305 0.261 1.977 1.979 1.971 1.979 1.976 0.005 0.005 0.006 0.004 0.005 0.235 0.239 0.228 61 11.168 0.329 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 62 11.176 0.322 0.244 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.236 0.231 63 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 64 11.147 0.304 0.250 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.223 0.229 65 11.169 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 66 11.150 0.306 0.249 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.224 0.229 67 11.178 0.337 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.233 0.227 68 11.179 0.339 0.234 1.976 1.980 1.974 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.233 0.232 69 11.175 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.231 0.226 70 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 0.228 0.231 0.232 71 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.231 0.227 72 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 0.228 0.231 0.232 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 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 0.227 93 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 341 MB siesta: ============================== Begin CG move = 14 ============================== outcoor: Atomic coordinates (fractional): 0.47831166 0.44505200 0.38407156 2 1 O 0.48535289 0.91808506 0.37645409 2 2 O 0.98660862 0.17171929 0.37619103 2 3 O 1.02536517 0.65641617 0.38480272 2 4 O 0.64874559 0.17178858 0.37622734 2 5 O 0.60914256 0.65669830 0.38471289 2 6 O 0.81771373 0.42510172 0.37813467 2 7 O 0.81766904 0.91634454 0.37546457 2 8 O 0.15586344 0.44532093 0.38399687 2 9 O 0.15022409 0.91783720 0.37651920 2 10 O 0.31769033 0.17332959 0.37646109 2 11 O 0.31458737 0.65079794 0.39149341 2 12 O 0.65229059 0.33710372 0.36809342 3 13 Zn 0.65020988 0.83649774 0.36622794 3 14 Zn 0.98302288 0.33706447 0.36804166 3 15 Zn 0.98520024 0.83667891 0.36621815 3 16 Zn 0.31785233 0.33861086 0.36833767 3 17 Zn 0.31778040 0.84586038 0.36609649 3 18 Zn 0.48408620 0.08631418 0.36590388 3 19 Zn 0.49790443 0.58002567 0.35240925 3 20 Zn 0.15132896 0.08615092 0.36592965 3 21 Zn 0.14048759 0.57970092 0.35401107 3 22 Zn 0.81763521 0.08775149 0.36591475 3 23 Zn 0.81749650 0.58609448 0.36724714 3 24 Zn 0.64901307 0.33380849 0.32441416 2 25 O 0.65029145 0.82564193 0.32320741 2 26 O 0.98649660 0.33391368 0.32437760 2 27 O 0.98514414 0.82567691 0.32323472 2 28 O 0.31749265 0.33492057 0.32486250 2 29 O 0.31770894 0.82508025 0.32418329 2 30 O 0.48376009 0.08050319 0.32213767 2 31 O 0.48453310 0.57955355 0.31484366 2 32 O 0.15175212 0.08042095 0.32217708 2 33 O 0.15156982 0.57996422 0.31573476 2 34 O 0.81762106 0.08111774 0.32213892 2 35 O 0.81771020 0.58365078 0.32441794 2 36 O 0.81763928 0.41214027 0.30959328 3 37 Zn 0.81767667 0.91316247 0.30956641 3 38 Zn 0.15110997 0.40315871 0.30737166 3 39 Zn 0.15106739 0.91294741 0.30951420 3 40 Zn 0.48430193 0.40156290 0.30731325 3 41 Zn 0.48436428 0.91287976 0.30951212 3 42 Zn 0.65098419 0.16365383 0.30898164 3 43 Zn 0.65991100 0.66740574 0.30645597 3 44 Zn 0.31763762 0.16328447 0.30866942 3 45 Zn 0.31726116 0.67425219 0.30530888 3 46 Zn 0.98445786 0.16369107 0.30907621 3 47 Zn 0.97672999 0.66681242 0.30666039 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 0.15852112 0.58475725 0.40352665 1 133 Al 0.47452335 0.58424930 0.40359047 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 -2.8674 D Electric field for dipole correction = -0.000000 0.000000 0.000793 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118085.8276 -118085.8059 -118085.8424 0.0975 -4.5224 Dipole moment in unit cell = 0.0000 -0.0000 -12.9930 D Electric field for dipole correction = -0.000000 0.000000 0.003591 Ry/Bohr/e siesta: 2 -118089.7609 -118084.9461 -118085.0112 0.3266 -4.1904 Dipole moment in unit cell = 0.0000 -0.0000 -4.8186 D Electric field for dipole correction = -0.000000 0.000000 0.001332 Ry/Bohr/e siesta: 3 -118086.0828 -118085.7665 -118085.7783 0.1604 -4.3671 Dipole moment in unit cell = 0.0000 -0.0000 -3.3683 D Electric field for dipole correction = -0.000000 0.000000 0.000931 Ry/Bohr/e siesta: 4 -118085.8345 -118085.8014 -118085.8052 0.0246 -4.4670 Dipole moment in unit cell = 0.0000 -0.0000 -3.3384 D Electric field for dipole correction = -0.000000 0.000000 0.000923 Ry/Bohr/e siesta: 5 -118085.8319 -118085.8022 -118085.8350 0.0177 -4.4696 Dipole moment in unit cell = 0.0000 -0.0000 -3.3217 D Electric field for dipole correction = -0.000000 0.000000 0.000918 Ry/Bohr/e siesta: 6 -118085.8288 -118085.8038 -118085.8381 0.0173 -4.4697 Dipole moment in unit cell = 0.0000 -0.0000 -3.3962 D Electric field for dipole correction = -0.000000 0.000000 0.000939 Ry/Bohr/e siesta: 7 -118085.8241 -118085.8082 -118085.8446 0.0188 -4.4542 Dipole moment in unit cell = 0.0000 -0.0000 -3.3946 D Electric field for dipole correction = -0.000000 0.000000 0.000938 Ry/Bohr/e siesta: 8 -118085.8243 -118085.8082 -118085.8490 0.0164 -4.4549 Dipole moment in unit cell = 0.0000 -0.0000 -3.4547 D Electric field for dipole correction = -0.000000 0.000000 0.000955 Ry/Bohr/e siesta: 9 -118085.8275 -118085.8146 -118085.8548 0.0077 -4.4503 Dipole moment in unit cell = 0.0000 -0.0000 -3.4526 D Electric field for dipole correction = -0.000000 0.000000 0.000954 Ry/Bohr/e siesta: 10 -118085.8277 -118085.8156 -118085.8519 0.0088 -4.4508 Dipole moment in unit cell = 0.0000 -0.0000 -3.4331 D Electric field for dipole correction = -0.000000 0.000000 0.000949 Ry/Bohr/e siesta: 11 -118085.8272 -118085.8210 -118085.8570 0.0062 -4.4525 Dipole moment in unit cell = 0.0000 -0.0000 -3.4302 D Electric field for dipole correction = -0.000000 0.000000 0.000948 Ry/Bohr/e siesta: 12 -118085.8264 -118085.8219 -118085.8582 0.0028 -4.4521 Dipole moment in unit cell = 0.0000 -0.0000 -3.4178 D Electric field for dipole correction = -0.000000 0.000000 0.000945 Ry/Bohr/e siesta: 13 -118085.8265 -118085.8242 -118085.8612 0.0024 -4.4536 Dipole moment in unit cell = 0.0000 -0.0000 -3.4159 D Electric field for dipole correction = -0.000000 0.000000 0.000944 Ry/Bohr/e siesta: 14 -118085.8263 -118085.8244 -118085.8614 0.0020 -4.4537 Dipole moment in unit cell = 0.0000 -0.0000 -3.4125 D Electric field for dipole correction = -0.000000 0.000000 0.000943 Ry/Bohr/e siesta: 15 -118085.8262 -118085.8246 -118085.8617 0.0015 -4.4542 Dipole moment in unit cell = 0.0000 -0.0000 -3.4114 D Electric field for dipole correction = -0.000000 0.000000 0.000943 Ry/Bohr/e siesta: 16 -118085.8261 -118085.8254 -118085.8626 0.0003 -4.4545 Dipole moment in unit cell = 0.0000 -0.0000 -3.4112 D Electric field for dipole correction = -0.000000 0.000000 0.000943 Ry/Bohr/e siesta: E_KS(eV) = -118085.8254 siesta: Atomic forces (eV/Ang): 1 -0.088045 0.119087 -0.377736 2 -0.001508 -0.095069 0.088175 3 -0.099407 -0.141111 0.065781 4 -0.849644 0.443682 -0.540867 5 0.101006 -0.144538 0.062479 6 0.506736 0.244814 -0.643989 7 -0.009668 0.062263 0.221469 8 -0.001536 -0.304516 0.105966 9 0.080420 -0.041168 -0.176772 10 -0.019000 -0.075648 0.084158 11 -0.007256 -0.064494 0.002413 12 0.475298 0.489805 0.647992 13 0.027965 0.179847 0.030480 14 -0.024064 0.274579 0.141189 15 -0.037904 0.165969 0.005586 16 0.025697 0.270915 0.120266 17 -0.012334 -0.061416 0.147593 18 -0.008639 0.148144 0.206066 19 -0.087330 0.132187 0.070145 20 0.428754 -0.417965 1.575242 21 0.090289 0.141009 0.065867 22 -0.400952 -0.374752 -0.092743 23 0.002305 -0.080299 0.102531 24 0.016748 0.318603 0.321360 25 0.077978 0.094661 0.057425 26 -0.035606 -0.045624 0.238811 27 -0.073665 0.100588 0.050349 28 0.017188 -0.035012 0.227115 29 0.011585 0.109876 0.285627 30 0.017017 0.183599 0.102633 31 -0.004400 0.003468 -0.002717 32 -0.125513 0.000961 -0.296150 33 0.001505 0.001561 0.001282 34 0.058719 0.000691 0.209389 35 -0.003112 -0.029345 0.030783 36 -0.021069 0.059306 0.544407 37 0.026624 -0.045538 0.096652 38 0.021780 0.052885 0.123331 39 0.049840 -0.289855 0.208150 40 -0.068875 0.065640 0.038084 41 -0.081824 -0.087275 0.190752 42 0.050250 0.088117 0.040499 43 0.015950 0.013086 0.113771 44 0.349094 0.266523 0.039749 45 0.007244 0.030955 0.296663 46 0.010457 -0.224315 0.365258 47 -0.012902 0.030765 0.130059 48 -0.345765 0.204917 0.129878 49 -0.003498 0.159455 0.589610 50 -0.004001 -0.183474 0.335744 51 0.047563 -0.026787 -0.442077 52 0.051653 -0.184541 0.364803 53 -0.046616 -0.061408 -0.480847 54 -0.046529 -0.191543 0.362181 55 -0.037193 0.148714 0.495365 56 0.120431 -0.019837 -0.196931 57 0.030012 0.141795 0.423435 58 -0.107022 -0.046886 -0.221300 59 0.000680 0.194630 0.497133 60 -0.011694 0.059000 -1.072814 61 -0.009256 0.062247 0.084108 62 -0.005790 -0.092899 -0.303428 63 0.050327 0.056218 0.045460 64 0.030383 -0.052826 -0.101518 65 -0.032650 0.051645 0.051980 66 -0.015587 -0.052913 -0.118136 67 -0.003068 -0.182497 -0.373348 68 -0.002894 0.209282 -0.335347 69 -0.049765 -0.216930 -0.244675 70 -0.018950 0.182435 -0.218454 71 0.056615 -0.210123 -0.261148 72 0.024065 0.189234 -0.232107 73 0.000954 -0.006030 -0.029083 74 -0.000870 0.012129 0.081648 75 -0.006721 -0.005174 -0.007061 76 -0.000854 0.011471 0.128972 77 0.010231 -0.005548 -0.012482 78 0.007044 0.009221 0.116629 79 -0.000222 0.046879 0.074791 80 0.000942 -0.041222 0.070708 81 0.002982 0.048878 0.062360 82 0.007180 -0.041913 0.069812 83 -0.000107 0.048665 0.067235 84 -0.006684 -0.044048 0.076562 85 -0.005140 0.009960 0.084722 86 -0.009797 0.067579 0.020516 87 -0.002292 0.013764 0.079209 88 -0.004512 0.072366 0.016911 89 0.005310 0.008575 0.091329 90 0.011346 0.067446 0.025726 91 -0.004569 -0.049783 -0.151959 92 -0.001766 0.004926 -0.131280 93 0.000527 -0.041651 -0.149555 94 0.001057 0.008602 -0.125931 95 0.003126 -0.053306 -0.160063 96 0.000185 0.009736 -0.128616 97 0.000301 0.029304 0.160766 98 0.001225 0.013250 0.185204 99 0.001225 0.029564 0.159360 100 0.002467 0.014985 0.181684 101 -0.001022 0.028367 0.159101 102 -0.002055 0.014258 0.182436 103 0.002066 -0.011745 0.031839 104 0.002124 -0.028066 0.021551 105 -0.002395 -0.010401 0.034667 106 -0.001304 -0.026916 0.020366 107 0.000705 -0.009439 0.035530 108 0.000353 -0.026179 0.023968 109 0.000709 -0.167201 -0.167564 110 0.001559 -0.167927 -0.184105 111 -0.000770 -0.166213 -0.167818 112 -0.001710 -0.167366 -0.183463 113 -0.001011 -0.165727 -0.167479 114 -0.000773 -0.169412 -0.181529 115 -0.001830 0.058929 -0.206374 116 -0.001721 0.078608 -0.205704 117 0.001132 0.058511 -0.205151 118 -0.000130 0.076945 -0.206692 119 0.000392 0.056037 -0.208051 120 -0.000014 0.079120 -0.206098 121 -0.000428 0.069918 -0.342946 122 -0.000620 0.063099 -0.337040 123 0.000020 0.070351 -0.337733 124 0.000242 0.064213 -0.333944 125 0.000296 0.069264 -0.350867 126 0.000598 0.061826 -0.348366 127 -0.000038 -0.029294 -0.205184 128 -0.000076 -0.030844 -0.207195 129 0.000040 -0.030305 -0.210151 130 -0.000051 -0.031348 -0.209388 131 0.000014 -0.028181 -0.196884 132 0.000061 -0.029224 -0.195588 133 -0.205576 -0.609669 -0.292131 134 0.062562 -0.372800 -1.046806 ---------------------------------------- Tot -0.068431 0.482371 -1.434542 ---------------------------------------- Max 1.575242 Res 0.203890 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.575242 constrained Stress-tensor-Voigt (kbar): -18.39 -17.17 -12.20 -0.00 -0.11 0.02 (Free)E + p*V (eV/cell) -118033.1825 Target enthalpy (eV/cell) -118085.8628 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 2.109 0.704 0.028 0.226 0.255 0.212 0.086 0.073 0.092 0.102 0.064 0.083 0.083 0.100 134 2.137 0.731 0.026 0.223 0.270 0.214 0.086 0.063 0.093 0.101 0.065 0.086 0.081 0.099 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.703 1.816 -0.014 1.726 1.643 1.757 -0.095 -0.075 -0.081 0.004 0.007 0.003 0.004 0.007 2 6.785 1.849 -0.032 1.664 1.934 1.644 -0.083 -0.148 -0.072 0.006 0.006 0.004 0.006 0.006 3 6.766 1.847 -0.029 1.659 1.933 1.626 -0.074 -0.145 -0.079 0.006 0.006 0.004 0.006 0.007 4 6.718 1.827 -0.022 1.783 1.629 1.733 -0.090 -0.070 -0.098 0.006 0.005 0.003 0.006 0.005 5 6.766 1.847 -0.029 1.659 1.933 1.626 -0.074 -0.145 -0.079 0.006 0.006 0.004 0.006 0.007 6 6.704 1.824 -0.018 1.779 1.622 1.723 -0.087 -0.069 -0.094 0.006 0.005 0.003 0.006 0.005 7 6.791 1.847 -0.032 1.648 1.942 1.666 -0.073 -0.152 -0.083 0.006 0.006 0.004 0.006 0.006 8 6.772 1.847 -0.030 1.641 1.942 1.643 -0.081 -0.146 -0.071 0.006 0.006 0.004 0.006 0.006 9 6.710 1.820 -0.018 1.729 1.644 1.763 -0.098 -0.074 -0.083 0.004 0.007 0.004 0.004 0.008 10 6.785 1.849 -0.032 1.664 1.934 1.643 -0.083 -0.148 -0.072 0.006 0.006 0.004 0.006 0.006 11 6.763 1.848 -0.029 1.643 1.937 1.634 -0.071 -0.144 -0.081 0.006 0.006 0.004 0.006 0.007 12 6.699 1.801 -0.011 1.800 1.643 1.673 -0.088 -0.071 -0.070 0.005 0.005 0.002 0.005 0.004 25 6.795 1.859 -0.041 1.769 1.746 1.732 -0.105 -0.105 -0.094 0.007 0.007 0.006 0.007 0.006 26 6.806 1.859 -0.042 1.745 1.757 1.764 -0.098 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.795 1.859 -0.041 1.769 1.746 1.733 -0.105 -0.105 -0.094 0.006 0.007 0.006 0.007 0.006 28 6.806 1.858 -0.042 1.746 1.756 1.763 -0.099 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.790 1.858 -0.040 1.783 1.725 1.733 -0.107 -0.101 -0.093 0.006 0.007 0.006 0.007 0.006 30 6.809 1.861 -0.045 1.744 1.744 1.781 -0.098 -0.105 -0.108 0.006 0.007 0.006 0.008 0.007 31 6.810 1.859 -0.043 1.741 1.784 1.745 -0.099 -0.112 -0.100 0.006 0.008 0.005 0.008 0.006 32 6.821 1.878 -0.053 1.809 1.666 1.788 -0.116 -0.079 -0.112 0.008 0.010 0.007 0.009 0.008 33 6.810 1.859 -0.043 1.742 1.784 1.745 -0.099 -0.112 -0.100 0.006 0.008 0.005 0.008 0.006 34 6.819 1.873 -0.051 1.807 1.673 1.786 -0.115 -0.083 -0.111 0.007 0.009 0.007 0.009 0.007 35 6.813 1.859 -0.043 1.745 1.786 1.744 -0.100 -0.113 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.785 1.859 -0.040 1.781 1.697 1.757 -0.104 -0.096 -0.102 0.006 0.008 0.006 0.006 0.006 49 6.820 1.854 -0.042 1.766 1.751 1.769 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.823 1.854 -0.042 1.769 1.759 1.762 -0.106 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.840 1.855 -0.045 1.780 1.759 1.776 -0.109 -0.103 -0.110 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.770 1.758 1.762 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.841 1.856 -0.046 1.781 1.759 1.776 -0.109 -0.103 -0.110 0.007 0.008 0.006 0.008 0.007 54 6.822 1.854 -0.042 1.770 1.758 1.762 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.817 1.855 -0.042 1.756 1.764 1.763 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.839 1.856 -0.045 1.779 1.762 1.775 -0.109 -0.105 -0.109 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.756 1.763 1.763 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.838 1.856 -0.045 1.779 1.760 1.775 -0.109 -0.105 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.819 1.855 -0.042 1.757 1.761 1.767 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.856 1.856 -0.047 1.785 1.767 1.788 -0.113 -0.104 -0.113 0.007 0.009 0.006 0.009 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 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 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.768 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 -0.042 1.768 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 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 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.200 0.395 0.212 1.971 1.978 1.974 1.983 1.967 0.008 0.007 0.008 0.005 0.007 0.241 0.236 0.209 14 11.207 0.391 0.219 1.963 1.982 1.974 1.977 1.972 0.007 0.005 0.008 0.008 0.007 0.205 0.238 0.252 15 11.198 0.394 0.213 1.971 1.978 1.974 1.983 1.967 0.008 0.007 0.008 0.005 0.007 0.240 0.236 0.209 16 11.206 0.390 0.219 1.963 1.982 1.974 1.977 1.972 0.007 0.005 0.008 0.008 0.007 0.204 0.239 0.252 17 11.210 0.423 0.200 1.976 1.976 1.975 1.984 1.968 0.008 0.008 0.008 0.004 0.006 0.243 0.236 0.195 18 11.215 0.400 0.232 1.964 1.981 1.973 1.973 1.965 0.007 0.005 0.009 0.009 0.007 0.197 0.240 0.253 19 11.162 0.341 0.234 1.952 1.977 1.972 1.976 1.968 0.009 0.007 0.009 0.007 0.009 0.233 0.236 0.231 20 11.243 0.449 0.283 1.982 1.977 1.938 1.973 1.982 0.004 0.011 0.007 0.009 0.005 0.221 0.201 0.201 21 11.163 0.342 0.234 1.952 1.977 1.972 1.977 1.968 0.009 0.007 0.009 0.007 0.009 0.233 0.236 0.231 22 11.235 0.431 0.289 1.982 1.976 1.941 1.973 1.982 0.005 0.010 0.007 0.009 0.005 0.222 0.202 0.202 23 11.162 0.351 0.227 1.956 1.979 1.973 1.976 1.968 0.009 0.007 0.009 0.007 0.009 0.230 0.233 0.228 24 11.253 0.483 0.180 1.981 1.980 1.974 1.980 1.970 0.006 0.007 0.009 0.006 0.006 0.220 0.237 0.214 37 11.210 0.405 0.202 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.223 0.227 0.239 38 11.190 0.372 0.216 1.976 1.979 1.976 1.980 1.974 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.226 39 11.174 0.310 0.260 1.978 1.979 1.971 1.978 1.975 0.004 0.004 0.006 0.005 0.006 0.222 0.236 0.241 40 11.194 0.374 0.218 1.976 1.979 1.975 1.980 1.974 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.225 41 11.174 0.305 0.264 1.978 1.979 1.971 1.978 1.974 0.004 0.003 0.006 0.006 0.006 0.221 0.237 0.241 42 11.194 0.374 0.217 1.976 1.979 1.975 1.980 1.974 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.225 43 11.198 0.381 0.213 1.974 1.980 1.976 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.224 0.238 44 11.176 0.300 0.266 1.977 1.979 1.971 1.979 1.976 0.005 0.005 0.006 0.004 0.005 0.236 0.241 0.228 45 11.204 0.383 0.214 1.974 1.980 1.976 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.227 0.226 0.241 46 11.133 0.251 0.289 1.975 1.977 1.968 1.981 1.976 0.005 0.005 0.005 0.004 0.005 0.230 0.239 0.223 47 11.196 0.380 0.213 1.974 1.980 1.976 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.224 0.237 48 11.176 0.305 0.261 1.977 1.979 1.971 1.979 1.976 0.005 0.005 0.006 0.004 0.005 0.235 0.239 0.228 61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 62 11.176 0.322 0.244 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.236 0.231 63 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 64 11.147 0.304 0.250 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.223 0.229 65 11.169 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 66 11.150 0.306 0.249 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.224 0.229 67 11.178 0.337 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.233 0.228 68 11.179 0.339 0.234 1.976 1.980 1.974 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.233 0.232 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 0.233 0.231 0.227 70 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 0.228 0.231 0.232 71 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.231 0.227 72 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 0.228 0.231 0.232 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 4. Mean atomic displacement = 0.0397 * Maximum dynamic memory allocated = 344 MB siesta: ============================== Begin CG move = 15 ============================== outcoor: Atomic coordinates (fractional): 0.47720514 0.44271776 0.38335056 2 1 O 0.48540792 0.91732899 0.37665373 2 2 O 0.98614486 0.17135442 0.37628699 2 3 O 1.02110939 0.65846503 0.38421113 2 4 O 0.64924495 0.17142185 0.37631616 2 5 O 0.61122113 0.65769137 0.38396530 2 6 O 0.81764302 0.42664973 0.37848883 2 7 O 0.81762582 0.91363651 0.37563767 2 8 O 0.15693227 0.44238492 0.38361235 2 9 O 0.15006276 0.91719398 0.37670849 2 10 O 0.31761304 0.17391735 0.37646661 2 11 O 0.31579868 0.65438656 0.39286015 2 12 O 0.65275739 0.33800112 0.36823205 3 13 Zn 0.64996158 0.83774211 0.36667811 3 14 Zn 0.98241485 0.33786206 0.36813193 3 15 Zn 0.98546228 0.83794832 0.36663038 3 16 Zn 0.31788795 0.33900978 0.36883089 3 17 Zn 0.31773099 0.84700754 0.36650694 3 18 Zn 0.48333338 0.08736967 0.36605040 3 19 Zn 0.50203789 0.57817533 0.35407568 3 20 Zn 0.15211244 0.08722003 0.36607120 3 21 Zn 0.13637594 0.57829319 0.35377647 3 22 Zn 0.81763898 0.08722620 0.36611187 3 23 Zn 0.81758275 0.58792594 0.36806080 3 24 Zn 0.64964592 0.33453974 0.32458010 2 25 O 0.64999344 0.82534731 0.32360041 2 26 O 0.98595566 0.33472818 0.32452928 2 27 O 0.98533780 0.82541118 0.32360432 2 28 O 0.31751872 0.33588187 0.32562544 2 29 O 0.31782810 0.82676355 0.32437549 2 30 O 0.48365979 0.08047772 0.32211205 2 31 O 0.48435058 0.57939755 0.31504712 2 32 O 0.15184452 0.08038449 0.32215769 2 33 O 0.15133896 0.57978503 0.31619218 2 34 O 0.81759191 0.08098137 0.32217279 2 35 O 0.81762019 0.58413060 0.32538664 2 36 O 0.81779998 0.41212534 0.30977024 3 37 Zn 0.81781903 0.91336890 0.30980230 3 38 Zn 0.15175289 0.40021389 0.30748194 3 39 Zn 0.15041155 0.91331859 0.30958487 3 40 Zn 0.48345300 0.39961716 0.30743205 3 41 Zn 0.48488123 0.91336263 0.30958819 3 42 Zn 0.65109884 0.16374150 0.30917174 3 43 Zn 0.66339729 0.66940213 0.30645715 3 44 Zn 0.31766495 0.16367900 0.30917238 3 45 Zn 0.31747587 0.67372078 0.30572625 3 46 Zn 0.98436268 0.16388215 0.30928933 3 47 Zn 0.97343620 0.66835344 0.30677590 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 0.15631555 0.58330918 0.40243326 1 133 Al 0.47745569 0.58359710 0.40151970 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 -6.1841 D Electric field for dipole correction = -0.000000 0.000000 0.001709 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118086.6183 -118086.1077 -118086.1451 0.1815 -4.1080 Dipole moment in unit cell = -0.0000 0.0000 12.7563 D Electric field for dipole correction = 0.000000 -0.000000 -0.003526 Ry/Bohr/e siesta: 2 -118117.9151 -118083.8999 -118083.9008 1.1106 -2.9668 Dipole moment in unit cell = 0.0000 -0.0000 -5.3634 D Electric field for dipole correction = -0.000000 0.000000 0.001482 Ry/Bohr/e siesta: 3 -118086.3630 -118086.1095 -118086.2426 0.1451 -4.1517 Dipole moment in unit cell = 0.0000 -0.0000 -3.2307 D Electric field for dipole correction = -0.000000 0.000000 0.000893 Ry/Bohr/e siesta: 4 -118086.4378 -118086.0391 -118086.0484 0.5205 -4.1989 Dipole moment in unit cell = 0.0000 -0.0000 -3.7099 D Electric field for dipole correction = -0.000000 0.000000 0.001025 Ry/Bohr/e siesta: 5 -118086.1969 -118086.0661 -118086.1370 0.2604 -4.2333 Dipole moment in unit cell = 0.0000 -0.0000 -4.1184 D Electric field for dipole correction = -0.000000 0.000000 0.001138 Ry/Bohr/e siesta: 6 -118086.1724 -118086.0853 -118086.1612 0.0843 -4.2026 Dipole moment in unit cell = 0.0000 -0.0000 -4.0267 D Electric field for dipole correction = -0.000000 0.000000 0.001113 Ry/Bohr/e siesta: 7 -118086.1689 -118086.0842 -118086.1200 0.0961 -4.2150 Dipole moment in unit cell = 0.0000 -0.0000 -2.9737 D Electric field for dipole correction = -0.000000 0.000000 0.000822 Ry/Bohr/e siesta: 8 -118086.1202 -118086.0921 -118086.1301 0.1170 -4.3716 Dipole moment in unit cell = 0.0000 -0.0000 -2.9785 D Electric field for dipole correction = -0.000000 0.000000 0.000823 Ry/Bohr/e siesta: 9 -118086.1581 -118086.1206 -118086.1769 0.0693 -4.4430 Dipole moment in unit cell = 0.0000 -0.0000 -2.7461 D Electric field for dipole correction = -0.000000 0.000000 0.000759 Ry/Bohr/e siesta: 10 -118086.1818 -118086.1259 -118086.1449 0.0857 -4.4947 Dipole moment in unit cell = 0.0000 -0.0000 -2.7657 D Electric field for dipole correction = -0.000000 0.000000 0.000764 Ry/Bohr/e siesta: 11 -118086.1799 -118086.1247 -118086.1426 0.0833 -4.4921 Dipole moment in unit cell = 0.0000 -0.0000 -2.8665 D Electric field for dipole correction = -0.000000 0.000000 0.000792 Ry/Bohr/e siesta: 12 -118086.1694 -118086.0615 -118086.0790 0.0625 -4.4133 Dipole moment in unit cell = 0.0000 -0.0000 -2.8509 D Electric field for dipole correction = -0.000000 0.000000 0.000788 Ry/Bohr/e siesta: 13 -118086.1677 -118086.0605 -118086.0840 0.0616 -4.4149 Dipole moment in unit cell = 0.0000 -0.0000 -3.3547 D Electric field for dipole correction = -0.000000 0.000000 0.000927 Ry/Bohr/e siesta: 14 -118086.1420 -118086.0258 -118086.0496 0.0690 -4.3361 Dipole moment in unit cell = 0.0000 -0.0000 -3.1821 D Electric field for dipole correction = -0.000000 0.000000 0.000880 Ry/Bohr/e siesta: 15 -118086.1386 -118086.0195 -118086.0397 0.0710 -4.3583 Dipole moment in unit cell = 0.0000 -0.0000 -3.0787 D Electric field for dipole correction = -0.000000 0.000000 0.000851 Ry/Bohr/e siesta: 16 -118086.1429 -118086.0252 -118086.0470 0.0691 -4.3818 Dipole moment in unit cell = 0.0000 -0.0000 -3.0556 D Electric field for dipole correction = -0.000000 0.000000 0.000845 Ry/Bohr/e siesta: 17 -118086.1398 -118086.0352 -118086.0553 0.0658 -4.3907 Dipole moment in unit cell = 0.0000 -0.0000 -3.0114 D Electric field for dipole correction = -0.000000 0.000000 0.000832 Ry/Bohr/e siesta: 18 -118086.1381 -118086.0363 -118086.0560 0.0688 -4.3947 Dipole moment in unit cell = 0.0000 -0.0000 -2.8569 D Electric field for dipole correction = -0.000000 0.000000 0.000790 Ry/Bohr/e siesta: 19 -118086.1225 -118086.0670 -118086.0881 0.0469 -4.4160 Dipole moment in unit cell = 0.0000 -0.0000 -2.9180 D Electric field for dipole correction = -0.000000 0.000000 0.000807 Ry/Bohr/e siesta: 20 -118086.1206 -118086.0913 -118086.1166 0.0346 -4.4083 Dipole moment in unit cell = 0.0000 -0.0000 -2.9252 D Electric field for dipole correction = -0.000000 0.000000 0.000809 Ry/Bohr/e siesta: 21 -118086.1214 -118086.0927 -118086.1192 0.0341 -4.4075 Dipole moment in unit cell = 0.0000 -0.0000 -2.9344 D Electric field for dipole correction = -0.000000 0.000000 0.000811 Ry/Bohr/e siesta: 22 -118086.1127 -118086.1169 -118086.1433 0.0159 -4.3985 Dipole moment in unit cell = 0.0000 -0.0000 -2.9286 D Electric field for dipole correction = -0.000000 0.000000 0.000809 Ry/Bohr/e siesta: 23 -118086.1126 -118086.1161 -118086.1466 0.0150 -4.3992 Dipole moment in unit cell = 0.0000 -0.0000 -2.9292 D Electric field for dipole correction = -0.000000 0.000000 0.000810 Ry/Bohr/e siesta: 24 -118086.1115 -118086.1238 -118086.1544 0.0135 -4.3994 Dipole moment in unit cell = 0.0000 -0.0000 -2.9524 D Electric field for dipole correction = -0.000000 0.000000 0.000816 Ry/Bohr/e siesta: 25 -118086.1105 -118086.1165 -118086.1478 0.0029 -4.3925 Dipole moment in unit cell = 0.0000 -0.0000 -2.9476 D Electric field for dipole correction = -0.000000 0.000000 0.000815 Ry/Bohr/e siesta: 26 -118086.1107 -118086.1168 -118086.1485 0.0028 -4.3937 Dipole moment in unit cell = 0.0000 -0.0000 -2.9306 D Electric field for dipole correction = -0.000000 0.000000 0.000810 Ry/Bohr/e siesta: 27 -118086.1085 -118086.1204 -118086.1520 0.0087 -4.3952 Dipole moment in unit cell = 0.0000 -0.0000 -2.9519 D Electric field for dipole correction = -0.000000 0.000000 0.000816 Ry/Bohr/e siesta: 28 -118086.1109 -118086.1139 -118086.1477 0.0031 -4.3943 Dipole moment in unit cell = 0.0000 -0.0000 -2.9322 D Electric field for dipole correction = -0.000000 0.000000 0.000810 Ry/Bohr/e siesta: 29 -118086.1095 -118086.1169 -118086.1481 0.0047 -4.3964 Dipole moment in unit cell = 0.0000 -0.0000 -2.9325 D Electric field for dipole correction = -0.000000 0.000000 0.000811 Ry/Bohr/e siesta: 30 -118086.1101 -118086.1153 -118086.1479 0.0018 -4.3969 Dipole moment in unit cell = 0.0000 -0.0000 -2.9291 D Electric field for dipole correction = -0.000000 0.000000 0.000810 Ry/Bohr/e siesta: 31 -118086.1106 -118086.1127 -118086.1447 0.0020 -4.3978 Dipole moment in unit cell = 0.0000 -0.0000 -2.9220 D Electric field for dipole correction = -0.000000 0.000000 0.000808 Ry/Bohr/e siesta: 32 -118086.1102 -118086.1134 -118086.1450 0.0008 -4.3986 Dipole moment in unit cell = 0.0000 -0.0000 -2.9252 D Electric field for dipole correction = -0.000000 0.000000 0.000809 Ry/Bohr/e siesta: 33 -118086.1095 -118086.1149 -118086.1470 0.0045 -4.3981 Dipole moment in unit cell = 0.0000 -0.0000 -2.9313 D Electric field for dipole correction = -0.000000 0.000000 0.000810 Ry/Bohr/e siesta: 34 -118086.1101 -118086.1124 -118086.1451 0.0007 -4.3975 Dipole moment in unit cell = 0.0000 -0.0000 -2.9314 D Electric field for dipole correction = -0.000000 0.000000 0.000810 Ry/Bohr/e siesta: 35 -118086.1101 -118086.1124 -118086.1444 0.0008 -4.3975 Dipole moment in unit cell = 0.0000 -0.0000 -2.9305 D Electric field for dipole correction = -0.000000 0.000000 0.000810 Ry/Bohr/e siesta: 36 -118086.1101 -118086.1122 -118086.1442 0.0007 -4.3976 Dipole moment in unit cell = 0.0000 -0.0000 -2.9281 D Electric field for dipole correction = -0.000000 0.000000 0.000809 Ry/Bohr/e siesta: 37 -118086.1101 -118086.1122 -118086.1442 0.0008 -4.3980 Dipole moment in unit cell = 0.0000 -0.0000 -2.9275 D Electric field for dipole correction = -0.000000 0.000000 0.000809 Ry/Bohr/e siesta: 38 -118086.1101 -118086.1121 -118086.1441 0.0006 -4.3981 Dipole moment in unit cell = 0.0000 -0.0000 -2.9277 D Electric field for dipole correction = -0.000000 0.000000 0.000809 Ry/Bohr/e siesta: 39 -118086.1102 -118086.1109 -118086.1429 0.0004 -4.3981 Dipole moment in unit cell = 0.0000 -0.0000 -2.9273 D Electric field for dipole correction = -0.000000 0.000000 0.000809 Ry/Bohr/e siesta: E_KS(eV) = -118086.1111 siesta: Atomic forces (eV/Ang): 1 0.097061 0.311758 0.038355 2 -0.038715 0.152890 0.160282 3 -0.063363 0.047407 0.027248 4 -0.277589 -0.052208 -0.180211 5 0.048090 0.062010 0.038900 6 0.752342 0.319684 -0.114138 7 -0.042318 -0.021871 0.271718 8 -0.006764 0.083568 0.206567 9 -0.073237 0.444680 0.033653 10 0.051549 0.182332 0.154293 11 0.018135 -0.082461 0.100626 12 0.215487 -0.091198 0.756461 13 0.165206 -0.331551 -0.087175 14 -0.025421 0.141436 0.011981 15 -0.103764 -0.257891 -0.037768 16 0.030894 0.037300 0.042065 17 -0.104434 -0.411156 0.036948 18 -0.016680 -0.008579 0.077494 19 0.097299 -0.126385 0.026882 20 0.483751 -0.228943 -2.317222 21 -0.108482 -0.111832 0.031830 22 -0.476180 -0.170269 -0.207453 23 0.004304 -0.124105 0.068807 24 0.126687 0.212263 -0.058873 25 0.021150 0.029729 0.103121 26 0.021115 0.138122 0.213794 27 -0.039579 0.026089 0.118391 28 -0.008259 0.100080 0.181200 29 0.000563 -0.014076 0.192083 30 -0.023182 0.029797 0.031562 31 0.047802 0.089680 0.094251 32 0.249535 -0.023351 0.958691 33 -0.054405 0.085730 0.087426 34 -0.081334 -0.066154 -0.426914 35 0.011248 0.002702 0.096219 36 -0.007881 -0.015799 0.404233 37 -0.033608 0.121547 -0.026355 38 -0.015314 -0.036348 0.031004 39 -0.003873 0.264695 0.024140 40 0.042067 -0.083357 -0.016630 41 0.062812 0.270983 0.085025 42 -0.022617 -0.088037 -0.017209 43 0.002131 0.037172 0.040055 44 -0.329477 0.025050 0.105469 45 0.002019 0.031071 0.066384 46 0.052089 -0.127175 0.171642 47 -0.008341 0.006932 0.014526 48 0.134063 0.114562 0.056990 49 0.004060 0.173251 0.682959 50 -0.002273 -0.202210 0.428913 51 0.046218 -0.052028 -0.274181 52 0.026231 -0.180914 0.385545 53 -0.050140 -0.103390 -0.362865 54 -0.022928 -0.186925 0.381745 55 -0.029829 0.157603 0.556607 56 0.162195 -0.017885 -0.140007 57 0.026180 0.156767 0.497039 58 -0.134459 -0.056878 -0.085687 59 -0.002870 0.219590 0.630128 60 -0.033460 0.062479 -0.810009 61 -0.011779 0.063972 0.089671 62 -0.010128 -0.106202 -0.331706 63 0.038767 0.055118 0.061775 64 0.001008 -0.041103 -0.035570 65 -0.018439 0.049773 0.067614 66 0.019734 -0.030902 -0.076381 67 0.009890 -0.196417 -0.394138 68 -0.001890 0.184268 -0.297012 69 -0.052186 -0.223162 -0.253010 70 -0.005856 0.202367 -0.226455 71 0.045536 -0.212528 -0.257827 72 0.009232 0.207026 -0.240748 73 0.001697 -0.005822 -0.028018 74 0.000264 0.010796 0.086353 75 -0.004650 -0.003746 -0.012262 76 0.005746 0.009693 0.128119 77 0.007437 -0.004111 -0.016744 78 -0.000630 0.005376 0.119155 79 -0.002272 0.050399 0.070105 80 0.000513 -0.039373 0.060750 81 0.001722 0.051125 0.066328 82 0.005004 -0.045094 0.070254 83 0.003195 0.050559 0.067862 84 -0.004095 -0.046170 0.075236 85 -0.002959 0.007494 0.084961 86 -0.008526 0.069437 0.017363 87 -0.001767 0.012946 0.083587 88 -0.003213 0.076676 0.023645 89 0.002594 0.006998 0.092416 90 0.008732 0.069215 0.023750 91 -0.001796 -0.050633 -0.153437 92 0.001975 0.004954 -0.128834 93 -0.000576 -0.042759 -0.151831 94 0.000378 0.007907 -0.125765 95 0.001457 -0.053396 -0.159336 96 -0.002881 0.009858 -0.125735 97 0.000188 0.029733 0.159498 98 0.000916 0.012222 0.184819 99 0.000681 0.030260 0.159637 100 0.002080 0.014570 0.182440 101 -0.000351 0.028882 0.158950 102 -0.001298 0.013862 0.182655 103 0.002323 -0.011546 0.032770 104 0.002286 -0.027989 0.021622 105 -0.002035 -0.010353 0.034424 106 -0.000708 -0.026965 0.018944 107 0.000104 -0.009299 0.035716 108 -0.000407 -0.026230 0.022823 109 0.000225 -0.167625 -0.167033 110 0.001289 -0.167862 -0.184057 111 -0.000116 -0.166569 -0.167377 112 -0.001244 -0.167198 -0.183700 113 -0.001168 -0.165778 -0.167477 114 -0.000970 -0.169028 -0.181945 115 -0.001501 0.058578 -0.206741 116 -0.001288 0.079133 -0.205778 117 0.000638 0.058137 -0.205283 118 -0.000686 0.077387 -0.206565 119 0.000556 0.055451 -0.207694 120 0.000117 0.079638 -0.205399 121 -0.000260 0.070058 -0.343017 122 -0.000539 0.062897 -0.337005 123 0.000059 0.070482 -0.337648 124 0.000305 0.064071 -0.333796 125 0.000099 0.069425 -0.350871 126 0.000476 0.061604 -0.348304 127 -0.000017 -0.029301 -0.205202 128 -0.000082 -0.030882 -0.207205 129 0.000044 -0.030282 -0.210157 130 -0.000041 -0.031339 -0.209394 131 -0.000011 -0.028177 -0.196895 132 0.000058 -0.029251 -0.195597 133 -0.112127 -0.247243 -0.004911 134 -0.520250 -0.260157 0.801101 ---------------------------------------- Tot 0.160090 0.103837 -1.738959 ---------------------------------------- Max 2.317222 Res 0.209243 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.317222 constrained Stress-tensor-Voigt (kbar): -19.06 -16.71 -12.93 -0.20 -0.34 0.14 (Free)E + p*V (eV/cell) -118032.4376 Target enthalpy (eV/cell) -118086.1431 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 2.122 0.709 0.027 0.222 0.246 0.215 0.089 0.080 0.095 0.104 0.068 0.081 0.085 0.100 134 2.089 0.678 0.029 0.221 0.228 0.214 0.090 0.087 0.098 0.106 0.069 0.078 0.086 0.103 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.724 1.823 -0.021 1.721 1.662 1.768 -0.098 -0.075 -0.085 0.005 0.007 0.004 0.004 0.009 2 6.790 1.848 -0.032 1.663 1.937 1.649 -0.085 -0.149 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.770 1.847 -0.030 1.652 1.935 1.638 -0.074 -0.146 -0.080 0.006 0.006 0.004 0.006 0.007 4 6.713 1.828 -0.021 1.775 1.639 1.715 -0.089 -0.069 -0.093 0.007 0.005 0.004 0.006 0.005 5 6.770 1.847 -0.030 1.652 1.936 1.638 -0.074 -0.146 -0.080 0.006 0.006 0.004 0.006 0.007 6 6.734 1.835 -0.027 1.783 1.643 1.731 -0.092 -0.069 -0.099 0.007 0.006 0.004 0.006 0.006 7 6.794 1.846 -0.032 1.650 1.946 1.668 -0.073 -0.154 -0.084 0.006 0.006 0.004 0.006 0.006 8 6.780 1.845 -0.030 1.647 1.944 1.645 -0.083 -0.147 -0.069 0.007 0.006 0.004 0.006 0.006 9 6.715 1.821 -0.019 1.716 1.657 1.765 -0.095 -0.075 -0.084 0.005 0.007 0.004 0.004 0.008 10 6.790 1.848 -0.032 1.662 1.936 1.649 -0.084 -0.149 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.775 1.846 -0.030 1.639 1.939 1.653 -0.071 -0.146 -0.083 0.006 0.006 0.004 0.006 0.007 12 6.680 1.790 -0.003 1.784 1.644 1.651 -0.084 -0.061 -0.063 0.006 0.005 0.002 0.004 0.004 25 6.796 1.859 -0.041 1.773 1.744 1.731 -0.106 -0.104 -0.094 0.007 0.007 0.006 0.007 0.006 26 6.806 1.859 -0.042 1.744 1.756 1.765 -0.098 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.798 1.859 -0.041 1.773 1.746 1.732 -0.106 -0.105 -0.094 0.007 0.007 0.006 0.007 0.006 28 6.806 1.859 -0.042 1.744 1.757 1.765 -0.098 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.792 1.858 -0.041 1.789 1.723 1.732 -0.108 -0.101 -0.093 0.006 0.007 0.006 0.007 0.006 30 6.805 1.861 -0.044 1.744 1.742 1.778 -0.098 -0.104 -0.107 0.006 0.007 0.006 0.008 0.007 31 6.812 1.859 -0.043 1.741 1.788 1.746 -0.099 -0.113 -0.099 0.006 0.008 0.005 0.008 0.007 32 6.796 1.875 -0.048 1.799 1.654 1.777 -0.111 -0.081 -0.107 0.007 0.009 0.007 0.008 0.007 33 6.812 1.859 -0.043 1.741 1.787 1.746 -0.099 -0.113 -0.099 0.006 0.008 0.005 0.008 0.007 34 6.814 1.874 -0.050 1.808 1.662 1.785 -0.115 -0.078 -0.110 0.007 0.009 0.007 0.008 0.007 35 6.814 1.859 -0.044 1.743 1.789 1.745 -0.099 -0.113 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.783 1.860 -0.040 1.780 1.691 1.761 -0.104 -0.095 -0.102 0.006 0.008 0.006 0.006 0.006 49 6.818 1.854 -0.041 1.765 1.749 1.769 -0.103 -0.103 -0.105 0.007 0.007 0.006 0.008 0.007 50 6.820 1.854 -0.042 1.768 1.758 1.761 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.838 1.855 -0.045 1.780 1.757 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 1.769 1.758 1.762 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.838 1.856 -0.045 1.780 1.758 1.774 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.822 1.854 -0.042 1.769 1.758 1.762 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.816 1.855 -0.041 1.755 1.763 1.763 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.837 1.856 -0.045 1.779 1.759 1.774 -0.109 -0.105 -0.108 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.041 1.755 1.762 1.763 -0.102 -0.108 -0.103 0.006 0.008 0.006 0.008 0.007 58 6.836 1.856 -0.045 1.779 1.757 1.774 -0.109 -0.105 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.815 1.855 -0.041 1.754 1.759 1.766 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.851 1.855 -0.046 1.782 1.767 1.784 -0.111 -0.105 -0.112 0.007 0.009 0.006 0.009 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 -0.042 1.768 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.202 0.396 0.213 1.972 1.978 1.974 1.983 1.967 0.007 0.007 0.008 0.005 0.007 0.242 0.237 0.207 14 11.196 0.373 0.229 1.964 1.982 1.974 1.977 1.969 0.007 0.005 0.008 0.008 0.007 0.201 0.240 0.253 15 11.200 0.395 0.213 1.972 1.978 1.974 1.983 1.967 0.008 0.007 0.008 0.005 0.007 0.241 0.237 0.208 16 11.196 0.373 0.228 1.964 1.982 1.974 1.977 1.969 0.007 0.005 0.008 0.008 0.007 0.203 0.240 0.252 17 11.188 0.394 0.212 1.976 1.976 1.974 1.983 1.967 0.008 0.008 0.008 0.004 0.006 0.241 0.237 0.194 18 11.216 0.398 0.236 1.965 1.981 1.974 1.974 1.962 0.007 0.005 0.009 0.009 0.006 0.195 0.242 0.253 19 11.169 0.347 0.230 1.957 1.978 1.973 1.977 1.968 0.008 0.006 0.009 0.007 0.009 0.232 0.236 0.232 20 11.247 0.422 0.307 1.980 1.976 1.944 1.970 1.981 0.005 0.010 0.007 0.009 0.006 0.218 0.214 0.199 21 11.169 0.347 0.231 1.956 1.978 1.973 1.977 1.968 0.008 0.007 0.009 0.007 0.009 0.232 0.236 0.232 22 11.228 0.417 0.305 1.981 1.976 1.939 1.972 1.981 0.005 0.010 0.006 0.009 0.005 0.219 0.202 0.201 23 11.167 0.357 0.223 1.959 1.980 1.973 1.977 1.968 0.009 0.006 0.009 0.007 0.009 0.229 0.232 0.229 24 11.241 0.460 0.189 1.981 1.980 1.974 1.979 1.970 0.006 0.007 0.009 0.006 0.006 0.222 0.239 0.214 37 11.209 0.407 0.201 1.976 1.980 1.975 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.222 0.227 0.238 38 11.197 0.377 0.215 1.976 1.979 1.976 1.980 1.974 0.006 0.005 0.007 0.005 0.005 0.238 0.227 0.226 39 11.177 0.315 0.259 1.978 1.979 1.971 1.977 1.974 0.004 0.004 0.006 0.006 0.006 0.222 0.236 0.240 40 11.193 0.374 0.217 1.976 1.979 1.975 1.980 1.974 0.006 0.005 0.007 0.005 0.006 0.236 0.227 0.225 41 11.178 0.315 0.258 1.979 1.979 1.971 1.977 1.974 0.004 0.004 0.006 0.006 0.006 0.224 0.236 0.239 42 11.192 0.373 0.217 1.976 1.979 1.975 1.980 1.974 0.006 0.005 0.007 0.005 0.006 0.236 0.227 0.225 43 11.200 0.384 0.212 1.974 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.227 0.225 0.238 44 11.185 0.312 0.261 1.977 1.978 1.971 1.978 1.977 0.005 0.005 0.006 0.004 0.005 0.236 0.240 0.230 45 11.209 0.386 0.213 1.974 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.227 0.242 46 11.142 0.273 0.274 1.975 1.978 1.969 1.981 1.976 0.005 0.005 0.005 0.004 0.005 0.230 0.237 0.223 47 11.199 0.382 0.212 1.974 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.227 0.225 0.237 48 11.184 0.312 0.261 1.977 1.978 1.971 1.979 1.977 0.005 0.005 0.006 0.004 0.005 0.236 0.240 0.229 61 11.168 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 62 11.178 0.323 0.244 1.976 1.981 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.237 0.231 63 11.169 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 64 11.146 0.305 0.249 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.223 0.229 65 11.169 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.149 0.307 0.248 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.224 0.229 67 11.180 0.338 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.233 0.234 0.228 68 11.179 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 70 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 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 0.233 0.231 0.227 72 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 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 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 349 MB siesta: ============================== Begin CG move = 16 ============================== outcoor: Atomic coordinates (fractional): 0.47739948 0.44312773 0.38347719 2 1 O 0.48539825 0.91746178 0.37661866 2 2 O 0.98622631 0.17141850 0.37627014 2 3 O 1.02185684 0.65810519 0.38431503 2 4 O 0.64915724 0.17148626 0.37630056 2 5 O 0.61085607 0.65751696 0.38409660 2 6 O 0.81765544 0.42637785 0.37842663 2 7 O 0.81763341 0.91411213 0.37560727 2 8 O 0.15674455 0.44290058 0.38367988 2 9 O 0.15009110 0.91730695 0.37667524 2 10 O 0.31762662 0.17381412 0.37646564 2 11 O 0.31558594 0.65375628 0.39262010 2 12 O 0.65267541 0.33784351 0.36820770 3 13 Zn 0.65000519 0.83752356 0.36659905 3 14 Zn 0.98252164 0.33772198 0.36811608 3 15 Zn 0.98541626 0.83772537 0.36655798 3 16 Zn 0.31788170 0.33893972 0.36874427 3 17 Zn 0.31773967 0.84680606 0.36643485 3 18 Zn 0.48346560 0.08718430 0.36602467 3 19 Zn 0.50131193 0.57850030 0.35378300 3 20 Zn 0.15197484 0.08703226 0.36604634 3 21 Zn 0.13709807 0.57854043 0.35381767 3 22 Zn 0.81763832 0.08731846 0.36607725 3 23 Zn 0.81756760 0.58760428 0.36791790 3 24 Zn 0.64953477 0.33441131 0.32455096 2 25 O 0.65004578 0.82539905 0.32353139 2 26 O 0.98605067 0.33458513 0.32450264 2 27 O 0.98530379 0.82545785 0.32353941 2 28 O 0.31751414 0.33571304 0.32549144 2 29 O 0.31780717 0.82646791 0.32434173 2 30 O 0.48367740 0.08048220 0.32211655 2 31 O 0.48438264 0.57942495 0.31501139 2 32 O 0.15182829 0.08039089 0.32216110 2 33 O 0.15137951 0.57981651 0.31611184 2 34 O 0.81759703 0.08100532 0.32216684 2 35 O 0.81763600 0.58404633 0.32521651 2 36 O 0.81777176 0.41212796 0.30973916 3 37 Zn 0.81779403 0.91333264 0.30976087 3 38 Zn 0.15163997 0.40073109 0.30746257 3 39 Zn 0.15052674 0.91325340 0.30957246 3 40 Zn 0.48360210 0.39995889 0.30741118 3 41 Zn 0.48479044 0.91327782 0.30957483 3 42 Zn 0.65107870 0.16372610 0.30913835 3 43 Zn 0.66278499 0.66905150 0.30645695 3 44 Zn 0.31766015 0.16360971 0.30908405 3 45 Zn 0.31743816 0.67381411 0.30565295 3 46 Zn 0.98437940 0.16384859 0.30925190 3 47 Zn 0.97401469 0.66808279 0.30675561 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 0.15670291 0.58356350 0.40262530 1 133 Al 0.47694068 0.58371165 0.40188339 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 -2.3442 D Electric field for dipole correction = -0.000000 0.000000 0.000648 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118086.1314 -118086.0848 -118086.1167 0.1331 -4.4790 Dipole moment in unit cell = 0.0000 -0.0000 -17.0088 D Electric field for dipole correction = -0.000000 0.000000 0.004701 Ry/Bohr/e siesta: 2 -118093.2150 -118084.5108 -118084.5811 0.7580 -3.7755 Dipole moment in unit cell = 0.0000 -0.0000 -4.1107 D Electric field for dipole correction = -0.000000 0.000000 0.001136 Ry/Bohr/e siesta: 3 -118086.2786 -118086.0493 -118086.1074 0.1336 -4.3548 Dipole moment in unit cell = 0.0000 -0.0000 -3.2061 D Electric field for dipole correction = -0.000000 0.000000 0.000886 Ry/Bohr/e siesta: 4 -118086.1514 -118086.0738 -118086.0800 0.0627 -4.4080 Dipole moment in unit cell = 0.0000 -0.0000 -2.8461 D Electric field for dipole correction = -0.000000 0.000000 0.000787 Ry/Bohr/e siesta: 5 -118086.1244 -118086.0805 -118086.0993 0.0210 -4.4303 Dipole moment in unit cell = 0.0000 -0.0000 -2.8906 D Electric field for dipole correction = -0.000000 0.000000 0.000799 Ry/Bohr/e siesta: 6 -118086.1257 -118086.0804 -118086.1143 0.0207 -4.4256 Dipole moment in unit cell = 0.0000 -0.0000 -3.0761 D Electric field for dipole correction = -0.000000 0.000000 0.000850 Ry/Bohr/e siesta: 7 -118086.1187 -118086.0932 -118086.1254 0.0249 -4.3870 Dipole moment in unit cell = 0.0000 -0.0000 -3.0962 D Electric field for dipole correction = -0.000000 0.000000 0.000856 Ry/Bohr/e siesta: 8 -118086.1191 -118086.0932 -118086.1324 0.0219 -4.3851 Dipole moment in unit cell = 0.0000 -0.0000 -3.1646 D Electric field for dipole correction = -0.000000 0.000000 0.000875 Ry/Bohr/e siesta: 9 -118086.1210 -118086.1016 -118086.1396 0.0102 -4.3796 Dipole moment in unit cell = 0.0000 -0.0000 -3.0038 D Electric field for dipole correction = -0.000000 0.000000 0.000830 Ry/Bohr/e siesta: 10 -118086.1218 -118086.1144 -118086.1489 0.0085 -4.4082 Dipole moment in unit cell = 0.0000 -0.0000 -2.9672 D Electric field for dipole correction = -0.000000 0.000000 0.000820 Ry/Bohr/e siesta: 11 -118086.1225 -118086.1154 -118086.1494 0.0053 -4.4147 Dipole moment in unit cell = 0.0000 -0.0000 -2.9989 D Electric field for dipole correction = -0.000000 0.000000 0.000829 Ry/Bohr/e siesta: 12 -118086.1226 -118086.1193 -118086.1527 0.0027 -4.4085 Dipole moment in unit cell = 0.0000 -0.0000 -3.0004 D Electric field for dipole correction = -0.000000 0.000000 0.000829 Ry/Bohr/e siesta: 13 -118086.1228 -118086.1193 -118086.1519 0.0029 -4.4086 Dipole moment in unit cell = 0.0000 -0.0000 -3.0020 D Electric field for dipole correction = -0.000000 0.000000 0.000830 Ry/Bohr/e siesta: 14 -118086.1220 -118086.1205 -118086.1529 0.0018 -4.4076 Dipole moment in unit cell = 0.0000 -0.0000 -2.9982 D Electric field for dipole correction = -0.000000 0.000000 0.000829 Ry/Bohr/e siesta: 15 -118086.1214 -118086.1208 -118086.1537 0.0019 -4.4072 Dipole moment in unit cell = 0.0000 -0.0000 -3.0045 D Electric field for dipole correction = -0.000000 0.000000 0.000830 Ry/Bohr/e siesta: 16 -118086.1218 -118086.1211 -118086.1546 0.0005 -4.4066 Dipole moment in unit cell = 0.0000 -0.0000 -3.0027 D Electric field for dipole correction = -0.000000 0.000000 0.000830 Ry/Bohr/e siesta: E_KS(eV) = -118086.1212 siesta: Atomic forces (eV/Ang): 1 0.060415 0.290541 -0.030423 2 -0.031091 0.110175 0.146977 3 -0.069580 0.016249 0.034489 4 -0.366726 0.043213 -0.249442 5 0.057195 0.027750 0.043568 6 0.699268 0.296630 -0.214869 7 -0.036198 -0.005826 0.261899 8 -0.006374 0.013955 0.189214 9 -0.043603 0.365534 0.004164 10 0.038066 0.138750 0.141252 11 0.013413 -0.077811 0.084160 12 0.251231 0.010524 0.748666 13 0.137808 -0.241466 -0.067086 14 -0.024846 0.166409 0.015725 15 -0.093117 -0.184190 -0.030425 16 0.025115 0.077149 0.044369 17 -0.083637 -0.344516 0.051329 18 -0.017032 0.026329 0.087151 19 0.061292 -0.071639 0.033639 20 0.486664 -0.273169 -1.696095 21 -0.070095 -0.058324 0.036582 22 -0.401488 -0.207554 -0.191551 23 0.004292 -0.121067 0.074171 24 0.107100 0.238293 0.003401 25 0.032242 0.041050 0.095145 26 0.012405 0.105819 0.221932 27 -0.046707 0.038911 0.106076 28 -0.004557 0.075927 0.192855 29 0.002444 0.007616 0.214751 30 -0.016523 0.057815 0.043265 31 0.038466 0.074389 0.077908 32 0.187523 -0.015548 0.776957 33 -0.044393 0.070659 0.072734 34 -0.062710 -0.057733 -0.311087 35 0.008614 -0.002804 0.084783 36 -0.009168 -0.003116 0.432105 37 -0.024296 0.091265 -0.010250 38 -0.010000 -0.019491 0.040222 39 0.004210 0.217795 0.056066 40 0.024936 -0.060122 -0.008702 41 0.039814 0.227970 0.105142 42 -0.010095 -0.061135 -0.007186 43 0.004794 0.032528 0.054371 44 -0.224494 0.087977 0.090809 45 0.000196 0.030482 0.105033 46 0.051985 -0.149080 0.191967 47 -0.008470 0.008989 0.034950 48 0.031936 0.136685 0.061624 49 0.002767 0.170690 0.666870 50 -0.002562 -0.198609 0.412843 51 0.046488 -0.047129 -0.303590 52 0.030924 -0.181426 0.381972 53 -0.049585 -0.095856 -0.383665 54 -0.027347 -0.187623 0.378382 55 -0.030909 0.156050 0.546116 56 0.154568 -0.018350 -0.151229 57 0.026696 0.154198 0.484448 58 -0.129102 -0.055347 -0.109941 59 -0.002243 0.214819 0.608389 60 -0.029744 0.062140 -0.854012 61 -0.011343 0.063595 0.088594 62 -0.009435 -0.103673 -0.326934 63 0.040792 0.055402 0.058937 64 0.006259 -0.043162 -0.047108 65 -0.020906 0.050183 0.064912 66 0.013494 -0.034758 -0.083979 67 0.007729 -0.193863 -0.390852 68 -0.002087 0.188572 -0.304006 69 -0.051691 -0.222058 -0.251717 70 -0.008256 0.198817 -0.225181 71 0.047295 -0.212083 -0.258534 72 0.011968 0.203791 -0.239382 73 0.001575 -0.005828 -0.028005 74 0.000064 0.010922 0.085646 75 -0.005066 -0.004033 -0.011159 76 0.004517 0.010022 0.128497 77 0.007994 -0.004399 -0.015782 78 0.000761 0.006067 0.118993 79 -0.001914 0.049853 0.071060 80 0.000572 -0.039685 0.062728 81 0.001909 0.050750 0.065840 82 0.005482 -0.044512 0.070336 83 0.002648 0.050235 0.067946 84 -0.004658 -0.045773 0.075587 85 -0.003344 0.007907 0.084850 86 -0.008756 0.069136 0.017848 87 -0.001855 0.013083 0.082739 88 -0.003413 0.075928 0.022354 89 0.003073 0.007266 0.092157 90 0.009170 0.068927 0.024041 91 -0.002283 -0.050476 -0.153262 92 0.001328 0.004961 -0.129349 93 -0.000394 -0.042568 -0.151507 94 0.000484 0.008036 -0.125851 95 0.001761 -0.053355 -0.159537 96 -0.002338 0.009847 -0.126321 97 0.000214 0.029641 0.159770 98 0.000937 0.012376 0.184920 99 0.000766 0.030131 0.159631 100 0.002161 0.014629 0.182365 101 -0.000450 0.028785 0.159009 102 -0.001443 0.013908 0.182665 103 0.002284 -0.011587 0.032671 104 0.002269 -0.028004 0.021660 105 -0.002102 -0.010379 0.034505 106 -0.000791 -0.026970 0.019222 107 0.000211 -0.009341 0.035714 108 -0.000257 -0.026236 0.023074 109 0.000308 -0.167534 -0.167144 110 0.001335 -0.167855 -0.184089 111 -0.000227 -0.166486 -0.167472 112 -0.001325 -0.167204 -0.183690 113 -0.001147 -0.165753 -0.167486 114 -0.000937 -0.169071 -0.181919 115 -0.001558 0.058633 -0.206695 116 -0.001368 0.079069 -0.205770 117 0.000719 0.058197 -0.205274 118 -0.000593 0.077333 -0.206590 119 0.000529 0.055552 -0.207777 120 0.000096 0.079569 -0.205516 121 -0.000291 0.070051 -0.342907 122 -0.000550 0.062936 -0.336916 123 0.000053 0.070478 -0.337567 124 0.000298 0.064095 -0.333729 125 0.000114 0.069420 -0.350783 126 0.000486 0.061633 -0.348223 127 -0.000020 -0.029318 -0.205308 128 -0.000081 -0.030892 -0.207311 129 0.000043 -0.030304 -0.210265 130 -0.000042 -0.031357 -0.209502 131 -0.000008 -0.028195 -0.197001 132 0.000058 -0.029263 -0.195703 133 -0.138607 -0.315526 -0.061037 134 -0.393290 -0.288485 0.430978 ---------------------------------------- Tot 0.165109 0.286097 -1.825977 ---------------------------------------- Max 1.696095 Res 0.185069 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.696095 constrained Stress-tensor-Voigt (kbar): -18.94 -16.78 -12.75 -0.16 -0.30 0.12 (Free)E + p*V (eV/cell) -118032.6942 Target enthalpy (eV/cell) -118086.1542 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 2.119 0.708 0.027 0.223 0.248 0.215 0.089 0.079 0.095 0.104 0.067 0.082 0.085 0.100 134 2.098 0.687 0.028 0.221 0.236 0.214 0.090 0.083 0.097 0.105 0.068 0.080 0.085 0.102 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.721 1.822 -0.020 1.722 1.659 1.767 -0.097 -0.076 -0.084 0.005 0.007 0.004 0.004 0.009 2 6.789 1.848 -0.032 1.663 1.937 1.649 -0.084 -0.149 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.769 1.847 -0.030 1.653 1.935 1.636 -0.074 -0.146 -0.080 0.006 0.006 0.004 0.006 0.007 4 6.714 1.828 -0.021 1.776 1.637 1.718 -0.089 -0.069 -0.094 0.007 0.005 0.004 0.006 0.005 5 6.770 1.847 -0.030 1.653 1.935 1.636 -0.074 -0.146 -0.080 0.006 0.006 0.004 0.006 0.007 6 6.729 1.833 -0.026 1.782 1.639 1.730 -0.091 -0.069 -0.098 0.007 0.005 0.004 0.006 0.006 7 6.793 1.846 -0.032 1.649 1.945 1.667 -0.073 -0.154 -0.084 0.006 0.006 0.004 0.006 0.006 8 6.779 1.845 -0.030 1.646 1.943 1.645 -0.083 -0.146 -0.069 0.006 0.006 0.004 0.006 0.006 9 6.715 1.821 -0.018 1.718 1.655 1.765 -0.096 -0.075 -0.084 0.005 0.007 0.004 0.004 0.008 10 6.789 1.848 -0.032 1.663 1.936 1.648 -0.084 -0.149 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.773 1.846 -0.030 1.640 1.939 1.649 -0.071 -0.146 -0.082 0.006 0.006 0.004 0.006 0.007 12 6.684 1.792 -0.004 1.788 1.644 1.656 -0.085 -0.063 -0.064 0.006 0.005 0.002 0.004 0.004 25 6.796 1.859 -0.041 1.772 1.745 1.731 -0.106 -0.104 -0.094 0.007 0.007 0.006 0.007 0.006 26 6.806 1.859 -0.042 1.745 1.756 1.765 -0.098 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.797 1.859 -0.041 1.772 1.746 1.732 -0.106 -0.105 -0.094 0.007 0.007 0.006 0.007 0.006 28 6.806 1.859 -0.042 1.745 1.757 1.764 -0.098 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.792 1.858 -0.040 1.788 1.724 1.732 -0.108 -0.101 -0.093 0.006 0.007 0.006 0.007 0.006 30 6.806 1.861 -0.044 1.744 1.742 1.778 -0.098 -0.105 -0.107 0.006 0.007 0.006 0.008 0.007 31 6.812 1.859 -0.043 1.741 1.787 1.746 -0.099 -0.113 -0.099 0.006 0.008 0.005 0.008 0.007 32 6.800 1.875 -0.049 1.801 1.656 1.779 -0.112 -0.081 -0.108 0.007 0.009 0.007 0.008 0.007 33 6.812 1.859 -0.043 1.741 1.787 1.746 -0.099 -0.113 -0.099 0.006 0.008 0.005 0.008 0.007 34 6.815 1.874 -0.050 1.808 1.664 1.785 -0.115 -0.079 -0.111 0.007 0.009 0.007 0.008 0.007 35 6.814 1.859 -0.044 1.744 1.788 1.744 -0.099 -0.113 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.784 1.860 -0.040 1.780 1.692 1.760 -0.104 -0.096 -0.102 0.006 0.008 0.006 0.006 0.006 49 6.818 1.854 -0.041 1.765 1.750 1.769 -0.103 -0.103 -0.105 0.007 0.007 0.006 0.008 0.007 50 6.821 1.854 -0.042 1.768 1.758 1.761 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.838 1.855 -0.045 1.780 1.757 1.776 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.769 1.758 1.762 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.838 1.856 -0.045 1.780 1.758 1.775 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.822 1.854 -0.042 1.770 1.758 1.762 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.816 1.855 -0.041 1.755 1.763 1.763 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.838 1.856 -0.045 1.779 1.759 1.774 -0.109 -0.105 -0.108 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.041 1.755 1.762 1.763 -0.102 -0.108 -0.103 0.006 0.008 0.006 0.008 0.007 58 6.836 1.856 -0.045 1.779 1.758 1.774 -0.109 -0.105 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.816 1.855 -0.041 1.755 1.759 1.766 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.852 1.855 -0.046 1.782 1.767 1.785 -0.112 -0.105 -0.112 0.007 0.009 0.006 0.009 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.768 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 -0.042 1.768 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.202 0.396 0.213 1.972 1.978 1.974 1.983 1.967 0.007 0.007 0.008 0.005 0.007 0.242 0.237 0.208 14 11.197 0.376 0.227 1.963 1.982 1.974 1.977 1.970 0.007 0.005 0.008 0.008 0.007 0.202 0.240 0.253 15 11.200 0.395 0.213 1.972 1.978 1.974 1.983 1.967 0.008 0.007 0.008 0.005 0.007 0.241 0.236 0.208 16 11.197 0.376 0.226 1.964 1.982 1.974 1.977 1.969 0.007 0.005 0.008 0.008 0.007 0.203 0.240 0.252 17 11.192 0.400 0.210 1.976 1.976 1.974 1.984 1.967 0.008 0.008 0.008 0.004 0.006 0.241 0.237 0.194 18 11.216 0.398 0.235 1.965 1.981 1.974 1.974 1.963 0.007 0.005 0.009 0.009 0.006 0.195 0.242 0.253 19 11.168 0.346 0.231 1.956 1.978 1.973 1.977 1.968 0.008 0.007 0.009 0.007 0.009 0.232 0.236 0.231 20 11.245 0.425 0.303 1.980 1.976 1.943 1.971 1.981 0.005 0.010 0.007 0.009 0.005 0.219 0.211 0.199 21 11.168 0.346 0.231 1.956 1.978 1.973 1.977 1.968 0.008 0.007 0.009 0.007 0.009 0.232 0.236 0.232 22 11.229 0.420 0.302 1.981 1.976 1.939 1.972 1.981 0.005 0.010 0.006 0.009 0.005 0.219 0.202 0.201 23 11.166 0.356 0.224 1.958 1.980 1.973 1.977 1.968 0.009 0.006 0.009 0.007 0.009 0.229 0.232 0.229 24 11.243 0.464 0.187 1.981 1.980 1.974 1.979 1.970 0.006 0.007 0.009 0.006 0.006 0.221 0.238 0.214 37 11.210 0.406 0.201 1.976 1.980 1.975 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.222 0.227 0.239 38 11.196 0.376 0.215 1.976 1.979 1.976 1.980 1.974 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.226 39 11.176 0.314 0.259 1.978 1.979 1.971 1.977 1.974 0.004 0.004 0.006 0.006 0.006 0.222 0.236 0.240 40 11.193 0.374 0.217 1.976 1.979 1.975 1.980 1.974 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.225 41 11.177 0.314 0.259 1.978 1.979 1.971 1.977 1.974 0.004 0.004 0.006 0.006 0.006 0.223 0.236 0.240 42 11.192 0.373 0.217 1.976 1.979 1.975 1.980 1.974 0.006 0.005 0.007 0.005 0.006 0.236 0.227 0.225 43 11.200 0.384 0.212 1.974 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.227 0.225 0.238 44 11.184 0.310 0.262 1.977 1.978 1.971 1.978 1.977 0.005 0.005 0.006 0.004 0.005 0.236 0.240 0.229 45 11.208 0.385 0.214 1.974 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.227 0.242 46 11.140 0.269 0.277 1.975 1.978 1.969 1.981 1.976 0.005 0.005 0.005 0.004 0.005 0.230 0.237 0.223 47 11.198 0.382 0.212 1.974 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.227 0.225 0.237 48 11.182 0.311 0.261 1.977 1.978 1.971 1.979 1.976 0.005 0.005 0.006 0.004 0.005 0.236 0.240 0.229 61 11.168 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 62 11.178 0.323 0.244 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.237 0.231 63 11.169 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 64 11.146 0.305 0.249 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.223 0.229 65 11.169 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.149 0.307 0.248 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.224 0.229 67 11.179 0.337 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.233 0.234 0.228 68 11.179 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.233 0.232 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 0.233 0.231 0.226 70 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 71 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.231 0.227 72 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.232 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 5. Mean atomic displacement = 0.0327 * Maximum dynamic memory allocated = 352 MB siesta: ============================== Begin CG move = 17 ============================== outcoor: Atomic coordinates (fractional): 0.47706770 0.44307744 0.38302293 2 1 O 0.48526782 0.91751829 0.37689080 2 2 O 0.98559078 0.17127849 0.37636275 2 3 O 1.01744667 0.65950052 0.38370519 2 4 O 0.64974882 0.17139727 0.37639857 2 5 O 0.61573123 0.65944230 0.38343194 2 6 O 0.81742467 0.42725777 0.37891062 2 7 O 0.81757476 0.91258988 0.37590848 2 8 O 0.15714221 0.44283773 0.38345916 2 9 O 0.15019579 0.91755899 0.37693527 2 10 O 0.31765154 0.17380571 0.37655777 2 11 O 0.31760944 0.65590500 0.39421109 2 12 O 0.65366965 0.33727492 0.36821801 3 13 Zn 0.64972983 0.83900605 0.36687922 3 14 Zn 0.98167851 0.33735445 0.36813679 3 15 Zn 0.98570107 0.83881810 0.36684619 3 16 Zn 0.31746501 0.33761239 0.36908725 3 17 Zn 0.31762164 0.84759698 0.36676721 3 18 Zn 0.48334550 0.08747768 0.36614598 3 19 Zn 0.50627794 0.57617935 0.35296711 3 20 Zn 0.15206684 0.08739395 0.36616785 3 21 Zn 0.13259043 0.57677589 0.35347798 3 22 Zn 0.81766297 0.08646240 0.36627100 3 23 Zn 0.81817840 0.58975618 0.36839786 3 24 Zn 0.65007396 0.33502542 0.32474862 2 25 O 0.64993619 0.82570599 0.32399591 2 26 O 0.98548961 0.33523829 0.32470349 2 27 O 0.98539333 0.82564626 0.32395951 2 28 O 0.31754219 0.33631036 0.32616496 2 29 O 0.31779049 0.82771537 0.32449996 2 30 O 0.48381992 0.08080432 0.32218384 2 31 O 0.48525681 0.57926318 0.31595119 2 32 O 0.15165015 0.08068967 0.32222657 2 33 O 0.15091627 0.57945003 0.31605105 2 34 O 0.81762503 0.08091277 0.32227622 2 35 O 0.81753534 0.58431313 0.32624008 2 36 O 0.81773874 0.41253272 0.30983194 3 37 Zn 0.81782507 0.91336519 0.30994147 3 38 Zn 0.15203841 0.39999373 0.30758636 3 39 Zn 0.15027322 0.91319833 0.30960465 3 40 Zn 0.48331336 0.39985256 0.30759180 3 41 Zn 0.48504029 0.91328355 0.30961177 3 42 Zn 0.65117091 0.16392480 0.30930708 3 43 Zn 0.66365167 0.67061893 0.30655356 3 44 Zn 0.31767717 0.16397880 0.30948946 3 45 Zn 0.31783583 0.67282756 0.30610008 3 46 Zn 0.98427937 0.16400119 0.30941360 3 47 Zn 0.97225334 0.66960429 0.30688833 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 0.15468649 0.58128616 0.40192068 1 133 Al 0.47659999 0.58202278 0.40112624 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 -5.1865 D Electric field for dipole correction = -0.000000 0.000000 0.001434 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118086.6173 -118086.1880 -118086.2210 0.1089 -4.1638 Dipole moment in unit cell = -0.0000 0.0000 8.2141 D Electric field for dipole correction = 0.000000 -0.000000 -0.002270 Ry/Bohr/e siesta: 2 -118103.2618 -118085.0994 -118085.1033 0.9936 -3.4041 Dipole moment in unit cell = 0.0000 -0.0000 -4.1340 D Electric field for dipole correction = -0.000000 0.000000 0.001143 Ry/Bohr/e siesta: 3 -118086.4145 -118086.2115 -118086.2964 0.0536 -4.1988 Dipole moment in unit cell = 0.0000 -0.0000 -3.5703 D Electric field for dipole correction = -0.000000 0.000000 0.000987 Ry/Bohr/e siesta: 4 -118086.3783 -118086.2150 -118086.2323 0.1054 -4.2362 Dipole moment in unit cell = 0.0000 -0.0000 -3.7219 D Electric field for dipole correction = -0.000000 0.000000 0.001029 Ry/Bohr/e siesta: 5 -118086.3787 -118086.2156 -118086.2558 0.0544 -4.2238 Dipole moment in unit cell = 0.0000 -0.0000 -3.4652 D Electric field for dipole correction = -0.000000 0.000000 0.000958 Ry/Bohr/e siesta: 6 -118086.3654 -118086.2246 -118086.2564 0.0452 -4.2700 Dipole moment in unit cell = 0.0000 -0.0000 -2.6605 D Electric field for dipole correction = -0.000000 0.000000 0.000735 Ry/Bohr/e siesta: 7 -118086.3611 -118086.2454 -118086.2743 0.0355 -4.4134 Dipole moment in unit cell = 0.0000 -0.0000 -2.7134 D Electric field for dipole correction = -0.000000 0.000000 0.000750 Ry/Bohr/e siesta: 8 -118086.3628 -118086.2471 -118086.2701 0.0351 -4.4107 Dipole moment in unit cell = 0.0000 -0.0000 -2.7252 D Electric field for dipole correction = -0.000000 0.000000 0.000753 Ry/Bohr/e siesta: 9 -118086.3590 -118086.2756 -118086.2968 0.0322 -4.4025 Dipole moment in unit cell = 0.0000 -0.0000 -3.0350 D Electric field for dipole correction = -0.000000 0.000000 0.000839 Ry/Bohr/e siesta: 10 -118086.3611 -118086.2928 -118086.3126 0.0394 -4.3453 Dipole moment in unit cell = 0.0000 -0.0000 -2.9939 D Electric field for dipole correction = -0.000000 0.000000 0.000828 Ry/Bohr/e siesta: 11 -118086.3562 -118086.3015 -118086.3207 0.0342 -4.3527 Dipole moment in unit cell = 0.0000 -0.0000 -3.0397 D Electric field for dipole correction = -0.000000 0.000000 0.000840 Ry/Bohr/e siesta: 12 -118086.3473 -118086.3155 -118086.3353 0.0118 -4.3376 Dipole moment in unit cell = 0.0000 -0.0000 -3.0274 D Electric field for dipole correction = -0.000000 0.000000 0.000837 Ry/Bohr/e siesta: 13 -118086.3482 -118086.3186 -118086.3431 0.0143 -4.3432 Dipole moment in unit cell = 0.0000 -0.0000 -2.9643 D Electric field for dipole correction = -0.000000 0.000000 0.000819 Ry/Bohr/e siesta: 14 -118086.3472 -118086.3277 -118086.3510 0.0079 -4.3525 Dipole moment in unit cell = 0.0000 -0.0000 -2.9659 D Electric field for dipole correction = -0.000000 0.000000 0.000820 Ry/Bohr/e siesta: 15 -118086.3474 -118086.3284 -118086.3523 0.0076 -4.3531 Dipole moment in unit cell = 0.0000 -0.0000 -2.9387 D Electric field for dipole correction = -0.000000 0.000000 0.000812 Ry/Bohr/e siesta: 16 -118086.3456 -118086.3353 -118086.3589 0.0040 -4.3533 Dipole moment in unit cell = 0.0000 -0.0000 -2.9458 D Electric field for dipole correction = -0.000000 0.000000 0.000814 Ry/Bohr/e siesta: 17 -118086.3456 -118086.3362 -118086.3614 0.0047 -4.3526 Dipole moment in unit cell = 0.0000 -0.0000 -2.9425 D Electric field for dipole correction = -0.000000 0.000000 0.000813 Ry/Bohr/e siesta: 18 -118086.3445 -118086.3422 -118086.3672 0.0012 -4.3506 Dipole moment in unit cell = 0.0000 -0.0000 -2.9443 D Electric field for dipole correction = -0.000000 0.000000 0.000814 Ry/Bohr/e siesta: 19 -118086.3451 -118086.3420 -118086.3681 0.0023 -4.3515 Dipole moment in unit cell = 0.0000 -0.0000 -2.9387 D Electric field for dipole correction = -0.000000 0.000000 0.000812 Ry/Bohr/e siesta: 20 -118086.3440 -118086.3456 -118086.3712 0.0023 -4.3503 Dipole moment in unit cell = 0.0000 -0.0000 -2.9404 D Electric field for dipole correction = -0.000000 0.000000 0.000813 Ry/Bohr/e siesta: 21 -118086.3447 -118086.3437 -118086.3704 0.0005 -4.3515 Dipole moment in unit cell = 0.0000 -0.0000 -2.9424 D Electric field for dipole correction = -0.000000 0.000000 0.000813 Ry/Bohr/e siesta: 22 -118086.3447 -118086.3438 -118086.3697 0.0005 -4.3512 Dipole moment in unit cell = 0.0000 -0.0000 -2.9405 D Electric field for dipole correction = -0.000000 0.000000 0.000813 Ry/Bohr/e siesta: 23 -118086.3446 -118086.3442 -118086.3701 0.0003 -4.3513 Dipole moment in unit cell = 0.0000 -0.0000 -2.9399 D Electric field for dipole correction = -0.000000 0.000000 0.000813 Ry/Bohr/e siesta: E_KS(eV) = -118086.3448 siesta: Atomic forces (eV/Ang): 1 0.106527 0.231202 -0.057171 2 -0.098814 0.207446 0.183727 3 0.009849 0.016041 0.026410 4 0.187444 -0.338375 0.067187 5 -0.013503 -0.023301 0.034560 6 -0.123512 -0.301132 0.117902 7 0.027627 0.004677 0.192510 8 0.046118 0.261983 0.220469 9 -0.097073 0.242276 -0.065789 10 0.051440 0.176233 0.188473 11 0.005319 -0.239011 0.159795 12 -0.440262 -0.308797 0.862657 13 0.236246 -0.135100 -0.032371 14 -0.046989 -0.131458 0.097788 15 -0.262533 -0.151513 -0.001294 16 0.026542 -0.076685 0.106614 17 -0.002009 -0.061823 0.047245 18 0.027415 -0.088430 0.131977 19 0.153847 -0.137546 0.042840 20 0.661778 -0.035459 0.151491 21 -0.156221 -0.120028 0.039956 22 -0.796395 -0.006031 -0.266171 23 -0.002016 -0.058607 0.101813 24 -0.057930 -0.149948 0.146169 25 -0.061745 0.044857 0.031926 26 0.011763 0.142988 0.032643 27 0.038597 0.030259 0.060689 28 0.000439 0.135334 0.060688 29 0.013188 0.026466 -0.023844 30 -0.012349 -0.162800 -0.025403 31 0.044350 0.046727 0.076781 32 -0.003724 0.056148 -0.890748 33 -0.043195 0.043078 0.070569 34 -0.069562 0.007417 -0.502659 35 0.002885 0.009808 0.072878 36 -0.035032 0.048157 -0.065331 37 -0.014563 0.149371 -0.024948 38 -0.018041 -0.026141 0.006371 39 -0.049863 0.199470 -0.066509 40 0.056260 -0.017924 -0.021788 41 0.064607 0.160854 -0.058706 42 -0.037374 -0.026449 -0.013783 43 0.010568 0.019791 -0.024777 44 -0.180424 -0.112041 0.100554 45 -0.001958 0.017703 -0.101315 46 0.006010 0.063004 0.057818 47 -0.011426 0.008579 -0.044157 48 0.178198 0.022430 0.015564 49 -0.002782 0.192583 0.723514 50 -0.005515 -0.224475 0.480665 51 0.054804 -0.066466 -0.198820 52 0.017264 -0.190565 0.399114 53 -0.053700 -0.072633 -0.203684 54 -0.010793 -0.201419 0.397942 55 -0.026681 0.169045 0.584352 56 0.151496 -0.036997 -0.004772 57 0.020723 0.165378 0.524559 58 -0.159421 -0.055474 0.005915 59 -0.000685 0.233686 0.692534 60 0.005758 0.043981 -0.529725 61 -0.011181 0.072719 0.099724 62 0.006162 -0.116846 -0.342491 63 0.031635 0.067787 0.076815 64 -0.019459 -0.036728 -0.067689 65 -0.011887 0.061116 0.083070 66 0.022799 -0.031373 -0.057499 67 -0.002967 -0.224157 -0.395695 68 -0.004537 0.184713 -0.280059 69 -0.045285 -0.237937 -0.248999 70 -0.003124 0.215663 -0.234546 71 0.051950 -0.235313 -0.256510 72 0.009561 0.237719 -0.253249 73 0.001016 -0.007848 -0.031572 74 -0.003008 0.012758 0.096000 75 -0.003280 -0.006089 -0.017430 76 0.009936 0.009909 0.138522 77 0.006655 -0.005994 -0.022512 78 -0.001657 0.006893 0.125335 79 0.000694 0.056947 0.069788 80 0.001226 -0.043458 0.062082 81 0.000160 0.056226 0.066537 82 0.004169 -0.048791 0.070651 83 0.001791 0.056494 0.072343 84 -0.003911 -0.052752 0.080975 85 -0.001845 0.004459 0.087603 86 -0.007081 0.073269 0.014176 87 -0.002401 0.009906 0.087924 88 -0.005110 0.080559 0.021559 89 0.002124 0.002857 0.094564 90 0.009227 0.072249 0.016203 91 -0.001630 -0.053959 -0.154505 92 0.001804 0.008690 -0.128214 93 0.000773 -0.046697 -0.154521 94 0.002198 0.011412 -0.125973 95 -0.000058 -0.057926 -0.163193 96 -0.004524 0.014048 -0.125882 97 0.000367 0.030506 0.158035 98 0.001371 0.011270 0.186827 99 0.000406 0.031016 0.158393 100 0.001702 0.013664 0.184099 101 -0.000226 0.029831 0.158283 102 -0.001392 0.013170 0.185197 103 0.002012 -0.010474 0.034045 104 0.001907 -0.029130 0.021505 105 -0.001729 -0.009142 0.035559 106 -0.000374 -0.028232 0.018760 107 0.000102 -0.008293 0.036306 108 -0.000357 -0.027424 0.022035 109 -0.000092 -0.167247 -0.166158 110 0.001082 -0.168091 -0.185421 111 -0.000034 -0.166354 -0.166410 112 -0.001344 -0.167537 -0.184673 113 -0.000936 -0.165411 -0.166731 114 -0.000660 -0.169171 -0.183195 115 -0.001243 0.057227 -0.206758 116 -0.001042 0.080452 -0.205711 117 0.000605 0.056831 -0.205611 118 -0.000690 0.078806 -0.206926 119 0.000329 0.054038 -0.207650 120 -0.000126 0.081053 -0.205404 121 -0.000173 0.070515 -0.343159 122 -0.000488 0.062440 -0.336655 123 -0.000007 0.070935 -0.337770 124 0.000221 0.063617 -0.333454 125 0.000075 0.069861 -0.351099 126 0.000489 0.061137 -0.348031 127 -0.000007 -0.029220 -0.205306 128 -0.000081 -0.030973 -0.207230 129 0.000038 -0.030200 -0.210262 130 -0.000050 -0.031425 -0.209422 131 -0.000016 -0.028109 -0.197008 132 0.000066 -0.029360 -0.195621 133 -0.002537 0.511329 0.086434 134 0.336476 0.347786 0.149591 ---------------------------------------- Tot -0.314446 0.230560 -1.736371 ---------------------------------------- Max 0.890748 Res 0.167226 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.890748 constrained Stress-tensor-Voigt (kbar): -18.58 -16.62 -13.41 0.06 -0.56 -0.04 (Free)E + p*V (eV/cell) -118032.7694 Target enthalpy (eV/cell) -118086.3709 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 2.122 0.709 0.027 0.218 0.238 0.216 0.090 0.082 0.101 0.107 0.069 0.080 0.085 0.099 134 2.089 0.672 0.029 0.218 0.229 0.213 0.092 0.084 0.103 0.109 0.071 0.077 0.090 0.103 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.731 1.824 -0.021 1.725 1.666 1.769 -0.099 -0.076 -0.085 0.005 0.008 0.004 0.004 0.009 2 6.792 1.847 -0.032 1.662 1.936 1.653 -0.085 -0.149 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.773 1.847 -0.030 1.648 1.936 1.646 -0.073 -0.146 -0.081 0.006 0.006 0.004 0.006 0.007 4 6.704 1.829 -0.020 1.769 1.643 1.699 -0.088 -0.068 -0.087 0.007 0.005 0.004 0.006 0.005 5 6.774 1.846 -0.030 1.648 1.937 1.646 -0.073 -0.147 -0.081 0.006 0.006 0.004 0.006 0.007 6 6.706 1.830 -0.021 1.767 1.643 1.703 -0.088 -0.067 -0.088 0.007 0.005 0.004 0.006 0.005 7 6.790 1.847 -0.031 1.654 1.943 1.663 -0.074 -0.154 -0.084 0.006 0.006 0.004 0.006 0.006 8 6.784 1.844 -0.030 1.653 1.942 1.647 -0.085 -0.147 -0.068 0.007 0.006 0.004 0.006 0.006 9 6.728 1.824 -0.021 1.723 1.662 1.769 -0.099 -0.076 -0.085 0.005 0.008 0.004 0.004 0.009 10 6.791 1.848 -0.032 1.661 1.936 1.654 -0.085 -0.149 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.781 1.845 -0.031 1.636 1.940 1.664 -0.070 -0.146 -0.084 0.006 0.006 0.004 0.006 0.007 12 6.672 1.784 0.002 1.775 1.645 1.643 -0.083 -0.056 -0.060 0.006 0.005 0.002 0.003 0.004 25 6.796 1.860 -0.041 1.773 1.744 1.731 -0.106 -0.104 -0.094 0.007 0.007 0.006 0.007 0.006 26 6.806 1.859 -0.043 1.744 1.756 1.766 -0.098 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.797 1.860 -0.041 1.774 1.745 1.732 -0.106 -0.104 -0.094 0.007 0.007 0.006 0.007 0.006 28 6.807 1.859 -0.043 1.744 1.757 1.766 -0.098 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.792 1.859 -0.041 1.790 1.722 1.733 -0.109 -0.100 -0.094 0.006 0.007 0.006 0.007 0.006 30 6.803 1.862 -0.044 1.741 1.742 1.776 -0.097 -0.104 -0.106 0.006 0.007 0.006 0.008 0.007 31 6.812 1.859 -0.043 1.740 1.788 1.746 -0.099 -0.113 -0.099 0.006 0.008 0.005 0.008 0.007 32 6.817 1.876 -0.051 1.808 1.664 1.785 -0.116 -0.076 -0.111 0.007 0.009 0.007 0.008 0.007 33 6.812 1.859 -0.043 1.740 1.788 1.746 -0.099 -0.113 -0.099 0.006 0.008 0.005 0.008 0.007 34 6.814 1.875 -0.050 1.808 1.662 1.783 -0.115 -0.077 -0.111 0.007 0.009 0.007 0.008 0.007 35 6.814 1.859 -0.044 1.741 1.789 1.746 -0.099 -0.113 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.781 1.860 -0.040 1.779 1.690 1.761 -0.104 -0.095 -0.103 0.006 0.008 0.006 0.006 0.006 49 6.817 1.854 -0.041 1.764 1.748 1.769 -0.103 -0.103 -0.105 0.007 0.007 0.006 0.008 0.007 50 6.819 1.854 -0.042 1.767 1.757 1.760 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 51 6.836 1.856 -0.045 1.779 1.756 1.775 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.821 1.854 -0.042 1.769 1.757 1.762 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.837 1.856 -0.045 1.779 1.756 1.775 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.822 1.854 -0.042 1.769 1.757 1.762 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.815 1.855 -0.041 1.754 1.763 1.763 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.836 1.857 -0.045 1.779 1.755 1.774 -0.109 -0.105 -0.108 0.007 0.008 0.006 0.008 0.007 57 6.815 1.855 -0.041 1.754 1.762 1.763 -0.102 -0.108 -0.103 0.006 0.008 0.006 0.008 0.007 58 6.834 1.856 -0.045 1.778 1.755 1.773 -0.108 -0.105 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.813 1.855 -0.041 1.752 1.759 1.764 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.848 1.855 -0.046 1.781 1.766 1.782 -0.111 -0.106 -0.111 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 -0.042 1.768 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.204 0.395 0.215 1.972 1.978 1.974 1.983 1.967 0.007 0.007 0.008 0.005 0.007 0.243 0.238 0.207 14 11.187 0.361 0.234 1.965 1.982 1.973 1.977 1.967 0.007 0.004 0.008 0.008 0.007 0.203 0.240 0.252 15 11.205 0.396 0.214 1.972 1.978 1.974 1.983 1.967 0.007 0.007 0.008 0.005 0.006 0.243 0.238 0.207 16 11.189 0.364 0.233 1.965 1.982 1.974 1.977 1.967 0.007 0.004 0.008 0.008 0.007 0.203 0.240 0.252 17 11.183 0.386 0.217 1.976 1.976 1.974 1.984 1.966 0.008 0.008 0.008 0.004 0.006 0.240 0.237 0.194 18 11.217 0.400 0.236 1.965 1.982 1.974 1.974 1.961 0.007 0.004 0.009 0.009 0.006 0.194 0.242 0.253 19 11.171 0.348 0.230 1.959 1.978 1.973 1.978 1.968 0.008 0.006 0.009 0.006 0.009 0.232 0.236 0.232 20 11.221 0.396 0.323 1.980 1.976 1.938 1.969 1.981 0.005 0.010 0.006 0.009 0.005 0.219 0.201 0.202 21 11.171 0.347 0.230 1.959 1.978 1.973 1.978 1.968 0.008 0.006 0.009 0.006 0.009 0.232 0.236 0.232 22 11.227 0.410 0.313 1.980 1.976 1.939 1.971 1.981 0.005 0.010 0.006 0.009 0.005 0.217 0.203 0.201 23 11.170 0.358 0.222 1.960 1.980 1.974 1.978 1.968 0.008 0.006 0.009 0.006 0.009 0.229 0.232 0.230 24 11.233 0.443 0.193 1.980 1.981 1.973 1.979 1.971 0.006 0.007 0.008 0.006 0.006 0.224 0.239 0.217 37 11.213 0.412 0.198 1.976 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.222 0.227 0.239 38 11.200 0.380 0.214 1.977 1.979 1.976 1.980 1.974 0.006 0.005 0.007 0.005 0.005 0.239 0.227 0.226 39 11.180 0.319 0.257 1.979 1.979 1.971 1.977 1.974 0.004 0.004 0.006 0.006 0.006 0.222 0.237 0.240 40 11.193 0.377 0.215 1.977 1.979 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.227 0.225 41 11.181 0.318 0.258 1.979 1.979 1.971 1.977 1.974 0.004 0.004 0.006 0.006 0.006 0.222 0.237 0.240 42 11.193 0.376 0.216 1.977 1.979 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.225 43 11.201 0.387 0.210 1.974 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.227 0.225 0.238 44 11.192 0.317 0.261 1.978 1.978 1.971 1.978 1.977 0.005 0.006 0.006 0.005 0.004 0.237 0.241 0.229 45 11.212 0.391 0.211 1.974 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.227 0.243 46 11.148 0.286 0.267 1.975 1.978 1.969 1.981 1.976 0.006 0.005 0.006 0.004 0.005 0.230 0.237 0.222 47 11.200 0.385 0.211 1.974 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.225 0.238 48 11.191 0.318 0.259 1.977 1.978 1.971 1.978 1.977 0.005 0.005 0.006 0.004 0.004 0.236 0.240 0.229 61 11.169 0.331 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.233 62 11.179 0.323 0.244 1.976 1.981 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.237 0.231 63 11.169 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 64 11.148 0.307 0.248 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.224 0.229 65 11.169 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 66 11.149 0.308 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.224 0.229 67 11.181 0.339 0.235 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.233 0.234 0.227 68 11.178 0.341 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.231 0.226 70 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 71 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 72 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 0.227 0.232 0.232 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 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 0.227 93 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 18 ============================== outcoor: Atomic coordinates (fractional): 0.47663586 0.44301198 0.38243168 2 1 O 0.48509805 0.91759184 0.37724500 2 2 O 0.98476359 0.17109626 0.37648328 2 3 O 1.01170654 0.66131664 0.38291144 2 4 O 0.65051879 0.17128145 0.37652615 2 5 O 0.62207659 0.66194826 0.38256686 2 6 O 0.81712430 0.42840304 0.37954056 2 7 O 0.81749843 0.91060856 0.37630051 2 8 O 0.15765978 0.44275594 0.38317186 2 9 O 0.15033205 0.91788704 0.37727371 2 10 O 0.31768397 0.17379476 0.37667768 2 11 O 0.32024317 0.65870169 0.39628187 2 12 O 0.65496372 0.33653486 0.36823142 3 13 Zn 0.64937144 0.84093561 0.36724388 3 14 Zn 0.98058113 0.33687608 0.36816374 3 15 Zn 0.98607176 0.84024037 0.36722132 3 16 Zn 0.31692266 0.33588478 0.36953366 3 17 Zn 0.31746801 0.84862641 0.36719980 3 18 Zn 0.48318918 0.08785955 0.36630388 3 19 Zn 0.51274154 0.57315847 0.35190517 3 20 Zn 0.15218659 0.08786470 0.36632600 3 21 Zn 0.12672344 0.57447922 0.35303586 3 22 Zn 0.81769506 0.08534819 0.36652318 3 23 Zn 0.81897338 0.59255701 0.36902257 3 24 Zn 0.65077574 0.33582472 0.32500588 2 25 O 0.64979356 0.82610548 0.32460051 2 26 O 0.98475937 0.33608841 0.32496490 2 27 O 0.98550987 0.82589150 0.32450630 2 28 O 0.31757870 0.33708781 0.32704159 2 29 O 0.31776878 0.82933903 0.32470590 2 30 O 0.48400541 0.08122358 0.32227143 2 31 O 0.48639460 0.57905262 0.31717441 2 32 O 0.15141829 0.08107856 0.32231180 2 33 O 0.15031334 0.57897304 0.31597193 2 34 O 0.81766147 0.08079232 0.32241859 2 35 O 0.81740432 0.58466040 0.32757233 2 36 O 0.81769576 0.41305953 0.30995269 3 37 Zn 0.81786546 0.91340756 0.31017652 3 38 Zn 0.15255700 0.39903401 0.30774748 3 39 Zn 0.14994324 0.91312665 0.30964654 3 40 Zn 0.48293755 0.39971416 0.30782687 3 41 Zn 0.48536549 0.91329100 0.30965986 3 42 Zn 0.65129092 0.16418342 0.30952668 3 43 Zn 0.66477971 0.67265904 0.30667930 3 44 Zn 0.31769933 0.16445919 0.31001713 3 45 Zn 0.31835343 0.67154349 0.30668204 3 46 Zn 0.98414916 0.16419980 0.30962405 3 47 Zn 0.96996083 0.67158462 0.30706108 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 0.15206198 0.57832205 0.40100357 1 133 Al 0.47615655 0.57982461 0.40014076 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 -4.9713 D Electric field for dipole correction = -0.000000 0.000000 0.001374 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118086.2929 -118085.9263 -118085.9524 0.0798 -4.1662 Dipole moment in unit cell = -0.0000 0.0000 5.7998 D Electric field for dipole correction = 0.000000 -0.000000 -0.001603 Ry/Bohr/e siesta: 2 -118097.9198 -118085.1310 -118085.1341 0.9868 -3.6431 Dipole moment in unit cell = 0.0000 -0.0000 -3.8811 D Electric field for dipole correction = -0.000000 0.000000 0.001073 Ry/Bohr/e siesta: 3 -118086.0993 -118085.9530 -118086.0097 0.0512 -4.2177 Dipole moment in unit cell = 0.0000 -0.0000 -3.3779 D Electric field for dipole correction = -0.000000 0.000000 0.000934 Ry/Bohr/e siesta: 4 -118086.0670 -118085.9553 -118085.9706 0.1000 -4.2346 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: 5 -118086.0669 -118085.9553 -118085.9878 0.1043 -4.2352 Dipole moment in unit cell = 0.0000 -0.0000 -2.8504 D Electric field for dipole correction = -0.000000 0.000000 0.000788 Ry/Bohr/e siesta: 6 -118086.0464 -118085.9631 -118085.9964 0.0828 -4.3107 Dipole moment in unit cell = 0.0000 -0.0000 -2.6117 D Electric field for dipole correction = -0.000000 0.000000 0.000722 Ry/Bohr/e siesta: 7 -118086.0566 -118085.9712 -118086.0034 0.0287 -4.4000 Dipole moment in unit cell = 0.0000 -0.0000 -2.5625 D Electric field for dipole correction = -0.000000 0.000000 0.000708 Ry/Bohr/e siesta: 8 -118086.0574 -118085.9711 -118085.9877 0.0290 -4.4036 Dipole moment in unit cell = 0.0000 -0.0000 -3.2949 D Electric field for dipole correction = -0.000000 0.000000 0.000911 Ry/Bohr/e siesta: 9 -118086.0503 -118085.9763 -118085.9931 0.0414 -4.2777 Dipole moment in unit cell = 0.0000 -0.0000 -3.2583 D Electric field for dipole correction = -0.000000 0.000000 0.000901 Ry/Bohr/e siesta: 10 -118086.0496 -118085.9761 -118085.9906 0.0371 -4.2772 Dipole moment in unit cell = 0.0000 -0.0000 -3.1568 D Electric field for dipole correction = -0.000000 0.000000 0.000873 Ry/Bohr/e siesta: 11 -118086.0424 -118085.9915 -118086.0063 0.0340 -4.3104 Dipole moment in unit cell = 0.0000 -0.0000 -3.0786 D Electric field for dipole correction = -0.000000 0.000000 0.000851 Ry/Bohr/e siesta: 12 -118086.0381 -118085.9973 -118086.0121 0.0133 -4.3056 Dipole moment in unit cell = 0.0000 -0.0000 -3.0790 D Electric field for dipole correction = -0.000000 0.000000 0.000851 Ry/Bohr/e siesta: 13 -118086.0377 -118085.9990 -118086.0154 0.0129 -4.3056 Dipole moment in unit cell = 0.0000 -0.0000 -3.0773 D Electric field for dipole correction = -0.000000 0.000000 0.000851 Ry/Bohr/e siesta: 14 -118086.0374 -118086.0095 -118086.0259 0.0103 -4.3088 Dipole moment in unit cell = 0.0000 -0.0000 -3.0777 D Electric field for dipole correction = -0.000000 0.000000 0.000851 Ry/Bohr/e siesta: 15 -118086.0373 -118086.0116 -118086.0276 0.0111 -4.3098 Dipole moment in unit cell = 0.0000 -0.0000 -3.0817 D Electric field for dipole correction = -0.000000 0.000000 0.000852 Ry/Bohr/e siesta: 16 -118086.0365 -118086.0200 -118086.0359 0.0094 -4.3054 Dipole moment in unit cell = 0.0000 -0.0000 -3.0564 D Electric field for dipole correction = -0.000000 0.000000 0.000845 Ry/Bohr/e siesta: 17 -118086.0352 -118086.0242 -118086.0405 0.0033 -4.2990 Dipole moment in unit cell = 0.0000 -0.0000 -3.0461 D Electric field for dipole correction = -0.000000 0.000000 0.000842 Ry/Bohr/e siesta: 18 -118086.0361 -118086.0309 -118086.0486 0.0042 -4.3060 Dipole moment in unit cell = 0.0000 -0.0000 -3.0511 D Electric field for dipole correction = -0.000000 0.000000 0.000843 Ry/Bohr/e siesta: 19 -118086.0359 -118086.0295 -118086.0464 0.0038 -4.3043 Dipole moment in unit cell = 0.0000 -0.0000 -3.0304 D Electric field for dipole correction = -0.000000 0.000000 0.000838 Ry/Bohr/e siesta: 20 -118086.0355 -118086.0322 -118086.0492 0.0018 -4.3046 Dipole moment in unit cell = 0.0000 -0.0000 -3.0261 D Electric field for dipole correction = -0.000000 0.000000 0.000836 Ry/Bohr/e siesta: 21 -118086.0356 -118086.0335 -118086.0510 0.0015 -4.3056 Dipole moment in unit cell = 0.0000 -0.0000 -3.0349 D Electric field for dipole correction = -0.000000 0.000000 0.000839 Ry/Bohr/e siesta: 22 -118086.0354 -118086.0367 -118086.0541 0.0010 -4.3043 Dipole moment in unit cell = 0.0000 -0.0000 -3.0377 D Electric field for dipole correction = -0.000000 0.000000 0.000840 Ry/Bohr/e siesta: 23 -118086.0355 -118086.0358 -118086.0533 0.0006 -4.3044 Dipole moment in unit cell = 0.0000 -0.0000 -3.0358 D Electric field for dipole correction = -0.000000 0.000000 0.000839 Ry/Bohr/e siesta: 24 -118086.0354 -118086.0374 -118086.0548 0.0011 -4.3036 Dipole moment in unit cell = 0.0000 -0.0000 -3.0397 D Electric field for dipole correction = -0.000000 0.000000 0.000840 Ry/Bohr/e siesta: 25 -118086.0354 -118086.0356 -118086.0531 0.0004 -4.3038 Dipole moment in unit cell = 0.0000 -0.0000 -3.0381 D Electric field for dipole correction = -0.000000 0.000000 0.000840 Ry/Bohr/e siesta: E_KS(eV) = -118086.0361 siesta: Atomic forces (eV/Ang): 1 0.189701 0.082211 -0.055252 2 -0.178360 0.348762 0.255330 3 0.118320 0.012182 0.011962 4 0.999870 -0.796480 0.369168 5 -0.107566 -0.095343 0.020345 6 -1.056051 -1.047571 0.390263 7 0.108517 -0.018559 0.164561 8 0.120797 0.586996 0.250701 9 -0.152777 -0.073855 -0.248072 10 0.054060 0.242753 0.265207 11 -0.004915 -0.487944 0.262559 12 -1.197520 -0.685917 0.847706 13 0.415772 -0.001223 0.047483 14 -0.111649 -0.340534 0.079572 15 -0.511469 -0.098095 0.059311 16 0.046055 -0.188820 0.079907 17 0.107982 0.303388 -0.055205 18 0.089976 -0.225494 0.123049 19 0.280506 -0.229937 0.086898 20 1.643597 -0.294778 3.437530 21 -0.273967 -0.210269 0.078624 22 -0.688434 -0.048551 -0.205632 23 -0.015931 -0.072856 0.197890 24 -0.273936 -0.195840 0.537008 25 -0.188127 0.035977 -0.051515 26 0.025052 0.200102 -0.215281 27 0.156397 0.005684 0.003208 28 -0.002223 0.221076 -0.112648 29 0.026724 0.047024 -0.327976 30 -0.005847 -0.449385 -0.104431 31 0.051813 0.013714 0.076034 32 -0.567738 0.256002 -4.160500 33 -0.040334 0.009455 0.070725 34 -0.053693 0.090193 -0.748865 35 -0.004463 0.027404 0.063212 36 -0.050827 0.107170 -0.721535 37 -0.000561 0.219123 -0.031456 38 -0.029409 -0.037549 0.029637 39 -0.098833 0.133149 -0.180948 40 0.097407 0.016081 -0.026907 41 0.082237 0.078087 -0.210378 42 -0.076612 0.005526 -0.014830 43 0.020830 0.012306 -0.130972 44 -0.076716 -0.456293 0.107451 45 -0.007634 -0.003841 -0.262316 46 -0.063556 0.422331 -0.034757 47 -0.029814 0.017816 -0.144187 48 0.177274 -0.365126 -0.055100 49 -0.010188 0.217190 0.791033 50 -0.009230 -0.254459 0.562626 51 0.065389 -0.094382 -0.071917 52 -0.000188 -0.199573 0.420664 53 -0.058316 -0.048704 0.014484 54 0.010372 -0.216425 0.422467 55 -0.020776 0.183774 0.632413 56 0.150348 -0.055716 0.176538 57 0.012655 0.177711 0.575187 58 -0.200957 -0.050837 0.148719 59 0.001487 0.255299 0.786042 60 0.049352 0.019005 -0.170560 61 -0.010969 0.083963 0.114515 62 0.026659 -0.132443 -0.358480 63 0.018525 0.084005 0.101802 64 -0.053642 -0.028160 -0.089834 65 0.001009 0.075487 0.108469 66 0.035436 -0.028105 -0.022267 67 -0.017245 -0.260934 -0.398767 68 -0.007560 0.177859 -0.249971 69 -0.036807 -0.255518 -0.243542 70 0.003562 0.233374 -0.244743 71 0.058435 -0.262696 -0.252382 72 0.006359 0.277618 -0.269356 73 0.000400 -0.010259 -0.036022 74 -0.006954 0.014584 0.106907 75 -0.000822 -0.008679 -0.025561 76 0.016966 0.009522 0.149187 77 0.004877 -0.008026 -0.031266 78 -0.004798 0.007756 0.131146 79 0.004152 0.065277 0.066980 80 0.002046 -0.047252 0.060313 81 -0.002290 0.062316 0.066413 82 0.002516 -0.053238 0.070049 83 0.000768 0.063575 0.077109 84 -0.003089 -0.060614 0.086797 85 0.000154 0.000691 0.091239 86 -0.004965 0.077891 0.010847 87 -0.003122 0.006520 0.094841 88 -0.007257 0.085767 0.021916 89 0.000827 -0.002198 0.097753 90 0.009291 0.075784 0.007550 91 -0.000761 -0.057744 -0.155218 92 0.002401 0.012917 -0.126450 93 0.002308 -0.051258 -0.157566 94 0.004391 0.015096 -0.125773 95 -0.002456 -0.063068 -0.167092 96 -0.007326 0.018862 -0.125018 97 0.000564 0.031441 0.155852 98 0.001899 0.010061 0.188740 99 -0.000116 0.031999 0.156803 100 0.001138 0.012667 0.185796 101 0.000055 0.031084 0.157328 102 -0.001327 0.012449 0.187865 103 0.001696 -0.009252 0.035430 104 0.001482 -0.030340 0.021250 105 -0.001231 -0.007797 0.036519 106 0.000217 -0.029610 0.018058 107 -0.000056 -0.007146 0.036658 108 -0.000524 -0.028738 0.020603 109 -0.000613 -0.166973 -0.165006 110 0.000758 -0.168406 -0.186832 111 0.000203 -0.166281 -0.165167 112 -0.001362 -0.167985 -0.185653 113 -0.000654 -0.165067 -0.165881 114 -0.000313 -0.169303 -0.184540 115 -0.000829 0.055737 -0.206767 116 -0.000623 0.081989 -0.205567 117 0.000447 0.055401 -0.205963 118 -0.000823 0.080450 -0.207287 119 0.000072 0.052429 -0.207395 120 -0.000413 0.082716 -0.205198 121 -0.000006 0.071010 -0.343404 122 -0.000374 0.061895 -0.336328 123 -0.000079 0.071449 -0.337974 124 0.000127 0.063121 -0.333114 125 -0.000015 0.070383 -0.351444 126 0.000499 0.060591 -0.347775 127 0.000013 -0.029130 -0.205373 128 -0.000080 -0.031076 -0.207214 129 0.000032 -0.030102 -0.210328 130 -0.000060 -0.031510 -0.209407 131 -0.000029 -0.028032 -0.197084 132 0.000077 -0.029483 -0.195608 133 0.277771 1.655649 0.549074 134 0.929819 1.121726 0.014677 ---------------------------------------- Tot 0.172234 -0.460181 -1.312859 ---------------------------------------- Max 4.160500 Res 0.374852 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.160500 constrained Stress-tensor-Voigt (kbar): -18.21 -16.51 -14.83 0.31 -0.81 -0.31 (Free)E + p*V (eV/cell) -118031.3994 Target enthalpy (eV/cell) -118086.0535 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 2.125 0.713 0.026 0.213 0.228 0.218 0.090 0.085 0.108 0.112 0.071 0.079 0.085 0.096 134 2.082 0.654 0.029 0.214 0.227 0.213 0.093 0.083 0.108 0.114 0.075 0.075 0.094 0.103 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.746 1.827 -0.024 1.730 1.676 1.771 -0.101 -0.077 -0.086 0.005 0.008 0.004 0.004 0.009 2 6.795 1.847 -0.032 1.663 1.934 1.657 -0.086 -0.149 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.778 1.846 -0.030 1.642 1.936 1.658 -0.073 -0.147 -0.082 0.006 0.006 0.004 0.006 0.007 4 6.694 1.830 -0.020 1.758 1.654 1.678 -0.087 -0.068 -0.080 0.008 0.006 0.004 0.006 0.005 5 6.778 1.846 -0.030 1.643 1.936 1.658 -0.073 -0.147 -0.082 0.006 0.006 0.004 0.006 0.007 6 6.684 1.827 -0.016 1.748 1.654 1.672 -0.084 -0.068 -0.078 0.008 0.005 0.004 0.006 0.005 7 6.786 1.848 -0.031 1.660 1.939 1.657 -0.075 -0.155 -0.083 0.006 0.006 0.004 0.005 0.006 8 6.789 1.843 -0.030 1.663 1.939 1.647 -0.087 -0.147 -0.066 0.007 0.006 0.004 0.006 0.006 9 6.747 1.830 -0.025 1.732 1.673 1.773 -0.103 -0.078 -0.086 0.005 0.008 0.004 0.004 0.009 10 6.794 1.847 -0.032 1.660 1.935 1.658 -0.085 -0.149 -0.070 0.007 0.006 0.004 0.006 0.006 11 6.790 1.843 -0.032 1.632 1.939 1.680 -0.068 -0.147 -0.086 0.006 0.006 0.004 0.006 0.007 12 6.653 1.779 0.009 1.753 1.653 1.621 -0.078 -0.050 -0.053 0.007 0.005 0.002 0.002 0.004 25 6.797 1.860 -0.042 1.775 1.744 1.732 -0.107 -0.104 -0.094 0.007 0.008 0.006 0.007 0.006 26 6.807 1.860 -0.043 1.743 1.756 1.767 -0.097 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.797 1.860 -0.042 1.776 1.743 1.732 -0.107 -0.104 -0.094 0.007 0.008 0.006 0.007 0.006 28 6.807 1.860 -0.043 1.742 1.757 1.767 -0.097 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.791 1.859 -0.041 1.793 1.718 1.733 -0.109 -0.100 -0.094 0.006 0.007 0.006 0.007 0.005 30 6.798 1.862 -0.043 1.737 1.742 1.773 -0.097 -0.104 -0.105 0.006 0.007 0.006 0.008 0.006 31 6.813 1.859 -0.043 1.740 1.790 1.745 -0.099 -0.113 -0.098 0.006 0.008 0.005 0.008 0.007 32 6.838 1.871 -0.051 1.817 1.665 1.792 -0.120 -0.063 -0.115 0.007 0.010 0.008 0.009 0.008 33 6.813 1.859 -0.043 1.739 1.790 1.745 -0.099 -0.113 -0.098 0.006 0.008 0.005 0.008 0.007 34 6.813 1.877 -0.051 1.807 1.662 1.781 -0.115 -0.076 -0.110 0.007 0.009 0.007 0.008 0.007 35 6.814 1.859 -0.044 1.739 1.790 1.747 -0.099 -0.114 -0.099 0.006 0.008 0.005 0.008 0.007 36 6.778 1.861 -0.039 1.778 1.686 1.762 -0.103 -0.094 -0.105 0.006 0.008 0.006 0.006 0.006 49 6.816 1.854 -0.041 1.764 1.746 1.769 -0.103 -0.103 -0.105 0.007 0.007 0.006 0.008 0.007 50 6.817 1.855 -0.041 1.766 1.756 1.759 -0.105 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 51 6.834 1.856 -0.045 1.779 1.754 1.774 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.821 1.854 -0.042 1.769 1.756 1.761 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.834 1.856 -0.045 1.779 1.753 1.775 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.821 1.854 -0.042 1.769 1.756 1.761 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.814 1.855 -0.041 1.752 1.762 1.762 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.833 1.857 -0.045 1.780 1.750 1.774 -0.108 -0.104 -0.108 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.753 1.761 1.763 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.831 1.857 -0.045 1.778 1.752 1.772 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.809 1.855 -0.040 1.749 1.758 1.763 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.007 0.007 60 6.842 1.855 -0.045 1.778 1.764 1.779 -0.110 -0.107 -0.109 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.770 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.762 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.765 1.769 -0.107 -0.107 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.787 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 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.207 0.393 0.218 1.972 1.977 1.974 1.983 1.967 0.007 0.007 0.008 0.005 0.006 0.245 0.239 0.206 14 11.174 0.342 0.243 1.966 1.982 1.973 1.976 1.964 0.007 0.004 0.008 0.008 0.007 0.205 0.239 0.250 15 11.212 0.398 0.217 1.973 1.977 1.974 1.983 1.967 0.007 0.007 0.008 0.005 0.006 0.245 0.239 0.207 16 11.178 0.347 0.241 1.966 1.982 1.973 1.977 1.965 0.007 0.004 0.008 0.008 0.007 0.203 0.239 0.252 17 11.171 0.369 0.226 1.976 1.976 1.973 1.984 1.964 0.008 0.008 0.007 0.004 0.006 0.238 0.237 0.193 18 11.217 0.400 0.238 1.966 1.982 1.974 1.974 1.960 0.007 0.004 0.009 0.009 0.006 0.192 0.242 0.253 19 11.175 0.349 0.229 1.962 1.979 1.974 1.979 1.968 0.008 0.006 0.008 0.006 0.008 0.232 0.235 0.233 20 11.193 0.354 0.354 1.979 1.975 1.931 1.966 1.981 0.006 0.011 0.005 0.009 0.006 0.219 0.192 0.207 21 11.174 0.348 0.229 1.963 1.979 1.974 1.979 1.968 0.008 0.006 0.008 0.006 0.008 0.231 0.235 0.233 22 11.225 0.395 0.327 1.979 1.976 1.940 1.969 1.982 0.006 0.010 0.006 0.009 0.005 0.216 0.204 0.202 23 11.174 0.360 0.221 1.963 1.980 1.974 1.979 1.969 0.008 0.006 0.008 0.006 0.009 0.229 0.231 0.231 24 11.216 0.410 0.205 1.978 1.981 1.973 1.978 1.972 0.006 0.006 0.008 0.006 0.006 0.227 0.240 0.220 37 11.217 0.420 0.194 1.976 1.980 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.221 0.227 0.239 38 11.206 0.385 0.212 1.978 1.979 1.976 1.980 1.974 0.006 0.005 0.007 0.005 0.005 0.240 0.227 0.226 39 11.186 0.325 0.255 1.979 1.979 1.972 1.977 1.974 0.004 0.004 0.006 0.006 0.006 0.222 0.237 0.240 40 11.194 0.380 0.213 1.977 1.979 1.975 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.225 41 11.185 0.325 0.256 1.979 1.979 1.972 1.977 1.975 0.004 0.004 0.006 0.006 0.006 0.220 0.237 0.240 42 11.195 0.380 0.214 1.977 1.979 1.975 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.225 43 11.203 0.391 0.208 1.974 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.225 0.238 44 11.202 0.327 0.260 1.978 1.977 1.971 1.978 1.977 0.005 0.006 0.007 0.005 0.004 0.237 0.241 0.229 45 11.217 0.397 0.209 1.973 1.980 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.225 0.227 0.244 46 11.158 0.308 0.254 1.975 1.979 1.970 1.981 1.976 0.006 0.005 0.006 0.005 0.006 0.230 0.237 0.220 47 11.202 0.389 0.209 1.974 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.225 0.238 48 11.202 0.328 0.258 1.978 1.977 1.971 1.978 1.977 0.005 0.006 0.007 0.005 0.004 0.237 0.241 0.230 61 11.169 0.332 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.233 62 11.180 0.324 0.244 1.976 1.981 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.238 0.231 63 11.169 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 64 11.150 0.310 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.224 0.229 65 11.170 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 66 11.148 0.309 0.246 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.223 0.229 67 11.182 0.340 0.234 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.234 0.235 0.227 68 11.178 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.176 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 70 11.178 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.232 0.232 71 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 72 11.178 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.232 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.227 93 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 358 MB siesta: ============================== Begin CG move = 19 ============================== outcoor: Atomic coordinates (fractional): 0.47704724 0.44307434 0.38299492 2 1 O 0.48525978 0.91752178 0.37690758 2 2 O 0.98555159 0.17126986 0.37636846 2 3 O 1.01717474 0.65958655 0.38366759 2 4 O 0.64978529 0.17139178 0.37640462 2 5 O 0.61603183 0.65956102 0.38339096 2 6 O 0.81741044 0.42731203 0.37894046 2 7 O 0.81757115 0.91249601 0.37592705 2 8 O 0.15716673 0.44283386 0.38344555 2 9 O 0.15020224 0.91757453 0.37695130 2 10 O 0.31765307 0.17380519 0.37656345 2 11 O 0.31773421 0.65603748 0.39430919 2 12 O 0.65373095 0.33723986 0.36821864 3 13 Zn 0.64971285 0.83909746 0.36689649 3 14 Zn 0.98162652 0.33733179 0.36813806 3 15 Zn 0.98571863 0.83888548 0.36686396 3 16 Zn 0.31743932 0.33753055 0.36910840 3 17 Zn 0.31761436 0.84764575 0.36678770 3 18 Zn 0.48333809 0.08749577 0.36615346 3 19 Zn 0.50658414 0.57603624 0.35291680 3 20 Zn 0.15207251 0.08741625 0.36617534 3 21 Zn 0.13231249 0.57666709 0.35345704 3 22 Zn 0.81766449 0.08640962 0.36628295 3 23 Zn 0.81821606 0.58988886 0.36842746 3 24 Zn 0.65010720 0.33506328 0.32476080 2 25 O 0.64992943 0.82572491 0.32402455 2 26 O 0.98545502 0.33527856 0.32471587 2 27 O 0.98539885 0.82565788 0.32398541 2 28 O 0.31754392 0.33634719 0.32620649 2 29 O 0.31778946 0.82779229 0.32450972 2 30 O 0.48382870 0.08082418 0.32218799 2 31 O 0.48531071 0.57925320 0.31600914 2 32 O 0.15163917 0.08070810 0.32223061 2 33 O 0.15088771 0.57942743 0.31604730 2 34 O 0.81762675 0.08090707 0.32228297 2 35 O 0.81752913 0.58432958 0.32630319 2 36 O 0.81773670 0.41255767 0.30983766 3 37 Zn 0.81782698 0.91336720 0.30995260 3 38 Zn 0.15206298 0.39994826 0.30759399 3 39 Zn 0.15025758 0.91319493 0.30960663 3 40 Zn 0.48329556 0.39984600 0.30760293 3 41 Zn 0.48505570 0.91328390 0.30961405 3 42 Zn 0.65117659 0.16393705 0.30931748 3 43 Zn 0.66370511 0.67071557 0.30655951 3 44 Zn 0.31767822 0.16400156 0.30951446 3 45 Zn 0.31786035 0.67276673 0.30612765 3 46 Zn 0.98427320 0.16401060 0.30942357 3 47 Zn 0.97214474 0.66969810 0.30689652 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 0.15456216 0.58114574 0.40187723 1 133 Al 0.47657898 0.58191865 0.40107956 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 0.4503 D Electric field for dipole correction = 0.000000 -0.000000 -0.000124 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118088.1689 -118086.1764 -118086.1938 0.8099 -4.3789 Dipole moment in unit cell = 0.0000 -0.0000 -213.7971 D Electric field for dipole correction = -0.000000 0.000000 0.059094 Ry/Bohr/e siesta: 2 -128525.0631 -117915.0916 -117915.1593 80.5335 -2.4897 Dipole moment in unit cell = 0.0000 -0.0000 -1.6999 D Electric field for dipole correction = -0.000000 0.000000 0.000470 Ry/Bohr/e siesta: 3 -118086.8062 -118086.1714 -118086.3929 0.5134 -4.3571 Dipole moment in unit cell = 0.0000 -0.0000 -1.9434 D Electric field for dipole correction = -0.000000 0.000000 0.000537 Ry/Bohr/e siesta: 4 -118086.6244 -118086.1733 -118086.2477 0.3157 -4.3922 Dipole moment in unit cell = 0.0000 -0.0000 -2.9903 D Electric field for dipole correction = -0.000000 0.000000 0.000827 Ry/Bohr/e siesta: 5 -118086.4410 -118086.1655 -118086.2455 0.0710 -4.3622 Dipole moment in unit cell = 0.0000 -0.0000 -2.9468 D Electric field for dipole correction = -0.000000 0.000000 0.000814 Ry/Bohr/e siesta: 6 -118086.4330 -118086.1687 -118086.1863 0.0613 -4.3588 Dipole moment in unit cell = 0.0000 -0.0000 -2.7901 D Electric field for dipole correction = -0.000000 0.000000 0.000771 Ry/Bohr/e siesta: 7 -118086.4044 -118086.1829 -118086.2024 0.0524 -4.3525 Dipole moment in unit cell = 0.0000 -0.0000 -2.8332 D Electric field for dipole correction = -0.000000 0.000000 0.000783 Ry/Bohr/e siesta: 8 -118086.4044 -118086.1822 -118086.2142 0.0508 -4.3506 Dipole moment in unit cell = 0.0000 -0.0000 -3.2124 D Electric field for dipole correction = -0.000000 0.000000 0.000888 Ry/Bohr/e siesta: 9 -118086.3559 -118086.2259 -118086.2552 0.0402 -4.2861 Dipole moment in unit cell = 0.0000 -0.0000 -3.2707 D Electric field for dipole correction = -0.000000 0.000000 0.000904 Ry/Bohr/e siesta: 10 -118086.3613 -118086.2265 -118086.2647 0.0277 -4.2881 Dipole moment in unit cell = 0.0000 -0.0000 -3.1587 D Electric field for dipole correction = -0.000000 0.000000 0.000873 Ry/Bohr/e siesta: 11 -118086.3643 -118086.2432 -118086.2734 0.0267 -4.3191 Dipole moment in unit cell = 0.0000 -0.0000 -2.6311 D Electric field for dipole correction = -0.000000 0.000000 0.000727 Ry/Bohr/e siesta: 12 -118086.3570 -118086.2735 -118086.2979 0.0182 -4.4001 Dipole moment in unit cell = 0.0000 -0.0000 -2.6601 D Electric field for dipole correction = -0.000000 0.000000 0.000735 Ry/Bohr/e siesta: 13 -118086.3542 -118086.2758 -118086.3026 0.0194 -4.3937 Dipole moment in unit cell = 0.0000 -0.0000 -3.0739 D Electric field for dipole correction = -0.000000 0.000000 0.000850 Ry/Bohr/e siesta: 14 -118086.3480 -118086.3026 -118086.3300 0.0087 -4.3282 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: 15 -118086.3477 -118086.3036 -118086.3292 0.0083 -4.3292 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: 16 -118086.3459 -118086.3193 -118086.3450 0.0020 -4.3477 Dipole moment in unit cell = 0.0000 -0.0000 -2.9558 D Electric field for dipole correction = -0.000000 0.000000 0.000817 Ry/Bohr/e siesta: 17 -118086.3462 -118086.3220 -118086.3477 0.0029 -4.3463 Dipole moment in unit cell = 0.0000 -0.0000 -2.9332 D Electric field for dipole correction = -0.000000 0.000000 0.000811 Ry/Bohr/e siesta: 18 -118086.3457 -118086.3282 -118086.3535 0.0014 -4.3487 Dipole moment in unit cell = 0.0000 -0.0000 -2.9327 D Electric field for dipole correction = -0.000000 0.000000 0.000811 Ry/Bohr/e siesta: 19 -118086.3458 -118086.3300 -118086.3558 0.0012 -4.3489 Dipole moment in unit cell = 0.0000 -0.0000 -2.9387 D Electric field for dipole correction = -0.000000 0.000000 0.000812 Ry/Bohr/e siesta: 20 -118086.3458 -118086.3355 -118086.3612 0.0006 -4.3482 Dipole moment in unit cell = 0.0000 -0.0000 -2.9400 D Electric field for dipole correction = -0.000000 0.000000 0.000813 Ry/Bohr/e siesta: 21 -118086.3457 -118086.3372 -118086.3628 0.0005 -4.3481 Dipole moment in unit cell = 0.0000 -0.0000 -2.9394 D Electric field for dipole correction = -0.000000 0.000000 0.000812 Ry/Bohr/e siesta: 22 -118086.3457 -118086.3399 -118086.3655 0.0004 -4.3482 Dipole moment in unit cell = 0.0000 -0.0000 -2.9387 D Electric field for dipole correction = -0.000000 0.000000 0.000812 Ry/Bohr/e siesta: E_KS(eV) = -118086.3403 siesta: Atomic forces (eV/Ang): 1 0.109816 0.226533 -0.056906 2 -0.103427 0.214197 0.187170 3 0.014765 0.016095 0.025806 4 0.231950 -0.368358 0.082209 5 -0.017155 -0.026272 0.033893 6 -0.161044 -0.332390 0.130369 7 0.032193 0.004256 0.190653 8 0.049580 0.277684 0.222077 9 -0.099896 0.231479 -0.072024 10 0.052468 0.179224 0.192114 11 0.004770 -0.249925 0.164362 12 -0.481519 -0.327300 0.869557 13 0.243215 -0.129057 -0.028338 14 -0.049109 -0.145226 0.103265 15 -0.271570 -0.142255 0.001640 16 0.025483 -0.084076 0.109221 17 0.003486 -0.040251 0.049516 18 0.030592 -0.094708 0.134897 19 0.158824 -0.140545 0.043726 20 0.673385 -0.034854 0.292857 21 -0.161845 -0.122839 0.038343 22 -0.796075 0.005162 -0.266021 23 -0.005038 -0.056995 0.106628 24 -0.063163 -0.164036 0.161720 25 -0.067729 0.043974 0.027481 26 0.011997 0.145584 0.019020 27 0.043869 0.029065 0.058141 28 0.000799 0.139088 0.051374 29 0.013744 0.027870 -0.038656 30 -0.012149 -0.176234 -0.029734 31 0.044671 0.044953 0.076625 32 -0.022193 0.062047 -1.016466 33 -0.043071 0.041360 0.070756 34 -0.069436 0.011314 -0.514023 35 0.002437 0.010529 0.072138 36 -0.035713 0.051446 -0.098914 37 -0.014137 0.153633 -0.025205 38 -0.018549 -0.026241 0.007027 39 -0.052360 0.201256 -0.070495 40 0.058264 -0.016083 -0.022180 41 0.067755 0.158340 -0.067951 42 -0.038839 -0.024442 -0.014950 43 0.011794 0.020210 -0.029997 44 -0.178261 -0.128868 0.104098 45 -0.002370 0.018581 -0.114792 46 0.005407 0.079576 0.053342 47 -0.012517 0.007691 -0.049083 48 0.180355 0.003822 0.012018 49 -0.003157 0.193933 0.726929 50 -0.005759 -0.226124 0.484726 51 0.055251 -0.067661 -0.192573 52 0.016333 -0.191105 0.400300 53 -0.053846 -0.071322 -0.193104 54 -0.009663 -0.202248 0.399267 55 -0.026459 0.169836 0.586753 56 0.151428 -0.037892 0.003890 57 0.020404 0.166028 0.527110 58 -0.161453 -0.055312 0.012930 59 -0.000536 0.234822 0.697367 60 0.007928 0.042776 -0.511301 61 -0.011159 0.073320 0.100411 62 0.007178 -0.117742 -0.343284 63 0.031039 0.068572 0.077922 64 -0.021216 -0.036286 -0.068668 65 -0.011308 0.061775 0.084212 66 0.023499 -0.031198 -0.055763 67 -0.003695 -0.226052 -0.395798 68 -0.004700 0.184427 -0.278565 69 -0.044894 -0.238946 -0.248840 70 -0.002753 0.216702 -0.235125 71 0.052319 -0.236771 -0.256369 72 0.009364 0.239879 -0.254097 73 0.000984 -0.008005 -0.031944 74 -0.003245 0.012931 0.096645 75 -0.003112 -0.006198 -0.017995 76 0.010348 0.009894 0.139177 77 0.006534 -0.006033 -0.023096 78 -0.001819 0.006921 0.125610 79 0.000896 0.057399 0.069654 80 0.001313 -0.043731 0.061915 81 0.000071 0.056584 0.066443 82 0.003996 -0.049089 0.070574 83 0.001692 0.056946 0.072531 84 -0.003815 -0.053243 0.081292 85 -0.001755 0.004270 0.087901 86 -0.006959 0.073498 0.014044 87 -0.002439 0.009717 0.088364 88 -0.005232 0.080827 0.021616 89 0.002066 0.002598 0.094840 90 0.009225 0.072419 0.015756 91 -0.001596 -0.054156 -0.154522 92 0.001840 0.008901 -0.128062 93 0.000862 -0.046943 -0.154657 94 0.002308 0.011620 -0.125929 95 -0.000180 -0.058200 -0.163395 96 -0.004670 0.014305 -0.125796 97 0.000372 0.030537 0.157844 98 0.001389 0.011213 0.186851 99 0.000391 0.031064 0.158229 100 0.001656 0.013600 0.184105 101 -0.000197 0.029893 0.158147 102 -0.001383 0.013117 0.185255 103 0.001996 -0.010392 0.034016 104 0.001862 -0.029175 0.021414 105 -0.001694 -0.009057 0.035507 106 -0.000344 -0.028268 0.018627 107 0.000074 -0.008210 0.036241 108 -0.000365 -0.027469 0.021871 109 -0.000117 -0.167231 -0.166063 110 0.001069 -0.168095 -0.185442 111 -0.000027 -0.166352 -0.166314 112 -0.001346 -0.167557 -0.184682 113 -0.000922 -0.165395 -0.166657 114 -0.000644 -0.169173 -0.183207 115 -0.001220 0.057149 -0.206736 116 -0.001022 0.080512 -0.205686 117 0.000597 0.056749 -0.205602 118 -0.000696 0.078872 -0.206930 119 0.000317 0.053958 -0.207605 120 -0.000145 0.081123 -0.205387 121 -0.000166 0.070528 -0.343179 122 -0.000484 0.062415 -0.336651 123 -0.000009 0.070952 -0.337792 124 0.000224 0.063591 -0.333438 125 0.000072 0.069883 -0.351127 126 0.000506 0.061107 -0.348020 127 -0.000005 -0.029217 -0.205285 128 -0.000081 -0.030979 -0.207203 129 0.000037 -0.030198 -0.210241 130 -0.000051 -0.031430 -0.209395 131 -0.000017 -0.028106 -0.196986 132 0.000067 -0.029367 -0.195596 133 0.008995 0.563732 0.099671 134 0.373032 0.383927 0.135266 ---------------------------------------- Tot -0.302368 0.228908 -1.706580 ---------------------------------------- Max 1.016466 Res 0.172002 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.016466 constrained Stress-tensor-Voigt (kbar): -18.55 -16.61 -13.46 0.06 -0.57 -0.05 (Free)E + p*V (eV/cell) -118032.7406 Target enthalpy (eV/cell) -118086.3660 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 2.123 0.709 0.027 0.218 0.238 0.217 0.090 0.082 0.101 0.107 0.069 0.080 0.085 0.099 134 2.089 0.671 0.029 0.218 0.229 0.213 0.092 0.084 0.103 0.109 0.071 0.077 0.090 0.103 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.732 1.824 -0.022 1.725 1.666 1.769 -0.099 -0.076 -0.085 0.005 0.008 0.004 0.004 0.009 2 6.792 1.847 -0.032 1.662 1.936 1.653 -0.085 -0.149 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.774 1.846 -0.030 1.647 1.936 1.647 -0.073 -0.146 -0.081 0.006 0.006 0.004 0.006 0.007 4 6.703 1.829 -0.020 1.768 1.644 1.698 -0.088 -0.068 -0.087 0.008 0.005 0.004 0.006 0.005 5 6.774 1.846 -0.030 1.648 1.937 1.646 -0.073 -0.147 -0.081 0.006 0.006 0.004 0.006 0.007 6 6.704 1.829 -0.021 1.766 1.643 1.701 -0.088 -0.067 -0.088 0.007 0.005 0.004 0.006 0.005 7 6.790 1.847 -0.031 1.654 1.943 1.663 -0.074 -0.155 -0.084 0.006 0.006 0.004 0.006 0.006 8 6.784 1.844 -0.031 1.653 1.942 1.647 -0.085 -0.147 -0.068 0.007 0.006 0.004 0.006 0.006 9 6.729 1.825 -0.021 1.723 1.663 1.769 -0.099 -0.076 -0.085 0.005 0.008 0.004 0.004 0.009 10 6.792 1.848 -0.032 1.661 1.936 1.654 -0.085 -0.149 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.782 1.845 -0.031 1.635 1.940 1.665 -0.070 -0.146 -0.084 0.006 0.006 0.004 0.006 0.007 12 6.671 1.784 0.002 1.774 1.645 1.642 -0.083 -0.055 -0.060 0.006 0.005 0.002 0.003 0.004 25 6.796 1.860 -0.041 1.773 1.744 1.732 -0.106 -0.104 -0.094 0.007 0.007 0.006 0.007 0.006 26 6.807 1.859 -0.043 1.744 1.756 1.766 -0.098 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.797 1.860 -0.041 1.774 1.745 1.732 -0.106 -0.104 -0.094 0.007 0.007 0.006 0.007 0.006 28 6.807 1.859 -0.043 1.743 1.757 1.766 -0.098 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.792 1.859 -0.041 1.790 1.721 1.733 -0.109 -0.100 -0.094 0.006 0.007 0.006 0.007 0.006 30 6.802 1.862 -0.044 1.741 1.742 1.776 -0.097 -0.104 -0.106 0.006 0.007 0.006 0.008 0.007 31 6.812 1.859 -0.043 1.740 1.788 1.746 -0.099 -0.113 -0.099 0.006 0.008 0.005 0.008 0.007 32 6.819 1.876 -0.051 1.809 1.664 1.785 -0.116 -0.076 -0.112 0.007 0.009 0.008 0.008 0.007 33 6.812 1.859 -0.043 1.740 1.788 1.746 -0.099 -0.113 -0.099 0.006 0.008 0.005 0.008 0.007 34 6.814 1.875 -0.050 1.808 1.662 1.783 -0.115 -0.077 -0.111 0.007 0.009 0.007 0.008 0.007 35 6.814 1.859 -0.044 1.741 1.789 1.746 -0.099 -0.113 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.781 1.860 -0.040 1.779 1.690 1.761 -0.104 -0.095 -0.103 0.006 0.008 0.006 0.006 0.006 49 6.817 1.854 -0.041 1.764 1.748 1.769 -0.103 -0.103 -0.105 0.007 0.007 0.006 0.008 0.007 50 6.819 1.854 -0.042 1.767 1.757 1.760 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 51 6.836 1.856 -0.045 1.779 1.756 1.775 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.821 1.854 -0.042 1.769 1.757 1.762 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.836 1.856 -0.045 1.779 1.756 1.775 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.822 1.854 -0.042 1.769 1.757 1.762 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.815 1.855 -0.041 1.754 1.763 1.763 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.836 1.857 -0.045 1.779 1.755 1.774 -0.109 -0.104 -0.108 0.007 0.008 0.006 0.008 0.007 57 6.815 1.855 -0.041 1.754 1.762 1.763 -0.101 -0.108 -0.103 0.006 0.008 0.006 0.008 0.007 58 6.834 1.856 -0.045 1.778 1.755 1.773 -0.108 -0.105 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.812 1.855 -0.041 1.752 1.759 1.764 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.848 1.855 -0.046 1.781 1.766 1.782 -0.111 -0.106 -0.111 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.762 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 -0.042 1.768 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.205 0.395 0.215 1.972 1.978 1.974 1.983 1.967 0.007 0.007 0.008 0.005 0.006 0.243 0.238 0.207 14 11.187 0.360 0.234 1.965 1.982 1.973 1.977 1.967 0.007 0.004 0.008 0.008 0.007 0.203 0.240 0.252 15 11.205 0.396 0.214 1.972 1.978 1.974 1.983 1.967 0.007 0.007 0.008 0.005 0.006 0.243 0.238 0.207 16 11.189 0.363 0.233 1.965 1.982 1.974 1.977 1.967 0.007 0.004 0.008 0.008 0.007 0.203 0.240 0.252 17 11.182 0.385 0.217 1.976 1.976 1.974 1.984 1.966 0.008 0.008 0.008 0.004 0.006 0.240 0.237 0.194 18 11.217 0.400 0.236 1.965 1.982 1.974 1.974 1.961 0.007 0.004 0.009 0.009 0.006 0.194 0.242 0.253 19 11.172 0.348 0.230 1.959 1.978 1.973 1.978 1.968 0.008 0.006 0.009 0.006 0.009 0.232 0.236 0.232 20 11.219 0.394 0.325 1.980 1.976 1.938 1.969 1.981 0.005 0.010 0.006 0.009 0.005 0.219 0.200 0.202 21 11.171 0.347 0.230 1.959 1.978 1.973 1.978 1.968 0.008 0.006 0.009 0.006 0.009 0.232 0.236 0.232 22 11.227 0.410 0.314 1.980 1.976 1.939 1.971 1.981 0.005 0.010 0.006 0.009 0.005 0.217 0.203 0.201 23 11.170 0.358 0.222 1.960 1.980 1.974 1.978 1.968 0.008 0.006 0.009 0.006 0.009 0.229 0.232 0.230 24 11.232 0.441 0.194 1.980 1.981 1.973 1.979 1.971 0.006 0.007 0.008 0.006 0.006 0.224 0.239 0.217 37 11.213 0.413 0.198 1.976 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.222 0.227 0.239 38 11.200 0.380 0.214 1.977 1.979 1.976 1.980 1.974 0.006 0.005 0.007 0.005 0.005 0.239 0.227 0.226 39 11.181 0.319 0.257 1.979 1.979 1.971 1.977 1.974 0.004 0.004 0.006 0.006 0.006 0.222 0.237 0.240 40 11.193 0.377 0.215 1.977 1.979 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.227 0.225 41 11.181 0.318 0.258 1.979 1.979 1.971 1.977 1.974 0.004 0.004 0.006 0.006 0.006 0.222 0.237 0.240 42 11.193 0.376 0.215 1.977 1.979 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.225 43 11.201 0.387 0.210 1.974 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.225 0.238 44 11.192 0.318 0.261 1.978 1.978 1.971 1.978 1.977 0.005 0.006 0.006 0.005 0.004 0.237 0.241 0.229 45 11.212 0.391 0.211 1.974 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.225 0.227 0.243 46 11.148 0.287 0.266 1.975 1.978 1.970 1.981 1.976 0.006 0.005 0.006 0.004 0.005 0.230 0.237 0.222 47 11.200 0.385 0.211 1.974 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.225 0.238 48 11.191 0.318 0.259 1.978 1.978 1.971 1.978 1.977 0.005 0.005 0.006 0.004 0.004 0.236 0.240 0.229 61 11.169 0.331 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.233 62 11.179 0.323 0.244 1.976 1.981 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.237 0.231 63 11.169 0.331 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 64 11.148 0.307 0.248 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.224 0.229 65 11.169 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 66 11.149 0.308 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.224 0.229 67 11.181 0.339 0.235 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.233 0.234 0.227 68 11.178 0.341 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.232 0.232 69 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.231 0.226 70 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.232 0.232 71 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 72 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 0.227 0.232 0.232 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 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 0.227 93 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 6. Mean atomic displacement = 0.0313 * Maximum dynamic memory allocated = 362 MB siesta: ============================== Begin CG move = 20 ============================== outcoor: Atomic coordinates (fractional): 0.47735488 0.44402766 0.38259880 2 1 O 0.48464038 0.91850064 0.37730097 2 2 O 0.98515315 0.17123605 0.37646369 2 3 O 1.01506373 0.65901403 0.38329753 2 4 O 0.65013895 0.17121065 0.37651213 2 5 O 0.61884701 0.65954027 0.38302921 2 6 O 0.81740126 0.42798554 0.37949508 2 7 O 0.81777788 0.91257751 0.37637767 2 8 O 0.15695820 0.44379947 0.38320782 2 9 O 0.15054513 0.91854597 0.37734072 2 10 O 0.31769571 0.17270587 0.37679961 2 11 O 0.31680853 0.65620525 0.39637996 2 12 O 0.65569920 0.33625224 0.36819742 3 13 Zn 0.64925991 0.83956568 0.36721031 3 14 Zn 0.97962755 0.33643608 0.36815515 3 15 Zn 0.98605930 0.83933107 0.36718984 3 16 Zn 0.31714679 0.33636661 0.36941416 3 17 Zn 0.31768101 0.84782020 0.36717261 3 18 Zn 0.48405078 0.08709946 0.36628834 3 19 Zn 0.51368089 0.57415637 0.35260816 3 20 Zn 0.15132365 0.08714820 0.36630487 3 21 Zn 0.12493731 0.57537636 0.35293297 3 22 Zn 0.81765740 0.08552321 0.36653588 3 23 Zn 0.81835168 0.59077304 0.36894958 3 24 Zn 0.65016647 0.33571267 0.32493593 2 25 O 0.64990846 0.82659008 0.32438967 2 26 O 0.98525899 0.33589180 0.32492464 2 27 O 0.98546953 0.82640642 0.32435047 2 28 O 0.31763421 0.33691365 0.32666835 2 29 O 0.31771570 0.82794998 0.32459716 2 30 O 0.48416036 0.08126053 0.32231621 2 31 O 0.48584925 0.57940417 0.31567217 2 32 O 0.15128907 0.08111136 0.32235149 2 33 O 0.15019227 0.57920416 0.31547793 2 34 O 0.81765990 0.08088424 0.32243793 2 35 O 0.81727386 0.58475316 0.32696415 2 36 O 0.81764073 0.41353084 0.30988101 3 37 Zn 0.81775641 0.91327666 0.31009418 3 38 Zn 0.15209510 0.40027967 0.30761425 3 39 Zn 0.15036313 0.91308361 0.30960797 3 40 Zn 0.48342283 0.40045937 0.30766807 3 41 Zn 0.48504551 0.91318126 0.30962630 3 42 Zn 0.65130478 0.16417333 0.30941247 3 43 Zn 0.66344991 0.67131856 0.30673756 3 44 Zn 0.31767892 0.16435752 0.30969915 3 45 Zn 0.31818363 0.67238049 0.30651482 3 46 Zn 0.98413553 0.16415781 0.30949386 3 47 Zn 0.97174462 0.67084723 0.30700755 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 0.15310681 0.58191629 0.40145443 1 133 Al 0.47820926 0.58234079 0.40065395 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 -4.1310 D Electric field for dipole correction = -0.000000 0.000000 0.001142 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118086.7432 -118086.4123 -118086.4379 0.1352 -4.2485 Dipole moment in unit cell = -0.0000 0.0000 3.1678 D Electric field for dipole correction = 0.000000 -0.000000 -0.000876 Ry/Bohr/e siesta: 2 -118094.4954 -118086.0735 -118086.0784 1.3129 -3.7352 Dipole moment in unit cell = 0.0000 -0.0000 -3.4122 D Electric field for dipole correction = -0.000000 0.000000 0.000943 Ry/Bohr/e siesta: 3 -118086.6454 -118086.4407 -118086.4988 0.0604 -4.2531 Dipole moment in unit cell = 0.0000 -0.0000 -3.0602 D Electric field for dipole correction = -0.000000 0.000000 0.000846 Ry/Bohr/e siesta: 4 -118086.6261 -118086.4509 -118086.4651 0.0297 -4.2460 Dipole moment in unit cell = 0.0000 -0.0000 -3.1241 D Electric field for dipole correction = -0.000000 0.000000 0.000864 Ry/Bohr/e siesta: 5 -118086.6291 -118086.4518 -118086.4742 0.0302 -4.2528 Dipole moment in unit cell = 0.0000 -0.0000 -2.4130 D Electric field for dipole correction = -0.000000 0.000000 0.000667 Ry/Bohr/e siesta: 6 -118086.6156 -118086.4932 -118086.5112 0.0433 -4.3251 Dipole moment in unit cell = 0.0000 -0.0000 -2.5019 D Electric field for dipole correction = -0.000000 0.000000 0.000692 Ry/Bohr/e siesta: 7 -118086.6247 -118086.5083 -118086.5382 0.0212 -4.3590 Dipole moment in unit cell = 0.0000 -0.0000 -2.4620 D Electric field for dipole correction = -0.000000 0.000000 0.000681 Ry/Bohr/e siesta: 8 -118086.6258 -118086.5226 -118086.5393 0.0213 -4.3609 Dipole moment in unit cell = 0.0000 -0.0000 -2.9572 D Electric field for dipole correction = -0.000000 0.000000 0.000817 Ry/Bohr/e siesta: 9 -118086.6189 -118086.5744 -118086.5914 0.0090 -4.2675 Dipole moment in unit cell = 0.0000 -0.0000 -2.9355 D Electric field for dipole correction = -0.000000 0.000000 0.000811 Ry/Bohr/e siesta: 10 -118086.6185 -118086.5748 -118086.5922 0.0087 -4.2702 Dipole moment in unit cell = 0.0000 -0.0000 -2.8258 D Electric field for dipole correction = -0.000000 0.000000 0.000781 Ry/Bohr/e siesta: 11 -118086.6143 -118086.5971 -118086.6147 0.0056 -4.2972 Dipole moment in unit cell = 0.0000 -0.0000 -2.8367 D Electric field for dipole correction = -0.000000 0.000000 0.000784 Ry/Bohr/e siesta: 12 -118086.6143 -118086.5974 -118086.6155 0.0059 -4.2959 Dipole moment in unit cell = 0.0000 -0.0000 -2.8515 D Electric field for dipole correction = -0.000000 0.000000 0.000788 Ry/Bohr/e siesta: 13 -118086.6140 -118086.6037 -118086.6217 0.0048 -4.2938 Dipole moment in unit cell = 0.0000 -0.0000 -2.8534 D Electric field for dipole correction = -0.000000 0.000000 0.000789 Ry/Bohr/e siesta: 14 -118086.6140 -118086.6038 -118086.6216 0.0050 -4.2937 Dipole moment in unit cell = 0.0000 -0.0000 -2.8438 D Electric field for dipole correction = -0.000000 0.000000 0.000786 Ry/Bohr/e siesta: 15 -118086.6136 -118086.6077 -118086.6254 0.0025 -4.2919 Dipole moment in unit cell = 0.0000 -0.0000 -2.8412 D Electric field for dipole correction = -0.000000 0.000000 0.000785 Ry/Bohr/e siesta: 16 -118086.6134 -118086.6079 -118086.6260 0.0018 -4.2914 Dipole moment in unit cell = 0.0000 -0.0000 -2.8243 D Electric field for dipole correction = -0.000000 0.000000 0.000781 Ry/Bohr/e siesta: 17 -118086.6132 -118086.6111 -118086.6294 0.0004 -4.2918 Dipole moment in unit cell = 0.0000 -0.0000 -2.8245 D Electric field for dipole correction = -0.000000 0.000000 0.000781 Ry/Bohr/e siesta: E_KS(eV) = -118086.6109 siesta: Atomic forces (eV/Ang): 1 0.141845 0.245898 0.002256 2 0.020758 0.003038 0.246454 3 0.012390 -0.033691 0.052383 4 0.326738 -0.253594 0.198374 5 -0.012533 -0.052721 0.055018 6 -0.328806 -0.340802 0.286460 7 0.016577 -0.007196 0.230424 8 -0.013054 0.165470 0.181656 9 -0.151489 0.269567 -0.081792 10 -0.001723 -0.031335 0.236698 11 -0.000592 -0.208786 0.169885 12 -0.219690 -0.372384 0.884976 13 0.310398 0.008402 0.000122 14 0.000466 -0.050045 0.117583 15 -0.323515 0.007670 0.023159 16 0.023882 -0.022663 0.126496 17 0.027067 0.110174 0.000330 18 -0.022706 -0.048834 0.095884 19 0.032882 0.045674 0.042674 20 0.895718 -0.305809 -0.036198 21 -0.034575 0.030460 0.048494 22 -0.611837 -0.167454 -0.328776 23 0.001822 0.023276 0.156991 24 -0.083283 -0.226517 0.315880 25 -0.042779 0.071562 -0.011432 26 0.002525 0.042343 -0.075057 27 0.037753 0.060792 -0.003678 28 0.008435 0.079002 -0.026385 29 0.007828 0.052023 -0.222846 30 -0.003127 -0.177974 0.061200 31 0.008550 -0.019348 0.027963 32 -0.007956 0.078121 -0.702372 33 -0.002085 -0.019379 0.025335 34 -0.078298 0.089790 -0.198745 35 -0.004993 0.021435 0.044588 36 -0.006059 0.101895 -0.286033 37 0.013936 0.035353 -0.036980 38 -0.008127 0.040308 -0.001922 39 0.005072 0.076600 -0.060665 40 0.055209 0.070022 -0.010578 41 -0.032260 0.061411 -0.092047 42 -0.053493 0.062631 -0.011307 43 0.020489 0.001302 -0.071067 44 -0.080275 -0.109849 0.006073 45 -0.002914 0.017268 -0.155094 46 -0.066439 0.166997 -0.056573 47 -0.015548 0.008251 -0.068807 48 0.114918 -0.083565 -0.073719 49 -0.004469 0.206141 0.773431 50 -0.004509 -0.238029 0.542365 51 0.053233 -0.098312 -0.187430 52 0.007971 -0.191389 0.422230 53 -0.051264 -0.092089 -0.156777 54 -0.002550 -0.202795 0.424740 55 -0.020652 0.177430 0.614081 56 0.183325 -0.026282 0.113816 57 0.015088 0.173192 0.550617 58 -0.199627 -0.039387 0.091147 59 -0.001088 0.236752 0.736921 60 0.012979 0.052800 -0.332151 61 -0.012236 0.076168 0.105487 62 0.006095 -0.106299 -0.350985 63 0.026010 0.077659 0.085987 64 -0.044791 -0.022087 -0.054254 65 -0.005226 0.070830 0.091403 66 0.047760 -0.018477 -0.029692 67 -0.004015 -0.233492 -0.393429 68 -0.004218 0.152913 -0.267437 69 -0.033804 -0.245583 -0.250394 70 -0.005003 0.218388 -0.246017 71 0.041863 -0.245453 -0.258381 72 0.011477 0.239274 -0.261138 73 0.001152 -0.008552 -0.031078 74 -0.003018 0.011255 0.099987 75 -0.001879 -0.007117 -0.018103 76 0.014722 0.008026 0.135681 77 0.005158 -0.007066 -0.022933 78 -0.006618 0.005529 0.123430 79 0.001153 0.058205 0.067395 80 0.001067 -0.040012 0.058785 81 -0.002552 0.057498 0.069238 82 0.003846 -0.048727 0.072136 83 0.004027 0.057907 0.075407 84 -0.003377 -0.052868 0.082604 85 -0.001051 0.003360 0.087694 86 -0.004947 0.073486 0.013156 87 -0.002364 0.010294 0.090061 88 -0.004878 0.081206 0.027095 89 0.001285 0.001651 0.094864 90 0.006865 0.072304 0.015322 91 0.000114 -0.053192 -0.154368 92 0.003573 0.008622 -0.128561 93 0.000810 -0.047210 -0.157061 94 0.002237 0.011606 -0.126516 95 -0.001854 -0.056869 -0.163312 96 -0.006335 0.014032 -0.126145 97 0.000337 0.030510 0.157725 98 0.001339 0.011098 0.186499 99 0.000192 0.031341 0.158788 100 0.001185 0.013670 0.184542 101 0.000024 0.030173 0.158692 102 -0.000863 0.013217 0.185567 103 0.002009 -0.010416 0.034806 104 0.001904 -0.029158 0.021870 105 -0.001381 -0.009299 0.035386 106 0.000021 -0.028248 0.018432 107 -0.000284 -0.008385 0.036238 108 -0.000739 -0.027454 0.021695 109 -0.000409 -0.167439 -0.166130 110 0.000789 -0.168146 -0.185337 111 0.000270 -0.166558 -0.166392 112 -0.001020 -0.167563 -0.184651 113 -0.000932 -0.165445 -0.166827 114 -0.000688 -0.168962 -0.183598 115 -0.000934 0.057187 -0.207009 116 -0.000768 0.080652 -0.205873 117 0.000260 0.056816 -0.205869 118 -0.000958 0.078985 -0.207080 119 0.000362 0.053963 -0.207487 120 -0.000126 0.081165 -0.205157 121 -0.000055 0.070516 -0.343292 122 -0.000398 0.062370 -0.336759 123 0.000002 0.070973 -0.337807 124 0.000232 0.063542 -0.333512 125 -0.000017 0.069881 -0.351231 126 0.000398 0.061058 -0.348124 127 0.000001 -0.029215 -0.205203 128 -0.000073 -0.030976 -0.207119 129 0.000038 -0.030174 -0.210149 130 -0.000048 -0.031403 -0.209315 131 -0.000024 -0.028100 -0.196905 132 0.000058 -0.029363 -0.195513 133 0.147045 0.508412 0.091137 134 0.115624 0.508369 0.174770 ---------------------------------------- Tot 0.158963 0.247624 -1.125989 ---------------------------------------- Max 0.895718 Res 0.168980 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.895718 constrained Stress-tensor-Voigt (kbar): -18.41 -16.71 -12.90 0.05 -0.52 -0.07 (Free)E + p*V (eV/cell) -118033.6706 Target enthalpy (eV/cell) -118086.6295 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 2.089 0.678 0.028 0.216 0.227 0.213 0.091 0.083 0.105 0.110 0.071 0.079 0.088 0.100 134 2.070 0.657 0.029 0.216 0.220 0.210 0.093 0.085 0.107 0.112 0.072 0.076 0.091 0.103 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.734 1.827 -0.023 1.722 1.667 1.771 -0.099 -0.075 -0.085 0.005 0.008 0.004 0.004 0.009 2 6.795 1.848 -0.032 1.660 1.935 1.659 -0.084 -0.149 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.778 1.846 -0.030 1.644 1.938 1.656 -0.073 -0.147 -0.082 0.006 0.006 0.004 0.006 0.007 4 6.714 1.832 -0.023 1.775 1.650 1.700 -0.091 -0.069 -0.088 0.008 0.006 0.004 0.006 0.005 5 6.779 1.846 -0.030 1.644 1.938 1.655 -0.073 -0.147 -0.082 0.006 0.006 0.004 0.006 0.007 6 6.711 1.832 -0.023 1.770 1.650 1.698 -0.090 -0.068 -0.087 0.008 0.006 0.004 0.006 0.006 7 6.789 1.848 -0.032 1.654 1.939 1.665 -0.074 -0.155 -0.084 0.006 0.006 0.004 0.006 0.006 8 6.786 1.844 -0.031 1.654 1.940 1.650 -0.085 -0.147 -0.068 0.007 0.006 0.004 0.006 0.006 9 6.729 1.826 -0.022 1.721 1.662 1.770 -0.098 -0.075 -0.085 0.005 0.008 0.004 0.004 0.009 10 6.793 1.848 -0.032 1.658 1.934 1.659 -0.084 -0.149 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.782 1.845 -0.031 1.630 1.939 1.671 -0.069 -0.147 -0.085 0.006 0.006 0.004 0.006 0.007 12 6.672 1.775 0.007 1.771 1.653 1.640 -0.081 -0.051 -0.061 0.007 0.005 0.002 0.002 0.004 25 6.796 1.860 -0.041 1.773 1.743 1.733 -0.106 -0.104 -0.094 0.007 0.008 0.006 0.007 0.006 26 6.805 1.859 -0.043 1.743 1.754 1.766 -0.098 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.796 1.860 -0.041 1.774 1.743 1.733 -0.106 -0.104 -0.094 0.007 0.008 0.006 0.007 0.006 28 6.806 1.859 -0.043 1.742 1.755 1.767 -0.097 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.789 1.859 -0.040 1.790 1.718 1.732 -0.109 -0.100 -0.093 0.006 0.007 0.006 0.007 0.005 30 6.800 1.862 -0.044 1.737 1.741 1.776 -0.096 -0.104 -0.106 0.006 0.007 0.006 0.008 0.007 31 6.811 1.859 -0.043 1.739 1.788 1.745 -0.099 -0.113 -0.098 0.006 0.008 0.005 0.008 0.006 32 6.819 1.877 -0.052 1.808 1.668 1.783 -0.116 -0.077 -0.111 0.007 0.009 0.008 0.008 0.007 33 6.811 1.859 -0.043 1.739 1.788 1.745 -0.099 -0.113 -0.099 0.006 0.008 0.005 0.008 0.006 34 6.812 1.878 -0.051 1.806 1.663 1.781 -0.115 -0.078 -0.110 0.007 0.009 0.007 0.008 0.007 35 6.813 1.859 -0.043 1.739 1.789 1.746 -0.099 -0.113 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.777 1.860 -0.039 1.779 1.687 1.759 -0.103 -0.094 -0.104 0.006 0.008 0.006 0.006 0.006 49 6.816 1.854 -0.041 1.765 1.746 1.769 -0.103 -0.102 -0.105 0.007 0.007 0.006 0.008 0.007 50 6.817 1.855 -0.041 1.767 1.756 1.759 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 51 6.836 1.856 -0.045 1.780 1.755 1.774 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.821 1.854 -0.042 1.770 1.756 1.762 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.836 1.856 -0.045 1.780 1.755 1.774 -0.108 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.821 1.854 -0.042 1.770 1.756 1.762 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.814 1.855 -0.041 1.753 1.762 1.762 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.833 1.857 -0.045 1.778 1.753 1.774 -0.108 -0.104 -0.108 0.007 0.008 0.006 0.008 0.007 57 6.814 1.855 -0.041 1.754 1.761 1.763 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.832 1.856 -0.045 1.778 1.753 1.773 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.811 1.855 -0.041 1.751 1.758 1.764 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.844 1.855 -0.045 1.778 1.767 1.780 -0.110 -0.107 -0.110 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.770 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.762 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 -0.042 1.768 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.207 0.393 0.218 1.972 1.977 1.974 1.983 1.967 0.007 0.007 0.008 0.004 0.006 0.244 0.239 0.206 14 11.188 0.361 0.234 1.966 1.982 1.973 1.977 1.968 0.007 0.004 0.008 0.007 0.007 0.202 0.239 0.252 15 11.208 0.395 0.217 1.972 1.977 1.974 1.983 1.967 0.007 0.007 0.008 0.005 0.006 0.244 0.239 0.207 16 11.190 0.362 0.234 1.966 1.982 1.974 1.977 1.968 0.006 0.004 0.008 0.007 0.007 0.202 0.240 0.253 17 11.181 0.388 0.217 1.976 1.977 1.973 1.984 1.965 0.008 0.008 0.008 0.004 0.006 0.239 0.237 0.193 18 11.223 0.407 0.235 1.966 1.982 1.974 1.975 1.962 0.007 0.004 0.009 0.009 0.006 0.191 0.242 0.255 19 11.171 0.345 0.230 1.961 1.978 1.974 1.978 1.968 0.008 0.006 0.008 0.006 0.008 0.231 0.236 0.232 20 11.219 0.380 0.334 1.979 1.976 1.940 1.967 1.982 0.005 0.010 0.006 0.009 0.005 0.220 0.202 0.203 21 11.171 0.344 0.230 1.961 1.978 1.974 1.978 1.968 0.008 0.006 0.008 0.006 0.008 0.231 0.236 0.233 22 11.228 0.401 0.321 1.979 1.976 1.941 1.969 1.982 0.005 0.010 0.007 0.009 0.005 0.218 0.204 0.200 23 11.172 0.357 0.222 1.962 1.980 1.974 1.978 1.968 0.008 0.006 0.008 0.006 0.009 0.230 0.232 0.230 24 11.225 0.424 0.202 1.979 1.981 1.973 1.978 1.971 0.006 0.006 0.008 0.006 0.006 0.226 0.240 0.218 37 11.219 0.421 0.194 1.976 1.980 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.006 0.222 0.228 0.239 38 11.202 0.383 0.213 1.977 1.979 1.976 1.980 1.974 0.006 0.005 0.007 0.005 0.005 0.239 0.227 0.226 39 11.182 0.320 0.258 1.979 1.979 1.971 1.977 1.974 0.004 0.004 0.006 0.006 0.006 0.222 0.238 0.240 40 11.195 0.380 0.213 1.977 1.979 1.975 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.227 0.225 41 11.183 0.319 0.258 1.979 1.979 1.971 1.977 1.974 0.004 0.004 0.006 0.006 0.006 0.221 0.238 0.240 42 11.196 0.380 0.214 1.977 1.979 1.975 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.227 0.225 43 11.203 0.391 0.208 1.974 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.225 0.238 44 11.198 0.321 0.261 1.978 1.978 1.971 1.978 1.977 0.005 0.006 0.006 0.005 0.004 0.237 0.243 0.229 45 11.216 0.398 0.208 1.974 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.225 0.226 0.243 46 11.151 0.294 0.262 1.975 1.978 1.970 1.981 1.976 0.006 0.005 0.006 0.004 0.005 0.229 0.237 0.222 47 11.202 0.389 0.209 1.974 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.225 0.238 48 11.198 0.321 0.260 1.978 1.978 1.971 1.978 1.977 0.005 0.005 0.006 0.004 0.004 0.237 0.243 0.230 61 11.169 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.233 62 11.180 0.325 0.243 1.976 1.981 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.238 0.231 63 11.169 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 64 11.148 0.308 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.223 0.229 65 11.170 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 66 11.148 0.308 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.223 0.229 67 11.181 0.339 0.234 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.233 0.234 0.227 68 11.179 0.342 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.229 0.232 0.232 69 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 70 11.178 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.232 0.232 71 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 72 11.178 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.232 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 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 0.227 93 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 21 ============================== outcoor: Atomic coordinates (fractional): 0.47766253 0.44498099 0.38220268 2 1 O 0.48402098 0.91947950 0.37769436 2 2 O 0.98475471 0.17120223 0.37655893 2 3 O 1.01295273 0.65844151 0.38292746 2 4 O 0.65049261 0.17102952 0.37661964 2 5 O 0.62166218 0.65951953 0.38266746 2 6 O 0.81739209 0.42865906 0.38004970 2 7 O 0.81798461 0.91265900 0.37682829 2 8 O 0.15674968 0.44476508 0.38297010 2 9 O 0.15088802 0.91951740 0.37773014 2 10 O 0.31773835 0.17160655 0.37703578 2 11 O 0.31588285 0.65637302 0.39845074 2 12 O 0.65766745 0.33526461 0.36817619 3 13 Zn 0.64880697 0.84003391 0.36752412 3 14 Zn 0.97762857 0.33554038 0.36817224 3 15 Zn 0.98639996 0.83977665 0.36751572 3 16 Zn 0.31685426 0.33520267 0.36971992 3 17 Zn 0.31774765 0.84799465 0.36755753 3 18 Zn 0.48476348 0.08670314 0.36642322 3 19 Zn 0.52077763 0.57227650 0.35229952 3 20 Zn 0.15057479 0.08688015 0.36643440 3 21 Zn 0.11756212 0.57408563 0.35240890 3 22 Zn 0.81765031 0.08463679 0.36678881 3 23 Zn 0.81848730 0.59165722 0.36947171 3 24 Zn 0.65022573 0.33636206 0.32511107 2 25 O 0.64988749 0.82745524 0.32475479 2 26 O 0.98506295 0.33650505 0.32513341 2 27 O 0.98554021 0.82715496 0.32471552 2 28 O 0.31772449 0.33748011 0.32713022 2 29 O 0.31764193 0.82810766 0.32468461 2 30 O 0.48449202 0.08169688 0.32244443 2 31 O 0.48638780 0.57955513 0.31533521 2 32 O 0.15093897 0.08151463 0.32247237 2 33 O 0.14949684 0.57898088 0.31490856 2 34 O 0.81769305 0.08086141 0.32259289 2 35 O 0.81701858 0.58517674 0.32762511 2 36 O 0.81754476 0.41450401 0.30992436 3 37 Zn 0.81768583 0.91318612 0.31023576 3 38 Zn 0.15212722 0.40061107 0.30763450 3 39 Zn 0.15046868 0.91297228 0.30960931 3 40 Zn 0.48355010 0.40107274 0.30773321 3 41 Zn 0.48503533 0.91307863 0.30963856 3 42 Zn 0.65143297 0.16440961 0.30950746 3 43 Zn 0.66319472 0.67192155 0.30691561 3 44 Zn 0.31767963 0.16471349 0.30988384 3 45 Zn 0.31850692 0.67199425 0.30690200 3 46 Zn 0.98399787 0.16430502 0.30956416 3 47 Zn 0.97134451 0.67199636 0.30711859 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 0.15165147 0.58268683 0.40103163 1 133 Al 0.47983954 0.58276294 0.40022835 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 -3.8159 D Electric field for dipole correction = -0.000000 0.000000 0.001055 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118086.8993 -118086.6097 -118086.6283 0.1042 -4.2374 Dipole moment in unit cell = -0.0000 0.0000 1.4194 D Electric field for dipole correction = 0.000000 -0.000000 -0.000392 Ry/Bohr/e siesta: 2 -118091.5895 -118086.5095 -118086.5162 1.2743 -3.8923 Dipole moment in unit cell = 0.0000 -0.0000 -3.4067 D Electric field for dipole correction = -0.000000 0.000000 0.000942 Ry/Bohr/e siesta: 3 -118086.8460 -118086.6311 -118086.6799 0.0628 -4.2410 Dipole moment in unit cell = 0.0000 -0.0000 -3.0078 D Electric field for dipole correction = -0.000000 0.000000 0.000831 Ry/Bohr/e siesta: 4 -118086.8274 -118086.6487 -118086.6620 0.0384 -4.2269 Dipole moment in unit cell = 0.0000 -0.0000 -2.8625 D Electric field for dipole correction = -0.000000 0.000000 0.000791 Ry/Bohr/e siesta: 5 -118086.8225 -118086.6600 -118086.6747 0.0359 -4.2338 Dipole moment in unit cell = 0.0000 -0.0000 -2.4060 D Electric field for dipole correction = -0.000000 0.000000 0.000665 Ry/Bohr/e siesta: 6 -118086.8248 -118086.7229 -118086.7390 0.0181 -4.3187 Dipole moment in unit cell = 0.0000 -0.0000 -2.3730 D Electric field for dipole correction = -0.000000 0.000000 0.000656 Ry/Bohr/e siesta: 7 -118086.8259 -118086.7292 -118086.7442 0.0165 -4.3170 Dipole moment in unit cell = 0.0000 -0.0000 -2.9850 D Electric field for dipole correction = -0.000000 0.000000 0.000825 Ry/Bohr/e siesta: 8 -118086.8178 -118086.7755 -118086.7907 0.0073 -4.2362 Dipole moment in unit cell = 0.0000 -0.0000 -2.9198 D Electric field for dipole correction = -0.000000 0.000000 0.000807 Ry/Bohr/e siesta: 9 -118086.8176 -118086.7800 -118086.7941 0.0077 -4.2321 Dipole moment in unit cell = 0.0000 -0.0000 -2.7871 D Electric field for dipole correction = -0.000000 0.000000 0.000770 Ry/Bohr/e siesta: 10 -118086.8138 -118086.7959 -118086.8102 0.0067 -4.2496 Dipole moment in unit cell = 0.0000 -0.0000 -2.8014 D Electric field for dipole correction = -0.000000 0.000000 0.000774 Ry/Bohr/e siesta: 11 -118086.8141 -118086.8004 -118086.8155 0.0030 -4.2614 Dipole moment in unit cell = 0.0000 -0.0000 -2.8040 D Electric field for dipole correction = -0.000000 0.000000 0.000775 Ry/Bohr/e siesta: 12 -118086.8140 -118086.8014 -118086.8158 0.0036 -4.2647 Dipole moment in unit cell = 0.0000 -0.0000 -2.8334 D Electric field for dipole correction = -0.000000 0.000000 0.000783 Ry/Bohr/e siesta: 13 -118086.8135 -118086.8060 -118086.8204 0.0013 -4.2568 Dipole moment in unit cell = 0.0000 -0.0000 -2.8342 D Electric field for dipole correction = -0.000000 0.000000 0.000783 Ry/Bohr/e siesta: 14 -118086.8136 -118086.8066 -118086.8210 0.0011 -4.2566 Dipole moment in unit cell = 0.0000 -0.0000 -2.8245 D Electric field for dipole correction = -0.000000 0.000000 0.000781 Ry/Bohr/e siesta: 15 -118086.8136 -118086.8097 -118086.8241 0.0006 -4.2566 Dipole moment in unit cell = 0.0000 -0.0000 -2.8250 D Electric field for dipole correction = -0.000000 0.000000 0.000781 Ry/Bohr/e siesta: 16 -118086.8136 -118086.8099 -118086.8243 0.0006 -4.2570 Dipole moment in unit cell = 0.0000 -0.0000 -2.8169 D Electric field for dipole correction = -0.000000 0.000000 0.000779 Ry/Bohr/e siesta: 17 -118086.8135 -118086.8116 -118086.8260 0.0002 -4.2574 Dipole moment in unit cell = 0.0000 -0.0000 -2.8166 D Electric field for dipole correction = -0.000000 0.000000 0.000779 Ry/Bohr/e siesta: E_KS(eV) = -118086.8117 siesta: Atomic forces (eV/Ang): 1 0.150308 0.218863 0.093640 2 0.135104 -0.215505 0.276568 3 0.010096 -0.089639 0.078027 4 0.437462 -0.110553 0.315548 5 -0.008951 -0.085151 0.077026 6 -0.555323 -0.297015 0.471462 7 0.000191 -0.047591 0.193473 8 -0.076069 0.059914 0.176326 9 -0.161389 0.272622 -0.128594 10 -0.050080 -0.247952 0.247442 11 -0.005862 -0.158808 0.179147 12 0.068487 -0.494685 0.804052 13 0.445547 0.087680 0.043282 14 0.040560 0.049278 0.080279 15 -0.438311 0.123304 0.058741 16 0.021291 0.040427 0.072367 17 0.048486 0.177978 -0.068932 18 -0.079927 -0.006524 -0.036554 19 -0.085547 0.218278 0.063670 20 0.693742 -0.570630 -0.414212 21 0.092184 0.173475 0.070315 22 -0.375994 -0.439147 -0.496336 23 0.008897 0.040145 0.238402 24 -0.120836 -0.236221 0.316774 25 -0.016381 0.091890 -0.051315 26 -0.006325 -0.057625 -0.142393 27 0.028736 0.088587 -0.065684 28 0.013806 0.018437 -0.082162 29 0.001527 0.059681 -0.385622 30 0.006775 -0.178437 0.145251 31 -0.029574 -0.078106 -0.011741 32 0.028961 0.088237 -0.364808 33 0.039510 -0.074752 -0.012636 34 -0.104864 0.169343 0.118756 35 -0.012536 0.033468 0.021225 36 0.012887 0.129219 -0.454790 37 0.036277 -0.037157 -0.054943 38 0.000198 0.097309 0.005022 39 0.066322 -0.041919 -0.040659 40 0.052136 0.154065 0.000866 41 -0.135666 -0.058196 -0.110592 42 -0.065886 0.144755 -0.005196 43 0.029274 -0.008124 -0.109606 44 0.017239 -0.090685 -0.102160 45 -0.003026 0.018809 -0.164423 46 -0.141573 0.237763 -0.242763 47 -0.020805 0.015333 -0.093380 48 0.074398 -0.232891 -0.182130 49 -0.005800 0.217527 0.820058 50 -0.003295 -0.248411 0.598810 51 0.050450 -0.131169 -0.186217 52 -0.000601 -0.190950 0.445455 53 -0.047743 -0.114573 -0.124165 54 0.004846 -0.202390 0.451416 55 -0.014309 0.184034 0.642470 56 0.215583 -0.012243 0.217047 57 0.009190 0.179268 0.575377 58 -0.239173 -0.020720 0.165695 59 -0.001486 0.236772 0.773912 60 0.018350 0.063446 -0.173912 61 -0.013259 0.078887 0.109795 62 0.005053 -0.094278 -0.357345 63 0.020364 0.086934 0.093757 64 -0.068659 -0.008564 -0.038013 65 0.001406 0.080218 0.098221 66 0.072069 -0.006482 -0.002083 67 -0.004393 -0.239294 -0.389797 68 -0.003663 0.120500 -0.258139 69 -0.021552 -0.250725 -0.251751 70 -0.007034 0.218369 -0.256932 71 0.030312 -0.252514 -0.260181 72 0.013337 0.236983 -0.268134 73 0.001323 -0.009185 -0.029631 74 -0.002833 0.009656 0.103278 75 -0.000449 -0.008036 -0.017831 76 0.019421 0.006180 0.131595 77 0.003584 -0.007968 -0.022353 78 -0.011724 0.004169 0.120719 79 0.001481 0.058544 0.064707 80 0.000867 -0.035815 0.055589 81 -0.005382 0.058010 0.071999 82 0.003445 -0.047973 0.073935 83 0.006602 0.058465 0.078349 84 -0.002718 -0.052152 0.084278 85 -0.000263 0.002809 0.087303 86 -0.002767 0.073067 0.012505 87 -0.002296 0.011304 0.091713 88 -0.004541 0.081201 0.033128 89 0.000428 0.001054 0.094696 90 0.004357 0.071775 0.015088 91 0.001965 -0.051988 -0.153905 92 0.005388 0.008137 -0.129162 93 0.000781 -0.047307 -0.159419 94 0.002172 0.011382 -0.127397 95 -0.003674 -0.055307 -0.162940 96 -0.008099 0.013571 -0.126616 97 0.000314 0.030361 0.157577 98 0.001276 0.011035 0.185870 99 -0.000065 0.031476 0.159344 100 0.000667 0.013846 0.184744 101 0.000282 0.030336 0.159237 102 -0.000269 0.013407 0.185684 103 0.002047 -0.010511 0.035348 104 0.001927 -0.029045 0.022298 105 -0.001007 -0.009582 0.034996 106 0.000396 -0.028138 0.018156 107 -0.000662 -0.008626 0.035995 108 -0.001109 -0.027336 0.021439 109 -0.000720 -0.167618 -0.166174 110 0.000499 -0.168192 -0.185039 111 0.000594 -0.166738 -0.166446 112 -0.000688 -0.167566 -0.184422 113 -0.000948 -0.165464 -0.167003 114 -0.000737 -0.168740 -0.183803 115 -0.000631 0.057338 -0.207193 116 -0.000502 0.080634 -0.205994 117 -0.000092 0.056983 -0.206042 118 -0.001243 0.078938 -0.207181 119 0.000410 0.054070 -0.207247 120 -0.000112 0.081047 -0.204846 121 0.000020 0.070458 -0.343262 122 -0.000309 0.062386 -0.336789 123 0.000007 0.070964 -0.337662 124 0.000231 0.063557 -0.333482 125 -0.000129 0.069846 -0.351194 126 0.000309 0.061057 -0.348142 127 0.000008 -0.029242 -0.205242 128 -0.000066 -0.030991 -0.207156 129 0.000038 -0.030179 -0.210176 130 -0.000045 -0.031393 -0.209358 131 -0.000031 -0.028121 -0.196942 132 0.000048 -0.029377 -0.195551 133 0.351582 0.469554 0.101239 134 -0.243508 0.666311 0.260745 ---------------------------------------- Tot 0.190316 -0.187485 -1.062678 ---------------------------------------- Max 0.820058 Res 0.181904 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.804052 constrained Stress-tensor-Voigt (kbar): -18.18 -16.86 -12.50 0.03 -0.48 -0.09 (Free)E + p*V (eV/cell) -118034.3908 Target enthalpy (eV/cell) -118086.8261 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 2.063 0.651 0.029 0.215 0.220 0.209 0.092 0.083 0.108 0.113 0.072 0.078 0.090 0.102 134 2.060 0.648 0.029 0.214 0.215 0.207 0.093 0.086 0.111 0.114 0.072 0.076 0.091 0.104 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.737 1.830 -0.024 1.720 1.668 1.772 -0.099 -0.074 -0.086 0.005 0.008 0.004 0.004 0.009 2 6.796 1.848 -0.033 1.658 1.933 1.663 -0.084 -0.149 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.782 1.845 -0.031 1.641 1.939 1.663 -0.072 -0.148 -0.083 0.006 0.006 0.004 0.006 0.007 4 6.725 1.834 -0.026 1.781 1.658 1.703 -0.094 -0.071 -0.089 0.008 0.006 0.004 0.006 0.006 5 6.783 1.845 -0.031 1.641 1.939 1.663 -0.072 -0.148 -0.083 0.006 0.006 0.004 0.006 0.007 6 6.718 1.835 -0.025 1.773 1.658 1.696 -0.092 -0.069 -0.087 0.008 0.006 0.004 0.006 0.006 7 6.787 1.849 -0.032 1.654 1.935 1.667 -0.074 -0.154 -0.085 0.006 0.006 0.004 0.006 0.006 8 6.787 1.844 -0.031 1.656 1.939 1.652 -0.085 -0.148 -0.069 0.007 0.006 0.004 0.006 0.006 9 6.729 1.826 -0.022 1.719 1.663 1.770 -0.098 -0.074 -0.084 0.005 0.008 0.004 0.004 0.009 10 6.794 1.849 -0.033 1.656 1.933 1.663 -0.084 -0.148 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.782 1.846 -0.031 1.626 1.939 1.676 -0.069 -0.147 -0.085 0.006 0.006 0.004 0.006 0.007 12 6.669 1.767 0.011 1.765 1.664 1.630 -0.078 -0.048 -0.060 0.007 0.004 0.002 0.001 0.004 25 6.796 1.861 -0.042 1.773 1.742 1.735 -0.107 -0.104 -0.095 0.007 0.008 0.006 0.007 0.006 26 6.804 1.860 -0.043 1.743 1.752 1.766 -0.097 -0.106 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.794 1.860 -0.041 1.773 1.740 1.734 -0.107 -0.103 -0.095 0.007 0.008 0.006 0.007 0.006 28 6.804 1.860 -0.043 1.741 1.753 1.767 -0.097 -0.106 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.786 1.859 -0.040 1.790 1.715 1.731 -0.108 -0.099 -0.093 0.006 0.007 0.006 0.007 0.005 30 6.798 1.862 -0.043 1.734 1.741 1.775 -0.095 -0.104 -0.105 0.006 0.007 0.006 0.008 0.006 31 6.810 1.859 -0.043 1.738 1.787 1.745 -0.099 -0.112 -0.098 0.006 0.008 0.005 0.008 0.006 32 6.819 1.878 -0.053 1.808 1.673 1.780 -0.116 -0.079 -0.111 0.007 0.009 0.007 0.008 0.008 33 6.810 1.859 -0.043 1.738 1.787 1.745 -0.099 -0.112 -0.098 0.006 0.008 0.005 0.008 0.006 34 6.809 1.880 -0.052 1.804 1.664 1.777 -0.114 -0.079 -0.110 0.007 0.009 0.007 0.008 0.007 35 6.812 1.859 -0.043 1.737 1.789 1.747 -0.098 -0.113 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.774 1.861 -0.039 1.779 1.686 1.756 -0.103 -0.094 -0.105 0.006 0.007 0.006 0.006 0.006 49 6.815 1.854 -0.041 1.765 1.744 1.770 -0.103 -0.102 -0.105 0.007 0.007 0.006 0.008 0.007 50 6.816 1.855 -0.041 1.766 1.755 1.759 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 51 6.835 1.856 -0.045 1.780 1.754 1.774 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.821 1.854 -0.042 1.770 1.755 1.762 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.835 1.856 -0.045 1.780 1.754 1.774 -0.108 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.821 1.854 -0.042 1.770 1.755 1.762 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.813 1.855 -0.041 1.753 1.762 1.762 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.831 1.857 -0.045 1.778 1.751 1.774 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.814 1.855 -0.041 1.753 1.761 1.763 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.830 1.857 -0.045 1.777 1.751 1.773 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.809 1.855 -0.041 1.750 1.758 1.763 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.007 0.007 60 6.841 1.855 -0.044 1.775 1.767 1.778 -0.109 -0.108 -0.109 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.770 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.762 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 -0.042 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 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.210 0.392 0.222 1.972 1.977 1.974 1.983 1.966 0.007 0.007 0.008 0.004 0.006 0.246 0.239 0.205 14 11.189 0.361 0.234 1.967 1.982 1.973 1.978 1.968 0.006 0.004 0.008 0.007 0.007 0.201 0.239 0.253 15 11.211 0.393 0.221 1.973 1.977 1.974 1.983 1.966 0.007 0.007 0.008 0.004 0.006 0.246 0.240 0.206 16 11.190 0.361 0.234 1.967 1.982 1.974 1.978 1.968 0.006 0.004 0.008 0.007 0.007 0.201 0.239 0.254 17 11.180 0.390 0.216 1.976 1.977 1.973 1.985 1.965 0.008 0.008 0.008 0.004 0.006 0.238 0.236 0.192 18 11.228 0.413 0.234 1.966 1.982 1.974 1.975 1.962 0.007 0.004 0.009 0.009 0.006 0.189 0.242 0.256 19 11.169 0.341 0.232 1.963 1.978 1.974 1.978 1.968 0.008 0.006 0.008 0.006 0.008 0.231 0.237 0.233 20 11.218 0.364 0.344 1.978 1.975 1.943 1.966 1.982 0.006 0.010 0.006 0.008 0.005 0.222 0.204 0.204 21 11.170 0.342 0.231 1.963 1.978 1.974 1.979 1.968 0.008 0.006 0.008 0.006 0.008 0.231 0.237 0.233 22 11.229 0.390 0.328 1.979 1.976 1.944 1.967 1.983 0.005 0.010 0.007 0.009 0.005 0.219 0.206 0.201 23 11.173 0.356 0.223 1.963 1.980 1.974 1.979 1.969 0.008 0.006 0.008 0.006 0.008 0.231 0.233 0.230 24 11.216 0.405 0.211 1.979 1.981 1.973 1.977 1.971 0.006 0.006 0.008 0.006 0.006 0.228 0.241 0.218 37 11.225 0.430 0.190 1.976 1.980 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.006 0.221 0.229 0.239 38 11.205 0.385 0.212 1.978 1.979 1.976 1.980 1.974 0.006 0.005 0.007 0.005 0.005 0.240 0.228 0.225 39 11.184 0.320 0.258 1.979 1.979 1.971 1.977 1.974 0.004 0.004 0.006 0.006 0.006 0.222 0.238 0.240 40 11.197 0.384 0.211 1.977 1.979 1.975 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.227 0.224 41 11.185 0.320 0.258 1.979 1.979 1.971 1.977 1.975 0.004 0.004 0.006 0.006 0.006 0.221 0.239 0.240 42 11.198 0.384 0.212 1.977 1.979 1.975 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.227 0.224 43 11.204 0.394 0.207 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.225 0.224 0.238 44 11.205 0.324 0.262 1.978 1.978 1.971 1.978 1.977 0.005 0.006 0.006 0.005 0.004 0.238 0.244 0.230 45 11.220 0.406 0.204 1.974 1.980 1.977 1.979 1.977 0.005 0.005 0.007 0.006 0.006 0.225 0.226 0.243 46 11.154 0.302 0.258 1.974 1.979 1.970 1.981 1.975 0.006 0.005 0.006 0.004 0.006 0.229 0.238 0.221 47 11.203 0.392 0.207 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.225 0.225 0.238 48 11.205 0.323 0.262 1.978 1.977 1.971 1.978 1.977 0.005 0.006 0.006 0.005 0.004 0.237 0.245 0.230 61 11.169 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.233 62 11.181 0.326 0.243 1.976 1.981 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.238 0.231 63 11.169 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 64 11.148 0.309 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.223 0.229 65 11.170 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 66 11.147 0.309 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.222 0.229 67 11.182 0.340 0.234 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.233 0.235 0.227 68 11.179 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.229 0.232 0.231 69 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 70 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 71 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 72 11.178 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.232 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 367 MB siesta: ============================== Begin CG move = 22 ============================== outcoor: Atomic coordinates (fractional): 0.47797017 0.44593431 0.38180657 2 1 O 0.48340159 0.92045836 0.37808774 2 2 O 0.98435626 0.17116842 0.37665417 2 3 O 1.01084172 0.65786899 0.38255740 2 4 O 0.65084626 0.17084839 0.37672715 2 5 O 0.62447735 0.65949879 0.38230570 2 6 O 0.81738291 0.42933257 0.38060431 2 7 O 0.81819134 0.91274049 0.37727891 2 8 O 0.15654116 0.44573070 0.38273238 2 9 O 0.15123090 0.92048883 0.37811956 2 10 O 0.31778098 0.17050723 0.37727194 2 11 O 0.31495717 0.65654079 0.40052151 2 12 O 0.65963571 0.33427699 0.36815497 3 13 Zn 0.64835402 0.84050213 0.36783794 3 14 Zn 0.97562960 0.33464468 0.36818932 3 15 Zn 0.98674063 0.84022223 0.36784159 3 16 Zn 0.31656173 0.33403873 0.37002568 3 17 Zn 0.31781430 0.84816910 0.36794244 3 18 Zn 0.48547617 0.08630682 0.36655809 3 19 Zn 0.52787437 0.57039664 0.35199089 3 20 Zn 0.14982593 0.08661210 0.36656393 3 21 Zn 0.11018694 0.57279491 0.35188484 3 22 Zn 0.81764322 0.08375038 0.36704174 3 23 Zn 0.81862292 0.59254140 0.36999383 3 24 Zn 0.65028500 0.33701144 0.32528620 2 25 O 0.64986651 0.82832041 0.32511991 2 26 O 0.98486692 0.33711829 0.32534218 2 27 O 0.98561089 0.82790350 0.32508057 2 28 O 0.31781477 0.33804657 0.32759209 2 29 O 0.31756817 0.82826535 0.32477205 2 30 O 0.48482368 0.08213323 0.32257264 2 31 O 0.48692635 0.57970609 0.31499824 2 32 O 0.15058887 0.08191789 0.32259325 2 33 O 0.14880141 0.57875761 0.31433919 2 34 O 0.81772620 0.08083858 0.32274786 2 35 O 0.81676331 0.58560032 0.32828607 2 36 O 0.81744879 0.41547718 0.30996771 3 37 Zn 0.81761526 0.91309558 0.31037734 3 38 Zn 0.15215934 0.40094248 0.30765475 3 39 Zn 0.15057423 0.91286095 0.30961065 3 40 Zn 0.48367737 0.40168611 0.30779835 3 41 Zn 0.48502515 0.91297599 0.30965081 3 42 Zn 0.65156115 0.16464588 0.30960245 3 43 Zn 0.66293953 0.67252453 0.30709365 3 44 Zn 0.31768033 0.16506946 0.31006853 3 45 Zn 0.31883020 0.67160802 0.30728918 3 46 Zn 0.98386021 0.16445224 0.30963446 3 47 Zn 0.97094439 0.67314548 0.30722962 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 0.15019612 0.58345737 0.40060883 1 133 Al 0.48146983 0.58318509 0.39980275 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 -3.5342 D Electric field for dipole correction = -0.000000 0.000000 0.000977 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118086.9838 -118086.7156 -118086.7301 0.0760 -4.2474 Dipole moment in unit cell = 0.0000 -0.0000 -0.4443 D Electric field for dipole correction = -0.000000 0.000000 0.000123 Ry/Bohr/e siesta: 2 -118089.0618 -118086.7667 -118086.7747 1.3220 -3.9871 Dipole moment in unit cell = 0.0000 -0.0000 -3.3472 D Electric field for dipole correction = -0.000000 0.000000 0.000925 Ry/Bohr/e siesta: 3 -118086.9572 -118086.7321 -118086.7804 0.0552 -4.2426 Dipole moment in unit cell = 0.0000 -0.0000 -2.9506 D Electric field for dipole correction = -0.000000 0.000000 0.000816 Ry/Bohr/e siesta: 4 -118086.9363 -118086.7629 -118086.7746 0.0298 -4.2167 Dipole moment in unit cell = 0.0000 -0.0000 -2.9736 D Electric field for dipole correction = -0.000000 0.000000 0.000822 Ry/Bohr/e siesta: 5 -118086.9336 -118086.7679 -118086.7814 0.0286 -4.2296 Dipole moment in unit cell = 0.0000 -0.0000 -2.6561 D Electric field for dipole correction = -0.000000 0.000000 0.000734 Ry/Bohr/e siesta: 6 -118086.9437 -118086.8524 -118086.8658 0.0291 -4.2897 Dipole moment in unit cell = 0.0000 -0.0000 -2.5896 D Electric field for dipole correction = -0.000000 0.000000 0.000716 Ry/Bohr/e siesta: 7 -118086.9399 -118086.8533 -118086.8646 0.0186 -4.2821 Dipole moment in unit cell = 0.0000 -0.0000 -2.7060 D Electric field for dipole correction = -0.000000 0.000000 0.000748 Ry/Bohr/e siesta: 8 -118086.9320 -118086.8627 -118086.8759 0.0135 -4.2519 Dipole moment in unit cell = 0.0000 -0.0000 -2.9893 D Electric field for dipole correction = -0.000000 0.000000 0.000826 Ry/Bohr/e siesta: 9 -118086.9289 -118086.8956 -118086.9094 0.0114 -4.2040 Dipole moment in unit cell = 0.0000 -0.0000 -3.0151 D Electric field for dipole correction = -0.000000 0.000000 0.000833 Ry/Bohr/e siesta: 10 -118086.9276 -118086.9001 -118086.9136 0.0052 -4.2151 Dipole moment in unit cell = 0.0000 -0.0000 -2.8666 D Electric field for dipole correction = -0.000000 0.000000 0.000792 Ry/Bohr/e siesta: 11 -118086.9257 -118086.9130 -118086.9266 0.0035 -4.2419 Dipole moment in unit cell = 0.0000 -0.0000 -2.8682 D Electric field for dipole correction = -0.000000 0.000000 0.000793 Ry/Bohr/e siesta: 12 -118086.9257 -118086.9132 -118086.9269 0.0030 -4.2429 Dipole moment in unit cell = 0.0000 -0.0000 -2.9183 D Electric field for dipole correction = -0.000000 0.000000 0.000807 Ry/Bohr/e siesta: 13 -118086.9252 -118086.9182 -118086.9318 0.0011 -4.2356 Dipole moment in unit cell = 0.0000 -0.0000 -2.9190 D Electric field for dipole correction = -0.000000 0.000000 0.000807 Ry/Bohr/e siesta: 14 -118086.9252 -118086.9184 -118086.9321 0.0010 -4.2360 Dipole moment in unit cell = 0.0000 -0.0000 -2.9047 D Electric field for dipole correction = -0.000000 0.000000 0.000803 Ry/Bohr/e siesta: 15 -118086.9252 -118086.9220 -118086.9356 0.0005 -4.2370 Dipole moment in unit cell = 0.0000 -0.0000 -2.9051 D Electric field for dipole correction = -0.000000 0.000000 0.000803 Ry/Bohr/e siesta: 16 -118086.9252 -118086.9220 -118086.9357 0.0005 -4.2371 Dipole moment in unit cell = 0.0000 -0.0000 -2.9028 D Electric field for dipole correction = -0.000000 0.000000 0.000802 Ry/Bohr/e siesta: 17 -118086.9251 -118086.9238 -118086.9375 0.0002 -4.2376 Dipole moment in unit cell = 0.0000 -0.0000 -2.9031 D Electric field for dipole correction = -0.000000 0.000000 0.000802 Ry/Bohr/e siesta: E_KS(eV) = -118086.9240 siesta: Atomic forces (eV/Ang): 1 0.145855 0.208717 0.153968 2 0.242552 -0.438638 0.269589 3 0.008284 -0.150642 0.105292 4 0.506721 0.029379 0.468678 5 -0.005501 -0.120602 0.100490 6 -0.740238 -0.223375 0.681445 7 -0.017082 -0.097898 0.108977 8 -0.138306 -0.045699 0.208326 9 -0.197811 0.274259 -0.153461 10 -0.094168 -0.465883 0.222996 11 -0.010428 -0.114286 0.191285 12 0.321436 -0.673824 0.618993 13 0.425759 0.099739 0.093116 14 0.079448 0.156547 0.001129 15 -0.386314 0.182904 0.103574 16 0.024989 0.103891 -0.020921 17 0.072293 0.152480 -0.167174 18 -0.133917 0.033835 -0.212657 19 -0.209005 0.389689 0.071765 20 0.492114 -0.601492 -0.869781 21 0.209948 0.315216 0.084538 22 -0.474457 -0.709654 -0.873179 23 0.019044 -0.011472 0.268422 24 -0.153324 -0.222446 0.184839 25 0.012967 0.108027 -0.095860 26 -0.014847 -0.163255 -0.197317 27 0.016117 0.112385 -0.133646 28 0.019438 -0.047185 -0.122293 29 -0.004338 0.059875 -0.560901 30 0.016295 -0.176660 0.222355 31 -0.069260 -0.132984 -0.047783 32 0.086846 0.087267 -0.032659 33 0.083486 -0.127823 -0.047884 34 -0.148137 0.255630 0.392779 35 -0.020433 0.046572 0.003921 36 0.030953 0.140143 -0.678730 37 0.069469 -0.014689 -0.061304 38 0.016913 0.164549 0.015024 39 0.127843 -0.165111 -0.018115 40 0.045669 0.232784 0.011133 41 -0.244472 -0.192839 -0.121212 42 -0.076915 0.221754 -0.000613 43 0.034209 -0.016068 -0.154137 44 0.102078 -0.058473 -0.228694 45 -0.003010 0.038746 -0.128875 46 -0.213659 0.309281 -0.480361 47 -0.027355 0.013673 -0.119041 48 0.018125 -0.290232 -0.291679 49 -0.007197 0.228221 0.866742 50 -0.002211 -0.257717 0.653434 51 0.047264 -0.165743 -0.187557 52 -0.009395 -0.189512 0.468779 53 -0.043550 -0.138719 -0.094876 54 0.012512 -0.201027 0.478100 55 -0.007505 0.189860 0.671113 56 0.248743 0.003411 0.312919 57 0.002901 0.184471 0.600550 58 -0.280302 0.000372 0.236323 59 -0.001891 0.235512 0.807810 60 0.024223 0.075131 -0.038492 61 -0.014286 0.081442 0.113839 62 0.003906 -0.081265 -0.361870 63 0.014373 0.096203 0.101501 64 -0.092833 0.004743 -0.019101 65 0.008447 0.089521 0.105019 66 0.096804 0.005626 0.029507 67 -0.004902 -0.243610 -0.385071 68 -0.003079 0.086064 -0.247638 69 -0.008180 -0.254492 -0.252566 70 -0.008765 0.216925 -0.267402 71 0.017725 -0.258200 -0.261499 72 0.014889 0.233301 -0.274734 73 0.001479 -0.009743 -0.027946 74 -0.002650 0.007865 0.105946 75 0.001094 -0.008903 -0.017474 76 0.024248 0.004317 0.126614 77 0.001921 -0.008871 -0.021733 78 -0.016868 0.002768 0.117110 79 0.001801 0.058519 0.061367 80 0.000662 -0.031168 0.051988 81 -0.008380 0.058161 0.074484 82 0.003008 -0.046923 0.075471 83 0.009284 0.058676 0.081002 84 -0.002035 -0.051058 0.085702 85 0.000603 0.002517 0.086854 86 -0.000492 0.072346 0.012254 87 -0.002225 0.012664 0.093436 88 -0.004204 0.080900 0.039739 89 -0.000509 0.000717 0.094456 90 0.001741 0.070939 0.015264 91 0.003942 -0.050513 -0.152989 92 0.007285 0.007423 -0.129632 93 0.000750 -0.047188 -0.161547 94 0.002107 0.010899 -0.128215 95 -0.005624 -0.053480 -0.162143 96 -0.009930 0.012883 -0.126956 97 0.000277 0.030125 0.157406 98 0.001199 0.011060 0.184989 99 -0.000321 0.031590 0.159956 100 0.000080 0.014089 0.184764 101 0.000562 0.030446 0.159816 102 0.000348 0.013664 0.185599 103 0.002065 -0.010645 0.035801 104 0.001943 -0.028862 0.022715 105 -0.000601 -0.009944 0.034446 106 0.000788 -0.027927 0.017841 107 -0.001079 -0.008962 0.035611 108 -0.001527 -0.027126 0.021159 109 -0.001047 -0.167831 -0.166236 110 0.000190 -0.168250 -0.184603 111 0.000935 -0.166956 -0.166524 112 -0.000335 -0.167575 -0.184057 113 -0.000960 -0.165508 -0.167225 114 -0.000784 -0.168509 -0.183906 115 -0.000307 0.057601 -0.207323 116 -0.000226 0.080513 -0.206087 117 -0.000462 0.057277 -0.206167 118 -0.001538 0.078787 -0.207239 119 0.000462 0.054287 -0.206922 120 -0.000097 0.080827 -0.204478 121 0.000119 0.070365 -0.343314 122 -0.000207 0.062417 -0.336905 123 0.000005 0.070894 -0.337600 124 0.000251 0.063587 -0.333540 125 -0.000226 0.069759 -0.351242 126 0.000214 0.061096 -0.348254 127 0.000016 -0.029268 -0.205183 128 -0.000059 -0.030988 -0.207105 129 0.000038 -0.030183 -0.210105 130 -0.000043 -0.031364 -0.209314 131 -0.000039 -0.028141 -0.196883 132 0.000038 -0.029374 -0.195501 133 0.631225 0.447304 0.149372 134 -0.674241 0.830993 0.401955 ---------------------------------------- Tot -0.182770 -0.510351 -1.802045 ---------------------------------------- Max 0.873179 Res 0.214845 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.873179 constrained Stress-tensor-Voigt (kbar): -17.88 -16.95 -12.12 -0.01 -0.40 -0.12 (Free)E + p*V (eV/cell) -118035.1490 Target enthalpy (eV/cell) -118086.9377 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 0.631 0.029 0.214 0.217 0.204 0.093 0.083 0.111 0.115 0.073 0.079 0.090 0.104 134 2.056 0.645 0.028 0.213 0.212 0.203 0.093 0.086 0.116 0.115 0.071 0.077 0.091 0.104 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.739 1.832 -0.025 1.718 1.669 1.772 -0.099 -0.073 -0.086 0.005 0.008 0.004 0.004 0.009 2 6.797 1.849 -0.033 1.656 1.931 1.667 -0.083 -0.148 -0.073 0.007 0.006 0.004 0.006 0.007 3 6.786 1.844 -0.031 1.639 1.939 1.669 -0.071 -0.148 -0.084 0.006 0.006 0.004 0.006 0.007 4 6.738 1.837 -0.030 1.788 1.666 1.706 -0.097 -0.072 -0.091 0.008 0.006 0.004 0.007 0.006 5 6.786 1.844 -0.031 1.639 1.939 1.670 -0.071 -0.148 -0.084 0.006 0.006 0.004 0.006 0.007 6 6.725 1.837 -0.028 1.777 1.666 1.694 -0.094 -0.070 -0.087 0.008 0.006 0.004 0.006 0.006 7 6.785 1.850 -0.032 1.654 1.930 1.669 -0.073 -0.154 -0.085 0.005 0.006 0.004 0.005 0.006 8 6.789 1.844 -0.031 1.658 1.937 1.654 -0.085 -0.148 -0.069 0.007 0.006 0.004 0.006 0.006 9 6.729 1.826 -0.022 1.717 1.664 1.768 -0.097 -0.074 -0.084 0.005 0.008 0.004 0.004 0.009 10 6.795 1.849 -0.033 1.654 1.931 1.667 -0.083 -0.148 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.782 1.846 -0.031 1.623 1.937 1.680 -0.068 -0.147 -0.086 0.006 0.006 0.004 0.006 0.007 12 6.661 1.759 0.016 1.756 1.677 1.612 -0.074 -0.048 -0.056 0.007 0.004 0.002 0.001 0.004 25 6.795 1.861 -0.042 1.772 1.741 1.736 -0.107 -0.104 -0.095 0.007 0.008 0.006 0.007 0.006 26 6.802 1.860 -0.043 1.742 1.750 1.766 -0.097 -0.106 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.793 1.861 -0.041 1.772 1.738 1.735 -0.107 -0.103 -0.095 0.007 0.008 0.006 0.007 0.006 28 6.802 1.860 -0.043 1.740 1.751 1.768 -0.096 -0.106 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.782 1.859 -0.039 1.789 1.711 1.731 -0.108 -0.098 -0.093 0.006 0.007 0.006 0.007 0.005 30 6.795 1.863 -0.043 1.732 1.740 1.774 -0.094 -0.104 -0.104 0.006 0.007 0.006 0.008 0.006 31 6.808 1.859 -0.043 1.737 1.786 1.744 -0.099 -0.112 -0.098 0.006 0.008 0.005 0.008 0.006 32 6.819 1.879 -0.054 1.806 1.680 1.776 -0.116 -0.082 -0.110 0.007 0.009 0.007 0.008 0.008 33 6.808 1.859 -0.043 1.737 1.786 1.744 -0.099 -0.112 -0.098 0.006 0.008 0.005 0.008 0.006 34 6.806 1.881 -0.053 1.802 1.666 1.773 -0.113 -0.080 -0.109 0.007 0.009 0.007 0.008 0.007 35 6.810 1.859 -0.043 1.735 1.788 1.747 -0.098 -0.113 -0.098 0.006 0.008 0.005 0.007 0.006 36 6.770 1.863 -0.039 1.780 1.684 1.752 -0.103 -0.093 -0.105 0.006 0.007 0.006 0.007 0.006 49 6.815 1.854 -0.041 1.765 1.742 1.770 -0.103 -0.102 -0.105 0.007 0.007 0.006 0.008 0.007 50 6.815 1.855 -0.041 1.766 1.754 1.758 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 51 6.835 1.856 -0.045 1.781 1.753 1.773 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.821 1.854 -0.042 1.771 1.754 1.762 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.834 1.856 -0.045 1.781 1.753 1.773 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.821 1.854 -0.042 1.770 1.754 1.762 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.813 1.855 -0.041 1.752 1.761 1.762 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.829 1.857 -0.045 1.777 1.749 1.773 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.753 1.760 1.763 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.828 1.857 -0.045 1.776 1.749 1.773 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.808 1.856 -0.040 1.749 1.757 1.762 -0.100 -0.108 -0.101 0.006 0.007 0.006 0.007 0.007 60 6.838 1.854 -0.044 1.773 1.768 1.776 -0.108 -0.108 -0.108 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.770 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.762 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 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 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.212 0.390 0.225 1.973 1.977 1.975 1.983 1.966 0.007 0.007 0.008 0.004 0.006 0.247 0.240 0.205 14 11.189 0.361 0.234 1.968 1.982 1.974 1.978 1.969 0.006 0.004 0.008 0.007 0.007 0.201 0.239 0.253 15 11.213 0.391 0.224 1.973 1.977 1.974 1.983 1.966 0.007 0.007 0.008 0.004 0.006 0.247 0.240 0.206 16 11.191 0.361 0.235 1.967 1.982 1.974 1.978 1.969 0.006 0.004 0.008 0.007 0.007 0.200 0.239 0.254 17 11.179 0.391 0.215 1.976 1.977 1.973 1.985 1.965 0.008 0.008 0.008 0.004 0.006 0.237 0.235 0.191 18 11.233 0.419 0.233 1.966 1.982 1.974 1.976 1.963 0.007 0.004 0.009 0.009 0.006 0.187 0.242 0.257 19 11.168 0.338 0.233 1.964 1.978 1.974 1.979 1.968 0.008 0.006 0.008 0.006 0.008 0.230 0.237 0.233 20 11.218 0.347 0.353 1.977 1.975 1.946 1.966 1.982 0.005 0.010 0.007 0.008 0.005 0.224 0.207 0.207 21 11.169 0.339 0.232 1.964 1.978 1.974 1.979 1.968 0.008 0.006 0.008 0.006 0.008 0.231 0.237 0.233 22 11.230 0.378 0.335 1.978 1.976 1.946 1.966 1.983 0.005 0.010 0.007 0.008 0.005 0.221 0.208 0.203 23 11.174 0.354 0.224 1.964 1.980 1.974 1.980 1.969 0.008 0.006 0.008 0.005 0.008 0.231 0.233 0.231 24 11.207 0.384 0.221 1.978 1.981 1.973 1.977 1.971 0.006 0.006 0.008 0.006 0.006 0.230 0.241 0.218 37 11.231 0.439 0.186 1.976 1.980 1.974 1.978 1.978 0.005 0.005 0.008 0.006 0.006 0.221 0.230 0.240 38 11.207 0.388 0.211 1.978 1.979 1.976 1.979 1.974 0.005 0.005 0.007 0.005 0.005 0.240 0.228 0.225 39 11.186 0.321 0.258 1.979 1.979 1.971 1.977 1.974 0.004 0.004 0.006 0.006 0.006 0.222 0.239 0.240 40 11.198 0.387 0.210 1.978 1.979 1.975 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.236 0.227 0.224 41 11.186 0.321 0.258 1.979 1.979 1.971 1.977 1.975 0.004 0.004 0.006 0.006 0.006 0.221 0.239 0.240 42 11.199 0.388 0.210 1.978 1.979 1.975 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.236 0.227 0.224 43 11.205 0.397 0.205 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.224 0.224 0.239 44 11.211 0.326 0.262 1.978 1.977 1.971 1.978 1.977 0.005 0.006 0.006 0.005 0.004 0.238 0.246 0.230 45 11.225 0.413 0.201 1.974 1.980 1.977 1.979 1.977 0.005 0.005 0.007 0.006 0.006 0.226 0.226 0.243 46 11.157 0.311 0.253 1.974 1.979 1.970 1.981 1.975 0.006 0.005 0.006 0.004 0.006 0.228 0.238 0.221 47 11.204 0.395 0.206 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.224 0.224 0.239 48 11.212 0.326 0.264 1.978 1.977 1.971 1.978 1.977 0.005 0.006 0.006 0.005 0.004 0.238 0.247 0.230 61 11.170 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.233 62 11.181 0.327 0.242 1.976 1.981 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.238 0.231 63 11.169 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 64 11.148 0.309 0.246 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.223 0.230 65 11.170 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 66 11.147 0.309 0.246 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.222 0.230 67 11.182 0.340 0.234 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.233 0.235 0.227 68 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.232 0.231 69 11.176 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 70 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 71 11.176 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 72 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.233 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 369 MB siesta: ============================== Begin CG move = 23 ============================== outcoor: Atomic coordinates (fractional): 0.47827782 0.44688764 0.38141045 2 1 O 0.48278219 0.92143722 0.37848113 2 2 O 0.98395782 0.17113461 0.37674941 2 3 O 1.00873072 0.65729647 0.38218734 2 4 O 0.65119992 0.17066726 0.37683466 2 5 O 0.62729253 0.65947805 0.38194395 2 6 O 0.81737374 0.43000609 0.38115893 2 7 O 0.81839808 0.91282198 0.37772953 2 8 O 0.15633264 0.44669631 0.38249466 2 9 O 0.15157379 0.92146027 0.37850898 2 10 O 0.31782362 0.16940791 0.37750810 2 11 O 0.31403148 0.65670856 0.40259229 2 12 O 0.66160396 0.33328937 0.36813374 3 13 Zn 0.64790108 0.84097036 0.36815176 3 14 Zn 0.97363063 0.33374897 0.36820641 3 15 Zn 0.98708129 0.84066782 0.36816747 3 16 Zn 0.31626920 0.33287480 0.37033144 3 17 Zn 0.31788094 0.84834355 0.36832735 3 18 Zn 0.48618886 0.08591051 0.36669297 3 19 Zn 0.53497111 0.56851677 0.35168225 3 20 Zn 0.14907707 0.08634405 0.36669347 3 21 Zn 0.10281175 0.57150418 0.35136077 3 22 Zn 0.81763612 0.08286397 0.36729466 3 23 Zn 0.81875854 0.59342558 0.37051596 3 24 Zn 0.65034426 0.33766083 0.32546133 2 25 O 0.64984554 0.82918557 0.32548503 2 26 O 0.98467088 0.33773154 0.32555095 2 27 O 0.98568157 0.82865203 0.32544563 2 28 O 0.31790506 0.33861303 0.32805395 2 29 O 0.31749440 0.82842303 0.32485950 2 30 O 0.48515534 0.08256959 0.32270086 2 31 O 0.48746489 0.57985705 0.31466127 2 32 O 0.15023877 0.08232116 0.32271413 2 33 O 0.14810597 0.57853434 0.31376982 2 34 O 0.81775934 0.08081574 0.32290282 2 35 O 0.81650803 0.58602390 0.32894703 2 36 O 0.81735282 0.41645035 0.31001106 3 37 Zn 0.81754469 0.91300504 0.31051891 3 38 Zn 0.15219147 0.40127388 0.30767500 3 39 Zn 0.15067978 0.91274962 0.30961198 3 40 Zn 0.48380464 0.40229948 0.30786349 3 41 Zn 0.48501497 0.91287336 0.30966307 3 42 Zn 0.65168934 0.16488216 0.30969744 3 43 Zn 0.66268434 0.67312752 0.30727170 3 44 Zn 0.31768103 0.16542543 0.31025322 3 45 Zn 0.31915349 0.67122178 0.30767635 3 46 Zn 0.98372254 0.16459945 0.30970476 3 47 Zn 0.97054428 0.67429461 0.30734066 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 0.14874078 0.58422792 0.40018603 1 133 Al 0.48310011 0.58360723 0.39937715 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 -3.2861 D Electric field for dipole correction = -0.000000 0.000000 0.000908 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118086.9552 -118086.6936 -118086.7073 0.0503 -4.2754 Dipole moment in unit cell = 0.0000 -0.0000 -2.4161 D Electric field for dipole correction = -0.000000 0.000000 0.000668 Ry/Bohr/e siesta: 2 -118087.4616 -118086.8299 -118086.8393 0.6159 -3.9801 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: 3 -118086.9324 -118086.7184 -118086.7830 0.0369 -4.2511 Dipole moment in unit cell = 0.0000 -0.0000 -3.0979 D Electric field for dipole correction = -0.000000 0.000000 0.000856 Ry/Bohr/e siesta: 4 -118086.9200 -118086.7526 -118086.7650 0.0342 -4.2095 Dipole moment in unit cell = 0.0000 -0.0000 -3.0591 D Electric field for dipole correction = -0.000000 0.000000 0.000846 Ry/Bohr/e siesta: 5 -118086.9142 -118086.7856 -118086.7989 0.0255 -4.2283 Dipole moment in unit cell = 0.0000 -0.0000 -2.9469 D Electric field for dipole correction = -0.000000 0.000000 0.000815 Ry/Bohr/e siesta: 6 -118086.9229 -118086.8414 -118086.8546 0.0183 -4.2222 Dipole moment in unit cell = 0.0000 -0.0000 -3.0761 D Electric field for dipole correction = -0.000000 0.000000 0.000850 Ry/Bohr/e siesta: 7 -118086.9151 -118086.8796 -118086.8926 0.0078 -4.2071 Dipole moment in unit cell = 0.0000 -0.0000 -3.1180 D Electric field for dipole correction = -0.000000 0.000000 0.000862 Ry/Bohr/e siesta: 8 -118086.9146 -118086.8882 -118086.9014 0.0051 -4.2077 Dipole moment in unit cell = 0.0000 -0.0000 -3.0143 D Electric field for dipole correction = -0.000000 0.000000 0.000833 Ry/Bohr/e siesta: 9 -118086.9124 -118086.9006 -118086.9137 0.0028 -4.2287 Dipole moment in unit cell = 0.0000 -0.0000 -2.9923 D Electric field for dipole correction = -0.000000 0.000000 0.000827 Ry/Bohr/e siesta: 10 -118086.9125 -118086.9026 -118086.9159 0.0023 -4.2360 Dipole moment in unit cell = 0.0000 -0.0000 -3.0567 D Electric field for dipole correction = -0.000000 0.000000 0.000845 Ry/Bohr/e siesta: 11 -118086.9119 -118086.9057 -118086.9188 0.0028 -4.2227 Dipole moment in unit cell = 0.0000 -0.0000 -3.0797 D Electric field for dipole correction = -0.000000 0.000000 0.000851 Ry/Bohr/e siesta: 12 -118086.9118 -118086.9065 -118086.9198 0.0013 -4.2234 Dipole moment in unit cell = 0.0000 -0.0000 -3.0621 D Electric field for dipole correction = -0.000000 0.000000 0.000846 Ry/Bohr/e siesta: 13 -118086.9118 -118086.9083 -118086.9215 0.0009 -4.2247 Dipole moment in unit cell = 0.0000 -0.0000 -3.0570 D Electric field for dipole correction = -0.000000 0.000000 0.000845 Ry/Bohr/e siesta: 14 -118086.9119 -118086.9093 -118086.9225 0.0006 -4.2255 Dipole moment in unit cell = 0.0000 -0.0000 -3.0569 D Electric field for dipole correction = -0.000000 0.000000 0.000845 Ry/Bohr/e siesta: 15 -118086.9119 -118086.9107 -118086.9238 0.0002 -4.2255 Dipole moment in unit cell = 0.0000 -0.0000 -3.0577 D Electric field for dipole correction = -0.000000 0.000000 0.000845 Ry/Bohr/e siesta: E_KS(eV) = -118086.9107 siesta: Atomic forces (eV/Ang): 1 0.157756 0.200506 0.152234 2 0.348385 -0.664245 0.257230 3 0.006208 -0.216514 0.132538 4 0.609594 0.189633 0.685052 5 -0.002079 -0.158185 0.124062 6 -0.913250 -0.107871 0.906485 7 -0.035725 -0.159613 0.070207 8 -0.195996 -0.149350 0.215302 9 -0.232774 0.256054 -0.169560 10 -0.136930 -0.686027 0.195971 11 -0.014607 -0.078988 0.194935 12 0.510829 -0.891365 0.341515 13 0.260639 0.063346 0.140888 14 0.106475 0.265785 -0.039368 15 -0.185883 0.195629 0.141417 16 0.029421 0.174286 -0.071704 17 0.092915 0.100173 -0.196671 18 -0.191086 0.055650 -0.300459 19 -0.320623 0.560751 0.087609 20 0.624416 -0.486825 -1.300448 21 0.319946 0.463865 0.109799 22 -0.357206 -0.886346 -1.105716 23 0.023993 -0.059498 0.203166 24 -0.173707 -0.233995 0.186877 25 0.045604 0.123749 -0.143871 26 -0.023422 -0.267282 -0.261140 27 -0.001047 0.137748 -0.209146 28 0.024509 -0.117303 -0.168849 29 -0.010540 0.054126 -0.764769 30 0.026790 -0.171580 0.294429 31 -0.111537 -0.183011 -0.078300 32 0.162451 0.074826 0.277464 33 0.130084 -0.175349 -0.077296 34 -0.207599 0.354091 0.674946 35 -0.027989 0.060318 -0.012007 36 0.047761 0.145460 -0.880147 37 0.089707 0.056374 -0.071395 38 0.023215 0.217949 0.024070 39 0.194350 -0.287117 0.009355 40 0.037325 0.304191 0.017252 41 -0.350136 -0.369782 -0.121825 42 -0.086630 0.295642 0.002528 43 0.043872 -0.028199 -0.191119 44 0.171350 0.010589 -0.370640 45 -0.002655 0.079100 -0.049322 46 -0.313625 0.391839 -0.698529 47 -0.031991 0.019867 -0.137897 48 -0.008048 -0.256724 -0.415658 49 -0.008756 0.238596 0.913849 50 -0.001239 -0.266276 0.706486 51 0.043695 -0.202110 -0.192070 52 -0.018294 -0.187438 0.492072 53 -0.038625 -0.163968 -0.067764 54 0.020381 -0.199025 0.504871 55 -0.000470 0.195239 0.699659 56 0.282494 0.020183 0.401668 57 -0.003808 0.189227 0.625892 58 -0.323121 0.023364 0.303256 59 -0.002267 0.233402 0.838874 60 0.030375 0.087638 0.071243 61 -0.015322 0.083994 0.117669 62 0.002573 -0.067336 -0.365008 63 0.008174 0.105386 0.108984 64 -0.117732 0.018227 0.002724 65 0.015706 0.098727 0.111544 66 0.122107 0.018024 0.065066 67 -0.005601 -0.246889 -0.379476 68 -0.002503 0.049782 -0.236082 69 0.006189 -0.257435 -0.253319 70 -0.010187 0.214401 -0.277599 71 0.004295 -0.263082 -0.262861 72 0.016160 0.228620 -0.281064 73 0.001615 -0.010334 -0.026084 74 -0.002434 0.005989 0.108204 75 0.002681 -0.009767 -0.017077 76 0.029184 0.002469 0.120963 77 0.000153 -0.009770 -0.021071 78 -0.022211 0.001395 0.112863 79 0.002110 0.058234 0.057513 80 0.000440 -0.026185 0.048091 81 -0.011577 0.058042 0.076770 82 0.002498 -0.045556 0.076854 83 0.012183 0.058629 0.083449 84 -0.001280 -0.049749 0.087009 85 0.001534 0.002410 0.086338 86 0.001861 0.071413 0.012282 87 -0.002163 0.014303 0.095214 88 -0.003871 0.080420 0.046784 89 -0.001502 0.000561 0.094151 90 -0.000957 0.069893 0.015700 91 0.006016 -0.048896 -0.151762 92 0.009246 0.006584 -0.130046 93 0.000714 -0.046960 -0.163486 94 0.002046 0.010251 -0.129030 95 -0.007685 -0.051504 -0.161064 96 -0.011822 0.012068 -0.127246 97 0.000241 0.029820 0.157226 98 0.001115 0.011141 0.183989 99 -0.000603 0.031625 0.160584 100 -0.000545 0.014370 0.184660 101 0.000874 0.030490 0.160448 102 0.000974 0.013966 0.185428 103 0.002079 -0.010817 0.036174 104 0.001959 -0.028624 0.023163 105 -0.000168 -0.010344 0.033833 106 0.001175 -0.027684 0.017558 107 -0.001502 -0.009301 0.035112 108 -0.001943 -0.026874 0.020863 109 -0.001400 -0.168056 -0.166324 110 -0.000129 -0.168308 -0.184092 111 0.001294 -0.167175 -0.166621 112 0.000034 -0.167591 -0.183617 113 -0.000971 -0.165556 -0.167468 114 -0.000830 -0.168282 -0.183943 115 0.000023 0.057938 -0.207430 116 0.000062 0.080329 -0.206161 117 -0.000840 0.057630 -0.206266 118 -0.001849 0.078565 -0.207291 119 0.000507 0.054561 -0.206558 120 -0.000088 0.080531 -0.204084 121 0.000214 0.070225 -0.343362 122 -0.000110 0.062483 -0.337050 123 0.000018 0.070791 -0.337526 124 0.000259 0.063667 -0.333623 125 -0.000303 0.069663 -0.351282 126 0.000085 0.061133 -0.348394 127 0.000025 -0.029297 -0.205119 128 -0.000052 -0.030980 -0.207052 129 0.000038 -0.030189 -0.210027 130 -0.000040 -0.031330 -0.209266 131 -0.000048 -0.028166 -0.196817 132 0.000028 -0.029365 -0.195448 133 0.974096 0.462954 0.235924 134 -1.116119 1.000104 0.589737 ---------------------------------------- Tot 0.021068 -0.574383 -2.086694 ---------------------------------------- Max 1.300448 Res 0.259082 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.300448 constrained Stress-tensor-Voigt (kbar): -17.55 -17.08 -11.67 -0.02 -0.30 -0.15 (Free)E + p*V (eV/cell) -118035.8719 Target enthalpy (eV/cell) -118086.9239 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 2.032 0.615 0.029 0.213 0.216 0.199 0.093 0.083 0.115 0.117 0.074 0.081 0.090 0.106 134 2.056 0.646 0.028 0.212 0.210 0.199 0.093 0.087 0.121 0.117 0.071 0.079 0.089 0.105 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.740 1.834 -0.026 1.717 1.671 1.770 -0.099 -0.072 -0.086 0.005 0.008 0.004 0.004 0.009 2 6.798 1.849 -0.033 1.654 1.929 1.670 -0.082 -0.148 -0.073 0.007 0.006 0.004 0.006 0.007 3 6.789 1.843 -0.031 1.637 1.938 1.676 -0.071 -0.148 -0.084 0.006 0.006 0.004 0.006 0.007 4 6.750 1.839 -0.033 1.795 1.674 1.710 -0.100 -0.074 -0.092 0.008 0.006 0.004 0.007 0.006 5 6.789 1.844 -0.031 1.637 1.938 1.677 -0.071 -0.148 -0.084 0.006 0.006 0.004 0.006 0.007 6 6.733 1.839 -0.030 1.781 1.674 1.693 -0.097 -0.072 -0.087 0.009 0.006 0.004 0.007 0.006 7 6.783 1.851 -0.032 1.653 1.924 1.672 -0.073 -0.153 -0.086 0.005 0.006 0.004 0.005 0.006 8 6.790 1.844 -0.031 1.660 1.935 1.655 -0.085 -0.148 -0.070 0.007 0.006 0.004 0.006 0.006 9 6.729 1.826 -0.021 1.715 1.667 1.766 -0.096 -0.073 -0.083 0.005 0.008 0.003 0.004 0.009 10 6.794 1.850 -0.033 1.652 1.929 1.670 -0.082 -0.148 -0.073 0.007 0.006 0.004 0.006 0.007 11 6.782 1.847 -0.031 1.620 1.936 1.683 -0.067 -0.147 -0.086 0.006 0.006 0.004 0.006 0.007 12 6.646 1.753 0.021 1.744 1.692 1.587 -0.070 -0.049 -0.049 0.007 0.004 0.002 0.000 0.003 25 6.795 1.862 -0.042 1.771 1.739 1.738 -0.107 -0.103 -0.096 0.007 0.008 0.006 0.007 0.006 26 6.800 1.860 -0.042 1.742 1.747 1.766 -0.097 -0.105 -0.104 0.006 0.007 0.006 0.008 0.006 27 6.792 1.861 -0.042 1.771 1.737 1.736 -0.107 -0.102 -0.095 0.007 0.008 0.006 0.007 0.006 28 6.801 1.861 -0.043 1.738 1.749 1.768 -0.096 -0.105 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.779 1.859 -0.038 1.789 1.707 1.730 -0.108 -0.098 -0.093 0.006 0.007 0.006 0.007 0.005 30 6.793 1.863 -0.043 1.729 1.739 1.772 -0.093 -0.104 -0.104 0.006 0.007 0.006 0.008 0.006 31 6.807 1.859 -0.042 1.737 1.785 1.743 -0.099 -0.112 -0.097 0.006 0.008 0.005 0.008 0.006 32 6.818 1.880 -0.054 1.804 1.687 1.771 -0.115 -0.084 -0.110 0.008 0.009 0.007 0.008 0.008 33 6.807 1.859 -0.042 1.736 1.785 1.743 -0.099 -0.112 -0.097 0.006 0.008 0.005 0.008 0.006 34 6.802 1.883 -0.053 1.798 1.668 1.767 -0.112 -0.081 -0.108 0.007 0.009 0.007 0.008 0.007 35 6.809 1.859 -0.043 1.733 1.787 1.747 -0.098 -0.112 -0.098 0.006 0.008 0.005 0.007 0.006 36 6.768 1.865 -0.039 1.781 1.684 1.746 -0.103 -0.093 -0.105 0.006 0.007 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.765 1.740 1.771 -0.103 -0.101 -0.105 0.007 0.007 0.006 0.007 0.007 50 6.813 1.855 -0.041 1.765 1.753 1.758 -0.104 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.834 1.857 -0.045 1.781 1.752 1.773 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.771 1.753 1.762 -0.105 -0.103 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.833 1.856 -0.045 1.781 1.752 1.773 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.820 1.855 -0.042 1.771 1.753 1.762 -0.105 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.751 1.760 1.762 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.827 1.857 -0.044 1.776 1.747 1.773 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.752 1.759 1.763 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.826 1.857 -0.044 1.776 1.747 1.773 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.807 1.856 -0.040 1.748 1.757 1.761 -0.099 -0.108 -0.101 0.006 0.007 0.006 0.007 0.007 60 6.835 1.854 -0.043 1.770 1.768 1.774 -0.107 -0.109 -0.108 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.770 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.762 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 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 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.214 0.387 0.229 1.973 1.977 1.975 1.983 1.966 0.007 0.007 0.008 0.004 0.005 0.248 0.240 0.205 14 11.189 0.361 0.233 1.968 1.982 1.974 1.978 1.970 0.006 0.004 0.007 0.007 0.007 0.200 0.238 0.253 15 11.215 0.388 0.228 1.973 1.977 1.974 1.983 1.966 0.007 0.007 0.008 0.004 0.005 0.248 0.240 0.206 16 11.191 0.360 0.236 1.968 1.982 1.974 1.978 1.970 0.006 0.004 0.007 0.007 0.007 0.199 0.239 0.255 17 11.177 0.393 0.215 1.976 1.977 1.973 1.985 1.964 0.009 0.008 0.008 0.003 0.006 0.236 0.233 0.191 18 11.238 0.424 0.233 1.966 1.982 1.974 1.976 1.963 0.007 0.004 0.009 0.009 0.006 0.185 0.241 0.259 19 11.167 0.335 0.234 1.965 1.977 1.974 1.979 1.968 0.007 0.006 0.008 0.006 0.008 0.230 0.237 0.234 20 11.217 0.330 0.360 1.976 1.975 1.949 1.966 1.982 0.005 0.009 0.007 0.007 0.005 0.226 0.210 0.210 21 11.168 0.336 0.233 1.965 1.978 1.974 1.979 1.968 0.007 0.006 0.008 0.006 0.008 0.230 0.237 0.233 22 11.232 0.366 0.340 1.978 1.976 1.949 1.966 1.983 0.005 0.010 0.007 0.008 0.004 0.223 0.211 0.206 23 11.175 0.352 0.225 1.965 1.980 1.974 1.980 1.969 0.008 0.005 0.008 0.005 0.008 0.232 0.233 0.231 24 11.195 0.363 0.232 1.977 1.981 1.973 1.976 1.971 0.006 0.006 0.008 0.005 0.005 0.233 0.242 0.217 37 11.237 0.447 0.182 1.976 1.980 1.974 1.978 1.978 0.005 0.005 0.008 0.006 0.006 0.221 0.231 0.240 38 11.209 0.390 0.210 1.978 1.979 1.977 1.979 1.974 0.005 0.005 0.007 0.005 0.005 0.241 0.228 0.225 39 11.188 0.322 0.258 1.980 1.979 1.971 1.977 1.974 0.004 0.004 0.006 0.006 0.006 0.222 0.240 0.240 40 11.199 0.391 0.208 1.978 1.979 1.975 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.235 0.227 0.223 41 11.188 0.322 0.258 1.979 1.979 1.971 1.977 1.975 0.004 0.004 0.006 0.006 0.006 0.221 0.240 0.240 42 11.201 0.392 0.208 1.978 1.979 1.975 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.236 0.227 0.224 43 11.206 0.400 0.204 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.223 0.224 0.239 44 11.217 0.329 0.263 1.978 1.977 1.970 1.978 1.977 0.005 0.006 0.007 0.005 0.004 0.239 0.248 0.230 45 11.229 0.420 0.198 1.974 1.980 1.977 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.226 0.226 0.243 46 11.161 0.320 0.248 1.973 1.979 1.971 1.981 1.975 0.006 0.005 0.006 0.005 0.006 0.227 0.238 0.221 47 11.206 0.398 0.205 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.223 0.224 0.239 48 11.219 0.328 0.265 1.978 1.977 1.970 1.978 1.977 0.005 0.006 0.007 0.005 0.004 0.239 0.249 0.230 61 11.170 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.233 62 11.182 0.328 0.242 1.976 1.981 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.238 0.231 63 11.169 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.233 64 11.148 0.310 0.246 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.222 0.230 65 11.170 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.233 66 11.146 0.310 0.246 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.221 0.230 67 11.182 0.341 0.234 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.234 0.235 0.228 68 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.231 69 11.176 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 70 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.233 0.232 71 11.176 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 72 11.179 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.233 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 371 MB siesta: ============================== Begin CG move = 24 ============================== outcoor: Atomic coordinates (fractional): 0.47812499 0.44641406 0.38160722 2 1 O 0.48308988 0.92095096 0.37828571 2 2 O 0.98415575 0.17115141 0.37670210 2 3 O 1.00977938 0.65758088 0.38237117 2 4 O 0.65102424 0.17075724 0.37678125 2 5 O 0.62589406 0.65948835 0.38212365 2 6 O 0.81737829 0.42967151 0.38088342 2 7 O 0.81829538 0.91278150 0.37750568 2 8 O 0.15643623 0.44621663 0.38261275 2 9 O 0.15140346 0.92097770 0.37831553 2 10 O 0.31780244 0.16995401 0.37739078 2 11 O 0.31449133 0.65662521 0.40156361 2 12 O 0.66062621 0.33377998 0.36814428 3 13 Zn 0.64812609 0.84073776 0.36799587 3 14 Zn 0.97462364 0.33419392 0.36819792 3 15 Zn 0.98691206 0.84044647 0.36800559 3 16 Zn 0.31641452 0.33345299 0.37017955 3 17 Zn 0.31784784 0.84825689 0.36813615 3 18 Zn 0.48583482 0.08610738 0.36662597 3 19 Zn 0.53144573 0.56945061 0.35183557 3 20 Zn 0.14944908 0.08647721 0.36662912 3 21 Zn 0.10647545 0.57214536 0.35162110 3 22 Zn 0.81763965 0.08330430 0.36716902 3 23 Zn 0.81869117 0.59298636 0.37025659 3 24 Zn 0.65031482 0.33733824 0.32537433 2 25 O 0.64985596 0.82875579 0.32530366 2 26 O 0.98476826 0.33742690 0.32544724 2 27 O 0.98564646 0.82828019 0.32526428 2 28 O 0.31786021 0.33833164 0.32782451 2 29 O 0.31753105 0.82834470 0.32481606 2 30 O 0.48499059 0.08235282 0.32263716 2 31 O 0.48719736 0.57978206 0.31482866 2 32 O 0.15041268 0.08212083 0.32265408 2 33 O 0.14845144 0.57864525 0.31405266 2 34 O 0.81774288 0.08082709 0.32282584 2 35 O 0.81663484 0.58581348 0.32861869 2 36 O 0.81740049 0.41596692 0.30998952 3 37 Zn 0.81757974 0.91305002 0.31044858 3 38 Zn 0.15217551 0.40110925 0.30766494 3 39 Zn 0.15062735 0.91280493 0.30961132 3 40 Zn 0.48374141 0.40199478 0.30783113 3 41 Zn 0.48502003 0.91292434 0.30965698 3 42 Zn 0.65162566 0.16476479 0.30965026 3 43 Zn 0.66281111 0.67282798 0.30718325 3 44 Zn 0.31768068 0.16524860 0.31016148 3 45 Zn 0.31899289 0.67141365 0.30748402 3 46 Zn 0.98379093 0.16452632 0.30966984 3 47 Zn 0.97074304 0.67372377 0.30728550 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 0.14946374 0.58384514 0.40039606 1 133 Al 0.48229025 0.58339753 0.39958857 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 -2.5889 D Electric field for dipole correction = -0.000000 0.000000 0.000716 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118086.9437 -118086.9953 -118087.0085 0.0330 -4.2334 Dipole moment in unit cell = 0.0000 -0.0000 -4.6704 D Electric field for dipole correction = -0.000000 0.000000 0.001291 Ry/Bohr/e siesta: 2 -118087.1055 -118086.8788 -118086.8926 0.0912 -4.1716 Dipole moment in unit cell = 0.0000 -0.0000 -3.1388 D Electric field for dipole correction = -0.000000 0.000000 0.000868 Ry/Bohr/e siesta: 3 -118086.9366 -118086.9747 -118086.9751 0.0239 -4.2300 Dipole moment in unit cell = 0.0000 -0.0000 -3.2239 D Electric field for dipole correction = -0.000000 0.000000 0.000891 Ry/Bohr/e siesta: 4 -118086.9404 -118086.9710 -118086.9823 0.0303 -4.2275 Dipole moment in unit cell = 0.0000 -0.0000 -3.2467 D Electric field for dipole correction = -0.000000 0.000000 0.000897 Ry/Bohr/e siesta: 5 -118086.9367 -118086.9653 -118086.9753 0.0253 -4.2203 Dipole moment in unit cell = 0.0000 -0.0000 -3.1173 D Electric field for dipole correction = -0.000000 0.000000 0.000862 Ry/Bohr/e siesta: 6 -118086.9349 -118086.9479 -118086.9591 0.0195 -4.1815 Dipole moment in unit cell = 0.0000 -0.0000 -3.1048 D Electric field for dipole correction = -0.000000 0.000000 0.000858 Ry/Bohr/e siesta: 7 -118086.9334 -118086.9469 -118086.9602 0.0166 -4.1910 Dipole moment in unit cell = 0.0000 -0.0000 -2.9319 D Electric field for dipole correction = -0.000000 0.000000 0.000810 Ry/Bohr/e siesta: 8 -118086.9311 -118086.9314 -118086.9446 0.0034 -4.2426 Dipole moment in unit cell = 0.0000 -0.0000 -2.9563 D Electric field for dipole correction = -0.000000 0.000000 0.000817 Ry/Bohr/e siesta: 9 -118086.9310 -118086.9304 -118086.9439 0.0058 -4.2427 Dipole moment in unit cell = 0.0000 -0.0000 -2.9915 D Electric field for dipole correction = -0.000000 0.000000 0.000827 Ry/Bohr/e siesta: 10 -118086.9300 -118086.9280 -118086.9414 0.0014 -4.2266 Dipole moment in unit cell = 0.0000 -0.0000 -2.9907 D Electric field for dipole correction = -0.000000 0.000000 0.000827 Ry/Bohr/e siesta: 11 -118086.9299 -118086.9280 -118086.9415 0.0015 -4.2265 Dipole moment in unit cell = 0.0000 -0.0000 -2.9686 D Electric field for dipole correction = -0.000000 0.000000 0.000821 Ry/Bohr/e siesta: 12 -118086.9299 -118086.9285 -118086.9420 0.0007 -4.2299 Dipole moment in unit cell = 0.0000 -0.0000 -2.9674 D Electric field for dipole correction = -0.000000 0.000000 0.000820 Ry/Bohr/e siesta: 13 -118086.9299 -118086.9287 -118086.9422 0.0009 -4.2297 Dipole moment in unit cell = 0.0000 -0.0000 -2.9736 D Electric field for dipole correction = -0.000000 0.000000 0.000822 Ry/Bohr/e siesta: 14 -118086.9299 -118086.9292 -118086.9427 0.0003 -4.2300 Dipole moment in unit cell = 0.0000 -0.0000 -2.9738 D Electric field for dipole correction = -0.000000 0.000000 0.000822 Ry/Bohr/e siesta: E_KS(eV) = -118086.9291 siesta: Atomic forces (eV/Ang): 1 0.149238 0.209950 0.158515 2 0.296241 -0.551870 0.261367 3 0.007416 -0.184266 0.119348 4 0.551035 0.109907 0.577788 5 -0.003912 -0.139670 0.112087 6 -0.821309 -0.165271 0.798499 7 -0.026177 -0.126247 0.081403 8 -0.167377 -0.099453 0.218481 9 -0.218182 0.269193 -0.160037 10 -0.115118 -0.577210 0.206623 11 -0.012700 -0.095121 0.194434 12 0.425031 -0.785332 0.392773 13 0.363438 0.080365 0.117744 14 0.093452 0.208701 -0.031972 15 -0.293512 0.183397 0.117438 16 0.026639 0.137536 -0.059916 17 0.090988 0.132840 -0.194729 18 -0.169334 0.046305 -0.278128 19 -0.268629 0.483943 0.074265 20 0.578747 -0.548092 -1.105399 21 0.271710 0.386101 0.094899 22 -0.183383 -0.814311 -1.024007 23 0.019610 -0.033625 0.248271 24 -0.182450 -0.222687 0.152953 25 0.029120 0.116052 -0.119317 26 -0.019391 -0.217846 -0.227132 27 0.008234 0.124911 -0.170642 28 0.021812 -0.083021 -0.143885 29 -0.006962 0.058772 -0.659491 30 0.021484 -0.174342 0.259671 31 -0.089900 -0.159895 -0.064053 32 0.122389 0.081638 0.130611 33 0.106795 -0.152467 -0.063292 34 -0.175742 0.306836 0.534672 35 -0.024234 0.053239 -0.005031 36 0.039487 0.144631 -0.787287 37 0.081843 0.017377 -0.070364 38 0.014118 0.191319 0.026528 39 0.160325 -0.228915 -0.007231 40 0.042814 0.268445 0.014553 41 -0.295463 -0.279103 -0.126146 42 -0.082460 0.261060 0.001751 43 0.038532 -0.017623 -0.171717 44 0.140370 -0.025623 -0.298391 45 -0.002456 0.055886 -0.092467 46 -0.265541 0.352245 -0.605303 47 -0.029972 0.016256 -0.129922 48 0.005080 -0.288470 -0.351015 49 -0.007907 0.233508 0.890181 50 -0.001694 -0.262025 0.680064 51 0.045471 -0.183426 -0.189344 52 -0.013870 -0.188682 0.480447 53 -0.041150 -0.151037 -0.080960 54 0.016443 -0.200221 0.491517 55 -0.003986 0.192649 0.685389 56 0.265384 0.011687 0.358271 57 -0.000452 0.186944 0.613160 58 -0.301326 0.011634 0.270388 59 -0.002096 0.234369 0.823355 60 0.027233 0.081106 0.019919 61 -0.014808 0.082715 0.115878 62 0.003237 -0.074277 -0.363377 63 0.011276 0.100851 0.105444 64 -0.105334 0.011516 -0.008499 65 0.012078 0.094179 0.108480 66 0.109593 0.011868 0.047097 67 -0.005217 -0.245490 -0.382246 68 -0.002767 0.067954 -0.241880 69 -0.001016 -0.256139 -0.252852 70 -0.009566 0.215858 -0.272521 71 0.011035 -0.260849 -0.262165 72 0.015602 0.231120 -0.277876 73 0.001543 -0.010058 -0.026990 74 -0.002522 0.006927 0.107201 75 0.001889 -0.009306 -0.017251 76 0.026806 0.003373 0.123828 77 0.001017 -0.009295 -0.021387 78 -0.019643 0.002071 0.115047 79 0.001959 0.058413 0.059447 80 0.000553 -0.028685 0.050011 81 -0.010013 0.058153 0.075688 82 0.002708 -0.046279 0.076219 83 0.010740 0.058693 0.082304 84 -0.001650 -0.050442 0.086399 85 0.001067 0.002440 0.086630 86 0.000713 0.071887 0.012251 87 -0.002194 0.013448 0.094352 88 -0.004040 0.080675 0.043319 89 -0.001011 0.000609 0.094348 90 0.000367 0.070430 0.015464 91 0.004983 -0.049697 -0.152382 92 0.008282 0.007013 -0.129817 93 0.000731 -0.047089 -0.162509 94 0.002075 0.010606 -0.128618 95 -0.006662 -0.052485 -0.161605 96 -0.010893 0.012491 -0.127078 97 0.000247 0.029994 0.157237 98 0.001157 0.011098 0.184430 99 -0.000433 0.031615 0.160183 100 -0.000234 0.014221 0.184641 101 0.000720 0.030470 0.160063 102 0.000682 0.013819 0.185444 103 0.002077 -0.010728 0.035919 104 0.001944 -0.028747 0.022870 105 -0.000354 -0.010141 0.034057 106 0.000984 -0.027798 0.017628 107 -0.001289 -0.009141 0.035298 108 -0.001729 -0.026995 0.020929 109 -0.001226 -0.167934 -0.166218 110 0.000032 -0.168266 -0.184296 111 0.001117 -0.167051 -0.166510 112 -0.000155 -0.167568 -0.183777 113 -0.000967 -0.165524 -0.167288 114 -0.000810 -0.168382 -0.183867 115 -0.000142 0.057752 -0.207332 116 -0.000077 0.080414 -0.206082 117 -0.000652 0.057435 -0.206167 118 -0.001692 0.078665 -0.207222 119 0.000485 0.054402 -0.206698 120 -0.000093 0.080673 -0.204232 121 0.000162 0.070300 -0.343320 122 -0.000158 0.062436 -0.336962 123 0.000015 0.070841 -0.337550 124 0.000261 0.063627 -0.333563 125 -0.000251 0.069707 -0.351246 126 0.000150 0.061109 -0.348299 127 0.000021 -0.029284 -0.205164 128 -0.000056 -0.030986 -0.207091 129 0.000038 -0.030187 -0.210079 130 -0.000041 -0.031348 -0.209303 131 -0.000044 -0.028154 -0.196862 132 0.000033 -0.029371 -0.195487 133 0.793648 0.450879 0.186525 134 -0.899966 0.918294 0.488452 ---------------------------------------- Tot 0.158116 -0.563703 -2.190403 ---------------------------------------- Max 1.105399 Res 0.235640 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.105399 constrained Stress-tensor-Voigt (kbar): -17.72 -17.03 -11.89 -0.02 -0.35 -0.14 (Free)E + p*V (eV/cell) -118035.5065 Target enthalpy (eV/cell) -118086.9426 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 0.622 0.029 0.214 0.216 0.201 0.093 0.083 0.113 0.116 0.074 0.080 0.090 0.105 134 2.055 0.645 0.028 0.212 0.211 0.201 0.093 0.087 0.118 0.116 0.071 0.078 0.090 0.105 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.739 1.833 -0.026 1.718 1.670 1.771 -0.099 -0.072 -0.086 0.005 0.008 0.004 0.004 0.009 2 6.797 1.849 -0.033 1.655 1.930 1.669 -0.083 -0.148 -0.073 0.007 0.006 0.004 0.006 0.007 3 6.787 1.844 -0.031 1.638 1.939 1.673 -0.071 -0.148 -0.084 0.006 0.006 0.004 0.006 0.007 4 6.744 1.838 -0.031 1.791 1.670 1.708 -0.099 -0.073 -0.091 0.008 0.006 0.004 0.007 0.006 5 6.787 1.844 -0.031 1.638 1.938 1.673 -0.071 -0.148 -0.084 0.006 0.006 0.004 0.006 0.007 6 6.729 1.838 -0.029 1.779 1.670 1.694 -0.096 -0.071 -0.087 0.009 0.006 0.004 0.007 0.006 7 6.784 1.850 -0.032 1.654 1.927 1.670 -0.073 -0.154 -0.086 0.005 0.006 0.004 0.005 0.006 8 6.789 1.844 -0.031 1.659 1.936 1.654 -0.085 -0.148 -0.069 0.007 0.006 0.004 0.006 0.006 9 6.729 1.826 -0.021 1.716 1.666 1.767 -0.097 -0.073 -0.083 0.005 0.008 0.003 0.004 0.009 10 6.795 1.850 -0.033 1.653 1.930 1.668 -0.083 -0.148 -0.073 0.007 0.006 0.004 0.006 0.007 11 6.782 1.846 -0.031 1.621 1.937 1.682 -0.068 -0.147 -0.086 0.006 0.006 0.004 0.006 0.007 12 6.654 1.756 0.019 1.750 1.685 1.600 -0.072 -0.048 -0.052 0.007 0.004 0.002 0.000 0.004 25 6.795 1.861 -0.042 1.772 1.740 1.737 -0.107 -0.103 -0.095 0.007 0.008 0.006 0.007 0.006 26 6.801 1.860 -0.042 1.742 1.749 1.766 -0.097 -0.105 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.792 1.861 -0.042 1.772 1.738 1.735 -0.107 -0.103 -0.095 0.007 0.008 0.006 0.007 0.006 28 6.802 1.860 -0.043 1.739 1.750 1.768 -0.096 -0.106 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.781 1.859 -0.039 1.789 1.709 1.730 -0.108 -0.098 -0.093 0.006 0.007 0.006 0.007 0.005 30 6.794 1.863 -0.043 1.731 1.740 1.773 -0.094 -0.104 -0.104 0.006 0.007 0.006 0.008 0.006 31 6.808 1.859 -0.042 1.737 1.786 1.743 -0.099 -0.112 -0.097 0.006 0.008 0.005 0.008 0.006 32 6.819 1.879 -0.054 1.805 1.683 1.773 -0.115 -0.083 -0.110 0.007 0.009 0.007 0.008 0.008 33 6.808 1.859 -0.042 1.737 1.786 1.744 -0.099 -0.112 -0.097 0.006 0.008 0.005 0.008 0.006 34 6.804 1.882 -0.053 1.800 1.667 1.770 -0.113 -0.081 -0.109 0.007 0.009 0.007 0.008 0.007 35 6.810 1.859 -0.043 1.734 1.787 1.747 -0.098 -0.113 -0.098 0.006 0.008 0.005 0.007 0.006 36 6.769 1.864 -0.039 1.780 1.684 1.749 -0.103 -0.093 -0.105 0.006 0.007 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.765 1.741 1.771 -0.103 -0.101 -0.105 0.007 0.007 0.006 0.008 0.007 50 6.814 1.855 -0.041 1.765 1.753 1.758 -0.104 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.834 1.856 -0.045 1.781 1.753 1.773 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.771 1.753 1.762 -0.105 -0.103 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.834 1.856 -0.045 1.781 1.752 1.773 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.820 1.854 -0.042 1.771 1.753 1.762 -0.105 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.855 -0.041 1.752 1.761 1.762 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.828 1.857 -0.045 1.776 1.748 1.773 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.753 1.759 1.763 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.827 1.857 -0.044 1.776 1.748 1.773 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.807 1.856 -0.040 1.748 1.757 1.762 -0.100 -0.108 -0.101 0.006 0.007 0.006 0.007 0.007 60 6.836 1.854 -0.043 1.771 1.768 1.775 -0.108 -0.108 -0.108 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.770 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.762 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 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 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.213 0.388 0.227 1.973 1.977 1.975 1.983 1.966 0.007 0.007 0.008 0.004 0.006 0.248 0.240 0.205 14 11.189 0.361 0.234 1.968 1.982 1.974 1.978 1.969 0.006 0.004 0.007 0.007 0.007 0.200 0.238 0.253 15 11.214 0.390 0.226 1.973 1.977 1.974 1.983 1.966 0.007 0.007 0.008 0.004 0.006 0.248 0.240 0.206 16 11.191 0.360 0.235 1.967 1.982 1.974 1.978 1.969 0.006 0.004 0.007 0.007 0.007 0.200 0.239 0.254 17 11.178 0.392 0.215 1.976 1.977 1.973 1.985 1.965 0.008 0.008 0.008 0.003 0.006 0.236 0.234 0.191 18 11.235 0.421 0.233 1.966 1.982 1.974 1.976 1.963 0.007 0.004 0.009 0.009 0.006 0.186 0.241 0.258 19 11.167 0.336 0.233 1.965 1.978 1.974 1.979 1.968 0.007 0.006 0.008 0.006 0.008 0.230 0.237 0.233 20 11.217 0.338 0.356 1.977 1.975 1.948 1.966 1.982 0.005 0.009 0.007 0.008 0.005 0.225 0.208 0.208 21 11.168 0.338 0.233 1.965 1.978 1.974 1.979 1.968 0.007 0.006 0.008 0.006 0.008 0.230 0.237 0.233 22 11.231 0.372 0.338 1.978 1.976 1.948 1.966 1.983 0.005 0.010 0.007 0.008 0.005 0.222 0.210 0.205 23 11.175 0.353 0.224 1.965 1.980 1.974 1.980 1.969 0.008 0.006 0.008 0.005 0.008 0.231 0.233 0.231 24 11.201 0.374 0.226 1.978 1.981 1.973 1.977 1.971 0.006 0.006 0.008 0.006 0.005 0.231 0.242 0.218 37 11.234 0.443 0.184 1.976 1.980 1.974 1.978 1.978 0.005 0.005 0.008 0.006 0.006 0.221 0.230 0.240 38 11.208 0.389 0.210 1.978 1.979 1.977 1.979 1.974 0.005 0.005 0.007 0.005 0.005 0.241 0.228 0.225 39 11.187 0.321 0.258 1.979 1.979 1.971 1.977 1.974 0.004 0.004 0.006 0.006 0.006 0.222 0.240 0.240 40 11.199 0.389 0.209 1.978 1.979 1.975 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.236 0.227 0.224 41 11.187 0.321 0.258 1.979 1.979 1.971 1.977 1.975 0.004 0.004 0.006 0.006 0.006 0.221 0.240 0.240 42 11.200 0.390 0.209 1.978 1.979 1.975 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.236 0.227 0.224 43 11.206 0.399 0.204 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.223 0.224 0.239 44 11.214 0.328 0.262 1.978 1.977 1.971 1.978 1.977 0.005 0.006 0.007 0.005 0.004 0.239 0.247 0.230 45 11.227 0.417 0.199 1.974 1.980 1.977 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.226 0.226 0.243 46 11.159 0.315 0.250 1.973 1.979 1.971 1.981 1.975 0.006 0.005 0.006 0.005 0.006 0.228 0.238 0.221 47 11.205 0.397 0.205 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.224 0.224 0.239 48 11.215 0.327 0.264 1.978 1.977 1.970 1.978 1.977 0.005 0.006 0.007 0.005 0.004 0.238 0.248 0.230 61 11.170 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.233 62 11.182 0.327 0.242 1.976 1.981 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.238 0.231 63 11.169 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 64 11.148 0.310 0.246 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.222 0.230 65 11.170 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 66 11.146 0.309 0.246 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.221 0.230 67 11.182 0.341 0.234 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.234 0.235 0.228 68 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.231 69 11.176 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 70 11.180 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.233 0.232 71 11.176 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 72 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.233 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 0.0311 * Maximum dynamic memory allocated = 373 MB siesta: ============================== Begin CG move = 25 ============================== outcoor: Atomic coordinates (fractional): 0.47870575 0.44765611 0.38130484 2 1 O 0.48310621 0.92090575 0.37875402 2 2 O 0.98380236 0.17080310 0.37683797 2 3 O 1.00892384 0.65724104 0.38226105 2 4 O 0.65134321 0.17034956 0.37692555 2 5 O 0.62686319 0.65918481 0.38210975 2 6 O 0.81731781 0.43007655 0.38142849 2 7 O 0.81815382 0.91268567 0.37800966 2 8 O 0.15581007 0.44757197 0.38232892 2 9 O 0.15149153 0.92088201 0.37875821 2 10 O 0.31781660 0.16877466 0.37768698 2 11 O 0.31448056 0.65542890 0.40363438 2 12 O 0.66316680 0.33300579 0.36817191 3 13 Zn 0.64789328 0.84152947 0.36827298 3 14 Zn 0.97219359 0.33368194 0.36826082 3 15 Zn 0.98727974 0.84109481 0.36828263 3 16 Zn 0.31632503 0.33260620 0.37038393 3 17 Zn 0.31757297 0.84849774 0.36838020 3 18 Zn 0.48595955 0.08657394 0.36678038 3 19 Zn 0.53915238 0.56677069 0.35110697 3 20 Zn 0.14929705 0.08689391 0.36678687 3 21 Zn 0.09929709 0.56955167 0.35072612 3 22 Zn 0.81767206 0.08242748 0.36750230 3 23 Zn 0.81845396 0.59342008 0.37080034 3 24 Zn 0.65042744 0.33813791 0.32548827 2 25 O 0.64979805 0.82918028 0.32554988 2 26 O 0.98460350 0.33820842 0.32557167 2 27 O 0.98575510 0.82882892 0.32554384 2 28 O 0.31792979 0.33895612 0.32798667 2 29 O 0.31750558 0.82819040 0.32500102 2 30 O 0.48511839 0.08248084 0.32272993 2 31 O 0.48793810 0.58006201 0.31456973 2 32 O 0.15030141 0.08223107 0.32274037 2 33 O 0.14745974 0.57896693 0.31374111 2 34 O 0.81772535 0.08089760 0.32296700 2 35 O 0.81647744 0.58645369 0.32891353 2 36 O 0.81747443 0.41689594 0.31000135 3 37 Zn 0.81754259 0.91329557 0.31059003 3 38 Zn 0.15252373 0.40102155 0.30768075 3 39 Zn 0.15080994 0.91316398 0.30961839 3 40 Zn 0.48327195 0.40208123 0.30784071 3 41 Zn 0.48484678 0.91327872 0.30966900 3 42 Zn 0.65182066 0.16495276 0.30966913 3 43 Zn 0.66285423 0.67334099 0.30722805 3 44 Zn 0.31767645 0.16567364 0.31029502 3 45 Zn 0.31876398 0.67166290 0.30759891 3 46 Zn 0.98360419 0.16469031 0.30968267 3 47 Zn 0.97038346 0.67428909 0.30724727 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 0.14969601 0.58533288 0.40008025 1 133 Al 0.48200837 0.58536765 0.39939130 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 -3.8703 D Electric field for dipole correction = -0.000000 0.000000 0.001070 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.2358 -118086.8782 -118086.8917 0.0687 -4.2195 Dipole moment in unit cell = 0.0000 -0.0000 -1.1438 D Electric field for dipole correction = -0.000000 0.000000 0.000316 Ry/Bohr/e siesta: 2 -118088.5774 -118087.0344 -118087.0362 0.9519 -3.8886 Dipole moment in unit cell = 0.0000 -0.0000 -3.6073 D Electric field for dipole correction = -0.000000 0.000000 0.000997 Ry/Bohr/e siesta: 3 -118087.1999 -118086.9130 -118087.0023 0.0497 -4.2071 Dipole moment in unit cell = 0.0000 -0.0000 -2.9663 D Electric field for dipole correction = -0.000000 0.000000 0.000820 Ry/Bohr/e siesta: 4 -118087.1934 -118086.9838 -118086.9891 0.0364 -4.1435 Dipole moment in unit cell = 0.0000 -0.0000 -2.9906 D Electric field for dipole correction = -0.000000 0.000000 0.000827 Ry/Bohr/e siesta: 5 -118087.1910 -118086.9819 -118086.9950 0.0338 -4.1481 Dipole moment in unit cell = 0.0000 -0.0000 -2.9837 D Electric field for dipole correction = -0.000000 0.000000 0.000825 Ry/Bohr/e siesta: 6 -118087.1898 -118086.9852 -118086.9982 0.0331 -4.1513 Dipole moment in unit cell = 0.0000 -0.0000 -2.9005 D Electric field for dipole correction = -0.000000 0.000000 0.000802 Ry/Bohr/e siesta: 7 -118087.1901 -118087.0848 -118087.0978 0.0253 -4.2388 Dipole moment in unit cell = 0.0000 -0.0000 -2.9555 D Electric field for dipole correction = -0.000000 0.000000 0.000817 Ry/Bohr/e siesta: 8 -118087.1916 -118087.0957 -118087.1023 0.0275 -4.2363 Dipole moment in unit cell = 0.0000 -0.0000 -3.2108 D Electric field for dipole correction = -0.000000 0.000000 0.000887 Ry/Bohr/e siesta: 9 -118087.1741 -118087.1424 -118087.1481 0.0055 -4.1733 Dipole moment in unit cell = 0.0000 -0.0000 -3.2342 D Electric field for dipole correction = -0.000000 0.000000 0.000894 Ry/Bohr/e siesta: 10 -118087.1739 -118087.1427 -118087.1541 0.0051 -4.1733 Dipole moment in unit cell = 0.0000 -0.0000 -3.1505 D Electric field for dipole correction = -0.000000 0.000000 0.000871 Ry/Bohr/e siesta: 11 -118087.1715 -118087.1602 -118087.1713 0.0027 -4.1955 Dipole moment in unit cell = 0.0000 -0.0000 -3.1488 D Electric field for dipole correction = -0.000000 0.000000 0.000870 Ry/Bohr/e siesta: 12 -118087.1716 -118087.1604 -118087.1717 0.0031 -4.1964 Dipole moment in unit cell = 0.0000 -0.0000 -3.1987 D Electric field for dipole correction = -0.000000 0.000000 0.000884 Ry/Bohr/e siesta: 13 -118087.1711 -118087.1644 -118087.1757 0.0028 -4.1907 Dipole moment in unit cell = 0.0000 -0.0000 -3.2016 D Electric field for dipole correction = -0.000000 0.000000 0.000885 Ry/Bohr/e siesta: 14 -118087.1711 -118087.1645 -118087.1758 0.0029 -4.1904 Dipole moment in unit cell = 0.0000 -0.0000 -3.1871 D Electric field for dipole correction = -0.000000 0.000000 0.000881 Ry/Bohr/e siesta: 15 -118087.1709 -118087.1672 -118087.1784 0.0008 -4.1900 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: 16 -118087.1709 -118087.1673 -118087.1788 0.0008 -4.1900 Dipole moment in unit cell = 0.0000 -0.0000 -3.1847 D Electric field for dipole correction = -0.000000 0.000000 0.000880 Ry/Bohr/e siesta: 17 -118087.1707 -118087.1694 -118087.1809 0.0003 -4.1891 Dipole moment in unit cell = 0.0000 -0.0000 -3.1848 D Electric field for dipole correction = -0.000000 0.000000 0.000880 Ry/Bohr/e siesta: E_KS(eV) = -118087.1695 siesta: Atomic forces (eV/Ang): 1 0.122521 0.327381 0.177850 2 0.199616 -0.537069 0.196782 3 0.010990 -0.104691 0.113466 4 0.629004 0.177123 0.557620 5 0.003578 -0.080365 0.115939 6 -0.891818 -0.056404 0.785047 7 -0.027271 -0.110034 0.086350 8 -0.108665 -0.183662 0.187135 9 -0.190048 0.261076 -0.162795 10 -0.096576 -0.522222 0.175654 11 -0.022465 0.091228 0.193147 12 0.418943 -0.740382 0.230674 13 0.022198 -0.044118 0.164512 14 0.113683 0.229876 -0.059457 15 0.015442 0.076632 0.168904 16 -0.060070 0.160372 -0.071426 17 0.104303 0.088111 -0.162554 18 -0.053709 0.121030 -0.287381 19 -0.268006 0.330225 0.144268 20 0.401094 -0.469457 -0.485137 21 0.260459 0.253669 0.168334 22 -0.376478 -0.723244 -0.148368 23 0.013911 -0.095624 0.159680 24 -0.119004 -0.170013 0.259053 25 0.039393 0.124470 -0.146449 26 -0.024510 -0.246841 -0.280922 27 0.006028 0.132571 -0.190417 28 0.017352 -0.159675 -0.225366 29 -0.025822 -0.005649 -0.688487 30 0.022089 -0.118215 0.250310 31 -0.102776 -0.122011 -0.080496 32 0.007136 0.081061 0.022963 33 0.115327 -0.113002 -0.075997 34 -0.069785 0.293388 0.314871 35 -0.020194 0.093452 -0.017831 36 0.049454 0.080753 -0.730811 37 0.062862 0.097729 -0.102221 38 0.022299 0.145959 0.031225 39 0.157438 -0.239259 -0.034850 40 0.019048 0.190906 0.043438 41 -0.261359 -0.300076 -0.143311 42 -0.059232 0.186346 0.031231 43 0.018227 -0.043120 -0.156417 44 0.147788 0.082517 -0.385523 45 0.000840 0.062709 -0.034737 46 -0.214795 0.271458 -0.620839 47 -0.015458 -0.002579 -0.103795 48 -0.036691 -0.103989 -0.357084 49 -0.005518 0.241622 0.911821 50 0.000065 -0.264282 0.710620 51 0.043485 -0.202254 -0.179645 52 -0.014244 -0.189982 0.490452 53 -0.040295 -0.169447 -0.080556 54 0.015090 -0.199798 0.502660 55 0.000004 0.199921 0.698710 56 0.289379 0.021375 0.374290 57 -0.003487 0.194994 0.627518 58 -0.323723 0.022653 0.266508 59 -0.002964 0.236923 0.841550 60 0.023930 0.084013 0.054675 61 -0.015909 0.074628 0.117872 62 -0.003984 -0.066787 -0.372455 63 0.004530 0.103870 0.109815 64 -0.109968 0.015664 0.009825 65 0.019967 0.097650 0.112013 66 0.119789 0.013587 0.060616 67 -0.003613 -0.251016 -0.384906 68 -0.001172 0.059449 -0.240220 69 0.006341 -0.256797 -0.255625 70 -0.015737 0.223148 -0.274131 71 0.001903 -0.261243 -0.262455 72 0.020543 0.231621 -0.275463 73 0.001852 -0.008568 -0.026539 74 -0.001543 0.005322 0.108598 75 0.003040 -0.009234 -0.017653 76 0.028028 0.002766 0.122576 77 -0.000459 -0.009412 -0.021286 78 -0.022057 0.001661 0.115949 79 0.001534 0.059221 0.056390 80 0.000160 -0.027866 0.048758 81 -0.011544 0.058513 0.078113 82 0.003633 -0.046841 0.076001 83 0.012683 0.059048 0.084247 84 -0.002104 -0.050132 0.084461 85 0.001448 0.001506 0.085835 86 0.000855 0.072654 0.011233 87 -0.001957 0.014165 0.095964 88 -0.003287 0.081199 0.045036 89 -0.001621 -0.000236 0.093864 90 -0.000513 0.071436 0.016088 91 0.006682 -0.050041 -0.152335 92 0.008713 0.006731 -0.129774 93 0.000485 -0.046833 -0.163954 94 0.001461 0.009905 -0.127743 95 -0.008129 -0.052172 -0.161116 96 -0.010706 0.012099 -0.126697 97 0.000176 0.029929 0.156957 98 0.001008 0.010924 0.184393 99 -0.000542 0.031896 0.160503 100 -0.000339 0.014066 0.184816 101 0.000896 0.030734 0.160260 102 0.000914 0.013602 0.185321 103 0.002151 -0.010811 0.036300 104 0.002071 -0.028615 0.022794 105 -0.000150 -0.010237 0.033939 106 0.000994 -0.027747 0.017213 107 -0.001600 -0.009102 0.035391 108 -0.001878 -0.026961 0.020737 109 -0.001404 -0.168148 -0.166160 110 0.000044 -0.168254 -0.184223 111 0.001354 -0.167203 -0.166489 112 -0.000049 -0.167501 -0.183868 113 -0.001021 -0.165680 -0.167338 114 -0.000928 -0.168200 -0.183970 115 -0.000046 0.057712 -0.207480 116 -0.000023 0.080563 -0.206054 117 -0.000836 0.057404 -0.206255 118 -0.001835 0.078764 -0.207043 119 0.000571 0.054281 -0.206472 120 -0.000011 0.080827 -0.204085 121 0.000206 0.070338 -0.343365 122 -0.000148 0.062407 -0.337000 123 0.000034 0.070865 -0.337530 124 0.000271 0.063583 -0.333583 125 -0.000323 0.069770 -0.351264 126 0.000117 0.061053 -0.348311 127 0.000026 -0.029291 -0.205151 128 -0.000058 -0.030997 -0.207078 129 0.000039 -0.030190 -0.210058 130 -0.000037 -0.031345 -0.209294 131 -0.000050 -0.028154 -0.196847 132 0.000031 -0.029377 -0.195474 133 0.850076 0.296956 -0.015499 134 -0.938238 0.622731 0.182160 ---------------------------------------- Tot -0.121179 -0.656663 -1.613820 ---------------------------------------- Max 0.938238 Res 0.215354 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.938238 constrained Stress-tensor-Voigt (kbar): -17.79 -16.66 -11.45 -0.02 -0.24 -0.14 (Free)E + p*V (eV/cell) -118036.5572 Target enthalpy (eV/cell) -118087.1811 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 0.600 0.030 0.214 0.216 0.196 0.094 0.081 0.116 0.118 0.074 0.083 0.091 0.107 134 2.041 0.629 0.028 0.213 0.211 0.195 0.094 0.084 0.121 0.118 0.071 0.081 0.090 0.106 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.733 1.832 -0.025 1.712 1.669 1.768 -0.096 -0.071 -0.085 0.005 0.008 0.004 0.004 0.009 2 6.795 1.851 -0.033 1.654 1.926 1.669 -0.083 -0.147 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.791 1.843 -0.031 1.636 1.936 1.682 -0.071 -0.148 -0.085 0.006 0.006 0.004 0.006 0.007 4 6.749 1.837 -0.031 1.794 1.675 1.709 -0.100 -0.075 -0.091 0.008 0.006 0.004 0.007 0.006 5 6.791 1.843 -0.031 1.635 1.936 1.683 -0.071 -0.148 -0.085 0.006 0.006 0.004 0.006 0.007 6 6.734 1.837 -0.029 1.783 1.675 1.695 -0.097 -0.073 -0.087 0.008 0.006 0.004 0.007 0.006 7 6.783 1.851 -0.032 1.653 1.920 1.675 -0.073 -0.153 -0.086 0.005 0.006 0.004 0.006 0.006 8 6.790 1.845 -0.031 1.661 1.932 1.657 -0.085 -0.147 -0.070 0.007 0.006 0.004 0.006 0.006 9 6.727 1.826 -0.021 1.714 1.667 1.765 -0.095 -0.073 -0.083 0.005 0.008 0.003 0.004 0.008 10 6.794 1.851 -0.033 1.653 1.926 1.669 -0.083 -0.147 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.785 1.847 -0.032 1.619 1.933 1.690 -0.068 -0.147 -0.086 0.006 0.006 0.004 0.006 0.007 12 6.663 1.749 0.021 1.749 1.701 1.601 -0.070 -0.051 -0.054 0.006 0.004 0.002 0.000 0.004 25 6.794 1.862 -0.042 1.770 1.739 1.737 -0.107 -0.103 -0.095 0.007 0.008 0.006 0.007 0.006 26 6.798 1.860 -0.042 1.740 1.746 1.765 -0.097 -0.105 -0.104 0.006 0.007 0.006 0.008 0.006 27 6.791 1.862 -0.042 1.770 1.737 1.735 -0.107 -0.103 -0.095 0.007 0.008 0.006 0.007 0.006 28 6.798 1.861 -0.042 1.737 1.747 1.767 -0.096 -0.105 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.781 1.860 -0.039 1.790 1.709 1.729 -0.108 -0.098 -0.093 0.006 0.007 0.006 0.007 0.005 30 6.793 1.863 -0.043 1.729 1.737 1.774 -0.093 -0.103 -0.104 0.006 0.007 0.006 0.008 0.006 31 6.806 1.859 -0.042 1.735 1.785 1.743 -0.099 -0.112 -0.097 0.006 0.008 0.005 0.008 0.006 32 6.819 1.880 -0.055 1.804 1.689 1.769 -0.116 -0.083 -0.110 0.008 0.009 0.007 0.008 0.008 33 6.806 1.859 -0.042 1.735 1.785 1.744 -0.099 -0.112 -0.097 0.006 0.008 0.005 0.008 0.006 34 6.806 1.884 -0.054 1.801 1.672 1.767 -0.113 -0.080 -0.109 0.007 0.009 0.007 0.008 0.007 35 6.808 1.860 -0.043 1.731 1.787 1.747 -0.097 -0.112 -0.098 0.006 0.008 0.005 0.007 0.006 36 6.767 1.866 -0.040 1.782 1.685 1.743 -0.102 -0.094 -0.105 0.006 0.007 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.765 1.739 1.771 -0.103 -0.101 -0.105 0.007 0.007 0.006 0.007 0.007 50 6.813 1.855 -0.041 1.765 1.753 1.757 -0.104 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.834 1.857 -0.045 1.781 1.752 1.773 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.771 1.753 1.762 -0.105 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.834 1.856 -0.045 1.781 1.752 1.773 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.820 1.855 -0.042 1.771 1.753 1.762 -0.105 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.752 1.760 1.762 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.827 1.857 -0.045 1.776 1.748 1.773 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.753 1.759 1.764 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.827 1.857 -0.045 1.776 1.747 1.773 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.806 1.856 -0.040 1.748 1.757 1.761 -0.099 -0.108 -0.101 0.006 0.007 0.006 0.007 0.007 60 6.836 1.854 -0.043 1.771 1.768 1.775 -0.107 -0.109 -0.108 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.770 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.762 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 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 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.216 0.387 0.231 1.973 1.977 1.975 1.983 1.966 0.007 0.007 0.008 0.004 0.005 0.249 0.240 0.205 14 11.190 0.361 0.235 1.969 1.982 1.974 1.978 1.969 0.006 0.004 0.007 0.007 0.007 0.200 0.238 0.254 15 11.217 0.389 0.229 1.973 1.977 1.975 1.983 1.966 0.007 0.007 0.008 0.004 0.005 0.249 0.240 0.206 16 11.192 0.360 0.236 1.968 1.982 1.974 1.978 1.969 0.006 0.004 0.007 0.007 0.007 0.200 0.239 0.255 17 11.180 0.400 0.211 1.976 1.978 1.973 1.986 1.965 0.009 0.008 0.008 0.003 0.006 0.236 0.232 0.191 18 11.239 0.424 0.235 1.967 1.982 1.974 1.976 1.963 0.007 0.004 0.009 0.009 0.005 0.184 0.241 0.260 19 11.169 0.336 0.233 1.967 1.978 1.974 1.979 1.968 0.007 0.005 0.008 0.006 0.008 0.230 0.236 0.234 20 11.215 0.323 0.359 1.977 1.975 1.949 1.966 1.983 0.005 0.009 0.007 0.007 0.005 0.228 0.209 0.212 21 11.170 0.338 0.232 1.967 1.978 1.974 1.979 1.968 0.007 0.005 0.008 0.006 0.008 0.230 0.236 0.234 22 11.227 0.358 0.342 1.979 1.976 1.949 1.966 1.983 0.005 0.010 0.007 0.008 0.004 0.225 0.209 0.208 23 11.176 0.352 0.225 1.967 1.980 1.974 1.981 1.969 0.008 0.005 0.008 0.005 0.008 0.232 0.233 0.231 24 11.197 0.364 0.231 1.977 1.981 1.974 1.976 1.971 0.006 0.006 0.008 0.005 0.005 0.232 0.241 0.219 37 11.239 0.449 0.182 1.976 1.980 1.974 1.978 1.978 0.005 0.005 0.008 0.006 0.006 0.221 0.231 0.240 38 11.211 0.393 0.209 1.978 1.979 1.977 1.979 1.974 0.005 0.005 0.007 0.005 0.005 0.241 0.228 0.225 39 11.189 0.320 0.260 1.980 1.979 1.971 1.977 1.974 0.004 0.004 0.006 0.006 0.006 0.222 0.241 0.240 40 11.201 0.392 0.207 1.978 1.979 1.975 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.236 0.227 0.224 41 11.188 0.319 0.260 1.979 1.979 1.971 1.977 1.975 0.004 0.004 0.006 0.006 0.006 0.221 0.240 0.240 42 11.203 0.393 0.207 1.978 1.979 1.975 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.236 0.227 0.224 43 11.208 0.403 0.202 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.223 0.224 0.239 44 11.216 0.324 0.266 1.978 1.977 1.970 1.978 1.977 0.005 0.006 0.007 0.005 0.004 0.239 0.249 0.230 45 11.231 0.422 0.197 1.974 1.980 1.977 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.226 0.226 0.243 46 11.161 0.323 0.246 1.973 1.979 1.971 1.981 1.975 0.006 0.005 0.006 0.005 0.006 0.227 0.237 0.221 47 11.207 0.401 0.203 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.223 0.224 0.239 48 11.218 0.324 0.268 1.978 1.977 1.970 1.978 1.977 0.005 0.006 0.007 0.005 0.004 0.239 0.250 0.230 61 11.170 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.233 62 11.182 0.327 0.242 1.976 1.981 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.238 0.231 63 11.169 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 64 11.147 0.310 0.246 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.222 0.230 65 11.170 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 66 11.145 0.309 0.246 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.221 0.230 67 11.183 0.341 0.234 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.234 0.235 0.228 68 11.180 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.232 0.231 69 11.176 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 70 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.233 0.232 71 11.176 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 72 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.233 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 376 MB siesta: ============================== Begin CG move = 26 ============================== outcoor: Atomic coordinates (fractional): 0.47928650 0.44889816 0.38100245 2 1 O 0.48312254 0.92086053 0.37922233 2 2 O 0.98344897 0.17045480 0.37697384 2 3 O 1.00806829 0.65690120 0.38215093 2 4 O 0.65166219 0.16994189 0.37706984 2 5 O 0.62783232 0.65888127 0.38209585 2 6 O 0.81725732 0.43048158 0.38197357 2 7 O 0.81801227 0.91258983 0.37851363 2 8 O 0.15518392 0.44892730 0.38204509 2 9 O 0.15157960 0.92078633 0.37920088 2 10 O 0.31783076 0.16759531 0.37798317 2 11 O 0.31446979 0.65423259 0.40570516 2 12 O 0.66570739 0.33223160 0.36819953 3 13 Zn 0.64766048 0.84232117 0.36855009 3 14 Zn 0.96976355 0.33316996 0.36832372 3 15 Zn 0.98764741 0.84174315 0.36855968 3 16 Zn 0.31623555 0.33175940 0.37058831 3 17 Zn 0.31729810 0.84873859 0.36862425 3 18 Zn 0.48608429 0.08704049 0.36693478 3 19 Zn 0.54685902 0.56409077 0.35037837 3 20 Zn 0.14914502 0.08731062 0.36694461 3 21 Zn 0.09211872 0.56695798 0.34983113 3 22 Zn 0.81770447 0.08155066 0.36783558 3 23 Zn 0.81821676 0.59385381 0.37134410 3 24 Zn 0.65054005 0.33893757 0.32560222 2 25 O 0.64974015 0.82960477 0.32579610 2 26 O 0.98443874 0.33898994 0.32569610 2 27 O 0.98586374 0.82937765 0.32582339 2 28 O 0.31799937 0.33958061 0.32814883 2 29 O 0.31748012 0.82803610 0.32518598 2 30 O 0.48524620 0.08260886 0.32282269 2 31 O 0.48867884 0.58034196 0.31431080 2 32 O 0.15019014 0.08234130 0.32282666 2 33 O 0.14646805 0.57928862 0.31342955 2 34 O 0.81770783 0.08096811 0.32310815 2 35 O 0.81632005 0.58709391 0.32920837 2 36 O 0.81754838 0.41782496 0.31001317 3 37 Zn 0.81750544 0.91354112 0.31073148 3 38 Zn 0.15287196 0.40093384 0.30769656 3 39 Zn 0.15099252 0.91352304 0.30962547 3 40 Zn 0.48280249 0.40216768 0.30785029 3 41 Zn 0.48467354 0.91363310 0.30968103 3 42 Zn 0.65201565 0.16514074 0.30968801 3 43 Zn 0.66289735 0.67385401 0.30727285 3 44 Zn 0.31767222 0.16609869 0.31042856 3 45 Zn 0.31853507 0.67191216 0.30771380 3 46 Zn 0.98341745 0.16485430 0.30969550 3 47 Zn 0.97002389 0.67485441 0.30720905 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 0.14992827 0.58682062 0.39976445 1 133 Al 0.48172649 0.58733778 0.39919403 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 -3.8331 D Electric field for dipole correction = -0.000000 0.000000 0.001059 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.3555 -118086.9810 -118086.9926 0.0452 -4.2179 Dipole moment in unit cell = 0.0000 -0.0000 -2.7642 D Electric field for dipole correction = -0.000000 0.000000 0.000764 Ry/Bohr/e siesta: 2 -118087.6468 -118087.2415 -118087.2432 0.3562 -3.9428 Dipole moment in unit cell = 0.0000 -0.0000 -3.6861 D Electric field for dipole correction = -0.000000 0.000000 0.001019 Ry/Bohr/e siesta: 3 -118087.3277 -118087.0339 -118087.0983 0.0287 -4.1858 Dipole moment in unit cell = 0.0000 -0.0000 -3.3984 D Electric field for dipole correction = -0.000000 0.000000 0.000939 Ry/Bohr/e siesta: 4 -118087.3224 -118087.1269 -118087.1312 0.0298 -4.1164 Dipole moment in unit cell = 0.0000 -0.0000 -3.3955 D Electric field for dipole correction = -0.000000 0.000000 0.000939 Ry/Bohr/e siesta: 5 -118087.3229 -118087.1275 -118087.1408 0.0306 -4.1153 Dipole moment in unit cell = 0.0000 -0.0000 -3.3599 D Electric field for dipole correction = -0.000000 0.000000 0.000929 Ry/Bohr/e siesta: 6 -118087.3199 -118087.2249 -118087.2381 0.0117 -4.1664 Dipole moment in unit cell = 0.0000 -0.0000 -3.3513 D Electric field for dipole correction = -0.000000 0.000000 0.000926 Ry/Bohr/e siesta: 7 -118087.3249 -118087.2533 -118087.2588 0.0161 -4.1746 Dipole moment in unit cell = 0.0000 -0.0000 -3.4479 D Electric field for dipole correction = -0.000000 0.000000 0.000953 Ry/Bohr/e siesta: 8 -118087.3142 -118087.2875 -118087.2914 0.0043 -4.1486 Dipole moment in unit cell = 0.0000 -0.0000 -3.4767 D Electric field for dipole correction = -0.000000 0.000000 0.000961 Ry/Bohr/e siesta: 9 -118087.3132 -118087.2898 -118087.2972 0.0036 -4.1463 Dipole moment in unit cell = 0.0000 -0.0000 -3.4274 D Electric field for dipole correction = -0.000000 0.000000 0.000947 Ry/Bohr/e siesta: 10 -118087.3129 -118087.3012 -118087.3090 0.0037 -4.1648 Dipole moment in unit cell = 0.0000 -0.0000 -3.4278 D Electric field for dipole correction = -0.000000 0.000000 0.000947 Ry/Bohr/e siesta: 11 -118087.3128 -118087.3019 -118087.3091 0.0036 -4.1650 Dipole moment in unit cell = 0.0000 -0.0000 -3.4857 D Electric field for dipole correction = -0.000000 0.000000 0.000963 Ry/Bohr/e siesta: 12 -118087.3123 -118087.3059 -118087.3132 0.0028 -4.1576 Dipole moment in unit cell = 0.0000 -0.0000 -3.4830 D Electric field for dipole correction = -0.000000 0.000000 0.000963 Ry/Bohr/e siesta: 13 -118087.3123 -118087.3062 -118087.3135 0.0025 -4.1574 Dipole moment in unit cell = 0.0000 -0.0000 -3.4669 D Electric field for dipole correction = -0.000000 0.000000 0.000958 Ry/Bohr/e siesta: 14 -118087.3121 -118087.3084 -118087.3158 0.0015 -4.1580 Dipole moment in unit cell = 0.0000 -0.0000 -3.4687 D Electric field for dipole correction = -0.000000 0.000000 0.000959 Ry/Bohr/e siesta: 15 -118087.3121 -118087.3087 -118087.3164 0.0014 -4.1577 Dipole moment in unit cell = 0.0000 -0.0000 -3.4673 D Electric field for dipole correction = -0.000000 0.000000 0.000958 Ry/Bohr/e siesta: 16 -118087.3120 -118087.3107 -118087.3183 0.0007 -4.1565 Dipole moment in unit cell = 0.0000 -0.0000 -3.4654 D Electric field for dipole correction = -0.000000 0.000000 0.000958 Ry/Bohr/e siesta: 17 -118087.3119 -118087.3109 -118087.3187 0.0005 -4.1566 Dipole moment in unit cell = 0.0000 -0.0000 -3.4647 D Electric field for dipole correction = -0.000000 0.000000 0.000958 Ry/Bohr/e siesta: E_KS(eV) = -118087.3114 siesta: Atomic forces (eV/Ang): 1 0.099547 0.414473 0.188345 2 0.104547 -0.514857 0.182026 3 0.014974 -0.025495 0.110102 4 0.696803 0.265572 0.514307 5 0.009361 -0.021114 0.120177 6 -0.971035 0.056220 0.752738 7 -0.031012 -0.110052 0.057979 8 -0.051760 -0.267061 0.128958 9 -0.155301 0.222411 -0.194536 10 -0.078333 -0.461119 0.186522 11 -0.033446 0.257274 0.163933 12 0.394823 -0.732159 0.006611 13 -0.061607 -0.158343 0.220677 14 0.150407 0.268500 -0.020147 15 0.109698 -0.052289 0.221874 16 -0.141076 0.190749 -0.012041 17 0.116881 0.090482 -0.092103 18 0.054730 0.190536 -0.251608 19 -0.252476 0.175582 0.184764 20 0.474951 -0.807509 0.158664 21 0.253704 0.120797 0.200905 22 -0.475457 -0.585645 0.362834 23 0.007513 -0.139393 0.033122 24 -0.094771 -0.123152 0.359363 25 0.054259 0.137362 -0.170645 26 -0.026201 -0.271198 -0.343384 27 -0.000021 0.145146 -0.206157 28 0.010014 -0.228990 -0.318886 29 -0.044527 -0.072677 -0.721900 30 0.023191 -0.056382 0.242411 31 -0.113582 -0.085647 -0.093657 32 -0.085237 0.082995 -0.048172 33 0.122638 -0.072526 -0.085433 34 0.034393 0.287358 0.141233 35 -0.016050 0.137979 -0.029875 36 0.058933 0.001436 -0.671835 37 0.038105 0.163264 -0.138531 38 0.028588 0.099913 0.031382 39 0.160967 -0.241298 -0.060483 40 0.000442 0.132686 0.072000 41 -0.241359 -0.310595 -0.153220 42 -0.041136 0.125776 0.059895 43 -0.007137 -0.053455 -0.133538 44 0.155116 0.230666 -0.484520 45 0.004269 0.097258 0.010712 46 -0.162845 0.183772 -0.618540 47 0.000218 -0.027018 -0.081865 48 -0.079791 0.104589 -0.383144 49 -0.003092 0.249079 0.935103 50 0.001890 -0.265225 0.739680 51 0.040806 -0.223130 -0.171298 52 -0.014931 -0.190061 0.500963 53 -0.038685 -0.189861 -0.081651 54 0.014039 -0.198182 0.514294 55 0.004331 0.206897 0.713427 56 0.315133 0.032162 0.388333 57 -0.006787 0.202745 0.643355 58 -0.348001 0.034758 0.260787 59 -0.003920 0.238280 0.859253 60 0.020364 0.088581 0.085062 61 -0.017058 0.065995 0.119076 62 -0.011273 -0.057878 -0.381962 63 -0.002374 0.106352 0.113293 64 -0.115594 0.020322 0.031595 65 0.028062 0.100596 0.114621 66 0.130975 0.015858 0.076917 67 -0.001878 -0.255240 -0.387048 68 0.000446 0.048933 -0.238320 69 0.014789 -0.256649 -0.259090 70 -0.021679 0.229341 -0.275775 71 -0.008447 -0.260821 -0.263448 72 0.025238 0.231028 -0.273139 73 0.002214 -0.006972 -0.025657 74 -0.000490 0.003504 0.109731 75 0.004329 -0.009081 -0.017699 76 0.029527 0.002015 0.120598 77 -0.002069 -0.009409 -0.020869 78 -0.024767 0.001126 0.116252 79 0.001134 0.059752 0.053028 80 -0.000228 -0.026552 0.047155 81 -0.013294 0.058605 0.080716 82 0.004474 -0.047112 0.075747 83 0.014885 0.059117 0.086294 84 -0.002512 -0.049484 0.082493 85 0.001885 0.000738 0.084843 86 0.001148 0.073195 0.010457 87 -0.001716 0.015122 0.097494 88 -0.002513 0.081535 0.047291 89 -0.002302 -0.000907 0.093186 90 -0.001571 0.072224 0.016974 91 0.008506 -0.050089 -0.152088 92 0.009262 0.006201 -0.129722 93 0.000221 -0.046388 -0.165430 94 0.000835 0.008986 -0.126922 95 -0.009694 -0.051555 -0.160384 96 -0.010639 0.011470 -0.126299 97 0.000110 0.029808 0.156603 98 0.000814 0.010769 0.184063 99 -0.000672 0.032127 0.160778 100 -0.000458 0.013981 0.184785 101 0.001101 0.030938 0.160415 102 0.001197 0.013442 0.184974 103 0.002229 -0.010948 0.036568 104 0.002204 -0.028436 0.022698 105 0.000123 -0.010380 0.033631 106 0.001032 -0.027646 0.016706 107 -0.001900 -0.009173 0.035325 108 -0.002024 -0.026854 0.020442 109 -0.001595 -0.168351 -0.166061 110 0.000047 -0.168194 -0.183990 111 0.001608 -0.167339 -0.166423 112 0.000076 -0.167387 -0.183796 113 -0.001085 -0.165817 -0.167359 114 -0.001048 -0.167960 -0.183939 115 0.000063 0.057701 -0.207585 116 0.000047 0.080602 -0.205974 117 -0.001036 0.057405 -0.206294 118 -0.001987 0.078752 -0.206817 119 0.000665 0.054186 -0.206181 120 0.000073 0.080867 -0.203862 121 0.000242 0.070362 -0.343380 122 -0.000150 0.062380 -0.337030 123 0.000042 0.070894 -0.337467 124 0.000297 0.063580 -0.333597 125 -0.000406 0.069799 -0.351255 126 0.000081 0.061032 -0.348346 127 0.000030 -0.029299 -0.205160 128 -0.000062 -0.031004 -0.207089 129 0.000040 -0.030191 -0.210060 130 -0.000033 -0.031334 -0.209309 131 -0.000055 -0.028153 -0.196854 132 0.000029 -0.029377 -0.195483 133 0.952661 0.157436 -0.160688 134 -1.009490 0.343863 -0.071844 ---------------------------------------- Tot -0.033297 -0.963172 -1.240323 ---------------------------------------- Max 1.009490 Res 0.219635 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.009490 constrained Stress-tensor-Voigt (kbar): -17.78 -16.29 -10.82 0.00 -0.08 -0.15 (Free)E + p*V (eV/cell) -118037.8149 Target enthalpy (eV/cell) -118087.3193 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 2.005 0.584 0.030 0.214 0.215 0.190 0.094 0.078 0.119 0.120 0.074 0.086 0.091 0.108 134 2.031 0.617 0.028 0.214 0.211 0.189 0.095 0.081 0.124 0.119 0.071 0.084 0.090 0.108 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.726 1.830 -0.023 1.706 1.669 1.764 -0.094 -0.071 -0.084 0.005 0.008 0.004 0.004 0.009 2 6.792 1.852 -0.033 1.653 1.922 1.669 -0.083 -0.147 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.793 1.842 -0.031 1.634 1.934 1.690 -0.071 -0.148 -0.085 0.006 0.006 0.004 0.006 0.007 4 6.753 1.835 -0.031 1.797 1.681 1.709 -0.101 -0.077 -0.091 0.008 0.006 0.004 0.007 0.006 5 6.793 1.843 -0.031 1.633 1.933 1.691 -0.070 -0.148 -0.085 0.006 0.006 0.004 0.006 0.007 6 6.739 1.835 -0.029 1.786 1.681 1.695 -0.098 -0.075 -0.087 0.008 0.006 0.004 0.007 0.006 7 6.781 1.853 -0.032 1.652 1.911 1.679 -0.073 -0.151 -0.086 0.005 0.006 0.004 0.006 0.006 8 6.791 1.845 -0.032 1.663 1.927 1.660 -0.085 -0.147 -0.070 0.007 0.006 0.004 0.006 0.006 9 6.725 1.825 -0.020 1.712 1.668 1.761 -0.094 -0.073 -0.082 0.005 0.008 0.003 0.004 0.008 10 6.792 1.852 -0.033 1.653 1.922 1.670 -0.083 -0.147 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.787 1.847 -0.032 1.618 1.929 1.697 -0.068 -0.147 -0.086 0.006 0.006 0.004 0.006 0.007 12 6.666 1.742 0.025 1.746 1.717 1.596 -0.067 -0.055 -0.053 0.006 0.004 0.003 0.001 0.003 25 6.792 1.864 -0.043 1.768 1.738 1.738 -0.107 -0.103 -0.095 0.007 0.008 0.006 0.007 0.006 26 6.795 1.860 -0.042 1.739 1.744 1.765 -0.096 -0.104 -0.103 0.006 0.007 0.006 0.008 0.006 27 6.789 1.863 -0.042 1.768 1.736 1.735 -0.107 -0.102 -0.095 0.007 0.008 0.006 0.007 0.006 28 6.795 1.861 -0.042 1.736 1.744 1.767 -0.096 -0.104 -0.104 0.006 0.007 0.006 0.008 0.006 29 6.780 1.860 -0.039 1.790 1.709 1.727 -0.108 -0.098 -0.092 0.006 0.007 0.006 0.007 0.005 30 6.791 1.864 -0.043 1.727 1.735 1.774 -0.092 -0.103 -0.104 0.006 0.007 0.006 0.008 0.006 31 6.805 1.859 -0.042 1.733 1.784 1.743 -0.098 -0.112 -0.097 0.006 0.008 0.005 0.008 0.006 32 6.819 1.881 -0.055 1.803 1.696 1.763 -0.115 -0.084 -0.110 0.008 0.009 0.007 0.008 0.008 33 6.805 1.859 -0.042 1.733 1.784 1.744 -0.098 -0.112 -0.097 0.006 0.008 0.005 0.008 0.006 34 6.808 1.885 -0.056 1.800 1.678 1.763 -0.114 -0.080 -0.109 0.007 0.009 0.007 0.008 0.008 35 6.806 1.860 -0.042 1.729 1.786 1.746 -0.096 -0.112 -0.097 0.006 0.008 0.005 0.007 0.006 36 6.765 1.870 -0.041 1.783 1.686 1.736 -0.102 -0.095 -0.104 0.006 0.007 0.006 0.007 0.007 49 6.813 1.855 -0.041 1.765 1.738 1.772 -0.103 -0.101 -0.105 0.007 0.007 0.006 0.007 0.007 50 6.812 1.855 -0.041 1.764 1.753 1.756 -0.103 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.834 1.857 -0.045 1.782 1.752 1.772 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.771 1.752 1.762 -0.105 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.833 1.856 -0.045 1.782 1.751 1.772 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.820 1.855 -0.042 1.771 1.752 1.762 -0.105 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.752 1.759 1.763 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.826 1.857 -0.045 1.775 1.747 1.772 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.753 1.758 1.764 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.827 1.858 -0.045 1.776 1.746 1.773 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.805 1.856 -0.040 1.747 1.757 1.761 -0.099 -0.108 -0.101 0.006 0.007 0.006 0.007 0.007 60 6.835 1.854 -0.043 1.770 1.768 1.774 -0.107 -0.109 -0.108 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.762 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 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 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.219 0.386 0.234 1.972 1.976 1.975 1.982 1.967 0.007 0.007 0.008 0.004 0.005 0.250 0.240 0.205 14 11.191 0.361 0.236 1.969 1.982 1.974 1.978 1.969 0.006 0.004 0.007 0.007 0.007 0.200 0.238 0.254 15 11.220 0.388 0.232 1.973 1.976 1.975 1.982 1.967 0.007 0.007 0.008 0.004 0.005 0.250 0.240 0.206 16 11.192 0.360 0.236 1.969 1.982 1.974 1.978 1.969 0.006 0.004 0.007 0.007 0.007 0.200 0.239 0.255 17 11.182 0.407 0.208 1.976 1.978 1.973 1.986 1.965 0.009 0.008 0.007 0.003 0.006 0.236 0.229 0.190 18 11.243 0.427 0.237 1.967 1.982 1.975 1.975 1.962 0.007 0.004 0.009 0.009 0.005 0.182 0.241 0.261 19 11.171 0.336 0.233 1.969 1.978 1.974 1.979 1.969 0.007 0.005 0.007 0.006 0.007 0.229 0.236 0.235 20 11.214 0.310 0.360 1.977 1.976 1.952 1.967 1.983 0.005 0.009 0.007 0.007 0.004 0.231 0.211 0.216 21 11.172 0.338 0.232 1.969 1.978 1.974 1.979 1.969 0.007 0.005 0.007 0.006 0.007 0.229 0.235 0.235 22 11.226 0.345 0.344 1.979 1.976 1.950 1.966 1.984 0.005 0.010 0.007 0.008 0.004 0.227 0.210 0.211 23 11.177 0.350 0.226 1.969 1.980 1.974 1.982 1.969 0.007 0.005 0.007 0.005 0.008 0.232 0.232 0.232 24 11.192 0.354 0.236 1.977 1.981 1.974 1.976 1.971 0.006 0.006 0.008 0.005 0.006 0.233 0.239 0.220 37 11.243 0.454 0.180 1.977 1.979 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.221 0.232 0.241 38 11.214 0.396 0.208 1.978 1.979 1.977 1.979 1.974 0.005 0.005 0.007 0.005 0.005 0.242 0.228 0.226 39 11.190 0.318 0.262 1.980 1.978 1.971 1.977 1.974 0.004 0.004 0.006 0.006 0.006 0.222 0.242 0.240 40 11.203 0.396 0.206 1.978 1.979 1.975 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.236 0.227 0.224 41 11.188 0.317 0.262 1.979 1.979 1.971 1.977 1.975 0.004 0.004 0.006 0.006 0.006 0.222 0.241 0.240 42 11.205 0.397 0.205 1.978 1.979 1.975 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.236 0.227 0.224 43 11.210 0.407 0.201 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.005 0.006 0.222 0.224 0.240 44 11.219 0.321 0.270 1.978 1.977 1.970 1.978 1.977 0.005 0.006 0.007 0.005 0.004 0.240 0.250 0.231 45 11.235 0.426 0.195 1.974 1.980 1.977 1.979 1.978 0.005 0.005 0.007 0.006 0.006 0.226 0.226 0.244 46 11.163 0.331 0.241 1.973 1.978 1.971 1.981 1.975 0.006 0.005 0.006 0.005 0.006 0.226 0.236 0.221 47 11.209 0.405 0.202 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.005 0.006 0.222 0.224 0.240 48 11.221 0.321 0.272 1.978 1.976 1.970 1.978 1.977 0.006 0.006 0.007 0.005 0.004 0.240 0.252 0.230 61 11.171 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 62 11.182 0.327 0.242 1.976 1.981 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.238 0.232 63 11.169 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 64 11.147 0.310 0.246 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.221 0.230 65 11.170 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 66 11.145 0.309 0.245 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.221 0.229 67 11.183 0.341 0.234 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.234 0.235 0.228 68 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.232 0.231 69 11.176 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 70 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.233 0.232 71 11.176 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 72 11.180 0.345 0.230 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.233 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 378 MB siesta: ============================== Begin CG move = 27 ============================== outcoor: Atomic coordinates (fractional): 0.47986725 0.45014020 0.38070006 2 1 O 0.48313886 0.92081531 0.37969063 2 2 O 0.98309558 0.17010649 0.37710971 2 3 O 1.00721275 0.65656135 0.38204081 2 4 O 0.65198116 0.16953421 0.37721414 2 5 O 0.62880146 0.65857772 0.38208195 2 6 O 0.81719683 0.43088662 0.38251864 2 7 O 0.81787072 0.91249399 0.37901761 2 8 O 0.15455776 0.45028264 0.38176125 2 9 O 0.15166767 0.92069065 0.37964356 2 10 O 0.31784492 0.16641597 0.37827936 2 11 O 0.31445903 0.65303628 0.40777593 2 12 O 0.66824798 0.33145740 0.36822715 3 13 Zn 0.64742768 0.84311288 0.36882720 3 14 Zn 0.96733351 0.33265798 0.36838662 3 15 Zn 0.98801508 0.84239148 0.36883672 3 16 Zn 0.31614606 0.33091260 0.37079269 3 17 Zn 0.31702323 0.84897944 0.36886830 3 18 Zn 0.48620902 0.08750705 0.36708919 3 19 Zn 0.55456567 0.56141084 0.34964977 3 20 Zn 0.14899300 0.08772733 0.36710236 3 21 Zn 0.08494036 0.56436428 0.34893615 3 22 Zn 0.81773688 0.08067383 0.36816886 3 23 Zn 0.81797955 0.59428754 0.37188785 3 24 Zn 0.65065266 0.33973724 0.32571616 2 25 O 0.64968224 0.83002926 0.32604232 2 26 O 0.98427398 0.33977145 0.32582053 2 27 O 0.98597238 0.82992638 0.32610295 2 28 O 0.31806895 0.34020510 0.32831099 2 29 O 0.31745465 0.82788179 0.32537094 2 30 O 0.48537400 0.08273688 0.32291546 2 31 O 0.48941958 0.58062191 0.31405187 2 32 O 0.15007886 0.08245153 0.32291295 2 33 O 0.14547635 0.57961030 0.31311800 2 34 O 0.81769030 0.08103863 0.32324931 2 35 O 0.81616265 0.58773412 0.32950321 2 36 O 0.81762232 0.41875399 0.31002500 3 37 Zn 0.81746829 0.91378667 0.31087293 3 38 Zn 0.15322018 0.40084614 0.30771237 3 39 Zn 0.15117510 0.91388209 0.30963254 3 40 Zn 0.48233303 0.40225413 0.30785986 3 41 Zn 0.48450030 0.91398748 0.30969305 3 42 Zn 0.65221064 0.16532871 0.30970689 3 43 Zn 0.66294048 0.67436702 0.30731764 3 44 Zn 0.31766799 0.16652373 0.31056211 3 45 Zn 0.31830616 0.67216142 0.30782869 3 46 Zn 0.98323071 0.16501828 0.30970833 3 47 Zn 0.96966431 0.67541973 0.30717082 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 0.15016054 0.58830836 0.39944865 1 133 Al 0.48144461 0.58930790 0.39899676 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 -3.8394 D Electric field for dipole correction = -0.000000 0.000000 0.001061 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.4165 -118087.0245 -118087.0324 0.0355 -4.2275 Dipole moment in unit cell = 0.0000 -0.0000 -4.4071 D Electric field for dipole correction = -0.000000 0.000000 0.001218 Ry/Bohr/e siesta: 2 -118087.5116 -118087.3327 -118087.3343 0.0655 -3.8754 Dipole moment in unit cell = 0.0000 -0.0000 -4.0541 D Electric field for dipole correction = -0.000000 0.000000 0.001121 Ry/Bohr/e siesta: 3 -118087.3882 -118087.1676 -118087.1808 0.0214 -4.0973 Dipole moment in unit cell = 0.0000 -0.0000 -4.1025 D Electric field for dipole correction = -0.000000 0.000000 0.001134 Ry/Bohr/e siesta: 4 -118087.3937 -118087.2086 -118087.2137 0.0169 -4.0619 Dipole moment in unit cell = 0.0000 -0.0000 -3.6585 D Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e siesta: 5 -118087.3900 -118087.3393 -118087.3461 0.0068 -4.1440 Dipole moment in unit cell = 0.0000 -0.0000 -3.6541 D Electric field for dipole correction = -0.000000 0.000000 0.001010 Ry/Bohr/e siesta: 6 -118087.3901 -118087.3448 -118087.3482 0.0065 -4.1443 Dipole moment in unit cell = 0.0000 -0.0000 -3.8042 D Electric field for dipole correction = -0.000000 0.000000 0.001051 Ry/Bohr/e siesta: 7 -118087.3847 -118087.3702 -118087.3737 0.0023 -4.1293 Dipole moment in unit cell = 0.0000 -0.0000 -3.8009 D Electric field for dipole correction = -0.000000 0.000000 0.001051 Ry/Bohr/e siesta: 8 -118087.3850 -118087.3748 -118087.3796 0.0016 -4.1366 Dipole moment in unit cell = 0.0000 -0.0000 -3.8090 D Electric field for dipole correction = -0.000000 0.000000 0.001053 Ry/Bohr/e siesta: 9 -118087.3851 -118087.3771 -118087.3812 0.0015 -4.1395 Dipole moment in unit cell = 0.0000 -0.0000 -3.8366 D Electric field for dipole correction = -0.000000 0.000000 0.001060 Ry/Bohr/e siesta: 10 -118087.3849 -118087.3804 -118087.3842 0.0007 -4.1359 Dipole moment in unit cell = 0.0000 -0.0000 -3.8373 D Electric field for dipole correction = -0.000000 0.000000 0.001061 Ry/Bohr/e siesta: 11 -118087.3849 -118087.3806 -118087.3844 0.0006 -4.1356 Dipole moment in unit cell = 0.0000 -0.0000 -3.8212 D Electric field for dipole correction = -0.000000 0.000000 0.001056 Ry/Bohr/e siesta: 12 -118087.3848 -118087.3823 -118087.3861 0.0002 -4.1369 Dipole moment in unit cell = 0.0000 -0.0000 -3.8186 D Electric field for dipole correction = -0.000000 0.000000 0.001055 Ry/Bohr/e siesta: E_KS(eV) = -118087.3825 siesta: Atomic forces (eV/Ang): 1 0.067207 0.490521 0.180789 2 0.002864 -0.488795 0.163898 3 0.018647 0.053131 0.108808 4 0.759285 0.362145 0.442225 5 0.015503 0.037350 0.125969 6 -1.055169 0.177846 0.698703 7 -0.034475 -0.127889 -0.031550 8 0.002995 -0.335769 0.114772 9 -0.128264 0.178124 -0.240773 10 -0.055996 -0.394779 0.198702 11 -0.044843 0.403915 0.120799 12 0.356760 -0.767197 -0.311337 13 -0.001604 -0.220433 0.275309 14 0.177465 0.314337 0.061860 15 0.044770 -0.150656 0.281256 16 -0.224389 0.216367 0.086803 17 0.135715 0.160263 -0.002697 18 0.160849 0.251173 -0.179734 19 -0.243205 0.006482 0.202795 20 0.517681 -0.950345 0.394891 21 0.247204 -0.028720 0.215762 22 -0.217973 -0.896500 1.066131 23 -0.000972 -0.122869 -0.061306 24 -0.023302 -0.086174 0.278240 25 0.072798 0.156107 -0.190816 26 -0.025418 -0.289904 -0.415931 27 -0.007567 0.163833 -0.222743 28 -0.000245 -0.290365 -0.423358 29 -0.064333 -0.145034 -0.762586 30 0.022606 0.010974 0.233670 31 -0.124524 -0.046830 -0.100808 32 -0.158338 0.099056 -0.069422 33 0.128825 -0.031379 -0.089593 34 0.145505 0.278669 0.002447 35 -0.011713 0.186617 -0.037001 36 0.067644 -0.094030 -0.621310 37 0.023500 0.146850 -0.191788 38 0.037859 0.063714 0.009496 39 0.182743 -0.231681 -0.089734 40 -0.019410 0.065694 0.097970 41 -0.229558 -0.320247 -0.156168 42 -0.021959 0.063892 0.085269 43 -0.033583 -0.067992 -0.116950 44 0.154870 0.400237 -0.594763 45 0.007431 0.140400 0.058291 46 -0.111757 0.080991 -0.607138 47 0.020691 -0.059618 -0.064363 48 -0.139061 0.340565 -0.416633 49 -0.000510 0.255451 0.959954 50 0.003698 -0.264457 0.768532 51 0.037387 -0.247012 -0.164638 52 -0.015922 -0.188319 0.512618 53 -0.036277 -0.212761 -0.084319 54 0.013190 -0.194712 0.526958 55 0.008921 0.213159 0.730489 56 0.343004 0.044394 0.399925 57 -0.010264 0.209820 0.661567 58 -0.374766 0.048466 0.252205 59 -0.004879 0.238389 0.877819 60 0.016537 0.095502 0.109726 61 -0.018229 0.056712 0.118889 62 -0.018507 -0.047404 -0.391503 63 -0.009450 0.108138 0.115364 64 -0.122006 0.025704 0.056785 65 0.036350 0.102832 0.115761 66 0.142972 0.018905 0.096114 67 -0.000074 -0.257718 -0.388852 68 0.002090 0.035861 -0.236117 69 0.024181 -0.255096 -0.263197 70 -0.027419 0.233973 -0.277619 71 -0.019887 -0.259007 -0.265049 72 0.029695 0.228897 -0.271008 73 0.002551 -0.005207 -0.023964 74 0.000538 0.001365 0.110631 75 0.005679 -0.008738 -0.017077 76 0.031098 0.001073 0.118030 77 -0.003776 -0.009262 -0.019736 78 -0.027626 0.000393 0.115887 79 0.000715 0.059820 0.049805 80 -0.000641 -0.024663 0.045482 81 -0.015207 0.058255 0.083670 82 0.005298 -0.046940 0.075693 83 0.017220 0.058728 0.088680 84 -0.002864 -0.048430 0.080678 85 0.002366 0.000190 0.083311 86 0.001568 0.073465 0.009790 87 -0.001468 0.016390 0.098575 88 -0.001739 0.081629 0.049872 89 -0.003025 -0.001344 0.091979 90 -0.002759 0.072718 0.017966 91 0.010427 -0.049745 -0.151860 92 0.009912 0.005327 -0.129915 93 -0.000050 -0.045635 -0.167092 94 0.000218 0.007726 -0.126366 95 -0.011347 -0.050537 -0.159652 96 -0.010673 0.010496 -0.126136 97 0.000050 0.029602 0.156584 98 0.000629 0.010678 0.183812 99 -0.000784 0.032324 0.161410 100 -0.000626 0.013904 0.184854 101 0.001290 0.031103 0.160946 102 0.001510 0.013318 0.184709 103 0.002313 -0.011174 0.037015 104 0.002307 -0.028140 0.022835 105 0.000379 -0.010633 0.033479 106 0.001079 -0.027410 0.016447 107 -0.002240 -0.009306 0.035407 108 -0.002195 -0.026646 0.020365 109 -0.001802 -0.168584 -0.166199 110 0.000019 -0.168103 -0.183836 111 0.001877 -0.167515 -0.166604 112 0.000220 -0.167246 -0.183800 113 -0.001147 -0.165965 -0.167632 114 -0.001175 -0.167687 -0.184011 115 0.000187 0.057793 -0.207838 116 0.000139 0.080553 -0.206027 117 -0.001251 0.057508 -0.206484 118 -0.002164 0.078649 -0.206722 119 0.000755 0.054192 -0.206011 120 0.000153 0.080812 -0.203752 121 0.000292 0.070388 -0.343220 122 -0.000140 0.062423 -0.336933 123 0.000075 0.070915 -0.337238 124 0.000326 0.063636 -0.333456 125 -0.000432 0.069844 -0.351069 126 0.000028 0.061066 -0.348216 127 0.000035 -0.029342 -0.205368 128 -0.000064 -0.031032 -0.207303 129 0.000041 -0.030227 -0.210261 130 -0.000029 -0.031345 -0.209528 131 -0.000061 -0.028188 -0.197060 132 0.000026 -0.029400 -0.195697 133 1.113224 0.052816 -0.220355 134 -1.115478 0.086389 -0.249209 ---------------------------------------- Tot 0.397378 -1.371194 -1.170961 ---------------------------------------- Max 1.115478 Res 0.239101 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.115478 constrained Stress-tensor-Voigt (kbar): -17.70 -15.96 -10.24 0.02 0.08 -0.15 (Free)E + p*V (eV/cell) -118038.9584 Target enthalpy (eV/cell) -118087.3865 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 1.999 0.575 0.030 0.215 0.215 0.186 0.094 0.077 0.122 0.121 0.075 0.090 0.091 0.109 134 2.028 0.611 0.027 0.216 0.210 0.184 0.095 0.079 0.127 0.120 0.071 0.088 0.090 0.108 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.720 1.828 -0.021 1.701 1.670 1.759 -0.091 -0.070 -0.083 0.005 0.008 0.003 0.004 0.008 2 6.789 1.853 -0.033 1.652 1.918 1.668 -0.084 -0.146 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.794 1.842 -0.031 1.632 1.931 1.696 -0.070 -0.148 -0.085 0.006 0.006 0.004 0.006 0.007 4 6.757 1.833 -0.031 1.799 1.687 1.709 -0.101 -0.079 -0.091 0.008 0.006 0.004 0.007 0.006 5 6.795 1.842 -0.031 1.632 1.930 1.697 -0.070 -0.148 -0.085 0.006 0.006 0.004 0.006 0.007 6 6.744 1.833 -0.029 1.789 1.687 1.695 -0.099 -0.077 -0.086 0.008 0.006 0.004 0.007 0.006 7 6.778 1.854 -0.033 1.651 1.901 1.683 -0.072 -0.150 -0.085 0.006 0.007 0.005 0.006 0.006 8 6.791 1.846 -0.032 1.665 1.922 1.662 -0.085 -0.146 -0.070 0.007 0.006 0.004 0.006 0.006 9 6.722 1.823 -0.019 1.711 1.671 1.757 -0.093 -0.073 -0.081 0.005 0.008 0.003 0.004 0.008 10 6.791 1.853 -0.033 1.653 1.918 1.669 -0.084 -0.146 -0.070 0.007 0.006 0.004 0.006 0.006 11 6.788 1.848 -0.033 1.617 1.925 1.701 -0.069 -0.146 -0.085 0.006 0.006 0.004 0.006 0.007 12 6.661 1.737 0.029 1.742 1.728 1.583 -0.064 -0.060 -0.050 0.006 0.004 0.003 0.001 0.003 25 6.791 1.865 -0.043 1.765 1.738 1.739 -0.107 -0.103 -0.096 0.007 0.008 0.006 0.007 0.006 26 6.792 1.861 -0.041 1.737 1.742 1.764 -0.096 -0.104 -0.103 0.006 0.007 0.006 0.008 0.006 27 6.788 1.865 -0.042 1.765 1.736 1.736 -0.107 -0.102 -0.095 0.007 0.008 0.006 0.007 0.006 28 6.791 1.861 -0.041 1.734 1.741 1.766 -0.095 -0.104 -0.103 0.006 0.007 0.006 0.008 0.006 29 6.780 1.860 -0.039 1.791 1.709 1.726 -0.108 -0.099 -0.091 0.006 0.007 0.006 0.007 0.005 30 6.789 1.864 -0.043 1.726 1.732 1.775 -0.092 -0.102 -0.104 0.006 0.007 0.006 0.008 0.006 31 6.803 1.860 -0.042 1.732 1.783 1.743 -0.098 -0.111 -0.097 0.006 0.008 0.005 0.008 0.006 32 6.819 1.882 -0.056 1.800 1.706 1.756 -0.115 -0.085 -0.109 0.008 0.009 0.007 0.008 0.008 33 6.803 1.860 -0.042 1.732 1.784 1.743 -0.098 -0.111 -0.097 0.006 0.008 0.005 0.008 0.006 34 6.809 1.886 -0.057 1.799 1.686 1.758 -0.114 -0.080 -0.109 0.007 0.009 0.007 0.008 0.008 35 6.804 1.860 -0.042 1.726 1.785 1.746 -0.096 -0.112 -0.097 0.006 0.008 0.005 0.007 0.006 36 6.765 1.874 -0.043 1.786 1.689 1.729 -0.103 -0.096 -0.104 0.006 0.007 0.007 0.007 0.007 49 6.813 1.855 -0.041 1.765 1.737 1.772 -0.103 -0.101 -0.105 0.007 0.007 0.006 0.007 0.007 50 6.810 1.855 -0.041 1.763 1.753 1.756 -0.103 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.833 1.857 -0.046 1.782 1.751 1.772 -0.109 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.771 1.751 1.762 -0.105 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.833 1.856 -0.045 1.782 1.751 1.772 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.820 1.855 -0.042 1.771 1.751 1.762 -0.105 -0.103 -0.103 0.007 0.008 0.006 0.007 0.006 55 6.811 1.856 -0.041 1.752 1.758 1.763 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.825 1.858 -0.045 1.775 1.746 1.772 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.753 1.757 1.764 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.826 1.858 -0.045 1.776 1.745 1.774 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.805 1.856 -0.040 1.746 1.757 1.760 -0.099 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 60 6.834 1.854 -0.043 1.769 1.768 1.774 -0.107 -0.109 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 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 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.222 0.385 0.238 1.972 1.976 1.975 1.982 1.967 0.007 0.007 0.008 0.004 0.005 0.252 0.239 0.206 14 11.192 0.360 0.237 1.970 1.982 1.974 1.978 1.969 0.006 0.003 0.007 0.007 0.007 0.200 0.238 0.254 15 11.223 0.386 0.236 1.972 1.976 1.975 1.982 1.967 0.007 0.007 0.008 0.004 0.005 0.251 0.239 0.207 16 11.193 0.360 0.237 1.969 1.982 1.974 1.978 1.969 0.006 0.003 0.007 0.007 0.007 0.200 0.238 0.255 17 11.183 0.413 0.204 1.977 1.978 1.974 1.987 1.965 0.009 0.008 0.007 0.003 0.006 0.236 0.226 0.190 18 11.247 0.429 0.239 1.968 1.982 1.974 1.975 1.961 0.007 0.004 0.009 0.010 0.005 0.182 0.241 0.262 19 11.172 0.336 0.233 1.971 1.978 1.974 1.979 1.969 0.007 0.005 0.007 0.005 0.007 0.229 0.235 0.236 20 11.217 0.300 0.358 1.978 1.976 1.955 1.967 1.982 0.005 0.009 0.007 0.007 0.004 0.234 0.216 0.219 21 11.173 0.338 0.232 1.971 1.979 1.974 1.979 1.969 0.007 0.005 0.007 0.005 0.007 0.229 0.235 0.236 22 11.228 0.334 0.345 1.979 1.976 1.952 1.966 1.983 0.004 0.009 0.007 0.008 0.004 0.231 0.213 0.215 23 11.178 0.348 0.227 1.970 1.980 1.974 1.982 1.970 0.007 0.005 0.007 0.004 0.007 0.232 0.232 0.232 24 11.186 0.345 0.241 1.977 1.981 1.974 1.975 1.971 0.006 0.005 0.008 0.005 0.006 0.234 0.237 0.221 37 11.246 0.457 0.178 1.977 1.979 1.974 1.977 1.979 0.005 0.005 0.007 0.006 0.005 0.221 0.233 0.241 38 11.217 0.399 0.206 1.978 1.979 1.977 1.979 1.974 0.005 0.005 0.007 0.005 0.005 0.242 0.228 0.226 39 11.191 0.316 0.264 1.980 1.978 1.971 1.977 1.974 0.004 0.004 0.007 0.006 0.006 0.222 0.242 0.241 40 11.205 0.399 0.204 1.978 1.979 1.975 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.236 0.227 0.224 41 11.189 0.315 0.263 1.980 1.978 1.971 1.977 1.975 0.004 0.004 0.006 0.006 0.006 0.222 0.242 0.240 42 11.207 0.400 0.204 1.978 1.979 1.975 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.236 0.227 0.224 43 11.212 0.411 0.199 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.221 0.224 0.240 44 11.221 0.318 0.274 1.978 1.976 1.970 1.978 1.977 0.005 0.006 0.007 0.005 0.004 0.241 0.252 0.231 45 11.239 0.431 0.194 1.974 1.980 1.977 1.980 1.978 0.005 0.005 0.007 0.006 0.006 0.227 0.226 0.244 46 11.165 0.339 0.236 1.973 1.978 1.972 1.981 1.974 0.006 0.005 0.007 0.005 0.006 0.226 0.235 0.221 47 11.212 0.409 0.200 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.221 0.225 0.241 48 11.224 0.318 0.276 1.978 1.976 1.969 1.978 1.977 0.006 0.006 0.007 0.005 0.004 0.241 0.253 0.230 61 11.171 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 62 11.182 0.327 0.243 1.976 1.981 1.973 1.981 1.976 0.005 0.004 0.005 0.004 0.005 0.232 0.238 0.232 63 11.169 0.334 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 64 11.146 0.310 0.245 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.221 0.230 65 11.170 0.334 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 66 11.144 0.310 0.245 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.220 0.229 67 11.184 0.341 0.234 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.234 0.235 0.228 68 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.232 0.231 69 11.176 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 70 11.180 0.345 0.230 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.233 0.232 71 11.176 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 72 11.180 0.345 0.230 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.233 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 380 MB siesta: ============================== Begin CG move = 28 ============================== outcoor: Atomic coordinates (fractional): 0.48044800 0.45138225 0.38039768 2 1 O 0.48315519 0.92077009 0.38015894 2 2 O 0.98274219 0.16975819 0.37724558 2 3 O 1.00635721 0.65622151 0.38193069 2 4 O 0.65230014 0.16912653 0.37735843 2 5 O 0.62977059 0.65827418 0.38206805 2 6 O 0.81713634 0.43129165 0.38306371 2 7 O 0.81772916 0.91239816 0.37952159 2 8 O 0.15393161 0.45163798 0.38147742 2 9 O 0.15175574 0.92059496 0.38008624 2 10 O 0.31785908 0.16523662 0.37857555 2 11 O 0.31444826 0.65183997 0.40984670 2 12 O 0.67078857 0.33068321 0.36825478 3 13 Zn 0.64719488 0.84390459 0.36910432 3 14 Zn 0.96490347 0.33214600 0.36844951 3 15 Zn 0.98838275 0.84303982 0.36911376 3 16 Zn 0.31605657 0.33006581 0.37099707 3 17 Zn 0.31674836 0.84922029 0.36911235 3 18 Zn 0.48633375 0.08797360 0.36724360 3 19 Zn 0.56227231 0.55873092 0.34892117 3 20 Zn 0.14884097 0.08814404 0.36726010 3 21 Zn 0.07776199 0.56177059 0.34804117 3 22 Zn 0.81776929 0.07979701 0.36850214 3 23 Zn 0.81774235 0.59472126 0.37243161 3 24 Zn 0.65076528 0.34053690 0.32583010 2 25 O 0.64962434 0.83045375 0.32628855 2 26 O 0.98410922 0.34055297 0.32594496 2 27 O 0.98608102 0.83047511 0.32638251 2 28 O 0.31813853 0.34082958 0.32847315 2 29 O 0.31742919 0.82772749 0.32555590 2 30 O 0.48550181 0.08286490 0.32300822 2 31 O 0.49016032 0.58090186 0.31379294 2 32 O 0.14996759 0.08256176 0.32299924 2 33 O 0.14448466 0.57993199 0.31280644 2 34 O 0.81767278 0.08110914 0.32339046 2 35 O 0.81600526 0.58837433 0.32979804 2 36 O 0.81769626 0.41968301 0.31003682 3 37 Zn 0.81743114 0.91403222 0.31101437 3 38 Zn 0.15356840 0.40075844 0.30772818 3 39 Zn 0.15135769 0.91424114 0.30963962 3 40 Zn 0.48186357 0.40234057 0.30786944 3 41 Zn 0.48432705 0.91434185 0.30970508 3 42 Zn 0.65240563 0.16551669 0.30972577 3 43 Zn 0.66298360 0.67488004 0.30736244 3 44 Zn 0.31766376 0.16694878 0.31069565 3 45 Zn 0.31807725 0.67241067 0.30794358 3 46 Zn 0.98304397 0.16518227 0.30972116 3 47 Zn 0.96930473 0.67598505 0.30713259 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 0.15039281 0.58979609 0.39913285 1 133 Al 0.48116273 0.59127803 0.39879949 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 -3.8966 D Electric field for dipole correction = -0.000000 0.000000 0.001077 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.3880 -118086.9737 -118086.9777 0.0373 -4.2575 Dipole moment in unit cell = 0.0000 -0.0000 -6.1034 D Electric field for dipole correction = -0.000000 0.000000 0.001687 Ry/Bohr/e siesta: 2 -118087.4918 -118087.2893 -118087.2904 0.0314 -3.7955 Dipole moment in unit cell = 0.0000 -0.0000 -4.9341 D Electric field for dipole correction = -0.000000 0.000000 0.001364 Ry/Bohr/e siesta: 3 -118087.3670 -118087.1505 -118087.1539 0.0209 -4.0351 Dipole moment in unit cell = 0.0000 -0.0000 -4.8187 D Electric field for dipole correction = -0.000000 0.000000 0.001332 Ry/Bohr/e siesta: 4 -118087.3646 -118087.1797 -118087.1814 0.0182 -4.0472 Dipole moment in unit cell = 0.0000 -0.0000 -4.0383 D Electric field for dipole correction = -0.000000 0.000000 0.001116 Ry/Bohr/e siesta: 5 -118087.3623 -118087.3189 -118087.3205 0.0053 -4.1449 Dipole moment in unit cell = 0.0000 -0.0000 -4.1683 D Electric field for dipole correction = -0.000000 0.000000 0.001152 Ry/Bohr/e siesta: 6 -118087.3584 -118087.3379 -118087.3394 0.0032 -4.1372 Dipole moment in unit cell = 0.0000 -0.0000 -4.2274 D Electric field for dipole correction = -0.000000 0.000000 0.001168 Ry/Bohr/e siesta: 7 -118087.3577 -118087.3418 -118087.3436 0.0026 -4.1311 Dipole moment in unit cell = 0.0000 -0.0000 -4.2385 D Electric field for dipole correction = -0.000000 0.000000 0.001172 Ry/Bohr/e siesta: 8 -118087.3574 -118087.3494 -118087.3512 0.0013 -4.1401 Dipole moment in unit cell = 0.0000 -0.0000 -4.2435 D Electric field for dipole correction = -0.000000 0.000000 0.001173 Ry/Bohr/e siesta: 9 -118087.3574 -118087.3498 -118087.3512 0.0013 -4.1393 Dipole moment in unit cell = 0.0000 -0.0000 -4.2597 D Electric field for dipole correction = -0.000000 0.000000 0.001177 Ry/Bohr/e siesta: 10 -118087.3571 -118087.3531 -118087.3546 0.0006 -4.1377 Dipole moment in unit cell = 0.0000 -0.0000 -4.2590 D Electric field for dipole correction = -0.000000 0.000000 0.001177 Ry/Bohr/e siesta: 11 -118087.3571 -118087.3535 -118087.3550 0.0005 -4.1378 Dipole moment in unit cell = 0.0000 -0.0000 -4.2511 D Electric field for dipole correction = -0.000000 0.000000 0.001175 Ry/Bohr/e siesta: E_KS(eV) = -118087.3552 siesta: Atomic forces (eV/Ang): 1 0.048614 0.600489 0.172934 2 -0.099358 -0.450341 0.095199 3 0.022099 0.129242 0.106783 4 0.809340 0.468226 0.353817 5 0.022336 0.091749 0.127541 6 -1.134893 0.307773 0.627401 7 -0.036186 -0.164181 -0.105238 8 0.059542 -0.389804 0.126038 9 -0.122609 0.151513 -0.306812 10 -0.030282 -0.317704 0.167905 11 -0.056864 0.534467 0.083355 12 0.305930 -0.838911 -0.725815 13 -0.172660 -0.211855 0.340464 14 0.189835 0.316776 0.114272 15 0.182592 -0.215225 0.364031 16 -0.294806 0.243566 0.142567 17 0.155128 0.317618 0.092881 18 0.262488 0.294996 -0.142996 19 -0.238240 -0.166145 0.170115 20 0.213651 -0.731134 0.934088 21 0.240449 -0.184595 0.186574 22 -0.273277 -1.069123 1.681960 23 -0.005973 -0.073350 -0.023470 24 0.031743 -0.034759 0.249846 25 0.095099 0.182654 -0.209481 26 -0.021230 -0.304216 -0.492101 27 -0.018378 0.191091 -0.235122 28 -0.015169 -0.346461 -0.529981 29 -0.085528 -0.223315 -0.805618 30 0.021522 0.084821 0.219344 31 -0.132659 -0.006164 -0.101183 32 -0.218388 0.115449 -0.021063 33 0.133842 0.012577 -0.086921 34 0.247485 0.266823 -0.111924 35 -0.007999 0.239200 -0.043076 36 0.079994 -0.194753 -0.592020 37 0.001339 0.084862 -0.242558 38 0.049787 0.038884 -0.024377 39 0.224505 -0.219368 -0.108193 40 -0.044547 0.013078 0.127608 41 -0.243707 -0.313508 -0.163191 42 -0.002584 0.005912 0.111527 43 -0.060264 -0.081937 -0.106972 44 0.142883 0.587662 -0.711008 45 0.011773 0.169948 0.061592 46 -0.065714 -0.019087 -0.573362 47 0.045916 -0.082092 -0.049539 48 -0.176421 0.598991 -0.461119 49 0.002097 0.260622 0.986255 50 0.005557 -0.261483 0.796583 51 0.033350 -0.273340 -0.159287 52 -0.017149 -0.184786 0.524888 53 -0.033298 -0.238058 -0.088609 54 0.012573 -0.189525 0.540157 55 0.013858 0.218934 0.749531 56 0.372258 0.057923 0.408449 57 -0.014162 0.216421 0.681844 58 -0.403606 0.063723 0.240069 59 -0.005900 0.237372 0.896803 60 0.012524 0.104398 0.129507 61 -0.019428 0.046686 0.117493 62 -0.025742 -0.035179 -0.400829 63 -0.016803 0.109175 0.116414 64 -0.129261 0.031962 0.085244 65 0.044932 0.104334 0.115859 66 0.155829 0.022919 0.118357 67 0.001801 -0.258589 -0.390285 68 0.003728 0.020282 -0.233563 69 0.034668 -0.252242 -0.267774 70 -0.032993 0.237130 -0.279309 71 -0.032483 -0.255812 -0.267068 72 0.033970 0.225280 -0.268698 73 0.002895 -0.003237 -0.021657 74 0.001572 -0.001154 0.111198 75 0.007104 -0.008177 -0.015899 76 0.032905 -0.000080 0.114742 77 -0.005560 -0.008898 -0.018025 78 -0.030644 -0.000611 0.114841 79 0.000283 0.059401 0.046562 80 -0.001027 -0.022177 0.043407 81 -0.017342 0.057486 0.086913 82 0.006079 -0.046316 0.075607 83 0.019820 0.057883 0.091362 84 -0.003207 -0.046925 0.078831 85 0.002913 -0.000153 0.081476 86 0.002139 0.073452 0.009489 87 -0.001218 0.017926 0.099460 88 -0.000957 0.081503 0.053078 89 -0.003819 -0.001569 0.090475 90 -0.004103 0.072938 0.019311 91 0.012455 -0.048964 -0.151476 92 0.010689 0.004081 -0.130154 93 -0.000325 -0.044568 -0.168793 94 -0.000404 0.006103 -0.125918 95 -0.013100 -0.049085 -0.158748 96 -0.010844 0.009162 -0.126023 97 -0.000034 0.029370 0.156631 98 0.000453 0.010615 0.183360 99 -0.000916 0.032463 0.162183 100 -0.000770 0.013915 0.184773 101 0.001513 0.031203 0.161579 102 0.001889 0.013277 0.184331 103 0.002407 -0.011494 0.037445 104 0.002429 -0.027744 0.023044 105 0.000679 -0.010983 0.033276 106 0.001164 -0.027109 0.016194 107 -0.002610 -0.009582 0.035436 108 -0.002411 -0.026362 0.020335 109 -0.002019 -0.168811 -0.166374 110 -0.000023 -0.167943 -0.183525 111 0.002157 -0.167683 -0.166816 112 0.000383 -0.167021 -0.183657 113 -0.001208 -0.166098 -0.167942 114 -0.001298 -0.167320 -0.183968 115 0.000331 0.057933 -0.208091 116 0.000256 0.080360 -0.206059 117 -0.001487 0.057661 -0.206666 118 -0.002356 0.078402 -0.206610 119 0.000847 0.054240 -0.205820 120 0.000240 0.080607 -0.203586 121 0.000327 0.070408 -0.342777 122 -0.000127 0.062536 -0.336593 123 0.000100 0.070931 -0.336710 124 0.000362 0.063757 -0.333101 125 -0.000522 0.069896 -0.350604 126 -0.000025 0.061168 -0.347862 127 0.000040 -0.029423 -0.205831 128 -0.000066 -0.031089 -0.207773 129 0.000042 -0.030300 -0.210717 130 -0.000025 -0.031382 -0.210002 131 -0.000068 -0.028261 -0.197521 132 0.000024 -0.029451 -0.196167 133 1.309711 -0.043356 -0.191251 134 -1.237605 -0.151455 -0.338521 ---------------------------------------- Tot 0.114569 -0.977620 -0.859162 ---------------------------------------- Max 1.681960 Res 0.267338 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.681960 constrained Stress-tensor-Voigt (kbar): -17.56 -15.63 -9.54 0.03 0.29 -0.13 (Free)E + p*V (eV/cell) -118040.2328 Target enthalpy (eV/cell) -118087.3567 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 0.573 0.029 0.217 0.214 0.182 0.094 0.076 0.125 0.122 0.076 0.094 0.091 0.109 134 2.033 0.612 0.027 0.219 0.210 0.180 0.095 0.077 0.130 0.120 0.072 0.091 0.091 0.109 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.712 1.826 -0.019 1.695 1.672 1.752 -0.089 -0.070 -0.082 0.005 0.007 0.003 0.004 0.008 2 6.785 1.855 -0.033 1.651 1.913 1.667 -0.084 -0.144 -0.069 0.007 0.006 0.004 0.006 0.006 3 6.795 1.842 -0.031 1.632 1.928 1.698 -0.070 -0.148 -0.085 0.006 0.006 0.004 0.006 0.007 4 6.760 1.831 -0.030 1.800 1.694 1.709 -0.102 -0.081 -0.090 0.008 0.006 0.003 0.007 0.006 5 6.795 1.842 -0.031 1.633 1.927 1.699 -0.070 -0.148 -0.085 0.006 0.006 0.004 0.006 0.007 6 6.747 1.831 -0.029 1.792 1.694 1.695 -0.100 -0.079 -0.086 0.008 0.006 0.004 0.007 0.006 7 6.775 1.856 -0.033 1.650 1.890 1.687 -0.072 -0.148 -0.085 0.005 0.007 0.005 0.006 0.006 8 6.791 1.847 -0.032 1.668 1.918 1.663 -0.085 -0.146 -0.071 0.007 0.006 0.004 0.006 0.006 9 6.719 1.822 -0.017 1.709 1.674 1.751 -0.092 -0.074 -0.080 0.004 0.008 0.003 0.004 0.008 10 6.789 1.854 -0.033 1.653 1.914 1.668 -0.084 -0.144 -0.069 0.007 0.006 0.004 0.006 0.006 11 6.788 1.849 -0.033 1.619 1.922 1.702 -0.069 -0.146 -0.084 0.006 0.006 0.004 0.006 0.007 12 6.647 1.735 0.032 1.737 1.731 1.563 -0.060 -0.064 -0.044 0.005 0.004 0.003 0.002 0.003 25 6.790 1.867 -0.044 1.763 1.737 1.739 -0.108 -0.103 -0.096 0.007 0.008 0.006 0.007 0.006 26 6.789 1.861 -0.041 1.736 1.740 1.763 -0.095 -0.103 -0.102 0.006 0.007 0.006 0.008 0.006 27 6.787 1.866 -0.043 1.763 1.736 1.736 -0.107 -0.102 -0.095 0.007 0.008 0.006 0.007 0.006 28 6.788 1.861 -0.041 1.733 1.738 1.764 -0.095 -0.103 -0.103 0.006 0.007 0.006 0.008 0.006 29 6.779 1.861 -0.039 1.791 1.709 1.724 -0.108 -0.099 -0.091 0.006 0.007 0.006 0.007 0.005 30 6.787 1.864 -0.043 1.724 1.730 1.775 -0.091 -0.101 -0.104 0.006 0.007 0.006 0.008 0.006 31 6.802 1.860 -0.042 1.731 1.783 1.743 -0.097 -0.111 -0.096 0.006 0.008 0.005 0.008 0.006 32 6.817 1.882 -0.057 1.796 1.716 1.748 -0.115 -0.086 -0.108 0.007 0.009 0.007 0.008 0.008 33 6.802 1.860 -0.042 1.730 1.783 1.743 -0.097 -0.111 -0.096 0.006 0.008 0.005 0.008 0.006 34 6.810 1.887 -0.058 1.797 1.694 1.751 -0.114 -0.081 -0.108 0.007 0.009 0.007 0.008 0.008 35 6.802 1.860 -0.042 1.724 1.785 1.745 -0.095 -0.111 -0.096 0.006 0.008 0.005 0.007 0.006 36 6.765 1.878 -0.045 1.788 1.693 1.722 -0.103 -0.097 -0.104 0.006 0.007 0.007 0.007 0.007 49 6.812 1.855 -0.041 1.765 1.735 1.772 -0.103 -0.100 -0.104 0.007 0.007 0.006 0.007 0.007 50 6.809 1.855 -0.041 1.762 1.752 1.755 -0.103 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.832 1.857 -0.046 1.782 1.750 1.771 -0.109 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.771 1.751 1.763 -0.105 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.832 1.857 -0.045 1.782 1.750 1.771 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.771 1.751 1.762 -0.105 -0.103 -0.103 0.007 0.008 0.006 0.007 0.006 55 6.811 1.856 -0.041 1.752 1.757 1.763 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.824 1.858 -0.045 1.774 1.746 1.772 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.753 1.756 1.764 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.826 1.858 -0.045 1.776 1.744 1.774 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.804 1.856 -0.040 1.746 1.756 1.759 -0.099 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 60 6.833 1.854 -0.043 1.768 1.768 1.774 -0.107 -0.109 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.831 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.767 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 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 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.225 0.383 0.242 1.972 1.976 1.975 1.982 1.967 0.007 0.007 0.008 0.004 0.005 0.253 0.238 0.207 14 11.192 0.359 0.238 1.970 1.982 1.974 1.978 1.969 0.006 0.003 0.007 0.007 0.007 0.200 0.238 0.254 15 11.225 0.385 0.239 1.972 1.976 1.975 1.982 1.967 0.007 0.007 0.008 0.004 0.005 0.252 0.238 0.208 16 11.192 0.359 0.238 1.970 1.982 1.974 1.978 1.970 0.006 0.003 0.007 0.007 0.007 0.200 0.238 0.254 17 11.185 0.420 0.201 1.977 1.978 1.974 1.987 1.965 0.009 0.008 0.007 0.003 0.006 0.236 0.223 0.190 18 11.250 0.430 0.241 1.968 1.981 1.974 1.975 1.961 0.007 0.004 0.009 0.010 0.006 0.182 0.240 0.263 19 11.172 0.336 0.233 1.972 1.979 1.974 1.979 1.969 0.007 0.004 0.007 0.005 0.007 0.229 0.235 0.236 20 11.222 0.292 0.354 1.978 1.976 1.959 1.968 1.982 0.004 0.008 0.007 0.007 0.005 0.237 0.221 0.223 21 11.174 0.338 0.232 1.972 1.979 1.974 1.979 1.970 0.007 0.004 0.007 0.005 0.007 0.229 0.234 0.236 22 11.231 0.324 0.344 1.980 1.976 1.955 1.966 1.983 0.004 0.009 0.007 0.008 0.004 0.234 0.218 0.219 23 11.178 0.347 0.228 1.971 1.980 1.973 1.983 1.970 0.007 0.005 0.007 0.004 0.007 0.233 0.231 0.232 24 11.181 0.335 0.246 1.976 1.981 1.974 1.975 1.971 0.006 0.005 0.007 0.005 0.006 0.235 0.235 0.222 37 11.249 0.459 0.178 1.977 1.979 1.974 1.977 1.979 0.005 0.005 0.007 0.006 0.005 0.220 0.234 0.241 38 11.220 0.403 0.205 1.979 1.979 1.977 1.979 1.974 0.005 0.005 0.007 0.005 0.005 0.243 0.228 0.227 39 11.193 0.315 0.266 1.980 1.978 1.971 1.977 1.974 0.004 0.004 0.007 0.006 0.006 0.222 0.243 0.241 40 11.207 0.402 0.203 1.978 1.979 1.975 1.979 1.975 0.005 0.006 0.007 0.005 0.005 0.236 0.227 0.224 41 11.190 0.314 0.264 1.980 1.978 1.971 1.977 1.975 0.004 0.004 0.007 0.006 0.006 0.223 0.242 0.240 42 11.209 0.404 0.202 1.978 1.979 1.975 1.979 1.975 0.005 0.006 0.007 0.005 0.005 0.236 0.227 0.224 43 11.214 0.415 0.197 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.220 0.224 0.241 44 11.224 0.316 0.277 1.978 1.976 1.969 1.978 1.977 0.005 0.006 0.007 0.005 0.004 0.243 0.253 0.231 45 11.242 0.435 0.192 1.974 1.980 1.977 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.227 0.226 0.244 46 11.167 0.347 0.231 1.973 1.978 1.972 1.981 1.974 0.007 0.005 0.007 0.005 0.006 0.225 0.234 0.221 47 11.214 0.413 0.198 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.220 0.225 0.241 48 11.227 0.315 0.280 1.978 1.975 1.969 1.978 1.977 0.006 0.006 0.007 0.005 0.004 0.242 0.254 0.230 61 11.171 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 62 11.182 0.327 0.243 1.976 1.981 1.972 1.981 1.976 0.005 0.004 0.005 0.004 0.005 0.232 0.238 0.232 63 11.169 0.334 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 64 11.145 0.310 0.245 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.221 0.230 65 11.170 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 66 11.143 0.310 0.245 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.220 0.229 67 11.184 0.341 0.234 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.234 0.235 0.228 68 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.232 0.231 69 11.176 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 70 11.181 0.345 0.230 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.233 0.232 71 11.175 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.225 72 11.181 0.346 0.230 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.233 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 381 MB siesta: ============================== Begin CG move = 29 ============================== outcoor: Atomic coordinates (fractional): 0.48000514 0.45043509 0.38062827 2 1 O 0.48314274 0.92080458 0.37980182 2 2 O 0.98301168 0.17002380 0.37714197 2 3 O 1.00700962 0.65648067 0.38201467 2 4 O 0.65205690 0.16943742 0.37724840 2 5 O 0.62903155 0.65850566 0.38207865 2 6 O 0.81718247 0.43098278 0.38264805 2 7 O 0.81783711 0.91247124 0.37913727 2 8 O 0.15440910 0.45060443 0.38169386 2 9 O 0.15168858 0.92066793 0.37974866 2 10 O 0.31784828 0.16613596 0.37834968 2 11 O 0.31445647 0.65275225 0.40826758 2 12 O 0.66885117 0.33127359 0.36823371 3 13 Zn 0.64737241 0.84330085 0.36889300 3 14 Zn 0.96675656 0.33253643 0.36840155 3 15 Zn 0.98810238 0.84254541 0.36890250 3 16 Zn 0.31612481 0.33071155 0.37084121 3 17 Zn 0.31695797 0.84903663 0.36892624 3 18 Zn 0.48623863 0.08761782 0.36712585 3 19 Zn 0.55639540 0.56077457 0.34947678 3 20 Zn 0.14895690 0.08782627 0.36713981 3 21 Zn 0.08323605 0.56374848 0.34872366 3 22 Zn 0.81774457 0.08046566 0.36824799 3 23 Zn 0.81792324 0.59439051 0.37201695 3 24 Zn 0.65067940 0.33992709 0.32574321 2 25 O 0.64966849 0.83013004 0.32610078 2 26 O 0.98423487 0.33995700 0.32585007 2 27 O 0.98599817 0.83005666 0.32616932 2 28 O 0.31808547 0.34035336 0.32834949 2 29 O 0.31744860 0.82784516 0.32541485 2 30 O 0.48540435 0.08276728 0.32293748 2 31 O 0.48959545 0.58068838 0.31399039 2 32 O 0.15005244 0.08247770 0.32293344 2 33 O 0.14524090 0.57968668 0.31304403 2 34 O 0.81768614 0.08105537 0.32328282 2 35 O 0.81612528 0.58788612 0.32957321 2 36 O 0.81763988 0.41897456 0.31002781 3 37 Zn 0.81745947 0.91384497 0.31090651 3 38 Zn 0.15330286 0.40082532 0.30771612 3 39 Zn 0.15121845 0.91396734 0.30963422 3 40 Zn 0.48222157 0.40227465 0.30786214 3 41 Zn 0.48445916 0.91407161 0.30969591 3 42 Zn 0.65225694 0.16537334 0.30971137 3 43 Zn 0.66295071 0.67448882 0.30732828 3 44 Zn 0.31766698 0.16662465 0.31059381 3 45 Zn 0.31825181 0.67222059 0.30785597 3 46 Zn 0.98318637 0.16505721 0.30971137 3 47 Zn 0.96957894 0.67555395 0.30716174 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 0.15021569 0.58866158 0.39937367 1 133 Al 0.48137769 0.58977566 0.39894993 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 -3.5752 D Electric field for dipole correction = -0.000000 0.000000 0.000988 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.4055 -118087.6034 -118087.6049 0.0327 -4.1249 Dipole moment in unit cell = 0.0000 -0.0000 -5.0117 D Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e siesta: 2 -118087.4862 -118087.3468 -118087.3521 0.0433 -4.1017 Dipole moment in unit cell = 0.0000 -0.0000 -4.1937 D Electric field for dipole correction = -0.000000 0.000000 0.001159 Ry/Bohr/e siesta: 3 -118087.3965 -118087.5013 -118087.5028 0.0180 -4.1130 Dipole moment in unit cell = 0.0000 -0.0000 -4.1460 D Electric field for dipole correction = -0.000000 0.000000 0.001146 Ry/Bohr/e siesta: 4 -118087.3947 -118087.4994 -118087.5021 0.0176 -4.1175 Dipole moment in unit cell = 0.0000 -0.0000 -3.8905 D Electric field for dipole correction = -0.000000 0.000000 0.001075 Ry/Bohr/e siesta: 5 -118087.3943 -118087.4022 -118087.4048 0.0074 -4.1700 Dipole moment in unit cell = 0.0000 -0.0000 -3.9678 D Electric field for dipole correction = -0.000000 0.000000 0.001097 Ry/Bohr/e siesta: 6 -118087.3908 -118087.3926 -118087.3945 0.0038 -4.1442 Dipole moment in unit cell = 0.0000 -0.0000 -3.9822 D Electric field for dipole correction = -0.000000 0.000000 0.001101 Ry/Bohr/e siesta: 7 -118087.3896 -118087.3872 -118087.3900 0.0025 -4.1309 Dipole moment in unit cell = 0.0000 -0.0000 -3.9340 D Electric field for dipole correction = -0.000000 0.000000 0.001087 Ry/Bohr/e siesta: 8 -118087.3899 -118087.3863 -118087.3898 0.0010 -4.1366 Dipole moment in unit cell = 0.0000 -0.0000 -3.9236 D Electric field for dipole correction = -0.000000 0.000000 0.001084 Ry/Bohr/e siesta: 9 -118087.3899 -118087.3861 -118087.3892 0.0008 -4.1365 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: 10 -118087.3899 -118087.3878 -118087.3908 0.0003 -4.1358 Dipole moment in unit cell = 0.0000 -0.0000 -3.9153 D Electric field for dipole correction = -0.000000 0.000000 0.001082 Ry/Bohr/e siesta: E_KS(eV) = -118087.3881 siesta: Atomic forces (eV/Ang): 1 0.062763 0.512926 0.180292 2 -0.021233 -0.478467 0.150767 3 0.020003 0.071056 0.108602 4 0.769723 0.387029 0.422711 5 0.016406 0.050128 0.126651 6 -1.072961 0.208276 0.684432 7 -0.035544 -0.132919 -0.053236 8 0.016194 -0.350438 0.117140 9 -0.126186 0.168739 -0.252691 10 -0.050241 -0.375504 0.195014 11 -0.047348 0.434288 0.110440 12 0.347511 -0.777509 -0.383863 13 -0.014003 -0.227294 0.292862 14 0.181258 0.320738 0.082850 15 0.055506 -0.167192 0.300364 16 -0.243574 0.224859 0.110440 17 0.139256 0.190530 0.022690 18 0.184025 0.262023 -0.172461 19 -0.241523 -0.031391 0.195517 20 0.419692 -0.896649 0.504590 21 0.249678 -0.068624 0.200003 22 -0.335339 -0.976690 1.278574 23 -0.000188 -0.120525 -0.065812 24 -0.009689 -0.071385 0.254212 25 0.077759 0.162063 -0.196425 26 -0.024929 -0.293644 -0.434335 27 -0.009817 0.169731 -0.226655 28 -0.003325 -0.304974 -0.450262 29 -0.069201 -0.163285 -0.773809 30 0.022480 0.028995 0.228959 31 -0.126349 -0.037338 -0.101671 32 -0.172480 0.102303 -0.066993 33 0.129961 -0.021260 -0.090315 34 0.168993 0.274723 -0.029902 35 -0.010812 0.198533 -0.039006 36 0.069776 -0.118581 -0.612303 37 0.020255 0.134028 -0.204917 38 0.042132 0.060445 -0.001078 39 0.192041 -0.228817 -0.093156 40 -0.023307 0.052088 0.105128 41 -0.232746 -0.317432 -0.155480 42 -0.018359 0.051973 0.093425 43 -0.041470 -0.071722 -0.113051 44 0.154537 0.443604 -0.621523 45 0.008476 0.152568 0.056002 46 -0.100291 0.056199 -0.600122 47 0.026798 -0.065148 -0.059044 48 -0.146847 0.398107 -0.426543 49 0.000130 0.256909 0.966047 50 0.004119 -0.263651 0.775073 51 0.036600 -0.252822 -0.163197 52 -0.016168 -0.187675 0.515368 53 -0.035768 -0.218399 -0.085113 54 0.012988 -0.193697 0.529970 55 0.010124 0.214630 0.734810 56 0.349585 0.047411 0.402025 57 -0.011233 0.211419 0.666139 58 -0.381253 0.051829 0.249295 59 -0.005114 0.238213 0.882166 60 0.015599 0.097388 0.115366 61 -0.018514 0.054295 0.118716 62 -0.020260 -0.044579 -0.393635 63 -0.011241 0.108453 0.115808 64 -0.123651 0.027069 0.063485 65 0.038421 0.103256 0.115995 66 0.145972 0.019756 0.101382 67 0.000394 -0.258103 -0.389276 68 0.002477 0.032448 -0.235632 69 0.026650 -0.254567 -0.264132 70 -0.028810 0.234866 -0.277931 71 -0.022870 -0.258382 -0.265383 72 0.030788 0.228146 -0.270362 73 0.002642 -0.004724 -0.023289 74 0.000799 0.000756 0.110940 75 0.006030 -0.008572 -0.016668 76 0.031544 0.000842 0.117474 77 -0.004196 -0.009154 -0.019186 78 -0.028373 0.000175 0.115880 79 0.000591 0.059687 0.049079 80 -0.000732 -0.024165 0.045129 81 -0.015754 0.058078 0.084605 82 0.005488 -0.046844 0.075779 83 0.017891 0.058512 0.089482 84 -0.002949 -0.048104 0.080337 85 0.002509 0.000067 0.082735 86 0.001700 0.073502 0.009562 87 -0.001408 0.016711 0.098664 88 -0.001548 0.081605 0.050509 89 -0.003234 -0.001437 0.091488 90 -0.003081 0.072811 0.018135 91 0.010934 -0.049598 -0.151858 92 0.010082 0.005072 -0.130038 93 -0.000117 -0.045400 -0.167585 94 0.000062 0.007379 -0.126338 95 -0.011784 -0.050230 -0.159521 96 -0.010693 0.010216 -0.126175 97 0.000026 0.029590 0.156559 98 0.000572 0.010674 0.183670 99 -0.000818 0.032362 0.161560 100 -0.000666 0.013915 0.184830 101 0.001355 0.031151 0.161048 102 0.001615 0.013325 0.184599 103 0.002342 -0.011244 0.037082 104 0.002349 -0.028070 0.022872 105 0.000464 -0.010713 0.033394 106 0.001103 -0.027360 0.016347 107 -0.002314 -0.009378 0.035390 108 -0.002253 -0.026596 0.020321 109 -0.001851 -0.168723 -0.166268 110 0.000013 -0.168161 -0.183787 111 0.001945 -0.167636 -0.166678 112 0.000259 -0.167288 -0.183790 113 -0.001160 -0.166084 -0.167737 114 -0.001204 -0.167698 -0.184052 115 0.000221 0.057892 -0.207914 116 0.000167 0.080596 -0.206054 117 -0.001308 0.057609 -0.206541 118 -0.002209 0.078681 -0.206716 119 0.000779 0.054265 -0.205988 120 0.000179 0.080857 -0.203729 121 0.000303 0.070324 -0.343534 122 -0.000136 0.062378 -0.337269 123 0.000078 0.070863 -0.337532 124 0.000324 0.063597 -0.333779 125 -0.000457 0.069790 -0.351373 126 0.000025 0.061011 -0.348540 127 0.000036 -0.029291 -0.204985 128 -0.000066 -0.030983 -0.206919 129 0.000041 -0.030175 -0.209874 130 -0.000028 -0.031290 -0.209146 131 -0.000062 -0.028135 -0.196676 132 0.000027 -0.029349 -0.195313 133 1.162632 0.029191 -0.221524 134 -1.146500 0.027838 -0.279129 ---------------------------------------- Tot 0.218653 -1.331701 -1.064043 ---------------------------------------- Max 1.278574 Res 0.245720 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.278574 constrained Stress-tensor-Voigt (kbar): -17.68 -15.88 -10.07 0.02 0.13 -0.14 (Free)E + p*V (eV/cell) -118039.2785 Target enthalpy (eV/cell) -118087.3913 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 1.999 0.574 0.030 0.216 0.215 0.184 0.094 0.076 0.122 0.121 0.075 0.091 0.091 0.109 134 2.029 0.611 0.027 0.217 0.210 0.183 0.095 0.079 0.128 0.120 0.072 0.089 0.091 0.109 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.718 1.827 -0.020 1.699 1.670 1.757 -0.091 -0.070 -0.083 0.005 0.008 0.003 0.004 0.008 2 6.788 1.854 -0.033 1.652 1.916 1.668 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 3 6.795 1.842 -0.031 1.632 1.930 1.697 -0.070 -0.148 -0.085 0.006 0.006 0.004 0.006 0.007 4 6.758 1.833 -0.031 1.799 1.688 1.709 -0.101 -0.080 -0.090 0.008 0.006 0.004 0.007 0.006 5 6.795 1.842 -0.031 1.632 1.929 1.698 -0.070 -0.148 -0.085 0.006 0.006 0.004 0.006 0.007 6 6.744 1.833 -0.029 1.790 1.689 1.695 -0.099 -0.078 -0.086 0.008 0.006 0.004 0.007 0.006 7 6.778 1.855 -0.033 1.651 1.899 1.684 -0.072 -0.149 -0.085 0.006 0.007 0.005 0.006 0.006 8 6.791 1.846 -0.032 1.666 1.921 1.662 -0.085 -0.146 -0.070 0.007 0.006 0.004 0.006 0.006 9 6.722 1.823 -0.018 1.710 1.672 1.756 -0.093 -0.073 -0.081 0.004 0.008 0.003 0.004 0.008 10 6.790 1.853 -0.033 1.653 1.917 1.669 -0.084 -0.145 -0.070 0.007 0.006 0.004 0.006 0.006 11 6.788 1.848 -0.033 1.618 1.925 1.701 -0.069 -0.146 -0.085 0.006 0.006 0.004 0.006 0.007 12 6.658 1.736 0.030 1.741 1.729 1.579 -0.063 -0.061 -0.049 0.006 0.004 0.003 0.002 0.003 25 6.791 1.865 -0.043 1.765 1.737 1.739 -0.107 -0.103 -0.096 0.007 0.008 0.006 0.007 0.006 26 6.792 1.861 -0.041 1.737 1.741 1.764 -0.096 -0.104 -0.103 0.006 0.007 0.006 0.008 0.006 27 6.788 1.865 -0.043 1.765 1.736 1.736 -0.107 -0.102 -0.095 0.007 0.008 0.006 0.007 0.006 28 6.790 1.861 -0.041 1.734 1.740 1.765 -0.095 -0.103 -0.103 0.006 0.007 0.006 0.008 0.006 29 6.780 1.861 -0.039 1.791 1.709 1.725 -0.108 -0.099 -0.091 0.006 0.007 0.006 0.007 0.005 30 6.788 1.864 -0.043 1.725 1.732 1.775 -0.092 -0.102 -0.104 0.006 0.007 0.006 0.008 0.006 31 6.803 1.860 -0.042 1.732 1.783 1.743 -0.098 -0.111 -0.097 0.006 0.008 0.005 0.008 0.006 32 6.818 1.882 -0.056 1.799 1.708 1.755 -0.115 -0.085 -0.109 0.008 0.009 0.007 0.008 0.008 33 6.803 1.860 -0.042 1.731 1.783 1.743 -0.098 -0.111 -0.097 0.006 0.008 0.005 0.008 0.006 34 6.809 1.887 -0.057 1.799 1.687 1.756 -0.114 -0.080 -0.109 0.007 0.009 0.007 0.008 0.008 35 6.803 1.860 -0.042 1.726 1.785 1.745 -0.096 -0.112 -0.097 0.006 0.008 0.005 0.007 0.006 36 6.765 1.875 -0.044 1.786 1.690 1.727 -0.103 -0.096 -0.104 0.006 0.007 0.007 0.007 0.007 49 6.813 1.855 -0.041 1.765 1.737 1.772 -0.103 -0.101 -0.105 0.007 0.007 0.006 0.007 0.007 50 6.810 1.855 -0.041 1.763 1.753 1.755 -0.103 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.833 1.857 -0.046 1.782 1.751 1.772 -0.109 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.771 1.751 1.763 -0.105 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.833 1.856 -0.045 1.782 1.751 1.772 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.820 1.855 -0.042 1.771 1.751 1.762 -0.105 -0.103 -0.103 0.007 0.008 0.006 0.007 0.006 55 6.811 1.856 -0.041 1.752 1.758 1.763 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.825 1.858 -0.045 1.775 1.746 1.772 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.753 1.757 1.764 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.826 1.858 -0.045 1.776 1.745 1.774 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.804 1.856 -0.040 1.746 1.756 1.760 -0.099 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 60 6.833 1.854 -0.043 1.769 1.768 1.774 -0.107 -0.109 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 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 -0.042 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 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.223 0.384 0.239 1.972 1.976 1.975 1.982 1.967 0.007 0.007 0.008 0.004 0.005 0.252 0.239 0.206 14 11.192 0.360 0.237 1.970 1.982 1.974 1.978 1.969 0.006 0.003 0.007 0.007 0.007 0.200 0.238 0.254 15 11.223 0.386 0.237 1.972 1.976 1.975 1.982 1.967 0.007 0.007 0.008 0.004 0.005 0.251 0.239 0.207 16 11.193 0.360 0.237 1.969 1.982 1.974 1.978 1.969 0.006 0.003 0.007 0.007 0.007 0.200 0.238 0.255 17 11.184 0.415 0.204 1.977 1.978 1.974 1.987 1.965 0.009 0.008 0.007 0.003 0.006 0.236 0.225 0.190 18 11.248 0.429 0.240 1.968 1.982 1.974 1.975 1.961 0.007 0.004 0.009 0.010 0.005 0.182 0.241 0.262 19 11.172 0.336 0.233 1.971 1.978 1.974 1.979 1.969 0.007 0.005 0.007 0.005 0.007 0.229 0.235 0.236 20 11.218 0.298 0.357 1.978 1.976 1.956 1.967 1.982 0.004 0.009 0.007 0.007 0.005 0.235 0.217 0.220 21 11.173 0.338 0.232 1.971 1.979 1.974 1.979 1.969 0.007 0.005 0.007 0.005 0.007 0.229 0.235 0.236 22 11.228 0.331 0.345 1.979 1.976 1.953 1.966 1.983 0.004 0.009 0.007 0.008 0.004 0.231 0.214 0.216 23 11.178 0.348 0.227 1.970 1.980 1.974 1.982 1.970 0.007 0.005 0.007 0.004 0.007 0.233 0.232 0.232 24 11.185 0.342 0.242 1.977 1.981 1.974 1.975 1.971 0.006 0.005 0.008 0.005 0.006 0.234 0.237 0.221 37 11.247 0.458 0.178 1.977 1.979 1.974 1.977 1.979 0.005 0.005 0.007 0.006 0.005 0.221 0.234 0.241 38 11.218 0.400 0.206 1.978 1.979 1.977 1.979 1.974 0.006 0.005 0.007 0.005 0.005 0.242 0.228 0.226 39 11.192 0.316 0.264 1.980 1.978 1.971 1.977 1.974 0.004 0.004 0.007 0.006 0.006 0.222 0.243 0.241 40 11.205 0.399 0.204 1.978 1.979 1.975 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.236 0.227 0.224 41 11.189 0.315 0.263 1.980 1.978 1.971 1.977 1.975 0.004 0.004 0.006 0.006 0.006 0.222 0.242 0.240 42 11.207 0.401 0.203 1.978 1.979 1.975 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.236 0.227 0.224 43 11.213 0.412 0.199 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.220 0.224 0.240 44 11.222 0.317 0.275 1.978 1.976 1.970 1.978 1.977 0.005 0.006 0.007 0.005 0.004 0.242 0.252 0.231 45 11.240 0.432 0.193 1.974 1.980 1.977 1.980 1.978 0.005 0.005 0.007 0.006 0.006 0.227 0.226 0.244 46 11.165 0.341 0.235 1.973 1.978 1.972 1.981 1.974 0.007 0.005 0.007 0.005 0.006 0.225 0.235 0.221 47 11.212 0.410 0.200 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.221 0.225 0.241 48 11.224 0.317 0.277 1.978 1.976 1.969 1.978 1.977 0.006 0.006 0.007 0.005 0.004 0.241 0.253 0.230 61 11.171 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 62 11.182 0.327 0.243 1.976 1.981 1.973 1.981 1.976 0.005 0.004 0.005 0.004 0.005 0.232 0.238 0.232 63 11.169 0.334 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 64 11.146 0.310 0.245 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.221 0.230 65 11.170 0.334 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 66 11.144 0.310 0.245 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.220 0.229 67 11.184 0.341 0.234 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.234 0.235 0.228 68 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.232 0.231 69 11.176 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.226 70 11.180 0.345 0.230 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.233 0.232 71 11.176 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.225 72 11.180 0.346 0.230 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.233 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 0.0433 * Maximum dynamic memory allocated = 383 MB siesta: ============================== Begin CG move = 30 ============================== outcoor: Atomic coordinates (fractional): 0.48090323 0.45360246 0.38043847 2 1 O 0.48307549 0.91908786 0.38044491 2 2 O 0.98269922 0.16988403 0.37738122 2 3 O 1.00915399 0.65745080 0.38223548 2 4 O 0.65247751 0.16915875 0.37751167 2 5 O 0.62579396 0.65889358 0.38261896 2 6 O 0.81697227 0.43097016 0.38321084 2 7 O 0.81774485 0.91114416 0.37979271 2 8 O 0.15320547 0.45269899 0.38117311 2 9 O 0.15158445 0.91925371 0.38039918 2 10 O 0.31767360 0.16633734 0.37876867 2 11 O 0.31584207 0.64871422 0.41025817 2 12 O 0.67161948 0.32962121 0.36850223 3 13 Zn 0.64784254 0.84529816 0.36926836 3 14 Zn 0.96427807 0.33138490 0.36871537 3 15 Zn 0.98753158 0.84404939 0.36930019 3 16 Zn 0.31658536 0.33043368 0.37108686 3 17 Zn 0.31739245 0.85021700 0.36905754 3 18 Zn 0.48540599 0.08802721 0.36745628 3 19 Zn 0.56665149 0.55467212 0.34907646 3 20 Zn 0.14979200 0.08805055 0.36747759 3 21 Zn 0.07390654 0.55746313 0.34876682 3 22 Zn 0.81777985 0.07907103 0.36856509 3 23 Zn 0.81762055 0.59462411 0.37282792 3 24 Zn 0.65111733 0.34138060 0.32571039 2 25 O 0.64950386 0.82957927 0.32602185 2 26 O 0.98401221 0.34141704 0.32580437 2 27 O 0.98610558 0.82960455 0.32611452 2 28 O 0.31788453 0.34047897 0.32790145 2 29 O 0.31751070 0.82777459 0.32580641 2 30 O 0.48503831 0.08277957 0.32295806 2 31 O 0.48972535 0.58135593 0.31364811 2 32 O 0.15045139 0.08252621 0.32295604 2 33 O 0.14481797 0.58100115 0.31267336 2 34 O 0.81762318 0.08182523 0.32340808 2 35 O 0.81623090 0.58818491 0.32940382 2 36 O 0.81780355 0.42047424 0.30987456 3 37 Zn 0.81758760 0.91432850 0.31106289 3 38 Zn 0.15446233 0.39993087 0.30765806 3 39 Zn 0.15132772 0.91454795 0.30972745 3 40 Zn 0.48076360 0.40126519 0.30774654 3 41 Zn 0.48419272 0.91464663 0.30978513 3 42 Zn 0.65230695 0.16533253 0.30964056 3 43 Zn 0.66362015 0.67660421 0.30687341 3 44 Zn 0.31769637 0.16762859 0.31078776 3 45 Zn 0.31759397 0.67269345 0.30749641 3 46 Zn 0.98308653 0.16501263 0.30967769 3 47 Zn 0.96858860 0.67756903 0.30677289 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 0.15514962 0.59041731 0.39884268 1 133 Al 0.47645347 0.59206300 0.39850395 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 -4.6159 D Electric field for dipole correction = -0.000000 0.000000 0.001276 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.9151 -118087.3029 -118087.3061 0.0753 -4.2787 Dipole moment in unit cell = 0.0000 -0.0000 -4.2863 D Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e siesta: 2 -118088.1224 -118087.7031 -118087.7031 0.0898 -3.8607 Dipole moment in unit cell = 0.0000 -0.0000 -4.4437 D Electric field for dipole correction = -0.000000 0.000000 0.001228 Ry/Bohr/e siesta: 3 -118087.8536 -118087.5504 -118087.5623 0.0266 -4.0827 Dipole moment in unit cell = 0.0000 -0.0000 -4.4069 D Electric field for dipole correction = -0.000000 0.000000 0.001218 Ry/Bohr/e siesta: 4 -118087.8628 -118087.5781 -118087.5784 0.0241 -4.0636 Dipole moment in unit cell = 0.0000 -0.0000 -3.8722 D Electric field for dipole correction = -0.000000 0.000000 0.001070 Ry/Bohr/e siesta: 5 -118087.8445 -118087.7375 -118087.7380 0.0087 -4.1604 Dipole moment in unit cell = 0.0000 -0.0000 -3.8559 D Electric field for dipole correction = -0.000000 0.000000 0.001066 Ry/Bohr/e siesta: 6 -118087.8461 -118087.7572 -118087.7574 0.0120 -4.1553 Dipole moment in unit cell = 0.0000 -0.0000 -4.2698 D Electric field for dipole correction = -0.000000 0.000000 0.001180 Ry/Bohr/e siesta: 7 -118087.8339 -118087.8056 -118087.8058 0.0031 -4.1456 Dipole moment in unit cell = 0.0000 -0.0000 -4.2599 D Electric field for dipole correction = -0.000000 0.000000 0.001177 Ry/Bohr/e siesta: 8 -118087.8339 -118087.8069 -118087.8070 0.0032 -4.1457 Dipole moment in unit cell = 0.0000 -0.0000 -4.2133 D Electric field for dipole correction = -0.000000 0.000000 0.001165 Ry/Bohr/e siesta: 9 -118087.8337 -118087.8179 -118087.8181 0.0018 -4.1555 Dipole moment in unit cell = 0.0000 -0.0000 -4.2298 D Electric field for dipole correction = -0.000000 0.000000 0.001169 Ry/Bohr/e siesta: 10 -118087.8334 -118087.8234 -118087.8235 0.0010 -4.1520 Dipole moment in unit cell = 0.0000 -0.0000 -4.2325 D Electric field for dipole correction = -0.000000 0.000000 0.001170 Ry/Bohr/e siesta: 11 -118087.8335 -118087.8254 -118087.8256 0.0007 -4.1510 Dipole moment in unit cell = 0.0000 -0.0000 -4.2207 D Electric field for dipole correction = -0.000000 0.000000 0.001167 Ry/Bohr/e siesta: 12 -118087.8336 -118087.8293 -118087.8295 0.0003 -4.1527 Dipole moment in unit cell = 0.0000 -0.0000 -4.2210 D Electric field for dipole correction = -0.000000 0.000000 0.001167 Ry/Bohr/e siesta: E_KS(eV) = -118087.8296 siesta: Atomic forces (eV/Ang): 1 -0.207165 0.066156 0.064029 2 -0.021699 -0.074839 0.098726 3 0.074541 -0.077371 0.113497 4 0.601264 0.376533 0.367568 5 -0.063862 -0.140895 0.144590 6 -0.681492 0.304519 0.321683 7 -0.011913 -0.057696 -0.100465 8 0.047100 -0.090806 0.190431 9 0.087537 -0.105139 -0.215105 10 0.042531 -0.107175 0.111585 11 -0.013568 0.473656 0.101677 12 0.027130 -0.481831 -0.453650 13 -0.259380 -0.033191 0.227806 14 0.049100 0.054576 -0.056015 15 0.232024 -0.192387 0.261451 16 -0.116674 0.132384 -0.058201 17 0.149348 0.447683 -0.060265 18 0.021608 0.217625 -0.275851 19 -0.067622 -0.283103 0.150985 20 0.193562 -0.702155 0.171074 21 0.051016 -0.265859 0.147097 22 0.020437 -0.472007 0.225257 23 0.014209 0.033490 0.004902 24 -0.047450 0.191439 0.297430 25 0.035740 0.136699 -0.036276 26 0.030175 -0.012257 -0.253566 27 -0.003636 0.133739 -0.041765 28 -0.051586 -0.034343 -0.272025 29 -0.046382 -0.339836 -0.332969 30 0.013714 0.090332 0.086913 31 -0.049434 0.050474 0.006408 32 0.138608 -0.023420 0.482409 33 0.053149 0.061375 0.010210 34 -0.270946 -0.034752 0.773482 35 -0.009451 0.152699 0.015860 36 0.037088 -0.156465 -0.231333 37 -0.004529 0.011778 -0.267356 38 0.017234 0.007355 -0.042076 39 0.067282 0.110451 -0.134398 40 0.009431 -0.087496 0.091251 41 -0.090325 0.098643 -0.165060 42 -0.031965 -0.088383 0.076888 43 -0.094157 -0.044054 -0.082133 44 -0.122128 0.417239 -0.293434 45 -0.000917 0.177975 -0.022790 46 0.021845 -0.018557 -0.200050 47 0.086133 -0.044001 -0.043642 48 0.021483 0.389094 -0.129592 49 -0.000670 0.255764 0.918158 50 0.003375 -0.250357 0.805596 51 0.028283 -0.290182 -0.222341 52 -0.017999 -0.183189 0.542127 53 -0.024337 -0.255896 -0.171603 54 0.015927 -0.188619 0.554391 55 0.017190 0.213230 0.757998 56 0.381227 0.066152 0.189908 57 -0.020610 0.208579 0.692810 58 -0.418682 0.072792 0.036537 59 -0.002804 0.235218 0.897533 60 0.017986 0.130376 -0.071807 61 -0.015978 0.039538 0.103442 62 -0.014036 -0.048741 -0.416460 63 -0.035108 0.101681 0.113191 64 -0.131788 0.012781 0.111708 65 0.059664 0.097846 0.115707 66 0.146635 0.003871 0.149757 67 -0.003840 -0.253674 -0.398549 68 0.002034 0.032483 -0.238284 69 0.044980 -0.233143 -0.263402 70 -0.022677 0.242593 -0.287627 71 -0.037710 -0.235834 -0.266386 72 0.025682 0.241332 -0.280071 73 0.001987 -0.001751 -0.016131 74 -0.000387 -0.000687 0.111004 75 0.010383 -0.007635 -0.015709 76 0.034887 0.002160 0.116700 77 -0.007931 -0.008302 -0.018787 78 -0.030845 0.001502 0.112590 79 0.001192 0.058570 0.037978 80 -0.000359 -0.022095 0.040958 81 -0.020027 0.054424 0.084872 82 0.004362 -0.044606 0.073724 83 0.021591 0.054853 0.091150 84 -0.002161 -0.046747 0.079968 85 0.005347 0.001885 0.079541 86 0.003320 0.072877 0.010306 87 -0.001701 0.021110 0.101529 88 -0.002429 0.081274 0.052865 89 -0.005774 -0.000010 0.087476 90 -0.003792 0.072079 0.017276 91 0.014410 -0.049606 -0.148329 92 0.010919 0.003691 -0.128975 93 0.000429 -0.044868 -0.168198 94 0.000647 0.003952 -0.126641 95 -0.015817 -0.050878 -0.156761 96 -0.012119 0.008914 -0.125397 97 0.000119 0.028576 0.155720 98 0.000801 0.010776 0.182703 99 -0.001460 0.031874 0.162171 100 -0.001113 0.014178 0.184157 101 0.001894 0.030769 0.161838 102 0.001912 0.013596 0.184316 103 0.002203 -0.011461 0.037076 104 0.002205 -0.027428 0.023571 105 0.001192 -0.010749 0.032602 106 0.001498 -0.027068 0.016255 107 -0.002950 -0.009506 0.034255 108 -0.002512 -0.026297 0.020030 109 -0.002488 -0.168683 -0.166312 110 -0.000303 -0.168291 -0.183401 111 0.002491 -0.167654 -0.166677 112 0.000421 -0.167510 -0.183207 113 -0.001075 -0.165883 -0.168315 114 -0.001053 -0.167573 -0.183724 115 0.000656 0.058411 -0.207839 116 0.000600 0.080113 -0.205834 117 -0.001614 0.058115 -0.206587 118 -0.002549 0.078271 -0.206658 119 0.000648 0.054509 -0.205095 120 0.000083 0.080462 -0.203322 121 0.000436 0.070203 -0.343475 122 -0.000022 0.062502 -0.337310 123 0.000047 0.070709 -0.337361 124 0.000304 0.063785 -0.333775 125 -0.000609 0.069671 -0.351342 126 -0.000039 0.061170 -0.348619 127 0.000054 -0.029314 -0.205023 128 -0.000060 -0.030975 -0.206972 129 0.000040 -0.030189 -0.209908 130 -0.000034 -0.031251 -0.209195 131 -0.000081 -0.028168 -0.196717 132 0.000028 -0.029346 -0.195367 133 0.633970 0.010745 -0.173379 134 -0.384664 -0.155370 -0.360358 ---------------------------------------- Tot 0.128859 -0.161675 -0.560541 ---------------------------------------- Max 0.918158 Res 0.194109 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.773482 constrained Stress-tensor-Voigt (kbar): -17.99 -15.89 -8.62 -0.02 -0.02 -0.14 (Free)E + p*V (eV/cell) -118040.9614 Target enthalpy (eV/cell) -118087.8297 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 1.976 0.553 0.030 0.216 0.207 0.178 0.094 0.079 0.125 0.124 0.075 0.094 0.091 0.110 134 1.989 0.564 0.029 0.218 0.207 0.177 0.094 0.080 0.127 0.124 0.073 0.093 0.093 0.110 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.728 1.826 -0.021 1.715 1.681 1.750 -0.095 -0.072 -0.083 0.005 0.007 0.003 0.004 0.008 2 6.788 1.855 -0.034 1.661 1.910 1.663 -0.086 -0.144 -0.068 0.007 0.006 0.005 0.007 0.006 3 6.795 1.841 -0.031 1.629 1.929 1.701 -0.069 -0.148 -0.086 0.006 0.006 0.004 0.006 0.007 4 6.752 1.829 -0.028 1.794 1.695 1.702 -0.100 -0.080 -0.089 0.008 0.006 0.003 0.007 0.006 5 6.796 1.842 -0.031 1.630 1.928 1.702 -0.069 -0.148 -0.086 0.006 0.006 0.004 0.006 0.007 6 6.742 1.826 -0.026 1.787 1.696 1.693 -0.097 -0.079 -0.086 0.007 0.006 0.003 0.006 0.005 7 6.773 1.856 -0.033 1.646 1.888 1.688 -0.071 -0.147 -0.085 0.006 0.007 0.005 0.006 0.007 8 6.795 1.847 -0.033 1.675 1.915 1.661 -0.086 -0.145 -0.069 0.007 0.006 0.004 0.007 0.006 9 6.731 1.825 -0.021 1.720 1.680 1.752 -0.097 -0.074 -0.082 0.005 0.008 0.003 0.004 0.008 10 6.788 1.855 -0.034 1.659 1.911 1.664 -0.085 -0.144 -0.068 0.007 0.006 0.005 0.007 0.006 11 6.791 1.849 -0.033 1.618 1.922 1.705 -0.069 -0.146 -0.085 0.006 0.006 0.004 0.006 0.007 12 6.692 1.738 0.025 1.749 1.739 1.610 -0.063 -0.069 -0.056 0.005 0.004 0.004 0.003 0.003 25 6.787 1.868 -0.044 1.761 1.735 1.739 -0.107 -0.102 -0.095 0.007 0.008 0.006 0.007 0.006 26 6.790 1.861 -0.041 1.736 1.741 1.761 -0.094 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 27 6.784 1.867 -0.043 1.761 1.734 1.735 -0.107 -0.102 -0.094 0.007 0.008 0.006 0.007 0.006 28 6.789 1.861 -0.041 1.734 1.740 1.763 -0.094 -0.104 -0.103 0.006 0.007 0.006 0.008 0.006 29 6.785 1.862 -0.041 1.791 1.716 1.724 -0.108 -0.101 -0.090 0.006 0.007 0.006 0.007 0.005 30 6.786 1.864 -0.042 1.731 1.724 1.774 -0.093 -0.100 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.801 1.859 -0.042 1.730 1.783 1.743 -0.097 -0.111 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.806 1.880 -0.054 1.788 1.718 1.741 -0.112 -0.089 -0.105 0.007 0.008 0.007 0.008 0.008 33 6.801 1.859 -0.042 1.730 1.783 1.743 -0.097 -0.111 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.796 1.884 -0.054 1.789 1.697 1.744 -0.111 -0.085 -0.105 0.007 0.008 0.007 0.008 0.007 35 6.802 1.860 -0.042 1.725 1.784 1.744 -0.096 -0.111 -0.096 0.006 0.008 0.005 0.007 0.006 36 6.761 1.880 -0.046 1.785 1.688 1.723 -0.102 -0.097 -0.104 0.006 0.007 0.007 0.007 0.007 49 6.814 1.854 -0.041 1.765 1.737 1.773 -0.103 -0.101 -0.105 0.007 0.007 0.006 0.007 0.007 50 6.809 1.855 -0.041 1.762 1.753 1.755 -0.103 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.833 1.857 -0.046 1.782 1.752 1.771 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.771 1.751 1.762 -0.105 -0.103 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.833 1.857 -0.045 1.782 1.752 1.771 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.770 1.751 1.762 -0.105 -0.103 -0.103 0.007 0.008 0.006 0.007 0.006 55 6.811 1.856 -0.041 1.753 1.756 1.764 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.828 1.858 -0.045 1.776 1.747 1.774 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.754 1.755 1.765 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.828 1.859 -0.046 1.777 1.746 1.775 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.803 1.856 -0.040 1.746 1.757 1.758 -0.099 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 60 6.836 1.855 -0.043 1.769 1.769 1.776 -0.107 -0.109 -0.108 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.762 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.831 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.767 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 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 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.226 0.382 0.245 1.971 1.976 1.975 1.982 1.966 0.007 0.007 0.008 0.004 0.005 0.252 0.239 0.206 14 11.190 0.357 0.240 1.970 1.983 1.974 1.977 1.967 0.006 0.003 0.007 0.007 0.007 0.201 0.237 0.252 15 11.227 0.384 0.243 1.972 1.976 1.975 1.982 1.966 0.007 0.007 0.008 0.004 0.005 0.252 0.239 0.207 16 11.190 0.357 0.240 1.970 1.983 1.974 1.977 1.968 0.006 0.003 0.007 0.007 0.007 0.201 0.237 0.252 17 11.188 0.426 0.199 1.977 1.978 1.975 1.987 1.965 0.009 0.008 0.008 0.003 0.006 0.235 0.222 0.189 18 11.244 0.419 0.249 1.968 1.981 1.974 1.974 1.959 0.007 0.004 0.009 0.010 0.005 0.182 0.241 0.262 19 11.179 0.345 0.229 1.972 1.980 1.975 1.980 1.971 0.006 0.004 0.007 0.005 0.007 0.229 0.234 0.236 20 11.230 0.297 0.344 1.979 1.976 1.961 1.970 1.982 0.004 0.008 0.007 0.007 0.004 0.237 0.228 0.225 21 11.179 0.345 0.228 1.972 1.980 1.975 1.980 1.971 0.006 0.004 0.007 0.005 0.007 0.229 0.234 0.236 22 11.237 0.323 0.337 1.979 1.976 1.959 1.969 1.983 0.004 0.009 0.008 0.007 0.004 0.234 0.225 0.220 23 11.181 0.350 0.227 1.972 1.980 1.974 1.983 1.971 0.007 0.005 0.007 0.004 0.007 0.232 0.231 0.233 24 11.198 0.356 0.238 1.977 1.982 1.975 1.975 1.971 0.006 0.005 0.008 0.005 0.006 0.233 0.234 0.226 37 11.242 0.450 0.181 1.977 1.979 1.974 1.977 1.979 0.005 0.005 0.007 0.006 0.005 0.221 0.234 0.240 38 11.224 0.405 0.204 1.978 1.979 1.977 1.980 1.974 0.006 0.005 0.007 0.005 0.005 0.243 0.229 0.228 39 11.191 0.311 0.268 1.980 1.978 1.971 1.977 1.974 0.004 0.004 0.007 0.006 0.006 0.225 0.243 0.239 40 11.208 0.402 0.202 1.978 1.979 1.975 1.979 1.975 0.006 0.006 0.007 0.005 0.005 0.236 0.227 0.225 41 11.189 0.311 0.266 1.980 1.978 1.971 1.977 1.974 0.004 0.004 0.006 0.006 0.006 0.225 0.242 0.239 42 11.209 0.404 0.202 1.978 1.979 1.975 1.979 1.975 0.006 0.006 0.007 0.005 0.005 0.236 0.227 0.225 43 11.215 0.416 0.197 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.219 0.225 0.240 44 11.221 0.311 0.279 1.978 1.975 1.969 1.978 1.976 0.005 0.006 0.007 0.005 0.004 0.243 0.252 0.232 45 11.239 0.427 0.195 1.974 1.980 1.977 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.228 0.227 0.244 46 11.167 0.349 0.228 1.973 1.978 1.972 1.981 1.975 0.006 0.005 0.007 0.005 0.006 0.225 0.233 0.223 47 11.214 0.414 0.198 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.219 0.225 0.241 48 11.221 0.311 0.280 1.978 1.975 1.969 1.978 1.977 0.005 0.006 0.007 0.005 0.004 0.242 0.252 0.232 61 11.171 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 62 11.181 0.324 0.244 1.976 1.981 1.972 1.981 1.976 0.005 0.004 0.005 0.004 0.005 0.232 0.238 0.232 63 11.169 0.334 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 64 11.144 0.309 0.245 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.220 0.229 65 11.170 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 66 11.142 0.309 0.245 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.220 0.229 67 11.185 0.341 0.235 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.234 0.235 0.228 68 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.232 0.231 69 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.181 0.344 0.231 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.233 0.232 71 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.231 0.226 72 11.181 0.345 0.230 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.233 0.232 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 385 MB siesta: ============================== Begin CG move = 31 ============================== outcoor: Atomic coordinates (fractional): 0.48180132 0.45676982 0.38024868 2 1 O 0.48300825 0.91737115 0.38108799 2 2 O 0.98238677 0.16974427 0.37762046 2 3 O 1.01129835 0.65842094 0.38245629 2 4 O 0.65289812 0.16888009 0.37777493 2 5 O 0.62255637 0.65928150 0.38315926 2 6 O 0.81676208 0.43095754 0.38377362 2 7 O 0.81765260 0.90981708 0.38044815 2 8 O 0.15200183 0.45479355 0.38065236 2 9 O 0.15148031 0.91783950 0.38104970 2 10 O 0.31749893 0.16653871 0.37918765 2 11 O 0.31722767 0.64467620 0.41224876 2 12 O 0.67438779 0.32796883 0.36877074 3 13 Zn 0.64831266 0.84729546 0.36964373 3 14 Zn 0.96179958 0.33023337 0.36902920 3 15 Zn 0.98696079 0.84555337 0.36969788 3 16 Zn 0.31704591 0.33015580 0.37133252 3 17 Zn 0.31782694 0.85139737 0.36918884 3 18 Zn 0.48457334 0.08843659 0.36778671 3 19 Zn 0.57690759 0.54856966 0.34867613 3 20 Zn 0.15062709 0.08827484 0.36781538 3 21 Zn 0.06457702 0.55117778 0.34880997 3 22 Zn 0.81781513 0.07767640 0.36888219 3 23 Zn 0.81731786 0.59485770 0.37363888 3 24 Zn 0.65155525 0.34283411 0.32567757 2 25 O 0.64933922 0.82902849 0.32594292 2 26 O 0.98378955 0.34287708 0.32575867 2 27 O 0.98621300 0.82915244 0.32605972 2 28 O 0.31768359 0.34060457 0.32745341 2 29 O 0.31757279 0.82770402 0.32619796 2 30 O 0.48467227 0.08279186 0.32297864 2 31 O 0.48985524 0.58202349 0.31330584 2 32 O 0.15085033 0.08257472 0.32297864 2 33 O 0.14439503 0.58231563 0.31230269 2 34 O 0.81756021 0.08259510 0.32353335 2 35 O 0.81633652 0.58848369 0.32923443 2 36 O 0.81796722 0.42197393 0.30972131 3 37 Zn 0.81771574 0.91481202 0.31121928 3 38 Zn 0.15562181 0.39903642 0.30759999 3 39 Zn 0.15143698 0.91512857 0.30982068 3 40 Zn 0.47930564 0.40025572 0.30763094 3 41 Zn 0.48392627 0.91522164 0.30987436 3 42 Zn 0.65235696 0.16529173 0.30956975 3 43 Zn 0.66428959 0.67871960 0.30641854 3 44 Zn 0.31772575 0.16863253 0.31098171 3 45 Zn 0.31693613 0.67316631 0.30713684 3 46 Zn 0.98298668 0.16496805 0.30964401 3 47 Zn 0.96759825 0.67958412 0.30638404 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 0.16008355 0.59217304 0.39831170 1 133 Al 0.47152926 0.59435033 0.39805797 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 -4.3377 D Electric field for dipole correction = -0.000000 0.000000 0.001199 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.9812 -118087.4034 -118087.4035 0.0568 -4.3924 Dipole moment in unit cell = 0.0000 -0.0000 -6.9936 D Electric field for dipole correction = -0.000000 0.000000 0.001933 Ry/Bohr/e siesta: 2 -118088.2482 -118087.7418 -118087.7418 0.0544 -3.7155 Dipole moment in unit cell = 0.0000 -0.0000 -5.5226 D Electric field for dipole correction = -0.000000 0.000000 0.001526 Ry/Bohr/e siesta: 3 -118087.9234 -118087.6183 -118087.6195 0.0209 -4.0768 Dipole moment in unit cell = 0.0000 -0.0000 -5.4402 D Electric field for dipole correction = -0.000000 0.000000 0.001504 Ry/Bohr/e siesta: 4 -118087.9225 -118087.6480 -118087.6480 0.0183 -4.0762 Dipole moment in unit cell = 0.0000 -0.0000 -4.2044 D Electric field for dipole correction = -0.000000 0.000000 0.001162 Ry/Bohr/e siesta: 5 -118087.9137 -118087.8216 -118087.8216 0.0117 -4.2144 Dipole moment in unit cell = 0.0000 -0.0000 -4.4267 D Electric field for dipole correction = -0.000000 0.000000 0.001224 Ry/Bohr/e siesta: 6 -118087.9043 -118087.8525 -118087.8525 0.0058 -4.2105 Dipole moment in unit cell = 0.0000 -0.0000 -4.5845 D Electric field for dipole correction = -0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 7 -118087.9018 -118087.8656 -118087.8656 0.0033 -4.2061 Dipole moment in unit cell = 0.0000 -0.0000 -4.6089 D Electric field for dipole correction = -0.000000 0.000000 0.001274 Ry/Bohr/e siesta: 8 -118087.9001 -118087.8819 -118087.8819 0.0018 -4.2160 Dipole moment in unit cell = 0.0000 -0.0000 -4.6199 D Electric field for dipole correction = -0.000000 0.000000 0.001277 Ry/Bohr/e siesta: 9 -118087.9000 -118087.8827 -118087.8827 0.0018 -4.2147 Dipole moment in unit cell = 0.0000 -0.0000 -4.6345 D Electric field for dipole correction = -0.000000 0.000000 0.001281 Ry/Bohr/e siesta: 10 -118087.8997 -118087.8919 -118087.8919 0.0010 -4.2131 Dipole moment in unit cell = 0.0000 -0.0000 -4.6291 D Electric field for dipole correction = -0.000000 0.000000 0.001279 Ry/Bohr/e siesta: 11 -118087.8998 -118087.8925 -118087.8925 0.0009 -4.2135 Dipole moment in unit cell = 0.0000 -0.0000 -4.6177 D Electric field for dipole correction = -0.000000 0.000000 0.001276 Ry/Bohr/e siesta: 12 -118087.8998 -118087.8957 -118087.8957 0.0002 -4.2143 Dipole moment in unit cell = 0.0000 -0.0000 -4.6180 D Electric field for dipole correction = -0.000000 0.000000 0.001276 Ry/Bohr/e siesta: E_KS(eV) = -118087.8976 siesta: Atomic forces (eV/Ang): 1 -0.489220 -0.400302 -0.056790 2 0.000045 0.291185 0.083136 3 0.123221 -0.239924 0.106992 4 0.462072 0.358992 0.250853 5 -0.140859 -0.351860 0.146121 6 -0.287347 0.427209 0.019319 7 0.011015 -0.003353 -0.123591 8 0.079937 0.169454 0.193848 9 0.391544 -0.350269 -0.124507 10 0.135308 0.149860 0.047519 11 0.024471 0.499598 0.143967 12 -0.480416 -0.261750 -0.493646 13 -0.561588 0.323113 0.200431 14 -0.099688 -0.504225 -0.271927 15 0.560289 -0.129237 0.243182 16 0.040327 -0.132701 -0.288432 17 0.145359 0.751735 -0.179625 18 -0.153228 0.245546 -0.376936 19 0.123209 -0.513081 0.054532 20 -0.146254 -0.139096 -0.014034 21 -0.163813 -0.454106 0.027991 22 0.339494 -0.382531 -0.583537 23 0.025187 0.211639 0.109492 24 -0.055802 0.473663 0.459199 25 -0.000014 0.134498 0.124629 26 0.086902 0.283832 -0.081824 27 -0.003284 0.119777 0.138014 28 -0.099253 0.247221 -0.102206 29 -0.018861 -0.532180 0.082753 30 0.004699 0.161570 -0.071667 31 0.027172 0.144796 0.118743 32 0.462464 -0.186338 0.965010 33 -0.022763 0.149362 0.115098 34 -0.691235 -0.303865 1.296534 35 -0.008213 0.120488 0.073768 36 0.009859 -0.209026 0.070996 37 -0.017141 -0.214350 -0.321780 38 -0.013004 -0.025483 -0.082393 39 -0.050657 0.409752 -0.191138 40 0.038989 -0.202375 0.083778 41 -0.013418 0.445916 -0.174887 42 -0.033116 -0.213005 0.062442 43 -0.139257 -0.030113 -0.063755 44 -0.367767 0.273065 -0.071037 45 -0.013809 0.161992 -0.154693 46 0.150455 -0.098152 0.270486 47 0.147786 -0.025371 -0.028567 48 0.203058 0.096649 0.054583 49 -0.001692 0.251185 0.873302 50 0.002619 -0.234409 0.836593 51 0.017758 -0.333003 -0.279887 52 -0.020277 -0.175407 0.570544 53 -0.010098 -0.298927 -0.257305 54 0.019220 -0.180192 0.580582 55 0.024829 0.211364 0.786889 56 0.413724 0.081266 -0.048327 57 -0.030741 0.205221 0.725116 58 -0.457023 0.090948 -0.189957 59 -0.000457 0.230915 0.915234 60 0.021659 0.167912 -0.280880 61 -0.013331 0.023203 0.085453 62 -0.007973 -0.049357 -0.438657 63 -0.060150 0.093775 0.108363 64 -0.141452 0.000859 0.167363 65 0.081945 0.091298 0.113281 66 0.149078 -0.009609 0.205574 67 -0.008042 -0.246275 -0.407513 68 0.001595 0.027328 -0.240443 69 0.065013 -0.209111 -0.264514 70 -0.015985 0.248363 -0.298786 71 -0.054325 -0.210487 -0.269305 72 0.020051 0.254208 -0.293637 73 0.001357 0.001677 -0.007121 74 -0.001600 -0.002922 0.110609 75 0.014977 -0.006284 -0.013238 76 0.038634 0.002914 0.114781 77 -0.011879 -0.007058 -0.016867 78 -0.033732 0.002238 0.108125 79 0.001717 0.056619 0.027141 80 0.000051 -0.018781 0.036369 81 -0.024730 0.049889 0.085963 82 0.003158 -0.041396 0.071888 83 0.025749 0.050327 0.093747 84 -0.001273 -0.044426 0.079849 85 0.008356 0.004117 0.075268 86 0.005245 0.071777 0.011407 87 -0.002009 0.025989 0.103619 88 -0.003311 0.080568 0.056062 89 -0.008480 0.001824 0.082374 90 -0.004805 0.070863 0.016795 91 0.018049 -0.048745 -0.144864 92 0.012024 0.001565 -0.128300 93 0.000981 -0.043701 -0.169154 94 0.001242 -0.000217 -0.127463 95 -0.020015 -0.050657 -0.154060 96 -0.013811 0.006855 -0.125024 97 0.000216 0.027484 0.155247 98 0.000992 0.010985 0.181495 99 -0.002172 0.031333 0.163169 100 -0.001651 0.014549 0.183383 101 0.002488 0.030288 0.163054 102 0.002230 0.014009 0.183922 103 0.002067 -0.011890 0.037127 104 0.002076 -0.026608 0.024548 105 0.001959 -0.011033 0.031801 106 0.001932 -0.026571 0.016243 107 -0.003606 -0.009847 0.033094 108 -0.002860 -0.025818 0.019800 109 -0.003159 -0.168776 -0.166634 110 -0.000665 -0.168380 -0.182930 111 0.003070 -0.167799 -0.166955 112 0.000630 -0.167688 -0.182558 113 -0.000982 -0.165778 -0.169200 114 -0.000903 -0.167394 -0.183406 115 0.001122 0.059151 -0.207904 116 0.001075 0.079481 -0.205734 117 -0.001951 0.058843 -0.206777 118 -0.002935 0.077702 -0.206712 119 0.000517 0.054973 -0.204320 120 -0.000015 0.079907 -0.202954 121 0.000608 0.070041 -0.343451 122 0.000072 0.062711 -0.337478 123 0.000016 0.070472 -0.337230 124 0.000260 0.064064 -0.333853 125 -0.000755 0.069470 -0.351346 126 -0.000111 0.061383 -0.348805 127 0.000075 -0.029334 -0.204956 128 -0.000055 -0.030943 -0.206931 129 0.000038 -0.030199 -0.209835 130 -0.000041 -0.031182 -0.209151 131 -0.000100 -0.028200 -0.196652 132 0.000030 -0.029319 -0.195326 133 0.107516 0.009437 -0.127739 134 0.473032 -0.334074 -0.465688 ---------------------------------------- Tot 0.104754 0.257771 -0.388211 ---------------------------------------- Max 1.296534 Res 0.228005 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.296534 constrained Stress-tensor-Voigt (kbar): -18.27 -15.94 -7.46 -0.04 -0.22 -0.10 (Free)E + p*V (eV/cell) -118041.9429 Target enthalpy (eV/cell) -118087.8976 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 1.967 0.543 0.031 0.217 0.201 0.173 0.093 0.082 0.128 0.125 0.075 0.097 0.092 0.110 134 1.964 0.529 0.032 0.219 0.205 0.172 0.093 0.080 0.126 0.127 0.076 0.098 0.095 0.111 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.734 1.824 -0.021 1.728 1.694 1.740 -0.098 -0.075 -0.082 0.005 0.007 0.003 0.003 0.007 2 6.786 1.856 -0.034 1.668 1.903 1.657 -0.087 -0.143 -0.065 0.007 0.006 0.005 0.007 0.006 3 6.794 1.841 -0.031 1.627 1.928 1.702 -0.068 -0.147 -0.087 0.006 0.006 0.003 0.006 0.007 4 6.745 1.824 -0.025 1.787 1.703 1.692 -0.098 -0.080 -0.086 0.007 0.006 0.003 0.006 0.005 5 6.795 1.841 -0.031 1.628 1.926 1.703 -0.067 -0.147 -0.087 0.006 0.006 0.004 0.006 0.007 6 6.738 1.820 -0.022 1.782 1.705 1.686 -0.095 -0.081 -0.084 0.007 0.005 0.003 0.006 0.005 7 6.767 1.857 -0.033 1.642 1.877 1.691 -0.070 -0.144 -0.084 0.006 0.007 0.005 0.006 0.007 8 6.798 1.848 -0.034 1.684 1.909 1.660 -0.088 -0.144 -0.067 0.007 0.006 0.004 0.007 0.006 9 6.737 1.826 -0.023 1.728 1.690 1.746 -0.099 -0.075 -0.083 0.005 0.007 0.003 0.003 0.008 10 6.785 1.856 -0.034 1.665 1.905 1.658 -0.087 -0.143 -0.066 0.007 0.006 0.005 0.007 0.006 11 6.793 1.849 -0.034 1.620 1.920 1.706 -0.069 -0.145 -0.084 0.006 0.006 0.004 0.006 0.007 12 6.713 1.747 0.020 1.752 1.740 1.629 -0.060 -0.076 -0.059 0.004 0.005 0.005 0.004 0.003 25 6.784 1.871 -0.044 1.757 1.733 1.740 -0.107 -0.102 -0.095 0.007 0.008 0.006 0.007 0.006 26 6.788 1.861 -0.041 1.735 1.741 1.758 -0.093 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 27 6.782 1.870 -0.044 1.757 1.733 1.736 -0.107 -0.102 -0.094 0.007 0.007 0.006 0.007 0.006 28 6.788 1.861 -0.041 1.734 1.740 1.759 -0.093 -0.103 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.791 1.863 -0.042 1.790 1.724 1.722 -0.107 -0.103 -0.089 0.006 0.007 0.006 0.007 0.005 30 6.783 1.864 -0.042 1.736 1.716 1.773 -0.094 -0.099 -0.103 0.006 0.006 0.006 0.007 0.006 31 6.800 1.859 -0.042 1.729 1.782 1.743 -0.097 -0.111 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.793 1.878 -0.051 1.776 1.731 1.728 -0.109 -0.092 -0.102 0.007 0.007 0.006 0.007 0.007 33 6.800 1.859 -0.042 1.728 1.782 1.743 -0.096 -0.111 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.783 1.882 -0.051 1.778 1.708 1.730 -0.108 -0.089 -0.101 0.007 0.008 0.006 0.007 0.007 35 6.801 1.861 -0.042 1.725 1.784 1.743 -0.096 -0.111 -0.096 0.006 0.007 0.006 0.007 0.006 36 6.760 1.886 -0.048 1.783 1.688 1.720 -0.101 -0.098 -0.105 0.006 0.007 0.007 0.007 0.007 49 6.815 1.854 -0.041 1.766 1.737 1.774 -0.103 -0.100 -0.105 0.007 0.007 0.006 0.007 0.007 50 6.808 1.855 -0.040 1.761 1.753 1.755 -0.103 -0.104 -0.100 0.007 0.007 0.006 0.007 0.006 51 6.832 1.857 -0.046 1.781 1.752 1.769 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.770 1.751 1.761 -0.105 -0.103 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.833 1.857 -0.046 1.782 1.752 1.770 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.770 1.751 1.761 -0.105 -0.103 -0.103 0.007 0.008 0.006 0.007 0.006 55 6.812 1.856 -0.041 1.754 1.755 1.765 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.831 1.859 -0.046 1.777 1.748 1.775 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.755 1.753 1.766 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.830 1.859 -0.047 1.778 1.747 1.775 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.803 1.855 -0.040 1.745 1.758 1.757 -0.098 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 60 6.839 1.855 -0.044 1.770 1.770 1.778 -0.108 -0.109 -0.109 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.764 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.762 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.831 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.764 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.767 1.749 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 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 -0.042 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 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.229 0.379 0.253 1.970 1.976 1.975 1.982 1.965 0.007 0.007 0.008 0.004 0.004 0.253 0.240 0.205 14 11.188 0.355 0.244 1.971 1.983 1.974 1.976 1.966 0.006 0.003 0.008 0.008 0.007 0.203 0.236 0.249 15 11.230 0.380 0.249 1.971 1.976 1.975 1.982 1.966 0.007 0.007 0.008 0.004 0.005 0.253 0.240 0.207 16 11.187 0.353 0.243 1.971 1.983 1.974 1.977 1.967 0.006 0.003 0.007 0.007 0.007 0.202 0.237 0.250 17 11.191 0.436 0.196 1.978 1.979 1.975 1.988 1.965 0.009 0.008 0.008 0.003 0.007 0.234 0.218 0.189 18 11.240 0.409 0.258 1.968 1.979 1.974 1.973 1.956 0.007 0.004 0.009 0.010 0.006 0.184 0.242 0.261 19 11.186 0.353 0.225 1.973 1.980 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.229 0.233 0.236 20 11.245 0.303 0.329 1.979 1.976 1.967 1.972 1.981 0.004 0.008 0.008 0.007 0.005 0.239 0.238 0.229 21 11.185 0.352 0.225 1.973 1.980 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.229 0.233 0.236 22 11.248 0.321 0.327 1.979 1.976 1.964 1.972 1.982 0.004 0.008 0.008 0.007 0.005 0.236 0.236 0.223 23 11.183 0.351 0.227 1.972 1.980 1.974 1.983 1.972 0.007 0.005 0.007 0.004 0.007 0.232 0.230 0.233 24 11.210 0.367 0.236 1.977 1.982 1.976 1.974 1.971 0.007 0.005 0.008 0.005 0.007 0.232 0.231 0.232 37 11.235 0.440 0.186 1.977 1.979 1.974 1.977 1.979 0.005 0.005 0.007 0.006 0.005 0.221 0.235 0.239 38 11.231 0.410 0.203 1.978 1.979 1.977 1.980 1.974 0.006 0.005 0.007 0.005 0.005 0.243 0.230 0.230 39 11.190 0.307 0.270 1.980 1.978 1.971 1.976 1.974 0.004 0.004 0.007 0.006 0.006 0.228 0.243 0.238 40 11.210 0.405 0.201 1.978 1.979 1.975 1.979 1.976 0.006 0.006 0.007 0.005 0.005 0.235 0.227 0.225 41 11.188 0.307 0.269 1.980 1.978 1.971 1.976 1.974 0.004 0.004 0.006 0.006 0.006 0.228 0.242 0.237 42 11.211 0.407 0.200 1.978 1.979 1.975 1.979 1.976 0.006 0.006 0.007 0.005 0.005 0.235 0.227 0.226 43 11.216 0.419 0.195 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.218 0.225 0.241 44 11.219 0.306 0.283 1.978 1.974 1.969 1.978 1.976 0.005 0.006 0.007 0.006 0.004 0.244 0.251 0.234 45 11.238 0.422 0.198 1.974 1.980 1.977 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.228 0.227 0.245 46 11.169 0.355 0.223 1.972 1.978 1.972 1.981 1.975 0.006 0.005 0.007 0.005 0.006 0.225 0.232 0.226 47 11.216 0.418 0.196 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.218 0.225 0.241 48 11.218 0.305 0.284 1.978 1.974 1.969 1.978 1.976 0.005 0.006 0.007 0.006 0.004 0.244 0.251 0.233 61 11.172 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 62 11.180 0.321 0.246 1.976 1.981 1.972 1.981 1.976 0.005 0.004 0.005 0.004 0.005 0.232 0.238 0.231 63 11.169 0.334 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 64 11.142 0.308 0.245 1.976 1.979 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.220 0.229 65 11.170 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 66 11.140 0.308 0.245 1.976 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.219 0.228 67 11.186 0.340 0.235 1.976 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.234 0.236 0.229 68 11.181 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.232 0.231 69 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 70 11.182 0.344 0.231 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.234 0.233 71 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 72 11.181 0.344 0.231 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.234 0.232 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 386 MB siesta: ============================== Begin CG move = 32 ============================== outcoor: Atomic coordinates (fractional): 0.48145401 0.45554494 0.38032207 2 1 O 0.48303426 0.91803504 0.38083930 2 2 O 0.98250760 0.16979832 0.37752794 2 3 O 1.01046908 0.65804577 0.38237090 2 4 O 0.65273546 0.16898786 0.37767312 2 5 O 0.62380841 0.65913148 0.38295031 2 6 O 0.81684337 0.43096242 0.38355598 2 7 O 0.81768828 0.91033029 0.38019468 2 8 O 0.15246730 0.45398354 0.38085375 2 9 O 0.15152058 0.91838641 0.38079813 2 10 O 0.31756648 0.16646084 0.37902562 2 11 O 0.31669183 0.64623779 0.41147895 2 12 O 0.67331722 0.32860784 0.36866690 3 13 Zn 0.64813086 0.84652306 0.36949857 3 14 Zn 0.96275807 0.33067869 0.36890784 3 15 Zn 0.98718153 0.84497175 0.36954409 3 16 Zn 0.31686781 0.33026326 0.37123752 3 17 Zn 0.31765891 0.85094090 0.36913806 3 18 Zn 0.48489534 0.08827827 0.36765892 3 19 Zn 0.57294134 0.55092961 0.34883094 3 20 Zn 0.15030414 0.08818810 0.36768475 3 21 Zn 0.06818494 0.55360846 0.34879328 3 22 Zn 0.81780149 0.07821573 0.36875956 3 23 Zn 0.81743492 0.59476736 0.37332527 3 24 Zn 0.65138590 0.34227201 0.32569027 2 25 O 0.64940289 0.82924148 0.32597345 2 26 O 0.98387565 0.34231245 0.32577634 2 27 O 0.98617146 0.82932728 0.32608091 2 28 O 0.31776130 0.34055600 0.32762668 2 29 O 0.31754878 0.82773131 0.32604654 2 30 O 0.48481383 0.08278710 0.32297068 2 31 O 0.48980501 0.58176533 0.31343820 2 32 O 0.15069605 0.08255596 0.32296990 2 33 O 0.14455859 0.58180729 0.31244604 2 34 O 0.81758456 0.08229737 0.32348491 2 35 O 0.81629568 0.58836815 0.32929993 2 36 O 0.81790392 0.42139397 0.30978058 3 37 Zn 0.81766619 0.91462503 0.31115880 3 38 Zn 0.15517341 0.39938232 0.30762245 3 39 Zn 0.15139473 0.91490403 0.30978462 3 40 Zn 0.47986946 0.40064610 0.30767564 3 41 Zn 0.48402931 0.91499927 0.30983986 3 42 Zn 0.65233762 0.16530751 0.30959714 3 43 Zn 0.66403070 0.67790154 0.30659445 3 44 Zn 0.31771439 0.16824428 0.31090671 3 45 Zn 0.31719054 0.67298345 0.30727589 3 46 Zn 0.98302530 0.16498529 0.30965704 3 47 Zn 0.96798124 0.67880484 0.30653442 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 0.15817550 0.59149406 0.39851704 1 133 Al 0.47343356 0.59346577 0.39823044 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 -4.0928 D Electric field for dipole correction = -0.000000 0.000000 0.001131 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.9393 -118088.0435 -118088.0435 0.0244 -4.1706 Dipole moment in unit cell = 0.0000 -0.0000 -5.4122 D Electric field for dipole correction = -0.000000 0.000000 0.001496 Ry/Bohr/e siesta: 2 -118087.9750 -118087.8954 -118087.8954 0.0339 -4.1696 Dipole moment in unit cell = 0.0000 -0.0000 -4.6940 D Electric field for dipole correction = -0.000000 0.000000 0.001297 Ry/Bohr/e siesta: 3 -118087.9274 -118087.9826 -118087.9826 0.0132 -4.1695 Dipole moment in unit cell = 0.0000 -0.0000 -4.5916 D Electric field for dipole correction = -0.000000 0.000000 0.001269 Ry/Bohr/e siesta: 4 -118087.9251 -118087.9644 -118087.9645 0.0094 -4.1874 Dipole moment in unit cell = 0.0000 -0.0000 -4.4517 D Electric field for dipole correction = -0.000000 0.000000 0.001230 Ry/Bohr/e siesta: 5 -118087.9263 -118087.9346 -118087.9346 0.0055 -4.2132 Dipole moment in unit cell = 0.0000 -0.0000 -4.4862 D Electric field for dipole correction = -0.000000 0.000000 0.001240 Ry/Bohr/e siesta: 6 -118087.9246 -118087.9234 -118087.9235 0.0018 -4.1879 Dipole moment in unit cell = 0.0000 -0.0000 -4.5053 D Electric field for dipole correction = -0.000000 0.000000 0.001245 Ry/Bohr/e siesta: 7 -118087.9244 -118087.9218 -118087.9218 0.0017 -4.1837 Dipole moment in unit cell = 0.0000 -0.0000 -4.4483 D Electric field for dipole correction = -0.000000 0.000000 0.001230 Ry/Bohr/e siesta: 8 -118087.9244 -118087.9219 -118087.9219 0.0009 -4.1878 Dipole moment in unit cell = 0.0000 -0.0000 -4.4478 D Electric field for dipole correction = -0.000000 0.000000 0.001229 Ry/Bohr/e siesta: 9 -118087.9244 -118087.9221 -118087.9221 0.0007 -4.1872 Dipole moment in unit cell = 0.0000 -0.0000 -4.4591 D Electric field for dipole correction = -0.000000 0.000000 0.001232 Ry/Bohr/e siesta: 10 -118087.9243 -118087.9230 -118087.9230 0.0005 -4.1858 Dipole moment in unit cell = 0.0000 -0.0000 -4.4586 D Electric field for dipole correction = -0.000000 0.000000 0.001232 Ry/Bohr/e siesta: E_KS(eV) = -118087.9233 siesta: Atomic forces (eV/Ang): 1 -0.378648 -0.200881 0.002290 2 -0.011730 0.157467 0.072645 3 0.105093 -0.175484 0.111230 4 0.516716 0.368230 0.298883 5 -0.111610 -0.268323 0.147517 6 -0.456975 0.380260 0.119726 7 0.002509 -0.023228 -0.112071 8 0.067290 0.070724 0.196644 9 0.270881 -0.250653 -0.171578 10 0.101122 0.053927 0.059256 11 0.009023 0.490295 0.122923 12 -0.286485 -0.354980 -0.448234 13 -0.483778 0.187615 0.198088 14 -0.039865 -0.270087 -0.176578 15 0.452010 -0.175301 0.262067 16 -0.018206 -0.006400 -0.189441 17 0.150753 0.634117 -0.120718 18 -0.088087 0.225850 -0.338336 19 0.055353 -0.424761 0.094575 20 -0.098264 -0.435495 0.045966 21 -0.087568 -0.387006 0.076350 22 0.065328 -0.646420 -0.305835 23 0.022488 0.144548 0.074159 24 -0.052676 0.359583 0.461206 25 0.013380 0.134550 0.062758 26 0.065000 0.168163 -0.147663 27 -0.003217 0.123927 0.069387 28 -0.081231 0.137121 -0.167557 29 -0.030296 -0.457107 -0.073389 30 0.008153 0.134512 -0.012460 31 -0.002181 0.107704 0.074714 32 0.339532 -0.119682 0.790418 33 0.006081 0.115008 0.074044 34 -0.537827 -0.209613 1.127066 35 -0.008325 0.131619 0.051564 36 0.019429 -0.187752 -0.036576 37 -0.007226 -0.133880 -0.303693 38 -0.001956 -0.011441 -0.062049 39 -0.001010 0.294628 -0.164188 40 0.026383 -0.167024 0.086570 41 -0.043983 0.318676 -0.170614 42 -0.029986 -0.165390 0.071355 43 -0.121360 -0.033998 -0.072265 44 -0.282862 0.373218 -0.127210 45 -0.006068 0.170697 -0.100876 46 0.099964 -0.069541 0.087828 47 0.121969 -0.029631 -0.034521 48 0.128929 0.243838 0.000795 49 -0.001328 0.253400 0.890866 50 0.002883 -0.240624 0.824753 51 0.022229 -0.316130 -0.257587 52 -0.019444 -0.178587 0.559614 53 -0.015969 -0.281958 -0.224041 54 0.017986 -0.183587 0.570506 55 0.021884 0.211997 0.775671 56 0.401494 0.076157 0.046265 57 -0.026795 0.206420 0.712546 58 -0.442444 0.084650 -0.100859 59 -0.001365 0.232582 0.908803 60 0.020020 0.152969 -0.196803 61 -0.014360 0.029575 0.092469 62 -0.010253 -0.049270 -0.430532 63 -0.050485 0.096951 0.110205 64 -0.137511 0.005232 0.145127 65 0.073352 0.093962 0.114193 66 0.147887 -0.004680 0.183134 67 -0.006466 -0.249335 -0.404483 68 0.001778 0.029778 -0.239837 69 0.057216 -0.218526 -0.264018 70 -0.018620 0.246518 -0.295015 71 -0.047826 -0.220419 -0.268095 72 0.022270 0.249449 -0.288708 73 0.001606 0.000296 -0.010695 74 -0.001174 -0.002029 0.110620 75 0.013187 -0.006890 -0.014279 76 0.037197 0.002735 0.115530 77 -0.010376 -0.007614 -0.017708 78 -0.032594 0.002062 0.109854 79 0.001505 0.057434 0.031071 80 -0.000080 -0.020143 0.038173 81 -0.022899 0.051698 0.085411 82 0.003691 -0.042675 0.072503 83 0.024122 0.052123 0.092610 84 -0.001660 -0.045354 0.079804 85 0.007198 0.003241 0.077002 86 0.004466 0.072240 0.011046 87 -0.001891 0.024097 0.102935 88 -0.002972 0.080848 0.054791 89 -0.007434 0.001097 0.084427 90 -0.004380 0.071373 0.017047 91 0.016644 -0.049159 -0.146133 92 0.011565 0.002445 -0.128524 93 0.000771 -0.044201 -0.168685 94 0.001007 0.001438 -0.127093 95 -0.018397 -0.050830 -0.155039 96 -0.013125 0.007710 -0.125125 97 0.000199 0.027914 0.155370 98 0.000914 0.010911 0.181970 99 -0.001894 0.031544 0.162700 100 -0.001446 0.014398 0.183665 101 0.002254 0.030473 0.162508 102 0.002113 0.013854 0.184074 103 0.002120 -0.011694 0.037094 104 0.002128 -0.026966 0.024142 105 0.001659 -0.010899 0.032118 106 0.001760 -0.026785 0.016221 107 -0.003351 -0.009684 0.033543 108 -0.002724 -0.026022 0.019877 109 -0.002902 -0.168709 -0.166453 110 -0.000519 -0.168332 -0.183088 111 0.002841 -0.167707 -0.166791 112 0.000540 -0.167606 -0.182791 113 -0.001016 -0.165788 -0.168798 114 -0.000960 -0.167456 -0.183505 115 0.000939 0.058824 -0.207846 116 0.000889 0.079723 -0.205759 117 -0.001815 0.058520 -0.206671 118 -0.002779 0.077917 -0.206672 119 0.000566 0.054749 -0.204601 120 0.000025 0.080119 -0.203082 121 0.000522 0.070126 -0.343342 122 0.000024 0.062636 -0.337286 123 0.000024 0.070585 -0.337158 124 0.000270 0.063963 -0.333707 125 -0.000710 0.069564 -0.351227 126 -0.000096 0.061294 -0.348614 127 0.000067 -0.029337 -0.205097 128 -0.000057 -0.030971 -0.207059 129 0.000039 -0.030207 -0.209979 130 -0.000040 -0.031223 -0.209280 131 -0.000093 -0.028198 -0.196794 132 0.000030 -0.029345 -0.195454 133 0.310177 0.009366 -0.148123 134 0.142655 -0.266768 -0.426241 ---------------------------------------- Tot -0.169574 -0.106555 -0.284247 ---------------------------------------- Max 1.127066 Res 0.207899 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.127066 constrained Stress-tensor-Voigt (kbar): -18.17 -15.92 -7.89 -0.02 -0.15 -0.12 (Free)E + p*V (eV/cell) -118041.6204 Target enthalpy (eV/cell) -118087.9233 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 1.969 0.545 0.031 0.216 0.203 0.175 0.093 0.081 0.127 0.125 0.075 0.096 0.092 0.110 134 1.972 0.541 0.031 0.218 0.206 0.174 0.093 0.080 0.126 0.126 0.075 0.096 0.094 0.111 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.732 1.825 -0.021 1.723 1.689 1.744 -0.097 -0.074 -0.083 0.005 0.007 0.003 0.003 0.007 2 6.787 1.856 -0.034 1.666 1.906 1.659 -0.087 -0.143 -0.066 0.007 0.006 0.005 0.007 0.006 3 6.794 1.841 -0.031 1.628 1.928 1.702 -0.068 -0.147 -0.086 0.006 0.006 0.003 0.006 0.007 4 6.748 1.826 -0.026 1.790 1.700 1.696 -0.098 -0.080 -0.087 0.007 0.006 0.003 0.006 0.005 5 6.796 1.842 -0.031 1.629 1.927 1.702 -0.068 -0.147 -0.087 0.006 0.006 0.004 0.006 0.007 6 6.740 1.822 -0.023 1.784 1.701 1.689 -0.096 -0.080 -0.085 0.007 0.006 0.003 0.006 0.005 7 6.769 1.857 -0.033 1.644 1.882 1.690 -0.071 -0.145 -0.084 0.006 0.007 0.005 0.006 0.007 8 6.797 1.847 -0.033 1.681 1.911 1.660 -0.087 -0.144 -0.068 0.007 0.006 0.004 0.007 0.006 9 6.735 1.826 -0.022 1.725 1.686 1.749 -0.098 -0.075 -0.083 0.005 0.007 0.003 0.004 0.008 10 6.787 1.856 -0.034 1.663 1.908 1.660 -0.086 -0.143 -0.067 0.007 0.006 0.005 0.007 0.006 11 6.792 1.849 -0.034 1.619 1.921 1.706 -0.069 -0.145 -0.085 0.006 0.006 0.004 0.006 0.007 12 6.707 1.743 0.022 1.751 1.741 1.623 -0.061 -0.073 -0.059 0.004 0.004 0.004 0.004 0.003 25 6.785 1.869 -0.044 1.758 1.734 1.739 -0.107 -0.102 -0.095 0.007 0.008 0.006 0.007 0.006 26 6.789 1.861 -0.041 1.735 1.741 1.760 -0.094 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 27 6.783 1.869 -0.043 1.758 1.733 1.735 -0.107 -0.102 -0.094 0.007 0.008 0.006 0.007 0.006 28 6.789 1.861 -0.041 1.734 1.740 1.761 -0.094 -0.103 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.788 1.862 -0.042 1.791 1.721 1.723 -0.107 -0.102 -0.090 0.006 0.007 0.006 0.007 0.005 30 6.784 1.864 -0.042 1.734 1.719 1.773 -0.094 -0.099 -0.103 0.006 0.006 0.006 0.007 0.006 31 6.801 1.859 -0.042 1.729 1.782 1.743 -0.097 -0.111 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.798 1.879 -0.052 1.781 1.725 1.733 -0.110 -0.091 -0.103 0.007 0.008 0.006 0.007 0.008 33 6.801 1.859 -0.042 1.729 1.783 1.743 -0.097 -0.111 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.788 1.882 -0.052 1.782 1.703 1.735 -0.109 -0.088 -0.103 0.007 0.008 0.007 0.007 0.007 35 6.801 1.861 -0.042 1.725 1.784 1.744 -0.096 -0.111 -0.096 0.006 0.007 0.006 0.007 0.006 36 6.760 1.884 -0.047 1.784 1.688 1.721 -0.101 -0.098 -0.104 0.006 0.007 0.007 0.007 0.007 49 6.815 1.854 -0.041 1.765 1.737 1.773 -0.103 -0.100 -0.105 0.007 0.007 0.006 0.007 0.007 50 6.809 1.855 -0.041 1.761 1.753 1.755 -0.103 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.832 1.857 -0.046 1.781 1.752 1.770 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.770 1.751 1.762 -0.105 -0.103 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.833 1.857 -0.046 1.782 1.752 1.770 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.770 1.751 1.761 -0.105 -0.103 -0.103 0.007 0.008 0.006 0.007 0.006 55 6.812 1.856 -0.041 1.754 1.755 1.764 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.830 1.859 -0.046 1.777 1.748 1.775 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.754 1.754 1.765 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.830 1.859 -0.046 1.777 1.746 1.775 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.803 1.855 -0.040 1.745 1.757 1.758 -0.098 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 60 6.838 1.855 -0.044 1.770 1.770 1.777 -0.108 -0.109 -0.108 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.764 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.762 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.831 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.767 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 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 -0.042 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 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.228 0.380 0.250 1.971 1.976 1.975 1.982 1.966 0.007 0.007 0.008 0.004 0.005 0.253 0.239 0.205 14 11.189 0.356 0.242 1.971 1.983 1.974 1.976 1.967 0.006 0.003 0.007 0.007 0.007 0.202 0.237 0.250 15 11.229 0.382 0.247 1.971 1.976 1.975 1.982 1.966 0.007 0.007 0.008 0.004 0.005 0.253 0.240 0.207 16 11.188 0.355 0.242 1.970 1.983 1.974 1.977 1.968 0.006 0.003 0.007 0.007 0.007 0.201 0.237 0.251 17 11.190 0.432 0.197 1.977 1.978 1.975 1.988 1.965 0.009 0.008 0.008 0.003 0.007 0.234 0.219 0.189 18 11.241 0.412 0.254 1.968 1.980 1.974 1.974 1.957 0.007 0.004 0.009 0.010 0.006 0.183 0.242 0.261 19 11.183 0.350 0.226 1.973 1.980 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.229 0.233 0.236 20 11.239 0.301 0.334 1.979 1.976 1.965 1.971 1.981 0.004 0.008 0.008 0.007 0.005 0.238 0.235 0.227 21 11.183 0.350 0.226 1.972 1.980 1.975 1.980 1.971 0.006 0.004 0.007 0.005 0.007 0.229 0.233 0.236 22 11.244 0.321 0.331 1.979 1.976 1.962 1.971 1.982 0.004 0.009 0.008 0.007 0.004 0.235 0.232 0.222 23 11.182 0.350 0.226 1.972 1.980 1.974 1.983 1.972 0.007 0.005 0.007 0.004 0.007 0.232 0.231 0.233 24 11.206 0.363 0.237 1.977 1.982 1.976 1.975 1.971 0.007 0.005 0.008 0.005 0.006 0.233 0.232 0.230 37 11.238 0.444 0.184 1.977 1.979 1.974 1.977 1.979 0.005 0.005 0.007 0.006 0.005 0.221 0.235 0.239 38 11.228 0.408 0.203 1.978 1.979 1.977 1.980 1.974 0.006 0.005 0.007 0.005 0.005 0.243 0.229 0.229 39 11.191 0.309 0.269 1.980 1.978 1.971 1.976 1.974 0.004 0.004 0.007 0.006 0.006 0.227 0.243 0.238 40 11.209 0.404 0.202 1.978 1.979 1.975 1.979 1.975 0.006 0.006 0.007 0.005 0.005 0.235 0.227 0.225 41 11.188 0.308 0.268 1.980 1.978 1.971 1.976 1.974 0.004 0.004 0.006 0.006 0.006 0.227 0.242 0.238 42 11.210 0.406 0.201 1.978 1.979 1.975 1.979 1.975 0.006 0.006 0.007 0.005 0.005 0.235 0.227 0.225 43 11.216 0.418 0.196 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.218 0.225 0.241 44 11.220 0.308 0.281 1.978 1.975 1.969 1.978 1.976 0.005 0.006 0.006 0.005 0.004 0.244 0.251 0.233 45 11.238 0.424 0.197 1.974 1.980 1.977 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.228 0.227 0.244 46 11.168 0.353 0.224 1.972 1.978 1.972 1.981 1.975 0.006 0.005 0.007 0.005 0.006 0.225 0.232 0.225 47 11.215 0.417 0.197 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.219 0.225 0.241 48 11.219 0.307 0.282 1.978 1.974 1.969 1.978 1.976 0.005 0.006 0.007 0.005 0.004 0.243 0.252 0.233 61 11.171 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 62 11.180 0.323 0.245 1.976 1.981 1.972 1.981 1.976 0.005 0.004 0.005 0.004 0.005 0.232 0.238 0.231 63 11.169 0.334 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 64 11.142 0.309 0.245 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.220 0.229 65 11.170 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 66 11.141 0.308 0.245 1.976 1.979 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.219 0.229 67 11.186 0.340 0.235 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.234 0.235 0.229 68 11.181 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.232 0.231 69 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 70 11.181 0.344 0.231 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.234 0.232 71 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 72 11.181 0.344 0.231 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.233 0.232 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 0.0496 * Maximum dynamic memory allocated = 388 MB siesta: ============================== Begin CG move = 33 ============================== outcoor: Atomic coordinates (fractional): 0.47911637 0.45643424 0.38019044 2 1 O 0.48289409 0.91788395 0.38141298 2 2 O 0.98311137 0.16850357 0.37787507 2 3 O 1.01606087 0.66124503 0.38300284 2 4 O 0.65215752 0.16696183 0.37809498 2 5 O 0.61790727 0.66199773 0.38352549 2 6 O 0.81671329 0.43079522 0.38377914 2 7 O 0.81815170 0.90986613 0.38097405 2 8 O 0.15373969 0.45376927 0.38021017 2 9 O 0.15224160 0.91774575 0.38135585 2 10 O 0.31751294 0.16994353 0.37951941 2 11 O 0.31542642 0.64094225 0.41218596 2 12 O 0.67148576 0.32870793 0.36917280 3 13 Zn 0.64815242 0.84610713 0.36948573 3 14 Zn 0.96454626 0.32866409 0.36954761 3 15 Zn 0.98663155 0.84600006 0.36952673 3 16 Zn 0.31838157 0.33438389 0.37122092 3 17 Zn 0.31727585 0.85332032 0.36869443 3 18 Zn 0.48473721 0.08567720 0.36804459 3 19 Zn 0.57947820 0.54361438 0.34861861 3 20 Zn 0.15021068 0.08571223 0.36804672 3 21 Zn 0.06204945 0.54472636 0.34833843 3 22 Zn 0.81800347 0.07820621 0.36910331 3 23 Zn 0.81680494 0.59738280 0.37463556 3 24 Zn 0.65180323 0.34422430 0.32576652 2 25 O 0.64979671 0.82999422 0.32568273 2 26 O 0.98369167 0.34419704 0.32585394 2 27 O 0.98560921 0.82993892 0.32577581 2 28 O 0.31737984 0.33753237 0.32719082 2 29 O 0.31765715 0.82859712 0.32630582 2 30 O 0.48453580 0.08352938 0.32310398 2 31 O 0.49256770 0.58142601 0.31444929 2 32 O 0.15102820 0.08337380 0.32310358 2 33 O 0.14002765 0.58131655 0.31397143 2 34 O 0.81747421 0.08374246 0.32365606 2 35 O 0.81652375 0.58730240 0.32912113 2 36 O 0.81796375 0.42155102 0.30918915 3 37 Zn 0.81774213 0.91489172 0.31117174 3 38 Zn 0.15599184 0.40075141 0.30732036 3 39 Zn 0.15168008 0.91418031 0.30998853 3 40 Zn 0.47848447 0.40209700 0.30732235 3 41 Zn 0.48360360 0.91428270 0.31001675 3 42 Zn 0.65141889 0.16504688 0.30943193 3 43 Zn 0.66228337 0.68195101 0.30606827 3 44 Zn 0.31768761 0.17012233 0.31088476 3 45 Zn 0.31750781 0.67284684 0.30715908 3 46 Zn 0.98391331 0.16475171 0.30957822 3 47 Zn 0.96828932 0.68190168 0.30625854 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 0.16413121 0.59280918 0.39790341 1 133 Al 0.47104587 0.59327915 0.39723580 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 -6.8690 D Electric field for dipole correction = -0.000000 0.000000 0.001899 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118088.3906 -118087.8446 -118087.8446 0.0586 -4.1274 Dipole moment in unit cell = 0.0000 -0.0000 -0.0241 D Electric field for dipole correction = -0.000000 0.000000 0.000007 Ry/Bohr/e siesta: 2 -118089.4048 -118087.9330 -118087.9331 0.1397 -4.1199 Dipole moment in unit cell = 0.0000 -0.0000 -4.7720 D Electric field for dipole correction = -0.000000 0.000000 0.001319 Ry/Bohr/e siesta: 3 -118088.2873 -118087.9852 -118088.0026 0.0355 -4.2604 Dipole moment in unit cell = 0.0000 -0.0000 -4.5985 D Electric field for dipole correction = -0.000000 0.000000 0.001271 Ry/Bohr/e siesta: 4 -118088.2938 -118087.9966 -118087.9966 0.0340 -4.2692 Dipole moment in unit cell = 0.0000 -0.0000 -5.1708 D Electric field for dipole correction = -0.000000 0.000000 0.001429 Ry/Bohr/e siesta: 5 -118088.2657 -118088.1210 -118088.1210 0.0168 -4.1052 Dipole moment in unit cell = 0.0000 -0.0000 -5.2949 D Electric field for dipole correction = -0.000000 0.000000 0.001464 Ry/Bohr/e siesta: 6 -118088.2670 -118088.1320 -118088.1320 0.0179 -4.0851 Dipole moment in unit cell = 0.0000 -0.0000 -5.1612 D Electric field for dipole correction = -0.000000 0.000000 0.001427 Ry/Bohr/e siesta: 7 -118088.2532 -118088.2007 -118088.2008 0.0041 -4.1655 Dipole moment in unit cell = 0.0000 -0.0000 -5.2290 D Electric field for dipole correction = -0.000000 0.000000 0.001445 Ry/Bohr/e siesta: 8 -118088.2524 -118088.2032 -118088.2032 0.0052 -4.1592 Dipole moment in unit cell = 0.0000 -0.0000 -5.3613 D Electric field for dipole correction = -0.000000 0.000000 0.001482 Ry/Bohr/e siesta: 9 -118088.2484 -118088.2217 -118088.2217 0.0024 -4.1490 Dipole moment in unit cell = 0.0000 -0.0000 -5.3569 D Electric field for dipole correction = -0.000000 0.000000 0.001481 Ry/Bohr/e siesta: 10 -118088.2484 -118088.2228 -118088.2228 0.0023 -4.1501 Dipole moment in unit cell = 0.0000 -0.0000 -5.3419 D Electric field for dipole correction = -0.000000 0.000000 0.001477 Ry/Bohr/e siesta: 11 -118088.2482 -118088.2348 -118088.2348 0.0011 -4.1484 Dipole moment in unit cell = 0.0000 -0.0000 -5.3398 D Electric field for dipole correction = -0.000000 0.000000 0.001476 Ry/Bohr/e siesta: 12 -118088.2482 -118088.2372 -118088.2372 0.0007 -4.1480 Dipole moment in unit cell = 0.0000 -0.0000 -5.3420 D Electric field for dipole correction = -0.000000 0.000000 0.001477 Ry/Bohr/e siesta: 13 -118088.2482 -118088.2413 -118088.2413 0.0003 -4.1491 Dipole moment in unit cell = 0.0000 -0.0000 -5.3451 D Electric field for dipole correction = -0.000000 0.000000 0.001477 Ry/Bohr/e siesta: E_KS(eV) = -118088.2443 siesta: Atomic forces (eV/Ang): 1 -0.223761 -0.605033 -0.232405 2 0.044416 -0.011603 0.010935 3 0.086401 -0.278890 0.134970 4 -0.008334 0.037538 -0.100274 5 -0.034165 0.147146 0.031301 6 0.398013 0.236171 -0.276045 7 0.031863 0.160809 -0.229892 8 -0.190637 0.064765 0.008528 9 0.244429 -0.098469 0.046282 10 -0.124952 0.052017 0.034090 11 0.010078 0.255130 -0.116288 12 0.785472 0.071606 -0.296161 13 -0.222594 -0.252788 0.336850 14 -0.016177 -0.115711 -0.049061 15 0.132135 0.265794 0.183612 16 0.194318 -0.202666 -0.105581 17 -0.108688 0.416859 -0.092835 18 0.109597 0.404550 -0.296674 19 -0.266333 0.225503 0.041997 20 0.155166 -0.487840 0.349723 21 0.305820 0.237688 0.047235 22 -0.473560 -0.494642 0.881468 23 -0.049793 0.074951 0.148763 24 0.226130 0.082809 0.177559 25 -0.174987 0.150880 0.114315 26 0.040239 0.384754 0.139130 27 0.089454 0.098762 0.118171 28 -0.046397 0.393470 0.093532 29 0.044360 0.007663 -0.097152 30 0.000517 -0.126868 -0.247768 31 -0.021371 -0.060022 0.033018 32 -0.089844 0.171383 0.252576 33 0.013128 -0.073178 0.051872 34 0.388010 0.295224 -0.080521 35 0.000885 0.023940 -0.025452 36 -0.085934 0.041842 0.128454 37 0.003650 -0.117669 0.132392 38 0.004224 0.259777 -0.074190 39 0.011971 0.208150 0.170754 40 -0.005426 0.084950 0.025227 41 -0.098076 0.063129 0.241233 42 -0.003506 0.114395 0.026955 43 0.016875 0.004292 0.107366 44 -0.081970 -0.489559 0.096213 45 0.006139 -0.152987 -0.068871 46 -0.080011 -0.291972 0.424491 47 -0.004250 0.037584 0.083057 48 0.052763 -0.491191 0.141686 49 -0.005850 0.247903 0.661024 50 -0.005302 -0.253002 0.804814 51 0.032614 -0.218122 -0.418776 52 -0.010098 -0.213658 0.596326 53 -0.016413 -0.199783 -0.420708 54 0.016830 -0.226196 0.603265 55 0.021657 0.231407 0.727235 56 0.348870 0.047506 -0.198657 57 -0.029650 0.223236 0.671492 58 -0.391521 0.054704 -0.242239 59 0.001429 0.250671 0.831807 60 0.009920 0.099550 -0.083226 61 -0.007723 0.030896 0.101460 62 0.006039 -0.059328 -0.423602 63 -0.076646 0.098661 0.130642 64 -0.111140 -0.017088 0.095104 65 0.092723 0.092926 0.138468 66 0.104429 -0.016948 0.140461 67 -0.010663 -0.304970 -0.418745 68 -0.005997 0.105427 -0.250101 69 0.050322 -0.246786 -0.270041 70 -0.007937 0.280447 -0.304118 71 -0.038251 -0.243652 -0.277897 72 0.019776 0.305012 -0.318846 73 0.000072 0.001131 -0.015898 74 -0.004574 -0.000382 0.123581 75 0.016779 -0.009138 -0.024816 76 0.034070 0.007006 0.136336 77 -0.012397 -0.009320 -0.031448 78 -0.026599 0.005341 0.124572 79 0.002383 0.069251 0.031698 80 0.001586 -0.035398 0.043629 81 -0.021231 0.059940 0.088252 82 0.002212 -0.048956 0.067150 83 0.021549 0.059961 0.097550 84 -0.001747 -0.053702 0.079637 85 0.009684 -0.003479 0.080343 86 0.003511 0.081432 0.007055 87 -0.003115 0.017324 0.110644 88 -0.004992 0.087773 0.040391 89 -0.008692 -0.005854 0.085907 90 -0.001431 0.079664 0.008288 91 0.017296 -0.056213 -0.150637 92 0.008009 0.009293 -0.125104 93 0.001718 -0.049305 -0.172091 94 0.002859 0.004714 -0.125272 95 -0.020011 -0.059439 -0.160704 96 -0.011437 0.014270 -0.123203 97 0.000510 0.029561 0.153081 98 0.001361 0.009225 0.185833 99 -0.002391 0.033248 0.160591 100 -0.001287 0.012210 0.186268 101 0.002424 0.032228 0.160946 102 0.001448 0.011892 0.187521 103 0.001871 -0.010101 0.039165 104 0.001754 -0.028313 0.022700 105 0.001919 -0.008766 0.034489 106 0.001565 -0.028650 0.015495 107 -0.003341 -0.007768 0.035227 108 -0.002108 -0.027924 0.018412 109 -0.003130 -0.168589 -0.165024 110 -0.000480 -0.168442 -0.185641 111 0.002820 -0.167797 -0.165127 112 0.000166 -0.167886 -0.184928 113 -0.000767 -0.165909 -0.167716 114 -0.000622 -0.167542 -0.185372 115 0.001080 0.056437 -0.208158 116 0.000940 0.082209 -0.205454 117 -0.001675 0.056163 -0.207237 118 -0.002551 0.080508 -0.206804 119 0.000286 0.052282 -0.204806 120 -0.000258 0.082778 -0.203530 121 0.000609 0.070936 -0.343914 122 0.000029 0.061732 -0.337049 123 -0.000028 0.071405 -0.337784 124 0.000205 0.063067 -0.333527 125 -0.000694 0.070352 -0.351863 126 0.000003 0.060386 -0.348459 127 0.000076 -0.029138 -0.204834 128 -0.000054 -0.031050 -0.206675 129 0.000031 -0.030013 -0.209730 130 -0.000049 -0.031318 -0.208885 131 -0.000094 -0.028023 -0.196537 132 0.000035 -0.029448 -0.195072 133 -0.950730 -0.513562 -0.593189 134 -0.228464 0.052519 0.314635 ---------------------------------------- Tot -0.201386 0.136065 -0.147367 ---------------------------------------- Max 0.950730 Res 0.203413 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.950730 constrained Stress-tensor-Voigt (kbar): -17.69 -15.76 -8.52 -0.15 0.01 -0.04 (Free)E + p*V (eV/cell) -118041.9716 Target enthalpy (eV/cell) -118088.2444 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 1.946 0.512 0.033 0.217 0.205 0.172 0.094 0.081 0.121 0.126 0.077 0.099 0.097 0.112 134 1.938 0.503 0.033 0.214 0.206 0.168 0.091 0.082 0.127 0.127 0.077 0.097 0.098 0.113 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.757 1.825 -0.025 1.746 1.712 1.742 -0.104 -0.079 -0.085 0.005 0.007 0.003 0.003 0.008 2 6.783 1.859 -0.035 1.670 1.891 1.661 -0.085 -0.141 -0.067 0.007 0.006 0.005 0.007 0.006 3 6.795 1.841 -0.031 1.624 1.928 1.706 -0.067 -0.147 -0.087 0.006 0.006 0.003 0.006 0.007 4 6.736 1.817 -0.019 1.773 1.713 1.686 -0.093 -0.081 -0.084 0.007 0.005 0.003 0.006 0.005 5 6.790 1.843 -0.031 1.624 1.925 1.702 -0.068 -0.146 -0.085 0.006 0.006 0.003 0.006 0.007 6 6.747 1.818 -0.021 1.773 1.718 1.696 -0.093 -0.083 -0.088 0.007 0.006 0.003 0.006 0.005 7 6.758 1.856 -0.031 1.635 1.883 1.684 -0.070 -0.144 -0.084 0.005 0.007 0.005 0.006 0.006 8 6.789 1.851 -0.034 1.680 1.897 1.659 -0.087 -0.141 -0.067 0.007 0.006 0.005 0.007 0.006 9 6.742 1.824 -0.023 1.728 1.703 1.745 -0.098 -0.077 -0.086 0.005 0.007 0.003 0.004 0.008 10 6.785 1.859 -0.035 1.670 1.892 1.661 -0.086 -0.141 -0.067 0.007 0.006 0.005 0.007 0.006 11 6.778 1.850 -0.032 1.610 1.912 1.707 -0.067 -0.144 -0.086 0.006 0.006 0.004 0.006 0.007 12 6.736 1.752 0.016 1.757 1.742 1.653 -0.060 -0.080 -0.065 0.004 0.005 0.005 0.005 0.003 25 6.779 1.873 -0.045 1.755 1.725 1.741 -0.107 -0.101 -0.095 0.007 0.007 0.006 0.007 0.006 26 6.795 1.862 -0.043 1.740 1.743 1.759 -0.093 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 27 6.779 1.872 -0.044 1.755 1.728 1.736 -0.106 -0.102 -0.094 0.007 0.007 0.006 0.007 0.006 28 6.795 1.862 -0.043 1.740 1.744 1.758 -0.093 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.790 1.864 -0.043 1.781 1.727 1.727 -0.104 -0.103 -0.091 0.006 0.008 0.007 0.007 0.005 30 6.787 1.864 -0.043 1.741 1.719 1.773 -0.096 -0.099 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.796 1.860 -0.041 1.726 1.778 1.742 -0.096 -0.110 -0.095 0.006 0.007 0.005 0.007 0.006 32 6.805 1.876 -0.052 1.775 1.744 1.737 -0.110 -0.093 -0.105 0.007 0.007 0.006 0.007 0.008 33 6.796 1.859 -0.041 1.727 1.778 1.742 -0.096 -0.110 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.804 1.879 -0.053 1.779 1.728 1.741 -0.112 -0.088 -0.106 0.007 0.008 0.007 0.007 0.007 35 6.795 1.861 -0.041 1.724 1.779 1.740 -0.095 -0.110 -0.095 0.006 0.007 0.005 0.007 0.006 36 6.748 1.889 -0.047 1.775 1.679 1.717 -0.099 -0.096 -0.102 0.006 0.006 0.007 0.006 0.007 49 6.820 1.855 -0.042 1.768 1.740 1.775 -0.104 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.809 1.855 -0.041 1.761 1.754 1.754 -0.103 -0.104 -0.100 0.007 0.007 0.006 0.007 0.006 51 6.836 1.857 -0.046 1.783 1.753 1.772 -0.109 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.042 1.769 1.752 1.760 -0.105 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.837 1.857 -0.046 1.783 1.753 1.773 -0.109 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.042 1.769 1.752 1.760 -0.105 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.813 1.856 -0.041 1.753 1.756 1.766 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.834 1.859 -0.047 1.780 1.749 1.777 -0.109 -0.103 -0.109 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.754 1.755 1.766 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.832 1.859 -0.047 1.779 1.749 1.775 -0.109 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.803 1.855 -0.040 1.744 1.761 1.756 -0.098 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 60 6.838 1.855 -0.044 1.773 1.766 1.778 -0.108 -0.108 -0.109 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.107 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.767 1.748 1.768 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.234 0.390 0.246 1.971 1.976 1.975 1.983 1.966 0.007 0.007 0.008 0.004 0.005 0.255 0.238 0.203 14 11.191 0.359 0.241 1.972 1.983 1.974 1.976 1.968 0.006 0.003 0.008 0.007 0.007 0.203 0.234 0.251 15 11.227 0.385 0.245 1.972 1.976 1.975 1.983 1.965 0.007 0.007 0.008 0.004 0.005 0.252 0.238 0.204 16 11.190 0.354 0.243 1.971 1.983 1.974 1.976 1.968 0.006 0.003 0.008 0.007 0.007 0.204 0.234 0.251 17 11.185 0.423 0.201 1.977 1.978 1.975 1.987 1.966 0.010 0.008 0.008 0.003 0.007 0.234 0.219 0.192 18 11.234 0.396 0.265 1.970 1.978 1.974 1.973 1.956 0.007 0.004 0.009 0.010 0.005 0.184 0.240 0.262 19 11.191 0.358 0.223 1.973 1.979 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.230 0.233 0.238 20 11.231 0.284 0.333 1.979 1.976 1.968 1.972 1.981 0.004 0.008 0.007 0.007 0.005 0.239 0.235 0.233 21 11.191 0.358 0.223 1.972 1.979 1.975 1.981 1.973 0.006 0.005 0.007 0.005 0.007 0.230 0.233 0.237 22 11.227 0.296 0.331 1.979 1.975 1.964 1.972 1.982 0.004 0.008 0.007 0.007 0.004 0.238 0.232 0.227 23 11.185 0.352 0.227 1.972 1.980 1.974 1.983 1.972 0.006 0.004 0.007 0.004 0.007 0.232 0.231 0.234 24 11.229 0.399 0.223 1.977 1.983 1.976 1.976 1.971 0.007 0.005 0.008 0.005 0.007 0.230 0.227 0.234 37 11.228 0.432 0.190 1.977 1.979 1.973 1.977 1.979 0.005 0.006 0.007 0.006 0.005 0.221 0.233 0.238 38 11.228 0.404 0.206 1.978 1.979 1.977 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.243 0.230 0.229 39 11.193 0.306 0.271 1.980 1.978 1.970 1.977 1.975 0.004 0.004 0.006 0.006 0.006 0.228 0.242 0.240 40 11.212 0.406 0.201 1.978 1.979 1.976 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.236 0.227 0.225 41 11.192 0.311 0.268 1.980 1.979 1.970 1.977 1.975 0.004 0.004 0.006 0.006 0.006 0.228 0.241 0.239 42 11.213 0.406 0.202 1.978 1.979 1.976 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.237 0.227 0.225 43 11.218 0.423 0.194 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.217 0.224 0.242 44 11.216 0.309 0.280 1.978 1.974 1.969 1.979 1.976 0.005 0.006 0.007 0.005 0.004 0.243 0.248 0.234 45 11.229 0.413 0.201 1.974 1.980 1.977 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.230 0.226 0.243 46 11.186 0.382 0.209 1.974 1.978 1.973 1.982 1.976 0.006 0.005 0.007 0.005 0.006 0.225 0.231 0.226 47 11.218 0.422 0.195 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.218 0.224 0.242 48 11.214 0.307 0.281 1.978 1.974 1.969 1.979 1.976 0.005 0.006 0.007 0.005 0.004 0.243 0.248 0.233 61 11.171 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 62 11.177 0.320 0.246 1.977 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.237 0.231 63 11.169 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 64 11.143 0.308 0.246 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.221 0.228 65 11.170 0.335 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 66 11.142 0.309 0.245 1.976 1.979 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.220 0.228 67 11.185 0.338 0.236 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.235 0.235 0.228 68 11.181 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.232 0.232 69 11.174 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 70 11.183 0.344 0.232 1.976 1.980 1.974 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.234 0.233 71 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.225 72 11.182 0.343 0.232 1.976 1.980 1.974 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.227 0.234 0.233 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 389 MB siesta: ============================== Begin CG move = 34 ============================== outcoor: Atomic coordinates (fractional): 0.47913793 0.45642604 0.38019165 2 1 O 0.48289538 0.91788535 0.38140768 2 2 O 0.98310580 0.16851551 0.37787186 2 3 O 1.01600929 0.66121552 0.38299701 2 4 O 0.65216286 0.16698052 0.37809109 2 5 O 0.61796170 0.66197129 0.38352019 2 6 O 0.81671449 0.43079677 0.38377708 2 7 O 0.81814742 0.90987041 0.38096686 2 8 O 0.15372795 0.45377125 0.38021611 2 9 O 0.15223495 0.91775166 0.38135071 2 10 O 0.31751343 0.16991140 0.37951486 2 11 O 0.31543809 0.64099109 0.41217943 2 12 O 0.67150266 0.32870701 0.36916814 3 13 Zn 0.64815222 0.84611096 0.36948584 3 14 Zn 0.96452976 0.32868268 0.36954171 3 15 Zn 0.98663662 0.84599057 0.36952689 3 16 Zn 0.31836761 0.33434588 0.37122107 3 17 Zn 0.31727938 0.85329837 0.36869852 3 18 Zn 0.48473867 0.08570119 0.36804103 3 19 Zn 0.57941791 0.54368186 0.34862057 3 20 Zn 0.15021154 0.08573507 0.36804338 3 21 Zn 0.06210604 0.54480829 0.34834263 3 22 Zn 0.81800161 0.07820630 0.36910014 3 23 Zn 0.81681075 0.59735867 0.37462347 3 24 Zn 0.65179938 0.34420629 0.32576582 2 25 O 0.64979308 0.82998727 0.32568541 2 26 O 0.98369336 0.34417966 0.32585323 2 27 O 0.98561439 0.82993328 0.32577862 2 28 O 0.31738336 0.33756027 0.32719484 2 29 O 0.31765615 0.82858913 0.32630343 2 30 O 0.48453836 0.08352254 0.32310275 2 31 O 0.49254221 0.58142914 0.31443996 2 32 O 0.15102514 0.08336626 0.32310234 2 33 O 0.14006944 0.58132108 0.31395736 2 34 O 0.81747523 0.08372913 0.32365448 2 35 O 0.81652164 0.58731223 0.32912278 2 36 O 0.81796320 0.42154957 0.30919461 3 37 Zn 0.81774143 0.91488926 0.31117162 3 38 Zn 0.15598429 0.40073878 0.30732315 3 39 Zn 0.15167745 0.91418699 0.30998664 3 40 Zn 0.47849724 0.40208361 0.30732561 3 41 Zn 0.48360753 0.91428931 0.31001512 3 42 Zn 0.65142736 0.16504928 0.30943345 3 43 Zn 0.66229949 0.68191365 0.30607312 3 44 Zn 0.31768786 0.17010501 0.31088497 3 45 Zn 0.31750488 0.67284810 0.30716016 3 46 Zn 0.98390512 0.16475386 0.30957895 3 47 Zn 0.96828648 0.68187311 0.30626108 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 0.16407628 0.59279705 0.39790907 1 133 Al 0.47106789 0.59328088 0.39724498 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 -5.3162 D Electric field for dipole correction = -0.000000 0.000000 0.001469 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118088.2485 -118088.2465 -118088.2465 0.0146 -4.1498 Dipole moment in unit cell = 0.0000 -0.0000 -5.4109 D Electric field for dipole correction = -0.000000 0.000000 0.001496 Ry/Bohr/e siesta: 2 -118088.2478 -118088.2476 -118088.2476 0.0014 -4.1415 Dipole moment in unit cell = 0.0000 -0.0000 -5.3761 D Electric field for dipole correction = -0.000000 0.000000 0.001486 Ry/Bohr/e siesta: 3 -118088.2479 -118088.2472 -118088.2472 0.0050 -4.1446 Dipole moment in unit cell = 0.0000 -0.0000 -5.3397 D Electric field for dipole correction = -0.000000 0.000000 0.001476 Ry/Bohr/e siesta: 4 -118088.2483 -118088.2482 -118088.2482 0.0004 -4.1495 Dipole moment in unit cell = 0.0000 -0.0000 -5.3381 D Electric field for dipole correction = -0.000000 0.000000 0.001475 Ry/Bohr/e siesta: E_KS(eV) = -118088.2482 siesta: Atomic forces (eV/Ang): 1 -0.224905 -0.601052 -0.229923 2 0.044499 -0.009602 0.009617 3 0.086563 -0.278912 0.134010 4 -0.002971 0.040612 -0.096803 5 -0.034872 0.142775 0.031471 6 0.390446 0.236426 -0.272908 7 0.030956 0.160109 -0.230026 8 -0.188373 0.064635 0.007623 9 0.244531 -0.099833 0.044095 10 -0.123326 0.052475 0.032463 11 0.009944 0.257283 -0.114609 12 0.773526 0.067853 -0.297022 13 -0.224117 -0.248848 0.336131 14 -0.016498 -0.116686 -0.049099 15 0.134757 0.259909 0.186018 16 0.192505 -0.200414 -0.105444 17 -0.106712 0.416828 -0.092251 18 0.108082 0.402475 -0.298822 19 -0.263847 0.223269 0.042862 20 0.154282 -0.489400 0.346741 21 0.303113 0.232427 0.049146 22 -0.462951 -0.487853 0.871652 23 -0.049248 0.076128 0.148716 24 0.219195 0.087444 0.176649 25 -0.173481 0.151419 0.114417 26 0.040679 0.382843 0.136576 27 0.088762 0.098990 0.118186 28 -0.046952 0.391243 0.091473 29 0.044118 0.002941 -0.097809 30 0.000697 -0.124045 -0.246574 31 -0.020987 -0.059088 0.033686 32 -0.085602 0.168358 0.257258 33 0.012872 -0.072359 0.052376 34 0.379323 0.290854 -0.069161 35 0.000705 0.024001 -0.024340 36 -0.085551 0.040379 0.128561 37 0.004476 -0.121927 0.127031 38 0.004728 0.257450 -0.074299 39 0.010270 0.209255 0.167226 40 -0.005163 0.083098 0.025084 41 -0.097293 0.066555 0.237654 42 -0.003752 0.111562 0.026725 43 0.016083 0.004129 0.105556 44 -0.083685 -0.483488 0.094347 45 0.005912 -0.148780 -0.068587 46 -0.078849 -0.290306 0.422275 47 -0.002627 0.038129 0.081349 48 0.053815 -0.483439 0.138829 49 -0.005905 0.247843 0.662725 50 -0.005232 -0.252725 0.805514 51 0.033518 -0.218440 -0.417392 52 -0.010053 -0.213798 0.596622 53 -0.017326 -0.200038 -0.418722 54 0.016729 -0.226329 0.603581 55 0.021648 0.230896 0.727844 56 0.348318 0.048309 -0.196336 57 -0.029694 0.222725 0.671989 58 -0.390993 0.055515 -0.241164 59 0.001485 0.250648 0.832770 60 0.009972 0.099831 -0.083684 61 -0.007774 0.030923 0.101198 62 0.005934 -0.059212 -0.423409 63 -0.076447 0.098673 0.130250 64 -0.111106 -0.016976 0.095292 65 0.092579 0.092991 0.138064 66 0.104509 -0.016936 0.140651 67 -0.010662 -0.304739 -0.418821 68 -0.005937 0.104963 -0.250431 69 0.050310 -0.246538 -0.269858 70 -0.008222 0.280171 -0.304291 71 -0.038229 -0.243453 -0.277728 72 0.019987 0.304564 -0.318857 73 0.000087 0.001125 -0.015800 74 -0.004526 -0.000472 0.123609 75 0.016751 -0.009138 -0.024716 76 0.033868 0.006935 0.136659 77 -0.012396 -0.009331 -0.031320 78 -0.026447 0.005266 0.125037 79 0.002367 0.069520 0.031955 80 0.001566 -0.035438 0.043755 81 -0.021234 0.060005 0.088329 82 0.002344 -0.049007 0.067302 83 0.021585 0.059997 0.097614 84 -0.001855 -0.053740 0.079725 85 0.009666 -0.003447 0.080325 86 0.003496 0.081387 0.006964 87 -0.003105 0.017353 0.110579 88 -0.004967 0.087769 0.040288 89 -0.008685 -0.005817 0.085902 90 -0.001433 0.079618 0.008277 91 0.017268 -0.056205 -0.150776 92 0.008042 0.009284 -0.125199 93 0.001705 -0.049303 -0.172136 94 0.002850 0.004704 -0.125312 95 -0.019971 -0.059419 -0.160808 96 -0.011461 0.014251 -0.123276 97 0.000495 0.029565 0.153066 98 0.001356 0.009216 0.185768 99 -0.002389 0.033257 0.160601 100 -0.001304 0.012223 0.186227 101 0.002437 0.032236 0.160948 102 0.001484 0.011905 0.187482 103 0.001877 -0.010130 0.039186 104 0.001754 -0.028305 0.022698 105 0.001913 -0.008811 0.034458 106 0.001589 -0.028661 0.015462 107 -0.003347 -0.007825 0.035193 108 -0.002148 -0.027941 0.018379 109 -0.003132 -0.168549 -0.165049 110 -0.000487 -0.168393 -0.185624 111 0.002828 -0.167758 -0.165156 112 0.000178 -0.167838 -0.184912 113 -0.000770 -0.165873 -0.167737 114 -0.000625 -0.167492 -0.185400 115 0.001083 0.056419 -0.208190 116 0.000947 0.082162 -0.205464 117 -0.001683 0.056146 -0.207267 118 -0.002559 0.080460 -0.206811 119 0.000289 0.052269 -0.204822 120 -0.000255 0.082731 -0.203529 121 0.000613 0.070987 -0.343548 122 0.000032 0.061803 -0.336697 123 -0.000025 0.071470 -0.337418 124 0.000205 0.063135 -0.333173 125 -0.000692 0.070399 -0.351494 126 -0.000005 0.060458 -0.348110 127 0.000076 -0.029194 -0.205265 128 -0.000053 -0.031108 -0.207106 129 0.000031 -0.030068 -0.210159 130 -0.000049 -0.031375 -0.209316 131 -0.000094 -0.028079 -0.196967 132 0.000034 -0.029506 -0.195503 133 -0.938354 -0.507454 -0.590411 134 -0.223778 0.050618 0.305658 ---------------------------------------- Tot -0.196527 0.143686 -0.159090 ---------------------------------------- Max 0.938354 Res 0.202409 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.938354 constrained Stress-tensor-Voigt (kbar): -17.68 -15.75 -8.50 -0.15 0.01 -0.04 (Free)E + p*V (eV/cell) -118042.0002 Target enthalpy (eV/cell) -118088.2482 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 1.946 0.512 0.033 0.217 0.205 0.172 0.094 0.081 0.121 0.126 0.077 0.099 0.097 0.112 134 1.938 0.503 0.033 0.214 0.206 0.169 0.091 0.082 0.127 0.127 0.077 0.097 0.098 0.113 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.757 1.825 -0.025 1.745 1.712 1.742 -0.104 -0.079 -0.085 0.005 0.007 0.003 0.003 0.008 2 6.784 1.859 -0.035 1.670 1.891 1.660 -0.085 -0.141 -0.067 0.007 0.006 0.005 0.007 0.006 3 6.795 1.841 -0.031 1.624 1.928 1.706 -0.067 -0.147 -0.087 0.006 0.006 0.003 0.006 0.007 4 6.736 1.817 -0.019 1.773 1.713 1.686 -0.093 -0.081 -0.084 0.007 0.005 0.003 0.006 0.005 5 6.790 1.843 -0.031 1.624 1.925 1.702 -0.068 -0.146 -0.085 0.006 0.006 0.003 0.006 0.007 6 6.747 1.818 -0.021 1.773 1.717 1.696 -0.093 -0.083 -0.088 0.007 0.006 0.003 0.006 0.005 7 6.758 1.856 -0.031 1.635 1.883 1.684 -0.070 -0.144 -0.084 0.005 0.007 0.005 0.006 0.006 8 6.789 1.851 -0.034 1.680 1.897 1.659 -0.087 -0.141 -0.067 0.007 0.006 0.005 0.007 0.006 9 6.742 1.824 -0.023 1.728 1.702 1.745 -0.098 -0.077 -0.086 0.005 0.007 0.003 0.004 0.008 10 6.785 1.859 -0.035 1.670 1.892 1.661 -0.086 -0.141 -0.067 0.007 0.006 0.005 0.007 0.006 11 6.779 1.850 -0.032 1.610 1.912 1.707 -0.067 -0.144 -0.086 0.006 0.006 0.004 0.006 0.007 12 6.736 1.751 0.016 1.757 1.742 1.653 -0.060 -0.080 -0.065 0.004 0.005 0.005 0.005 0.003 25 6.779 1.873 -0.045 1.755 1.725 1.741 -0.107 -0.101 -0.095 0.007 0.007 0.006 0.007 0.006 26 6.795 1.862 -0.043 1.740 1.743 1.759 -0.093 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 27 6.779 1.872 -0.044 1.755 1.728 1.736 -0.106 -0.102 -0.094 0.007 0.007 0.006 0.007 0.006 28 6.795 1.862 -0.043 1.740 1.744 1.758 -0.093 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.790 1.864 -0.043 1.781 1.727 1.727 -0.104 -0.103 -0.091 0.006 0.008 0.007 0.007 0.005 30 6.787 1.864 -0.043 1.741 1.719 1.773 -0.096 -0.099 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.796 1.860 -0.041 1.726 1.778 1.742 -0.096 -0.110 -0.095 0.006 0.007 0.005 0.007 0.006 32 6.805 1.876 -0.052 1.775 1.743 1.737 -0.110 -0.093 -0.105 0.007 0.007 0.006 0.007 0.008 33 6.796 1.859 -0.041 1.727 1.778 1.742 -0.096 -0.110 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.804 1.879 -0.053 1.779 1.728 1.741 -0.112 -0.088 -0.106 0.007 0.008 0.007 0.007 0.007 35 6.795 1.861 -0.041 1.724 1.779 1.740 -0.095 -0.110 -0.095 0.006 0.007 0.005 0.007 0.006 36 6.748 1.888 -0.047 1.775 1.679 1.717 -0.099 -0.096 -0.102 0.006 0.006 0.007 0.006 0.007 49 6.820 1.855 -0.042 1.768 1.740 1.775 -0.104 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.809 1.855 -0.040 1.761 1.754 1.754 -0.103 -0.104 -0.100 0.007 0.007 0.006 0.007 0.006 51 6.836 1.857 -0.046 1.783 1.753 1.772 -0.109 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.042 1.769 1.752 1.760 -0.105 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.837 1.857 -0.046 1.783 1.753 1.773 -0.109 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.042 1.769 1.752 1.760 -0.105 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.813 1.856 -0.041 1.753 1.756 1.766 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.834 1.859 -0.047 1.780 1.749 1.777 -0.109 -0.103 -0.109 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.754 1.755 1.766 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.832 1.859 -0.047 1.779 1.749 1.775 -0.109 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.803 1.855 -0.040 1.744 1.761 1.757 -0.098 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 60 6.838 1.855 -0.044 1.773 1.766 1.778 -0.108 -0.108 -0.109 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.107 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.767 1.748 1.768 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.234 0.390 0.246 1.971 1.976 1.975 1.983 1.966 0.007 0.007 0.008 0.004 0.005 0.255 0.238 0.203 14 11.191 0.358 0.241 1.972 1.983 1.974 1.976 1.968 0.006 0.003 0.008 0.007 0.007 0.203 0.234 0.251 15 11.227 0.385 0.245 1.972 1.976 1.975 1.983 1.965 0.007 0.007 0.008 0.004 0.005 0.252 0.238 0.204 16 11.190 0.354 0.243 1.971 1.983 1.974 1.976 1.968 0.006 0.003 0.008 0.007 0.007 0.204 0.234 0.251 17 11.185 0.423 0.201 1.977 1.978 1.975 1.987 1.966 0.010 0.008 0.008 0.003 0.007 0.234 0.219 0.192 18 11.234 0.396 0.265 1.970 1.978 1.974 1.973 1.956 0.007 0.004 0.009 0.010 0.005 0.184 0.240 0.262 19 11.191 0.358 0.223 1.973 1.979 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.230 0.233 0.238 20 11.231 0.284 0.333 1.979 1.976 1.967 1.972 1.981 0.004 0.008 0.007 0.007 0.005 0.239 0.235 0.233 21 11.190 0.358 0.223 1.972 1.979 1.975 1.981 1.973 0.006 0.005 0.007 0.005 0.007 0.230 0.233 0.237 22 11.227 0.297 0.331 1.979 1.975 1.964 1.972 1.982 0.004 0.008 0.007 0.007 0.004 0.238 0.232 0.227 23 11.185 0.352 0.227 1.972 1.980 1.974 1.983 1.972 0.006 0.004 0.007 0.004 0.007 0.232 0.231 0.234 24 11.229 0.398 0.223 1.977 1.983 1.976 1.976 1.971 0.007 0.005 0.008 0.005 0.007 0.230 0.227 0.234 37 11.229 0.433 0.190 1.977 1.979 1.973 1.977 1.979 0.005 0.006 0.007 0.006 0.005 0.221 0.233 0.238 38 11.227 0.404 0.206 1.978 1.979 1.977 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.243 0.230 0.229 39 11.193 0.306 0.271 1.980 1.978 1.970 1.977 1.975 0.004 0.004 0.006 0.006 0.006 0.228 0.242 0.240 40 11.211 0.406 0.201 1.978 1.979 1.976 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.236 0.227 0.225 41 11.192 0.311 0.268 1.980 1.979 1.970 1.977 1.975 0.004 0.004 0.006 0.006 0.006 0.228 0.241 0.239 42 11.212 0.406 0.202 1.978 1.979 1.976 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.237 0.227 0.225 43 11.218 0.423 0.194 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.217 0.224 0.242 44 11.216 0.309 0.280 1.978 1.974 1.969 1.979 1.976 0.005 0.006 0.007 0.005 0.004 0.243 0.248 0.234 45 11.229 0.413 0.201 1.974 1.980 1.977 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.230 0.226 0.243 46 11.185 0.382 0.209 1.974 1.978 1.973 1.982 1.976 0.006 0.005 0.007 0.005 0.006 0.225 0.231 0.226 47 11.218 0.422 0.195 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.218 0.224 0.242 48 11.214 0.307 0.281 1.978 1.974 1.969 1.979 1.976 0.005 0.006 0.007 0.005 0.004 0.243 0.248 0.233 61 11.171 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 62 11.177 0.320 0.246 1.977 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.237 0.231 63 11.169 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 64 11.143 0.308 0.246 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.221 0.228 65 11.170 0.335 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 66 11.142 0.309 0.245 1.976 1.979 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.220 0.228 67 11.185 0.338 0.236 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.235 0.235 0.228 68 11.181 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.232 0.232 69 11.174 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.226 70 11.183 0.344 0.232 1.976 1.980 1.974 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.234 0.233 71 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.225 72 11.182 0.343 0.232 1.976 1.980 1.974 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.227 0.234 0.233 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 0.0451 * Maximum dynamic memory allocated = 390 MB siesta: ============================== Begin CG move = 35 ============================== outcoor: Atomic coordinates (fractional): 0.47609701 0.45383429 0.37981163 2 1 O 0.48307167 0.91772728 0.38182460 2 2 O 0.98406733 0.16610774 0.37828421 2 3 O 1.01993763 0.66369111 0.38332215 2 4 O 0.65153926 0.16631529 0.37842814 2 5 O 0.61621152 0.66526067 0.38358535 2 6 O 0.81681414 0.43153635 0.38364734 2 7 O 0.81730944 0.90988902 0.38152646 2 8 O 0.15613840 0.45308528 0.37981693 2 9 O 0.15198109 0.91758056 0.38178488 2 10 O 0.31753715 0.17374758 0.37972025 2 11 O 0.31932913 0.63761693 0.41230753 2 12 O 0.66882387 0.32744474 0.36994495 3 13 Zn 0.64806540 0.84519239 0.36941547 3 14 Zn 0.96662533 0.32865292 0.37022556 3 15 Zn 0.98743906 0.84564288 0.36938297 3 16 Zn 0.31877603 0.33948689 0.37109416 3 17 Zn 0.31767749 0.85713355 0.36801224 3 18 Zn 0.48299520 0.08506125 0.36836676 3 19 Zn 0.58498586 0.53589738 0.34890370 3 20 Zn 0.15202029 0.08523254 0.36836024 3 21 Zn 0.05491229 0.53592619 0.34911009 3 22 Zn 0.81783958 0.07860735 0.36952848 3 23 Zn 0.81772180 0.59967303 0.37576887 3 24 Zn 0.65102098 0.34639527 0.32596252 2 25 O 0.65032264 0.83256918 0.32565078 2 26 O 0.98411249 0.34604003 0.32605558 2 27 O 0.98492716 0.83246059 0.32567751 2 28 O 0.31738698 0.33544194 0.32676508 2 29 O 0.31773695 0.82853580 0.32617852 2 30 O 0.48421233 0.08372995 0.32323890 2 31 O 0.49396269 0.58209141 0.31547485 2 32 O 0.15133918 0.08355591 0.32326210 2 33 O 0.13921756 0.58253262 0.31494761 2 34 O 0.81740171 0.08487763 0.32374488 2 35 O 0.81615349 0.58677631 0.32915713 2 36 O 0.81803310 0.42100734 0.30893581 3 37 Zn 0.81782427 0.91645647 0.31108797 3 38 Zn 0.15662545 0.40282593 0.30731877 3 39 Zn 0.15184691 0.91412129 0.31016188 3 40 Zn 0.47691796 0.40346415 0.30737303 3 41 Zn 0.48328386 0.91438110 0.31017334 3 42 Zn 0.65087838 0.16488744 0.30944866 3 43 Zn 0.66054863 0.68218208 0.30581956 3 44 Zn 0.31770552 0.17063363 0.31078383 3 45 Zn 0.31724115 0.67119672 0.30760504 3 46 Zn 0.98451563 0.16479323 0.30962490 3 47 Zn 0.96883676 0.68146942 0.30623974 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 0.16247623 0.59100719 0.39673868 1 133 Al 0.46799862 0.59342028 0.39692465 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 -5.7502 D Electric field for dipole correction = -0.000000 0.000000 0.001589 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118088.4786 -118088.1536 -118088.1536 0.0566 -4.1914 Dipole moment in unit cell = 0.0000 -0.0000 -5.1550 D Electric field for dipole correction = -0.000000 0.000000 0.001425 Ry/Bohr/e siesta: 2 -118088.5996 -118088.3429 -118088.3429 0.0467 -4.1350 Dipole moment in unit cell = 0.0000 -0.0000 -5.3919 D Electric field for dipole correction = -0.000000 0.000000 0.001490 Ry/Bohr/e siesta: 3 -118088.4580 -118088.3057 -118088.3057 0.0304 -4.1555 Dipole moment in unit cell = 0.0000 -0.0000 -5.5881 D Electric field for dipole correction = -0.000000 0.000000 0.001545 Ry/Bohr/e siesta: 4 -118088.4292 -118088.3416 -118088.3416 0.0165 -4.1347 Dipole moment in unit cell = 0.0000 -0.0000 -5.7204 D Electric field for dipole correction = -0.000000 0.000000 0.001581 Ry/Bohr/e siesta: 5 -118088.4281 -118088.3704 -118088.3704 0.0104 -4.1181 Dipole moment in unit cell = 0.0000 -0.0000 -5.4770 D Electric field for dipole correction = -0.000000 0.000000 0.001514 Ry/Bohr/e siesta: 6 -118088.4227 -118088.3927 -118088.3928 0.0039 -4.1696 Dipole moment in unit cell = 0.0000 -0.0000 -5.4552 D Electric field for dipole correction = -0.000000 0.000000 0.001508 Ry/Bohr/e siesta: 7 -118088.4228 -118088.3970 -118088.3971 0.0030 -4.1772 Dipole moment in unit cell = 0.0000 -0.0000 -5.6166 D Electric field for dipole correction = -0.000000 0.000000 0.001552 Ry/Bohr/e siesta: 8 -118088.4201 -118088.4057 -118088.4058 0.0017 -4.1578 Dipole moment in unit cell = 0.0000 -0.0000 -5.6186 D Electric field for dipole correction = -0.000000 0.000000 0.001553 Ry/Bohr/e siesta: 9 -118088.4201 -118088.4061 -118088.4061 0.0017 -4.1573 Dipole moment in unit cell = 0.0000 -0.0000 -5.5971 D Electric field for dipole correction = -0.000000 0.000000 0.001547 Ry/Bohr/e siesta: 10 -118088.4201 -118088.4128 -118088.4129 0.0007 -4.1574 Dipole moment in unit cell = 0.0000 -0.0000 -5.5924 D Electric field for dipole correction = -0.000000 0.000000 0.001546 Ry/Bohr/e siesta: 11 -118088.4201 -118088.4154 -118088.4155 0.0004 -4.1582 Dipole moment in unit cell = 0.0000 -0.0000 -5.5955 D Electric field for dipole correction = -0.000000 0.000000 0.001547 Ry/Bohr/e siesta: E_KS(eV) = -118088.4165 siesta: Atomic forces (eV/Ang): 1 0.180418 0.090940 0.130131 2 0.044253 0.044042 -0.024696 3 0.003048 0.260996 0.031827 4 -0.748873 -0.081431 -0.326917 5 -0.088807 0.046122 0.020733 6 0.292395 -0.483563 -0.174586 7 0.044845 0.121368 -0.237868 8 0.108254 -0.071233 -0.107120 9 0.016000 -0.412447 0.227568 10 0.019202 0.059092 -0.005513 11 0.002785 0.228275 -0.220783 12 -1.409798 -0.060138 -0.399508 13 0.052436 -0.006794 0.082987 14 -0.019436 0.078747 -0.027726 15 -0.084518 -0.344259 0.020586 16 -0.132934 0.075029 -0.030861 17 -0.121457 -0.692320 -0.205138 18 -0.003399 0.078400 -0.219199 19 -0.114069 0.346346 0.075393 20 0.524240 -0.173835 0.082553 21 0.224779 0.311833 0.056822 22 -0.401502 -0.089789 -0.547562 23 -0.041696 -0.151553 0.067263 24 -0.059216 0.032868 0.241614 25 -0.151113 0.108726 0.205093 26 0.051910 0.028878 0.000898 27 0.122907 0.099591 0.237795 28 -0.047630 0.036188 0.034357 29 -0.049615 0.319057 -0.001028 30 -0.012337 -0.131065 -0.277325 31 -0.014257 -0.048757 0.056445 32 -0.265722 0.158386 0.180333 33 0.008705 -0.069693 0.054499 34 0.242782 0.109639 0.361825 35 0.019095 0.142780 -0.013309 36 -0.026239 0.083138 0.207520 37 -0.055269 0.025601 0.297515 38 -0.031859 0.357287 -0.066295 39 0.096401 0.019244 0.160668 40 -0.027066 0.141383 -0.042471 41 -0.107659 -0.089615 0.137661 42 0.054123 0.152421 -0.026923 43 0.040429 0.008870 0.132045 44 0.102043 -0.263917 0.490832 45 -0.004765 -0.395122 -0.078763 46 -0.005733 -0.120104 0.206137 47 -0.066714 -0.001215 0.096644 48 0.114971 -0.251096 0.427038 49 -0.000209 0.233332 0.602032 50 -0.006946 -0.233306 0.759832 51 0.017867 -0.177839 -0.407216 52 -0.012852 -0.206538 0.616605 53 -0.006928 -0.159097 -0.380384 54 0.021162 -0.222369 0.617125 55 0.024806 0.252788 0.746887 56 0.328261 0.016760 -0.323117 57 -0.032366 0.249996 0.702951 58 -0.379595 0.030449 -0.251609 59 0.001337 0.256702 0.795302 60 0.017027 0.056243 0.121445 61 -0.008828 0.015682 0.098207 62 0.017068 -0.041034 -0.429569 63 -0.088851 0.076669 0.134937 64 -0.139461 -0.008166 0.067878 65 0.106132 0.067692 0.144672 66 0.120351 0.008327 0.117950 67 -0.005292 -0.325516 -0.420130 68 -0.008503 0.111281 -0.213908 69 0.062634 -0.261773 -0.287466 70 0.005115 0.299925 -0.285665 71 -0.057343 -0.256292 -0.285112 72 0.010057 0.341657 -0.312430 73 0.000278 0.006974 -0.015425 74 -0.006496 -0.004456 0.136577 75 0.019810 -0.004019 -0.030206 76 0.039222 0.004165 0.135684 77 -0.015593 -0.003528 -0.036533 78 -0.030128 0.000793 0.122784 79 0.001328 0.072127 0.036575 80 0.002001 -0.038296 0.032607 81 -0.022835 0.062993 0.098861 82 -0.001337 -0.052928 0.061681 83 0.023962 0.063206 0.106741 84 0.001411 -0.059093 0.077410 85 0.011854 -0.009992 0.078380 86 0.008392 0.087319 0.005449 87 -0.003059 0.011999 0.112292 88 -0.005485 0.093528 0.043472 89 -0.010925 -0.011907 0.084367 90 -0.005769 0.084705 0.003682 91 0.019861 -0.052996 -0.154085 92 0.010139 0.007914 -0.120332 93 0.001327 -0.049958 -0.178544 94 0.003848 0.002888 -0.123372 95 -0.022194 -0.056900 -0.163226 96 -0.014559 0.013466 -0.118835 97 0.000553 0.031058 0.152592 98 0.001439 0.007488 0.184716 99 -0.003004 0.035075 0.161116 100 -0.002369 0.010526 0.186968 101 0.003018 0.033953 0.161384 102 0.002448 0.010372 0.188466 103 0.001887 -0.010191 0.042225 104 0.001615 -0.027881 0.022021 105 0.002478 -0.009293 0.035965 106 0.002244 -0.028372 0.013792 107 -0.003996 -0.008427 0.036566 108 -0.002658 -0.027551 0.016450 109 -0.003568 -0.169758 -0.164580 110 -0.001313 -0.167344 -0.185830 111 0.003260 -0.169057 -0.164721 112 0.000881 -0.166805 -0.185024 113 -0.000770 -0.166806 -0.167711 114 -0.000511 -0.166032 -0.186500 115 0.001728 0.055308 -0.209052 116 0.001467 0.083318 -0.205142 117 -0.002269 0.054993 -0.208070 118 -0.003010 0.081657 -0.206699 119 0.000228 0.051186 -0.205134 120 -0.000337 0.083553 -0.202567 121 0.000743 0.071378 -0.343854 122 0.000220 0.061323 -0.337019 123 -0.000035 0.071959 -0.337570 124 0.000185 0.062627 -0.333343 125 -0.000823 0.070799 -0.351814 126 -0.000174 0.059982 -0.348448 127 0.000083 -0.029134 -0.204946 128 -0.000017 -0.031099 -0.206785 129 0.000031 -0.029955 -0.209829 130 -0.000052 -0.031332 -0.208989 131 -0.000100 -0.028025 -0.196648 132 0.000000 -0.029500 -0.195182 133 0.898188 0.221329 0.797897 134 1.103316 -0.344640 -0.417876 ---------------------------------------- Tot 0.265040 -0.562442 -0.566766 ---------------------------------------- Max 1.409798 Res 0.215578 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.409798 constrained Stress-tensor-Voigt (kbar): -17.50 -15.36 -8.24 0.30 0.22 -0.00 (Free)E + p*V (eV/cell) -118043.0892 Target enthalpy (eV/cell) -118088.4166 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 1.933 0.504 0.033 0.210 0.203 0.166 0.092 0.085 0.130 0.125 0.076 0.096 0.099 0.114 134 1.935 0.494 0.034 0.214 0.209 0.167 0.094 0.082 0.122 0.128 0.079 0.099 0.101 0.113 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.763 1.822 -0.024 1.740 1.730 1.740 -0.101 -0.083 -0.089 0.005 0.007 0.004 0.004 0.008 2 6.780 1.862 -0.036 1.673 1.879 1.661 -0.085 -0.139 -0.067 0.007 0.006 0.005 0.007 0.006 3 6.791 1.842 -0.031 1.619 1.927 1.704 -0.067 -0.146 -0.086 0.006 0.006 0.003 0.006 0.007 4 6.752 1.818 -0.021 1.763 1.727 1.701 -0.092 -0.082 -0.089 0.007 0.006 0.003 0.005 0.005 5 6.790 1.843 -0.031 1.619 1.926 1.704 -0.066 -0.146 -0.086 0.006 0.006 0.003 0.006 0.007 6 6.734 1.813 -0.016 1.753 1.730 1.683 -0.089 -0.082 -0.083 0.007 0.006 0.003 0.005 0.005 7 6.754 1.854 -0.030 1.630 1.892 1.677 -0.070 -0.144 -0.085 0.005 0.007 0.004 0.006 0.006 8 6.781 1.855 -0.034 1.673 1.889 1.662 -0.086 -0.140 -0.068 0.007 0.006 0.005 0.007 0.006 9 6.776 1.830 -0.030 1.755 1.724 1.747 -0.107 -0.081 -0.091 0.005 0.008 0.004 0.004 0.009 10 6.781 1.862 -0.036 1.675 1.880 1.660 -0.086 -0.139 -0.067 0.007 0.006 0.005 0.007 0.006 11 6.773 1.850 -0.031 1.609 1.909 1.707 -0.068 -0.144 -0.085 0.005 0.006 0.004 0.005 0.007 12 6.730 1.752 0.017 1.754 1.736 1.647 -0.058 -0.080 -0.061 0.004 0.005 0.006 0.005 0.003 25 6.776 1.876 -0.045 1.753 1.721 1.741 -0.107 -0.101 -0.095 0.007 0.007 0.006 0.007 0.006 26 6.793 1.862 -0.042 1.743 1.741 1.756 -0.094 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 27 6.776 1.876 -0.045 1.753 1.722 1.740 -0.106 -0.101 -0.094 0.007 0.007 0.006 0.007 0.006 28 6.795 1.862 -0.043 1.744 1.742 1.756 -0.095 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.794 1.865 -0.044 1.774 1.734 1.730 -0.102 -0.105 -0.092 0.006 0.008 0.007 0.007 0.006 30 6.793 1.864 -0.044 1.745 1.722 1.774 -0.098 -0.100 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.794 1.860 -0.041 1.726 1.776 1.742 -0.096 -0.110 -0.095 0.006 0.007 0.005 0.007 0.006 32 6.810 1.872 -0.051 1.772 1.761 1.735 -0.110 -0.097 -0.105 0.007 0.007 0.006 0.006 0.008 33 6.794 1.860 -0.041 1.726 1.776 1.742 -0.096 -0.110 -0.095 0.006 0.007 0.005 0.007 0.006 34 6.802 1.874 -0.050 1.772 1.746 1.735 -0.110 -0.094 -0.105 0.007 0.007 0.006 0.007 0.007 35 6.793 1.862 -0.041 1.724 1.778 1.737 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 36 6.742 1.892 -0.047 1.771 1.675 1.713 -0.098 -0.096 -0.101 0.006 0.006 0.007 0.006 0.007 49 6.822 1.855 -0.043 1.770 1.739 1.777 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.810 1.855 -0.041 1.760 1.756 1.755 -0.103 -0.105 -0.100 0.007 0.007 0.006 0.007 0.006 51 6.837 1.857 -0.046 1.784 1.753 1.773 -0.109 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.753 1.759 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.837 1.857 -0.046 1.784 1.753 1.773 -0.109 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.816 1.855 -0.041 1.767 1.753 1.759 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.812 1.856 -0.041 1.753 1.755 1.766 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.837 1.859 -0.048 1.781 1.749 1.779 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.753 1.754 1.766 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.833 1.859 -0.047 1.779 1.749 1.775 -0.109 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.804 1.855 -0.040 1.743 1.762 1.756 -0.098 -0.109 -0.100 0.006 0.007 0.006 0.007 0.007 60 6.834 1.854 -0.043 1.771 1.765 1.775 -0.107 -0.109 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.748 1.768 -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 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.236 0.394 0.245 1.972 1.976 1.975 1.984 1.965 0.007 0.007 0.008 0.004 0.005 0.255 0.237 0.201 14 11.190 0.354 0.241 1.972 1.982 1.975 1.976 1.969 0.006 0.003 0.008 0.007 0.006 0.204 0.234 0.252 15 11.234 0.396 0.243 1.972 1.976 1.975 1.984 1.965 0.008 0.007 0.008 0.004 0.005 0.254 0.236 0.201 16 11.192 0.357 0.241 1.972 1.982 1.975 1.976 1.969 0.006 0.003 0.008 0.007 0.006 0.202 0.235 0.252 17 11.171 0.399 0.210 1.976 1.978 1.974 1.986 1.967 0.009 0.008 0.007 0.003 0.007 0.234 0.219 0.194 18 11.236 0.389 0.272 1.972 1.978 1.974 1.972 1.956 0.006 0.004 0.009 0.010 0.005 0.186 0.240 0.263 19 11.197 0.364 0.221 1.972 1.979 1.975 1.981 1.973 0.006 0.005 0.007 0.005 0.007 0.231 0.233 0.238 20 11.227 0.271 0.331 1.978 1.976 1.971 1.973 1.980 0.005 0.008 0.007 0.007 0.005 0.242 0.237 0.235 21 11.196 0.362 0.222 1.972 1.979 1.975 1.981 1.973 0.006 0.005 0.007 0.005 0.007 0.231 0.233 0.238 22 11.225 0.269 0.339 1.978 1.975 1.969 1.973 1.981 0.004 0.008 0.007 0.006 0.005 0.241 0.235 0.233 23 11.185 0.355 0.226 1.972 1.980 1.974 1.983 1.971 0.007 0.004 0.007 0.004 0.007 0.232 0.230 0.233 24 11.241 0.414 0.220 1.977 1.984 1.976 1.976 1.971 0.007 0.005 0.008 0.005 0.008 0.228 0.224 0.237 37 11.224 0.427 0.193 1.978 1.979 1.972 1.976 1.978 0.004 0.006 0.007 0.007 0.005 0.221 0.233 0.238 38 11.222 0.397 0.208 1.978 1.979 1.977 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.242 0.229 0.230 39 11.197 0.310 0.270 1.980 1.979 1.970 1.977 1.975 0.004 0.004 0.006 0.006 0.005 0.229 0.243 0.240 40 11.210 0.403 0.203 1.978 1.979 1.976 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.236 0.227 0.226 41 11.195 0.312 0.268 1.979 1.979 1.970 1.977 1.975 0.004 0.004 0.006 0.006 0.006 0.229 0.241 0.239 42 11.212 0.402 0.204 1.978 1.979 1.976 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.226 43 11.220 0.428 0.193 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.215 0.224 0.243 44 11.216 0.324 0.269 1.978 1.974 1.968 1.980 1.977 0.005 0.006 0.007 0.006 0.004 0.242 0.245 0.232 45 11.222 0.405 0.204 1.975 1.979 1.977 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.230 0.225 0.242 46 11.191 0.391 0.203 1.974 1.979 1.973 1.982 1.976 0.006 0.005 0.007 0.005 0.006 0.225 0.231 0.226 47 11.220 0.427 0.193 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.215 0.224 0.243 48 11.216 0.326 0.267 1.978 1.975 1.970 1.979 1.977 0.005 0.006 0.007 0.006 0.004 0.242 0.245 0.232 61 11.171 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 62 11.175 0.319 0.247 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.237 0.231 63 11.170 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 64 11.145 0.310 0.245 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.222 0.229 65 11.170 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 66 11.145 0.310 0.245 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.221 0.229 67 11.184 0.338 0.237 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.235 0.235 0.227 68 11.181 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.232 0.232 69 11.174 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 70 11.182 0.344 0.232 1.976 1.980 1.974 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.227 0.234 0.233 71 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.225 72 11.182 0.343 0.233 1.976 1.980 1.974 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.227 0.234 0.233 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 391 MB siesta: ============================== Begin CG move = 36 ============================== outcoor: Atomic coordinates (fractional): 0.47672717 0.45437137 0.37989038 2 1 O 0.48303514 0.91776004 0.38173820 2 2 O 0.98386808 0.16660670 0.37819876 2 3 O 1.01912357 0.66317810 0.38325477 2 4 O 0.65166849 0.16645314 0.37835830 2 5 O 0.61657420 0.66457902 0.38357185 2 6 O 0.81679349 0.43138309 0.38367422 2 7 O 0.81748310 0.90988516 0.38141050 2 8 O 0.15563889 0.45322743 0.37989965 2 9 O 0.15203369 0.91761602 0.38169491 2 10 O 0.31753223 0.17295262 0.37967769 2 11 O 0.31852280 0.63831614 0.41228098 2 12 O 0.66937899 0.32770632 0.36978398 3 13 Zn 0.64808339 0.84538274 0.36943005 3 14 Zn 0.96619107 0.32865909 0.37008385 3 15 Zn 0.98727278 0.84571493 0.36941279 3 16 Zn 0.31869140 0.33842153 0.37112046 3 17 Zn 0.31759499 0.85633880 0.36815446 3 18 Zn 0.48335649 0.08519386 0.36829926 3 19 Zn 0.58383203 0.53751053 0.34884503 3 20 Zn 0.15164547 0.08533668 0.36829457 3 21 Zn 0.05640303 0.53776680 0.34895105 3 22 Zn 0.81787316 0.07852424 0.36943971 3 23 Zn 0.81753301 0.59919343 0.37553151 3 24 Zn 0.65118228 0.34594166 0.32592176 2 25 O 0.65021290 0.83203414 0.32565796 2 26 O 0.98402564 0.34565451 0.32601365 2 27 O 0.98506957 0.83193686 0.32569846 2 28 O 0.31738623 0.33588091 0.32685414 2 29 O 0.31772021 0.82854685 0.32620440 2 30 O 0.48427989 0.08368697 0.32321068 2 31 O 0.49366833 0.58195417 0.31526039 2 32 O 0.15127410 0.08351661 0.32322899 2 33 O 0.13939410 0.58228156 0.31474240 2 34 O 0.81741694 0.08463963 0.32372615 2 35 O 0.81622978 0.58688737 0.32915001 2 36 O 0.81801862 0.42111971 0.30898944 3 37 Zn 0.81780711 0.91613171 0.31110530 3 38 Zn 0.15649259 0.40239342 0.30731967 3 39 Zn 0.15181179 0.91413491 0.31012557 3 40 Zn 0.47724523 0.40317807 0.30736320 3 41 Zn 0.48335093 0.91436208 0.31014055 3 42 Zn 0.65099215 0.16492098 0.30944551 3 43 Zn 0.66091146 0.68212645 0.30587211 3 44 Zn 0.31770186 0.17052409 0.31080479 3 45 Zn 0.31729580 0.67153893 0.30751285 3 46 Zn 0.98438912 0.16478508 0.30961538 3 47 Zn 0.96872273 0.68155308 0.30624416 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 0.16280780 0.59137810 0.39698122 1 133 Al 0.46863466 0.59339139 0.39699103 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 -5.3536 D Electric field for dipole correction = -0.000000 0.000000 0.001480 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118088.4414 -118088.4713 -118088.4713 0.0260 -4.1667 Dipole moment in unit cell = 0.0000 -0.0000 -6.2488 D Electric field for dipole correction = -0.000000 0.000000 0.001727 Ry/Bohr/e siesta: 2 -118088.4464 -118088.4258 -118088.4259 0.0117 -4.0862 Dipole moment in unit cell = 0.0000 -0.0000 -5.8699 D Electric field for dipole correction = -0.000000 0.000000 0.001622 Ry/Bohr/e siesta: 3 -118088.4375 -118088.4463 -118088.4464 0.0104 -4.1201 Dipole moment in unit cell = 0.0000 -0.0000 -5.6416 D Electric field for dipole correction = -0.000000 0.000000 0.001559 Ry/Bohr/e siesta: 4 -118088.4371 -118088.4383 -118088.4384 0.0035 -4.1520 Dipole moment in unit cell = 0.0000 -0.0000 -5.5454 D Electric field for dipole correction = -0.000000 0.000000 0.001533 Ry/Bohr/e siesta: 5 -118088.4377 -118088.4368 -118088.4368 0.0037 -4.1640 Dipole moment in unit cell = 0.0000 -0.0000 -5.5362 D Electric field for dipole correction = -0.000000 0.000000 0.001530 Ry/Bohr/e siesta: 6 -118088.4374 -118088.4362 -118088.4362 0.0008 -4.1558 Dipole moment in unit cell = 0.0000 -0.0000 -5.5398 D Electric field for dipole correction = -0.000000 0.000000 0.001531 Ry/Bohr/e siesta: 7 -118088.4373 -118088.4361 -118088.4362 0.0008 -4.1551 Dipole moment in unit cell = 0.0000 -0.0000 -5.5394 D Electric field for dipole correction = -0.000000 0.000000 0.001531 Ry/Bohr/e siesta: 8 -118088.4373 -118088.4364 -118088.4364 0.0004 -4.1549 Dipole moment in unit cell = 0.0000 -0.0000 -5.5464 D Electric field for dipole correction = -0.000000 0.000000 0.001533 Ry/Bohr/e siesta: E_KS(eV) = -118088.4365 siesta: Atomic forces (eV/Ang): 1 0.078742 -0.051483 0.060372 2 0.049189 0.033164 -0.011733 3 0.019249 0.155554 0.052699 4 -0.591899 -0.060639 -0.279228 5 -0.078136 0.066104 0.022724 6 0.308970 -0.348416 -0.200764 7 0.041136 0.127938 -0.235130 8 0.049786 -0.043575 -0.083808 9 0.062895 -0.354899 0.191665 10 -0.013443 0.057880 0.008569 11 0.004441 0.232429 -0.199794 12 -0.956731 -0.054753 -0.407787 13 0.023796 -0.044335 0.151000 14 -0.024512 0.039085 -0.029843 15 -0.054174 -0.213025 0.035002 16 -0.068536 0.022311 -0.043138 17 -0.107267 -0.407304 -0.169359 18 0.017816 0.191426 -0.279064 19 -0.141220 0.318000 0.060771 20 0.423241 -0.048374 0.137554 21 0.240396 0.299581 0.043484 22 -0.442490 0.021746 -0.221415 23 -0.042207 -0.103976 0.088543 24 0.000097 0.007961 0.299561 25 -0.155995 0.122368 0.188552 26 0.051969 0.092013 0.026112 27 0.117759 0.104468 0.214239 28 -0.050259 0.100227 0.042907 29 -0.030111 0.255270 -0.022007 30 -0.009862 -0.129866 -0.270263 31 -0.015335 -0.050423 0.050833 32 -0.230948 0.164801 0.209784 33 0.009717 -0.070385 0.053343 34 0.277180 0.148248 0.277299 35 0.014890 0.117630 -0.015550 36 -0.038912 0.075289 0.195628 37 -0.043874 -0.003307 0.271202 38 -0.032736 0.335756 -0.067776 39 0.075021 0.072112 0.163475 40 -0.022623 0.132391 -0.032047 41 -0.117900 -0.063207 0.164052 42 0.044239 0.142508 -0.016795 43 0.036425 0.008793 0.127479 44 0.067084 -0.303507 0.406376 45 -0.002592 -0.340630 -0.066901 46 -0.022825 -0.168655 0.242306 47 -0.047335 0.001600 0.099979 48 0.102775 -0.296241 0.370790 49 -0.001380 0.236762 0.614803 50 -0.006589 -0.237360 0.769418 51 0.020874 -0.186575 -0.410220 52 -0.012339 -0.208153 0.612848 53 -0.008820 -0.167516 -0.388790 54 0.020280 -0.223228 0.614581 55 0.023934 0.248164 0.742770 56 0.332409 0.023230 -0.296161 57 -0.031565 0.244329 0.696523 58 -0.382120 0.035577 -0.249427 59 0.001341 0.255839 0.803499 60 0.015500 0.065758 0.081214 61 -0.008647 0.018792 0.098986 62 0.014776 -0.045038 -0.428325 63 -0.086242 0.081178 0.133971 64 -0.133546 -0.010095 0.073743 65 0.103323 0.072875 0.143259 66 0.117176 0.002855 0.122620 67 -0.006374 -0.320940 -0.419682 68 -0.007946 0.109986 -0.221273 69 0.060040 -0.258497 -0.283560 70 0.002419 0.295846 -0.289359 71 -0.053341 -0.253524 -0.283257 72 0.012009 0.333954 -0.313508 73 0.000213 0.005785 -0.015593 74 -0.006126 -0.003571 0.133881 75 0.019180 -0.005094 -0.029158 76 0.038125 0.004791 0.135860 77 -0.014921 -0.004691 -0.035562 78 -0.029374 0.001801 0.123195 79 0.001552 0.071533 0.035598 80 0.001909 -0.037803 0.034920 81 -0.022461 0.062377 0.096678 82 -0.000594 -0.052152 0.062761 83 0.023429 0.062524 0.104795 84 0.000729 -0.058019 0.077826 85 0.011404 -0.008639 0.078835 86 0.007362 0.086118 0.005814 87 -0.003064 0.013115 0.112027 88 -0.005389 0.092372 0.042817 89 -0.010464 -0.010642 0.084747 90 -0.004847 0.083677 0.004675 91 0.019319 -0.053691 -0.153336 92 0.009711 0.008181 -0.121258 93 0.001405 -0.049832 -0.177131 94 0.003655 0.003250 -0.123681 95 -0.021726 -0.057463 -0.162659 96 -0.013929 0.013623 -0.119681 97 0.000525 0.030731 0.152639 98 0.001413 0.007823 0.184933 99 -0.002876 0.034690 0.160950 100 -0.002135 0.010846 0.186770 101 0.002895 0.033581 0.161255 102 0.002210 0.010677 0.188228 103 0.001895 -0.010148 0.041582 104 0.001646 -0.027940 0.022116 105 0.002342 -0.009152 0.035642 106 0.002091 -0.028399 0.014108 107 -0.003850 -0.008273 0.036275 108 -0.002541 -0.027601 0.016824 109 -0.003478 -0.169534 -0.164599 110 -0.001145 -0.167585 -0.185721 111 0.003169 -0.168814 -0.164730 112 0.000741 -0.167042 -0.184940 113 -0.000774 -0.166643 -0.167636 114 -0.000534 -0.166369 -0.186185 115 0.001599 0.055563 -0.208809 116 0.001361 0.083106 -0.205142 117 -0.002146 0.055251 -0.207835 118 -0.002916 0.081437 -0.206653 119 0.000240 0.051430 -0.205005 120 -0.000324 0.083404 -0.202702 121 0.000717 0.071233 -0.344086 122 0.000172 0.061366 -0.337249 123 -0.000053 0.071794 -0.337840 124 0.000184 0.062667 -0.333609 125 -0.000798 0.070655 -0.352030 126 -0.000140 0.060032 -0.348690 127 0.000083 -0.029096 -0.204633 128 -0.000021 -0.031051 -0.206474 129 0.000030 -0.029925 -0.209518 130 -0.000051 -0.031290 -0.208678 131 -0.000100 -0.027986 -0.196336 132 0.000004 -0.029451 -0.194871 133 0.542820 0.088429 0.522130 134 0.793508 -0.257983 -0.249509 ---------------------------------------- Tot 0.100926 0.041863 -0.365085 ---------------------------------------- Max 0.956731 Res 0.190261 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.956731 constrained Stress-tensor-Voigt (kbar): -17.49 -15.41 -8.28 0.21 0.18 -0.01 (Free)E + p*V (eV/cell) -118043.0105 Target enthalpy (eV/cell) -118088.4365 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 1.936 0.506 0.033 0.211 0.204 0.167 0.092 0.084 0.128 0.125 0.076 0.097 0.099 0.114 134 1.936 0.496 0.034 0.214 0.208 0.167 0.093 0.082 0.124 0.128 0.079 0.098 0.101 0.113 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.762 1.822 -0.024 1.741 1.726 1.741 -0.102 -0.082 -0.088 0.005 0.007 0.004 0.004 0.008 2 6.781 1.862 -0.036 1.673 1.882 1.661 -0.085 -0.139 -0.067 0.007 0.006 0.005 0.007 0.006 3 6.792 1.842 -0.031 1.620 1.928 1.704 -0.067 -0.146 -0.086 0.006 0.006 0.003 0.006 0.007 4 6.749 1.818 -0.020 1.765 1.724 1.698 -0.092 -0.082 -0.088 0.007 0.006 0.003 0.005 0.005 5 6.791 1.843 -0.031 1.620 1.926 1.704 -0.067 -0.146 -0.086 0.006 0.006 0.003 0.006 0.007 6 6.737 1.813 -0.017 1.758 1.727 1.686 -0.090 -0.082 -0.084 0.007 0.006 0.003 0.005 0.005 7 6.755 1.854 -0.030 1.631 1.890 1.678 -0.070 -0.144 -0.084 0.005 0.007 0.004 0.006 0.006 8 6.783 1.854 -0.034 1.675 1.891 1.661 -0.086 -0.140 -0.068 0.007 0.006 0.005 0.007 0.006 9 6.769 1.829 -0.028 1.749 1.719 1.747 -0.105 -0.080 -0.090 0.005 0.007 0.004 0.004 0.008 10 6.782 1.861 -0.035 1.674 1.883 1.660 -0.086 -0.139 -0.067 0.007 0.006 0.005 0.007 0.006 11 6.774 1.850 -0.031 1.609 1.909 1.707 -0.068 -0.144 -0.085 0.005 0.006 0.004 0.005 0.007 12 6.730 1.752 0.017 1.755 1.737 1.647 -0.058 -0.080 -0.061 0.004 0.005 0.005 0.005 0.003 25 6.776 1.875 -0.045 1.753 1.722 1.741 -0.107 -0.101 -0.095 0.007 0.007 0.006 0.007 0.006 26 6.794 1.862 -0.042 1.742 1.741 1.757 -0.094 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 27 6.776 1.875 -0.045 1.753 1.723 1.739 -0.106 -0.101 -0.094 0.007 0.007 0.006 0.007 0.006 28 6.795 1.862 -0.043 1.743 1.743 1.757 -0.094 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.794 1.864 -0.044 1.775 1.733 1.729 -0.102 -0.104 -0.092 0.006 0.008 0.007 0.007 0.006 30 6.792 1.864 -0.044 1.744 1.722 1.774 -0.097 -0.100 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.794 1.860 -0.041 1.726 1.776 1.742 -0.096 -0.110 -0.095 0.006 0.007 0.005 0.007 0.006 32 6.809 1.873 -0.051 1.772 1.757 1.735 -0.110 -0.096 -0.105 0.007 0.007 0.006 0.006 0.008 33 6.795 1.859 -0.041 1.727 1.777 1.742 -0.096 -0.110 -0.095 0.006 0.007 0.005 0.007 0.006 34 6.803 1.875 -0.051 1.774 1.743 1.736 -0.110 -0.093 -0.105 0.007 0.007 0.006 0.007 0.007 35 6.794 1.862 -0.041 1.724 1.778 1.737 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 36 6.743 1.892 -0.047 1.772 1.676 1.713 -0.098 -0.096 -0.102 0.006 0.006 0.007 0.006 0.007 49 6.821 1.855 -0.043 1.769 1.740 1.776 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.810 1.855 -0.041 1.760 1.755 1.755 -0.103 -0.105 -0.100 0.007 0.007 0.006 0.007 0.006 51 6.837 1.857 -0.046 1.784 1.753 1.772 -0.109 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.768 1.753 1.759 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.837 1.857 -0.046 1.784 1.753 1.773 -0.109 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.816 1.855 -0.041 1.768 1.753 1.759 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.812 1.856 -0.041 1.753 1.755 1.766 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.836 1.859 -0.047 1.781 1.749 1.779 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.753 1.754 1.766 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.833 1.859 -0.047 1.779 1.749 1.775 -0.109 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.804 1.855 -0.040 1.743 1.762 1.756 -0.098 -0.109 -0.100 0.006 0.007 0.006 0.007 0.007 60 6.835 1.854 -0.043 1.771 1.765 1.775 -0.107 -0.108 -0.108 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.748 1.768 -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 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.235 0.393 0.246 1.972 1.976 1.975 1.984 1.965 0.007 0.007 0.008 0.004 0.005 0.255 0.237 0.202 14 11.190 0.355 0.241 1.972 1.982 1.975 1.976 1.969 0.006 0.003 0.008 0.007 0.007 0.204 0.234 0.252 15 11.233 0.394 0.243 1.972 1.976 1.975 1.984 1.965 0.008 0.007 0.008 0.004 0.005 0.254 0.236 0.202 16 11.191 0.356 0.242 1.972 1.982 1.975 1.976 1.969 0.006 0.003 0.008 0.007 0.007 0.203 0.235 0.252 17 11.174 0.404 0.208 1.976 1.978 1.974 1.986 1.967 0.009 0.008 0.007 0.003 0.007 0.234 0.219 0.193 18 11.235 0.390 0.270 1.972 1.978 1.974 1.972 1.956 0.006 0.004 0.009 0.010 0.005 0.185 0.240 0.262 19 11.196 0.363 0.222 1.972 1.979 1.975 1.981 1.973 0.006 0.005 0.007 0.005 0.007 0.231 0.233 0.238 20 11.228 0.274 0.331 1.978 1.976 1.970 1.973 1.981 0.004 0.008 0.007 0.007 0.005 0.242 0.237 0.235 21 11.195 0.361 0.222 1.972 1.979 1.975 1.981 1.973 0.006 0.005 0.007 0.005 0.007 0.231 0.233 0.238 22 11.225 0.275 0.337 1.978 1.975 1.968 1.973 1.981 0.004 0.008 0.007 0.006 0.005 0.240 0.235 0.232 23 11.185 0.354 0.226 1.972 1.980 1.974 1.983 1.971 0.007 0.004 0.007 0.004 0.007 0.232 0.230 0.233 24 11.238 0.410 0.221 1.977 1.984 1.976 1.976 1.971 0.007 0.005 0.008 0.005 0.008 0.229 0.224 0.236 37 11.225 0.428 0.192 1.978 1.979 1.972 1.976 1.978 0.004 0.006 0.007 0.006 0.005 0.221 0.233 0.238 38 11.223 0.399 0.208 1.978 1.979 1.977 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.243 0.229 0.230 39 11.196 0.309 0.270 1.980 1.979 1.970 1.977 1.975 0.004 0.004 0.006 0.006 0.006 0.229 0.243 0.240 40 11.210 0.403 0.203 1.978 1.979 1.976 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.236 0.227 0.226 41 11.195 0.312 0.268 1.979 1.979 1.970 1.977 1.975 0.004 0.004 0.006 0.006 0.006 0.229 0.241 0.239 42 11.212 0.403 0.203 1.978 1.979 1.976 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.237 0.227 0.226 43 11.220 0.427 0.193 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.215 0.224 0.242 44 11.216 0.321 0.272 1.978 1.974 1.969 1.980 1.976 0.005 0.006 0.007 0.005 0.004 0.242 0.245 0.232 45 11.224 0.407 0.204 1.975 1.979 1.977 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.230 0.225 0.243 46 11.190 0.389 0.204 1.974 1.979 1.973 1.982 1.976 0.006 0.005 0.007 0.005 0.006 0.225 0.231 0.226 47 11.220 0.426 0.194 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.216 0.224 0.242 48 11.216 0.322 0.269 1.978 1.975 1.970 1.979 1.977 0.005 0.006 0.007 0.005 0.004 0.242 0.245 0.232 61 11.171 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 62 11.176 0.319 0.247 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.237 0.231 63 11.170 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 64 11.145 0.310 0.245 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.222 0.229 65 11.170 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 66 11.144 0.310 0.245 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.221 0.229 67 11.184 0.338 0.237 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.235 0.235 0.227 68 11.181 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.232 0.232 69 11.174 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 70 11.182 0.344 0.232 1.976 1.980 1.974 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.234 0.233 71 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.225 72 11.182 0.343 0.233 1.976 1.980 1.974 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.227 0.234 0.233 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 0.0358 * Maximum dynamic memory allocated = 393 MB siesta: ============================== Begin CG move = 37 ============================== outcoor: Atomic coordinates (fractional): 0.47520916 0.45246797 0.37971349 2 1 O 0.48341651 0.91781554 0.38199231 2 2 O 0.98458901 0.16579971 0.37852095 2 3 O 1.01840933 0.66447715 0.38315534 2 4 O 0.65084263 0.16633949 0.37859923 2 5 O 0.61713945 0.66503913 0.38339236 2 6 O 0.81708183 0.43246151 0.38333202 2 7 O 0.81721807 0.90969112 0.38167658 2 8 O 0.15752609 0.45111061 0.37985518 2 9 O 0.15179772 0.91777999 0.38198245 2 10 O 0.31757166 0.17650835 0.37958909 2 11 O 0.31579352 0.63589614 0.41191367 2 12 O 0.66779304 0.32668826 0.37044793 3 13 Zn 0.64789400 0.84497912 0.36935209 3 14 Zn 0.96723766 0.32763315 0.37056044 3 15 Zn 0.98741271 0.84559768 0.36927307 3 16 Zn 0.31836757 0.33978931 0.37085254 3 17 Zn 0.31794723 0.85970009 0.36740737 3 18 Zn 0.48146903 0.08628701 0.36857486 3 19 Zn 0.58970834 0.53229578 0.34917796 3 20 Zn 0.15411602 0.08643078 0.36854544 3 21 Zn 0.04938032 0.53218043 0.34919863 3 22 Zn 0.81753902 0.07828967 0.36981164 3 23 Zn 0.81811709 0.60071345 0.37659526 3 24 Zn 0.64983233 0.34792211 0.32625553 2 25 O 0.65083572 0.83412280 0.32566454 2 26 O 0.98493679 0.34733989 0.32637935 2 27 O 0.98435509 0.83402939 0.32568098 2 28 O 0.31722422 0.33573063 0.32655461 2 29 O 0.31771814 0.82789887 0.32582658 2 30 O 0.48398737 0.08358149 0.32335391 2 31 O 0.49331772 0.58315732 0.31615443 2 32 O 0.15152829 0.08330541 0.32339010 2 33 O 0.14036122 0.58375827 0.31568225 2 34 O 0.81745112 0.08593125 0.32376692 2 35 O 0.81578161 0.58689996 0.32938758 2 36 O 0.81782395 0.42075677 0.30912253 3 37 Zn 0.81768151 0.91872250 0.31097703 3 38 Zn 0.15731270 0.40407111 0.30749701 3 39 Zn 0.15179687 0.91471858 0.31020250 3 40 Zn 0.47559021 0.40376358 0.30757435 3 41 Zn 0.48338506 0.91509445 0.31022339 3 42 Zn 0.65083932 0.16485888 0.30959573 3 43 Zn 0.66015613 0.68086384 0.30615750 3 44 Zn 0.31769903 0.16925267 0.31066629 3 45 Zn 0.31700230 0.66968404 0.30806481 3 46 Zn 0.98452182 0.16481786 0.30975499 3 47 Zn 0.96963611 0.67989431 0.30663908 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 0.16474550 0.59064962 0.39680692 1 133 Al 0.47099947 0.59226132 0.39651092 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 -5.3382 D Electric field for dipole correction = -0.000000 0.000000 0.001475 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118088.6721 -118088.4501 -118088.4501 0.0445 -4.1881 Dipole moment in unit cell = 0.0000 -0.0000 -5.6588 D Electric field for dipole correction = -0.000000 0.000000 0.001564 Ry/Bohr/e siesta: 2 -118088.7230 -118088.5883 -118088.5883 0.0309 -4.1219 Dipole moment in unit cell = 0.0000 -0.0000 -5.5444 D Electric field for dipole correction = -0.000000 0.000000 0.001532 Ry/Bohr/e siesta: 3 -118088.6560 -118088.5609 -118088.5609 0.0189 -4.1460 Dipole moment in unit cell = 0.0000 -0.0000 -5.4123 D Electric field for dipole correction = -0.000000 0.000000 0.001496 Ry/Bohr/e siesta: 4 -118088.6415 -118088.5982 -118088.5982 0.0081 -4.1765 Dipole moment in unit cell = 0.0000 -0.0000 -5.3477 D Electric field for dipole correction = -0.000000 0.000000 0.001478 Ry/Bohr/e siesta: 5 -118088.6412 -118088.6076 -118088.6076 0.0067 -4.1915 Dipole moment in unit cell = 0.0000 -0.0000 -5.4795 D Electric field for dipole correction = -0.000000 0.000000 0.001515 Ry/Bohr/e siesta: 6 -118088.6360 -118088.6198 -118088.6198 0.0033 -4.1759 Dipole moment in unit cell = 0.0000 -0.0000 -5.5061 D Electric field for dipole correction = -0.000000 0.000000 0.001522 Ry/Bohr/e siesta: 7 -118088.6357 -118088.6217 -118088.6217 0.0029 -4.1721 Dipole moment in unit cell = 0.0000 -0.0000 -5.4205 D Electric field for dipole correction = -0.000000 0.000000 0.001498 Ry/Bohr/e siesta: 8 -118088.6360 -118088.6274 -118088.6274 0.0017 -4.1797 Dipole moment in unit cell = 0.0000 -0.0000 -5.4221 D Electric field for dipole correction = -0.000000 0.000000 0.001499 Ry/Bohr/e siesta: 9 -118088.6360 -118088.6278 -118088.6278 0.0016 -4.1793 Dipole moment in unit cell = 0.0000 -0.0000 -5.4336 D Electric field for dipole correction = -0.000000 0.000000 0.001502 Ry/Bohr/e siesta: 10 -118088.6358 -118088.6316 -118088.6316 0.0006 -4.1760 Dipole moment in unit cell = 0.0000 -0.0000 -5.4335 D Electric field for dipole correction = -0.000000 0.000000 0.001502 Ry/Bohr/e siesta: 11 -118088.6358 -118088.6333 -118088.6333 0.0003 -4.1764 Dipole moment in unit cell = 0.0000 -0.0000 -5.4289 D Electric field for dipole correction = -0.000000 0.000000 0.001501 Ry/Bohr/e siesta: E_KS(eV) = -118088.6338 siesta: Atomic forces (eV/Ang): 1 0.410650 0.136996 0.187820 2 -0.042026 0.127312 -0.077918 3 -0.043464 0.118584 0.000734 4 -0.224350 -0.521830 -0.091254 5 -0.029187 -0.114046 0.040142 6 0.396081 -0.442804 -0.126304 7 -0.023949 -0.091043 -0.236950 8 0.080416 -0.082644 -0.102202 9 -0.237204 -0.014747 0.239885 10 0.135403 0.130850 -0.106241 11 0.043899 -0.109481 -0.088335 12 0.609872 0.018111 -0.356022 13 0.101572 0.175707 0.007800 14 0.028794 0.178869 -0.075098 15 -0.086350 -0.140728 0.104491 16 -0.092687 0.129603 -0.016736 17 -0.124204 -0.425474 -0.346569 18 -0.103523 -0.030877 0.034829 19 0.037121 0.181152 0.142335 20 0.230983 0.022711 -0.433762 21 -0.052145 0.130609 0.124431 22 -0.517185 0.146974 -0.453276 23 0.022747 -0.092114 0.001643 24 -0.007041 0.258675 0.019482 25 -0.058812 0.052369 0.223744 26 0.045026 -0.125705 -0.088370 27 0.046848 0.087164 0.210511 28 -0.061106 -0.124720 -0.086450 29 -0.100298 0.098122 0.075079 30 -0.000109 0.055606 -0.166523 31 0.033256 0.038211 0.109484 32 -0.071519 -0.067161 0.287614 33 -0.032404 0.028546 0.089246 34 0.024340 -0.089164 0.380743 35 0.005575 0.245172 0.082921 36 -0.004495 0.003509 0.202128 37 -0.042515 0.045770 0.176683 38 -0.001922 0.340388 -0.082234 39 0.114778 -0.070884 -0.069460 40 -0.050273 0.016285 -0.093291 41 0.040132 0.047751 -0.118459 42 0.059817 0.030415 -0.084115 43 -0.018641 0.045022 0.025764 44 0.103099 0.104011 0.456013 45 -0.019121 -0.112659 -0.107535 46 0.082315 0.106443 0.026972 47 0.028186 0.010726 0.008286 48 0.180383 0.249485 0.394521 49 0.002761 0.209864 0.711992 50 -0.008914 -0.185667 0.739814 51 0.005354 -0.174874 -0.282444 52 -0.015929 -0.169707 0.620183 53 -0.000657 -0.162990 -0.240382 54 0.025380 -0.184175 0.625446 55 0.022911 0.255752 0.816789 56 0.331182 0.019937 -0.142565 57 -0.030264 0.254854 0.770554 58 -0.381600 0.022690 -0.052475 59 0.001715 0.243928 0.810242 60 0.013901 0.031243 0.252480 61 -0.009466 0.004276 0.078573 62 0.015849 -0.006529 -0.412323 63 -0.084026 0.054320 0.116598 64 -0.154688 0.022840 0.077456 65 0.101811 0.044497 0.127582 66 0.136893 0.044517 0.115045 67 -0.001935 -0.309453 -0.415539 68 -0.008321 0.076410 -0.178547 69 0.067818 -0.251289 -0.289591 70 0.010336 0.275714 -0.254621 71 -0.067538 -0.242926 -0.283761 72 0.004034 0.315019 -0.282909 73 0.000480 0.012584 -0.009677 74 -0.006320 -0.010357 0.130857 75 0.020035 0.002510 -0.025357 76 0.041918 -0.001959 0.121563 77 -0.016043 0.003197 -0.031420 78 -0.032838 -0.005878 0.108848 79 0.000287 0.065622 0.044129 80 0.002112 -0.031888 0.023799 81 -0.023195 0.058455 0.106192 82 -0.003444 -0.048974 0.058691 83 0.025094 0.058590 0.112764 84 0.003357 -0.054902 0.073866 85 0.012141 -0.010395 0.074129 86 0.011039 0.085098 0.010762 87 -0.002878 0.011590 0.107285 88 -0.005305 0.092028 0.053224 89 -0.011389 -0.011977 0.080419 90 -0.008583 0.082594 0.009133 91 0.020253 -0.044013 -0.154469 92 0.012192 0.001846 -0.118677 93 0.000962 -0.043791 -0.180189 94 0.003641 -0.002545 -0.123254 95 -0.022197 -0.047918 -0.162834 96 -0.016392 0.007447 -0.117171 97 0.000499 0.031268 0.154295 98 0.001419 0.007574 0.181226 99 -0.003130 0.035316 0.163040 100 -0.002926 0.010734 0.184666 101 0.003200 0.034148 0.163188 102 0.003025 0.010603 0.186064 103 0.001926 -0.012025 0.042845 104 0.001655 -0.026183 0.022034 105 0.002571 -0.011517 0.035938 106 0.002578 -0.026562 0.013213 107 -0.004176 -0.010620 0.036587 108 -0.003053 -0.025748 0.015970 109 -0.003637 -0.170913 -0.165500 110 -0.001715 -0.166029 -0.184206 111 0.003382 -0.170179 -0.165656 112 0.001329 -0.165477 -0.183443 113 -0.000824 -0.167752 -0.168678 114 -0.000561 -0.164596 -0.185500 115 0.001962 0.056233 -0.209547 116 0.001673 0.082142 -0.204875 117 -0.002533 0.055893 -0.208482 118 -0.003257 0.080475 -0.206371 119 0.000264 0.052189 -0.205523 120 -0.000289 0.082144 -0.201771 121 0.000783 0.071168 -0.343088 122 0.000341 0.061725 -0.336995 123 -0.000012 0.071803 -0.336750 124 0.000184 0.063031 -0.333224 125 -0.000887 0.070578 -0.351026 126 -0.000284 0.060403 -0.348397 127 0.000082 -0.029311 -0.205492 128 0.000004 -0.031090 -0.207437 129 0.000032 -0.030103 -0.210369 130 -0.000050 -0.031304 -0.209639 131 -0.000101 -0.028202 -0.197192 132 -0.000022 -0.029488 -0.195833 133 -0.574045 -0.061984 -0.178316 134 -0.206582 -0.050007 0.170634 ---------------------------------------- Tot 0.017124 0.588624 -0.907202 ---------------------------------------- Max 0.816789 Res 0.178735 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.609872 constrained Stress-tensor-Voigt (kbar): -17.52 -15.57 -7.49 -0.22 0.44 -0.16 (Free)E + p*V (eV/cell) -118043.8766 Target enthalpy (eV/cell) -118088.6338 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 1.930 0.500 0.034 0.211 0.206 0.166 0.094 0.082 0.125 0.127 0.077 0.097 0.100 0.112 134 1.941 0.509 0.033 0.211 0.207 0.164 0.093 0.082 0.129 0.126 0.077 0.094 0.101 0.114 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.768 1.822 -0.025 1.744 1.735 1.739 -0.102 -0.084 -0.090 0.005 0.007 0.004 0.004 0.009 2 6.777 1.864 -0.036 1.675 1.874 1.660 -0.086 -0.138 -0.067 0.007 0.006 0.005 0.007 0.006 3 6.790 1.842 -0.031 1.619 1.927 1.703 -0.066 -0.146 -0.086 0.006 0.006 0.003 0.006 0.007 4 6.737 1.814 -0.017 1.754 1.733 1.682 -0.091 -0.083 -0.082 0.007 0.006 0.003 0.005 0.005 5 6.792 1.842 -0.031 1.618 1.927 1.706 -0.065 -0.146 -0.087 0.006 0.006 0.003 0.006 0.007 6 6.744 1.815 -0.018 1.754 1.735 1.689 -0.090 -0.083 -0.085 0.008 0.006 0.003 0.005 0.005 7 6.756 1.852 -0.029 1.631 1.899 1.676 -0.070 -0.145 -0.086 0.005 0.007 0.004 0.006 0.007 8 6.782 1.856 -0.034 1.671 1.890 1.665 -0.086 -0.140 -0.069 0.007 0.006 0.005 0.007 0.006 9 6.770 1.826 -0.027 1.746 1.730 1.743 -0.103 -0.083 -0.091 0.005 0.007 0.004 0.004 0.009 10 6.776 1.864 -0.036 1.676 1.873 1.658 -0.086 -0.138 -0.067 0.007 0.006 0.005 0.007 0.006 11 6.783 1.848 -0.032 1.616 1.911 1.710 -0.068 -0.144 -0.086 0.005 0.006 0.004 0.006 0.007 12 6.734 1.750 0.017 1.758 1.739 1.650 -0.058 -0.081 -0.063 0.003 0.005 0.005 0.005 0.003 25 6.776 1.878 -0.046 1.752 1.721 1.743 -0.107 -0.102 -0.095 0.007 0.007 0.006 0.006 0.006 26 6.792 1.861 -0.042 1.742 1.740 1.756 -0.095 -0.104 -0.100 0.006 0.007 0.006 0.008 0.006 27 6.777 1.878 -0.047 1.751 1.723 1.742 -0.107 -0.102 -0.095 0.007 0.007 0.006 0.007 0.006 28 6.793 1.861 -0.042 1.742 1.742 1.756 -0.095 -0.104 -0.100 0.006 0.007 0.006 0.008 0.006 29 6.798 1.864 -0.044 1.775 1.739 1.729 -0.103 -0.105 -0.091 0.006 0.008 0.007 0.007 0.006 30 6.797 1.864 -0.044 1.747 1.726 1.776 -0.099 -0.101 -0.104 0.006 0.007 0.006 0.008 0.006 31 6.796 1.860 -0.041 1.728 1.777 1.742 -0.096 -0.110 -0.095 0.006 0.007 0.005 0.007 0.006 32 6.809 1.870 -0.049 1.771 1.770 1.728 -0.110 -0.100 -0.104 0.007 0.007 0.006 0.006 0.008 33 6.795 1.860 -0.041 1.728 1.777 1.741 -0.096 -0.110 -0.095 0.006 0.007 0.005 0.007 0.006 34 6.806 1.871 -0.050 1.772 1.763 1.728 -0.110 -0.098 -0.104 0.007 0.007 0.006 0.006 0.008 35 6.796 1.862 -0.042 1.725 1.781 1.735 -0.094 -0.110 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.746 1.895 -0.049 1.773 1.683 1.709 -0.099 -0.097 -0.102 0.006 0.006 0.007 0.006 0.007 49 6.820 1.855 -0.042 1.770 1.737 1.776 -0.104 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.811 1.855 -0.041 1.761 1.756 1.756 -0.103 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.836 1.856 -0.046 1.784 1.752 1.772 -0.109 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.753 1.759 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.835 1.856 -0.045 1.783 1.753 1.772 -0.109 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.816 1.855 -0.041 1.767 1.753 1.760 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.811 1.856 -0.041 1.753 1.753 1.766 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.834 1.859 -0.047 1.780 1.748 1.777 -0.109 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.753 1.752 1.766 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.830 1.858 -0.046 1.777 1.749 1.774 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.805 1.855 -0.040 1.745 1.761 1.757 -0.098 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 60 6.830 1.854 -0.042 1.768 1.766 1.771 -0.106 -0.109 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.764 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 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 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.237 0.395 0.247 1.972 1.976 1.975 1.984 1.964 0.008 0.007 0.008 0.004 0.005 0.255 0.237 0.202 14 11.190 0.354 0.241 1.972 1.982 1.975 1.976 1.970 0.006 0.003 0.008 0.007 0.006 0.203 0.235 0.252 15 11.235 0.395 0.244 1.972 1.976 1.975 1.984 1.965 0.008 0.007 0.008 0.004 0.005 0.255 0.235 0.202 16 11.191 0.356 0.240 1.972 1.982 1.975 1.976 1.969 0.006 0.003 0.008 0.007 0.006 0.203 0.235 0.252 17 11.158 0.377 0.220 1.976 1.977 1.974 1.985 1.966 0.009 0.008 0.007 0.003 0.007 0.233 0.222 0.196 18 11.243 0.392 0.272 1.974 1.978 1.974 1.972 1.956 0.006 0.004 0.009 0.010 0.005 0.186 0.241 0.263 19 11.198 0.364 0.222 1.972 1.980 1.975 1.981 1.973 0.006 0.005 0.007 0.005 0.007 0.232 0.232 0.238 20 11.221 0.252 0.338 1.978 1.976 1.974 1.973 1.980 0.005 0.007 0.007 0.006 0.006 0.243 0.238 0.237 21 11.198 0.362 0.222 1.972 1.980 1.975 1.981 1.973 0.006 0.005 0.007 0.005 0.007 0.232 0.233 0.238 22 11.227 0.258 0.339 1.978 1.976 1.972 1.974 1.980 0.005 0.008 0.007 0.006 0.006 0.244 0.239 0.235 23 11.186 0.359 0.224 1.972 1.981 1.974 1.983 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.228 0.232 24 11.235 0.408 0.223 1.976 1.985 1.975 1.977 1.971 0.008 0.005 0.008 0.005 0.008 0.229 0.221 0.237 37 11.227 0.430 0.193 1.978 1.979 1.972 1.976 1.978 0.004 0.006 0.008 0.007 0.005 0.220 0.233 0.237 38 11.218 0.394 0.209 1.978 1.979 1.977 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.241 0.229 0.230 39 11.197 0.312 0.269 1.979 1.979 1.970 1.977 1.975 0.004 0.004 0.006 0.006 0.005 0.229 0.242 0.239 40 11.209 0.400 0.204 1.978 1.979 1.976 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.228 0.227 41 11.196 0.314 0.267 1.979 1.979 1.971 1.977 1.975 0.004 0.004 0.006 0.006 0.006 0.229 0.241 0.239 42 11.210 0.399 0.205 1.978 1.979 1.976 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.236 0.228 0.227 43 11.222 0.431 0.192 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.213 0.225 0.243 44 11.218 0.336 0.260 1.978 1.975 1.969 1.980 1.977 0.005 0.006 0.007 0.006 0.004 0.242 0.244 0.230 45 11.222 0.404 0.204 1.975 1.979 1.977 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.229 0.226 0.242 46 11.184 0.382 0.206 1.974 1.980 1.974 1.982 1.975 0.006 0.005 0.007 0.005 0.006 0.225 0.232 0.226 47 11.221 0.430 0.193 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.213 0.225 0.243 48 11.220 0.338 0.258 1.978 1.976 1.970 1.979 1.977 0.005 0.006 0.007 0.006 0.004 0.242 0.244 0.230 61 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 62 11.176 0.321 0.245 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.237 0.231 63 11.170 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 64 11.147 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.222 0.229 65 11.171 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 66 11.147 0.313 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.222 0.230 67 11.184 0.338 0.236 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.234 0.235 0.227 68 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 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 0.232 0.232 0.225 70 11.181 0.344 0.231 1.976 1.980 1.974 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.233 0.233 71 11.173 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.225 72 11.181 0.343 0.232 1.976 1.980 1.974 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.227 0.234 0.233 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 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 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 394 MB siesta: ============================== Begin CG move = 38 ============================== outcoor: Atomic coordinates (fractional): 0.47299222 0.44968822 0.37945516 2 1 O 0.48397348 0.91789660 0.38236342 2 2 O 0.98564187 0.16462117 0.37899148 2 3 O 1.01736624 0.66637430 0.38301012 2 4 O 0.64963652 0.16617352 0.37895108 2 5 O 0.61796494 0.66571107 0.38313022 2 6 O 0.81750293 0.43403646 0.38283225 2 7 O 0.81683103 0.90940773 0.38206517 2 8 O 0.16028219 0.44801917 0.37979023 2 9 O 0.15145310 0.91801947 0.38240238 2 10 O 0.31762923 0.18170121 0.37945970 2 11 O 0.31180763 0.63236191 0.41137724 2 12 O 0.66547690 0.32520148 0.37141759 3 13 Zn 0.64761741 0.84438965 0.36923823 3 14 Zn 0.96876611 0.32613486 0.37125646 3 15 Zn 0.98761707 0.84542645 0.36906902 3 16 Zn 0.31789464 0.34178683 0.37046127 3 17 Zn 0.31846163 0.86460897 0.36631631 3 18 Zn 0.47871255 0.08788345 0.36897736 3 19 Zn 0.59829020 0.52468008 0.34966417 3 20 Zn 0.15772406 0.08802863 0.36891181 3 21 Zn 0.03912423 0.52402201 0.34956021 3 22 Zn 0.81705105 0.07794710 0.37035480 3 23 Zn 0.81897008 0.60293331 0.37814879 3 24 Zn 0.64786083 0.35081441 0.32674297 2 25 O 0.65174531 0.83717311 0.32567417 2 26 O 0.98626745 0.34980125 0.32691341 2 27 O 0.98331164 0.83708534 0.32565544 2 28 O 0.31698760 0.33551115 0.32611718 2 29 O 0.31771511 0.82695256 0.32527479 2 30 O 0.48356017 0.08342744 0.32356307 2 31 O 0.49280569 0.58491441 0.31746009 2 32 O 0.15189950 0.08299697 0.32362538 2 33 O 0.14177363 0.58591489 0.31705482 2 34 O 0.81750103 0.08781755 0.32382646 2 35 O 0.81512708 0.58691834 0.32973453 2 36 O 0.81753964 0.42022672 0.30931689 3 37 Zn 0.81749807 0.92250614 0.31078971 3 38 Zn 0.15851042 0.40652125 0.30775599 3 39 Zn 0.15177508 0.91557098 0.31031485 3 40 Zn 0.47317319 0.40461866 0.30788272 3 41 Zn 0.48343489 0.91616401 0.31034437 3 42 Zn 0.65061612 0.16476820 0.30981511 3 43 Zn 0.65905303 0.67901990 0.30657430 3 44 Zn 0.31769490 0.16739588 0.31046402 3 45 Zn 0.31657367 0.66697512 0.30887091 3 46 Zn 0.98471563 0.16486573 0.30995887 3 47 Zn 0.97097003 0.67747181 0.30721582 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 0.16757534 0.58958574 0.39655238 1 133 Al 0.47445308 0.59061093 0.39580974 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 -4.2624 D Electric field for dipole correction = -0.000000 0.000000 0.001178 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118088.5267 -118088.1868 -118088.1868 0.0584 -4.3176 Dipole moment in unit cell = 0.0000 -0.0000 -9.0239 D Electric field for dipole correction = -0.000000 0.000000 0.002494 Ry/Bohr/e siesta: 2 -118088.7992 -118088.2437 -118088.2437 0.0603 -3.7737 Dipole moment in unit cell = 0.0000 -0.0000 -6.4969 D Electric field for dipole correction = -0.000000 0.000000 0.001796 Ry/Bohr/e siesta: 3 -118088.4605 -118088.2789 -118088.2873 0.0285 -4.0423 Dipole moment in unit cell = 0.0000 -0.0000 -6.5105 D Electric field for dipole correction = -0.000000 0.000000 0.001800 Ry/Bohr/e siesta: 4 -118088.4611 -118088.2867 -118088.2868 0.0256 -4.0419 Dipole moment in unit cell = 0.0000 -0.0000 -5.1998 D Electric field for dipole correction = -0.000000 0.000000 0.001437 Ry/Bohr/e siesta: 5 -118088.4461 -118088.3649 -118088.3650 0.0119 -4.2195 Dipole moment in unit cell = 0.0000 -0.0000 -5.2119 D Electric field for dipole correction = -0.000000 0.000000 0.001441 Ry/Bohr/e siesta: 6 -118088.4399 -118088.3755 -118088.3755 0.0086 -4.2164 Dipole moment in unit cell = 0.0000 -0.0000 -5.2189 D Electric field for dipole correction = -0.000000 0.000000 0.001443 Ry/Bohr/e siesta: 7 -118088.4345 -118088.3976 -118088.3976 0.0046 -4.2112 Dipole moment in unit cell = 0.0000 -0.0000 -5.2368 D Electric field for dipole correction = -0.000000 0.000000 0.001447 Ry/Bohr/e siesta: 8 -118088.4318 -118088.4099 -118088.4099 0.0028 -4.2081 Dipole moment in unit cell = 0.0000 -0.0000 -5.2841 D Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e siesta: 9 -118088.4314 -118088.4125 -118088.4125 0.0023 -4.2014 Dipole moment in unit cell = 0.0000 -0.0000 -5.2847 D Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e siesta: 10 -118088.4313 -118088.4206 -118088.4206 0.0011 -4.2011 Dipole moment in unit cell = 0.0000 -0.0000 -5.2825 D Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e siesta: 11 -118088.4313 -118088.4222 -118088.4222 0.0009 -4.2013 Dipole moment in unit cell = 0.0000 -0.0000 -5.2799 D Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e siesta: 12 -118088.4313 -118088.4267 -118088.4267 0.0003 -4.2015 Dipole moment in unit cell = 0.0000 -0.0000 -5.2817 D Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e siesta: E_KS(eV) = -118088.4272 siesta: Atomic forces (eV/Ang): 1 1.002388 0.551542 0.370794 2 -0.203482 0.254739 -0.218966 3 -0.139073 0.063205 -0.030987 4 0.224816 -1.073623 0.133282 5 0.054727 -0.421487 0.093195 6 0.502275 -0.569681 -0.039559 7 -0.123021 -0.352579 -0.252691 8 0.119760 -0.140045 -0.163675 9 -0.844691 0.626406 0.306959 10 0.373578 0.235642 -0.330488 11 0.105416 -0.754101 0.078373 12 3.100109 0.468155 0.147745 13 0.081764 0.344426 0.225304 14 0.101978 0.358984 -0.104898 15 -0.030458 -0.197303 0.434188 16 -0.121879 0.283228 0.019527 17 -0.131254 -0.202441 -0.701936 18 -0.280386 0.160005 0.052963 19 0.000703 -0.179423 0.293634 20 0.250216 0.105588 -1.081510 21 -0.073532 -0.267885 0.298007 22 -0.193441 0.392276 -0.680423 23 0.124317 -0.092981 -0.078255 24 -0.002535 0.791993 0.115722 25 0.122573 -0.060134 0.242673 26 0.028545 -0.439453 -0.215014 27 -0.102234 0.019826 0.198146 28 -0.067866 -0.444699 -0.232666 29 -0.230163 -0.152190 0.249075 30 0.014692 0.328862 -0.045616 31 0.098639 0.179453 0.188101 32 0.163752 -0.406083 0.524328 33 -0.086479 0.181998 0.130742 34 -0.405791 -0.499305 0.632305 35 -0.007529 0.413411 0.234735 36 0.045861 -0.102869 0.172272 37 -0.051856 0.108718 -0.009862 38 0.042594 -0.346449 -0.063945 39 0.133834 0.067892 -0.334454 40 -0.084809 -0.112244 -0.176313 41 0.433419 0.288607 -0.455394 42 0.078815 -0.066607 -0.166485 43 -0.106104 0.065524 -0.108532 44 0.125850 0.653503 0.509423 45 -0.044814 -0.012468 -0.185074 46 0.245829 0.101138 -0.131137 47 0.146723 0.013170 -0.077289 48 0.240936 0.759531 0.185463 49 0.008354 0.169694 0.855128 50 -0.012234 -0.111377 0.697043 51 -0.017734 -0.162436 -0.103785 52 -0.021602 -0.113016 0.629340 53 0.010767 -0.160113 -0.037245 54 0.033342 -0.126320 0.639960 55 0.021314 0.266907 0.921753 56 0.329222 0.008597 0.067025 57 -0.028420 0.270346 0.875763 58 -0.378607 -0.004522 0.211623 59 0.002274 0.226761 0.819129 60 0.011089 -0.022936 0.452691 61 -0.010699 -0.018722 0.050665 62 0.018155 0.051389 -0.386705 63 -0.081220 0.014878 0.091864 64 -0.185123 0.070229 0.081761 65 0.100049 0.002718 0.105282 66 0.166220 0.105229 0.104475 67 0.004385 -0.291533 -0.407826 68 -0.009034 0.026662 -0.116143 69 0.081015 -0.240369 -0.297936 70 0.021979 0.245138 -0.200707 71 -0.090475 -0.227248 -0.284009 72 -0.007796 0.289631 -0.240798 73 0.000804 0.022870 -0.001011 74 -0.006583 -0.020615 0.126942 75 0.021448 0.013827 -0.019969 76 0.047913 -0.012053 0.100221 77 -0.017732 0.014926 -0.025541 78 -0.038351 -0.017225 0.087572 79 -0.001477 0.056778 0.056446 80 0.002304 -0.022996 0.006980 81 -0.024587 0.052830 0.120581 82 -0.007761 -0.044442 0.052621 83 0.027845 0.052921 0.124806 84 0.007429 -0.050386 0.067783 85 0.013346 -0.013106 0.067102 86 0.016592 0.083717 0.017842 87 -0.002614 0.009327 0.100368 88 -0.005139 0.091694 0.068747 89 -0.012844 -0.014053 0.073919 90 -0.014281 0.081143 0.015528 91 0.021750 -0.029765 -0.156063 92 0.016019 -0.007531 -0.114691 93 0.000300 -0.034976 -0.184949 94 0.003588 -0.011144 -0.122425 95 -0.023015 -0.033827 -0.163012 96 -0.020158 -0.001743 -0.113298 97 0.000458 0.031986 0.156774 98 0.001393 0.007081 0.175853 99 -0.003544 0.036227 0.166218 100 -0.004044 0.010512 0.181669 101 0.003636 0.034934 0.166128 102 0.004214 0.010403 0.182898 103 0.002058 -0.014637 0.044833 104 0.001692 -0.023439 0.021952 105 0.002911 -0.014839 0.036387 106 0.003307 -0.023718 0.011922 107 -0.004632 -0.013978 0.037133 108 -0.003826 -0.022885 0.014788 109 -0.003893 -0.173105 -0.166636 110 -0.002578 -0.163869 -0.181796 111 0.003720 -0.172352 -0.166837 112 0.002227 -0.163305 -0.181078 113 -0.000903 -0.169516 -0.170040 114 -0.000598 -0.162099 -0.184319 115 0.002520 0.057328 -0.210485 116 0.002154 0.080867 -0.204317 117 -0.003132 0.056938 -0.209290 118 -0.003790 0.079203 -0.205792 119 0.000299 0.053408 -0.206135 120 -0.000244 0.080416 -0.200205 121 0.000857 0.070793 -0.343180 122 0.000605 0.061959 -0.338140 123 -0.000010 0.071560 -0.336674 124 0.000215 0.063226 -0.334212 125 -0.001002 0.070191 -0.351093 126 -0.000555 0.060662 -0.349509 127 0.000081 -0.029383 -0.204855 128 0.000044 -0.030895 -0.206956 129 0.000034 -0.030115 -0.209718 130 -0.000047 -0.031069 -0.209152 131 -0.000103 -0.028274 -0.196553 132 -0.000064 -0.029288 -0.195351 133 -2.620048 -0.501488 -1.406700 134 -1.449633 0.121038 0.619241 ---------------------------------------- Tot 0.532514 0.620010 -0.486594 ---------------------------------------- Max 3.100109 Res 0.334023 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.100109 constrained Stress-tensor-Voigt (kbar): -17.72 -15.93 -6.44 -0.81 0.65 -0.44 (Free)E + p*V (eV/cell) -118044.2227 Target enthalpy (eV/cell) -118088.4272 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 1.913 0.484 0.035 0.211 0.210 0.167 0.095 0.079 0.117 0.129 0.079 0.096 0.101 0.111 134 1.948 0.525 0.031 0.207 0.207 0.160 0.094 0.082 0.137 0.123 0.075 0.089 0.102 0.115 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.775 1.822 -0.025 1.745 1.747 1.735 -0.101 -0.086 -0.091 0.005 0.007 0.004 0.004 0.009 2 6.770 1.868 -0.037 1.677 1.861 1.659 -0.086 -0.136 -0.067 0.007 0.006 0.005 0.007 0.006 3 6.787 1.843 -0.030 1.616 1.926 1.702 -0.065 -0.146 -0.086 0.006 0.006 0.003 0.006 0.007 4 6.722 1.811 -0.013 1.738 1.747 1.661 -0.088 -0.084 -0.074 0.008 0.006 0.003 0.004 0.005 5 6.794 1.841 -0.031 1.615 1.928 1.708 -0.063 -0.146 -0.088 0.006 0.006 0.003 0.006 0.007 6 6.752 1.817 -0.020 1.748 1.744 1.695 -0.091 -0.083 -0.086 0.008 0.006 0.003 0.005 0.005 7 6.757 1.852 -0.030 1.631 1.907 1.672 -0.071 -0.145 -0.088 0.006 0.007 0.003 0.006 0.007 8 6.780 1.859 -0.035 1.667 1.888 1.669 -0.085 -0.140 -0.071 0.007 0.006 0.005 0.007 0.006 9 6.771 1.821 -0.024 1.742 1.746 1.736 -0.099 -0.086 -0.092 0.005 0.007 0.004 0.004 0.009 10 6.766 1.869 -0.036 1.678 1.857 1.655 -0.086 -0.135 -0.066 0.006 0.006 0.005 0.007 0.005 11 6.794 1.845 -0.032 1.623 1.914 1.716 -0.067 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 12 6.750 1.752 0.015 1.763 1.746 1.660 -0.058 -0.083 -0.067 0.003 0.004 0.006 0.005 0.003 25 6.778 1.881 -0.049 1.753 1.721 1.746 -0.109 -0.103 -0.097 0.007 0.007 0.007 0.006 0.006 26 6.789 1.860 -0.041 1.742 1.738 1.755 -0.096 -0.103 -0.099 0.006 0.007 0.006 0.008 0.006 27 6.780 1.882 -0.049 1.750 1.723 1.749 -0.109 -0.103 -0.097 0.007 0.007 0.007 0.006 0.006 28 6.790 1.860 -0.041 1.741 1.742 1.754 -0.096 -0.104 -0.099 0.006 0.007 0.006 0.008 0.006 29 6.805 1.864 -0.045 1.774 1.749 1.728 -0.104 -0.107 -0.090 0.007 0.008 0.007 0.007 0.006 30 6.803 1.863 -0.045 1.749 1.731 1.778 -0.100 -0.101 -0.105 0.007 0.007 0.006 0.008 0.006 31 6.797 1.860 -0.041 1.729 1.777 1.741 -0.096 -0.110 -0.095 0.006 0.007 0.005 0.007 0.006 32 6.807 1.866 -0.047 1.769 1.786 1.716 -0.109 -0.106 -0.101 0.007 0.006 0.006 0.006 0.008 33 6.796 1.860 -0.041 1.729 1.777 1.740 -0.096 -0.110 -0.095 0.006 0.007 0.005 0.007 0.006 34 6.808 1.866 -0.048 1.768 1.789 1.715 -0.109 -0.106 -0.101 0.007 0.006 0.006 0.006 0.008 35 6.799 1.863 -0.043 1.727 1.786 1.731 -0.094 -0.112 -0.092 0.006 0.007 0.006 0.007 0.006 36 6.752 1.900 -0.052 1.774 1.694 1.706 -0.100 -0.100 -0.103 0.007 0.006 0.007 0.006 0.007 49 6.817 1.855 -0.042 1.771 1.732 1.776 -0.104 -0.099 -0.105 0.007 0.007 0.006 0.008 0.007 50 6.813 1.855 -0.041 1.761 1.756 1.758 -0.103 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.834 1.856 -0.045 1.784 1.750 1.771 -0.109 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.765 1.754 1.760 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.832 1.856 -0.045 1.782 1.751 1.770 -0.108 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.816 1.855 -0.041 1.765 1.754 1.760 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.808 1.856 -0.041 1.753 1.749 1.766 -0.100 -0.106 -0.102 0.006 0.007 0.006 0.007 0.007 56 6.831 1.859 -0.046 1.778 1.747 1.775 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.808 1.856 -0.041 1.753 1.748 1.766 -0.100 -0.106 -0.102 0.006 0.007 0.006 0.007 0.007 58 6.825 1.858 -0.045 1.775 1.747 1.771 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.806 1.855 -0.040 1.747 1.760 1.758 -0.099 -0.108 -0.101 0.006 0.007 0.006 0.007 0.007 60 6.824 1.854 -0.041 1.763 1.767 1.765 -0.104 -0.109 -0.104 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.764 1.769 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.773 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.749 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 1.769 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 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.745 1.770 -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 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.241 0.398 0.249 1.972 1.976 1.975 1.986 1.962 0.008 0.007 0.008 0.004 0.005 0.255 0.236 0.202 14 11.189 0.352 0.241 1.972 1.981 1.975 1.976 1.970 0.006 0.004 0.008 0.007 0.006 0.201 0.237 0.252 15 11.240 0.399 0.246 1.972 1.976 1.975 1.985 1.964 0.008 0.007 0.008 0.004 0.005 0.256 0.234 0.202 16 11.191 0.357 0.237 1.973 1.982 1.975 1.976 1.970 0.006 0.004 0.008 0.007 0.006 0.203 0.236 0.252 17 11.135 0.336 0.239 1.974 1.976 1.973 1.984 1.965 0.009 0.008 0.007 0.003 0.007 0.232 0.225 0.199 18 11.257 0.397 0.274 1.977 1.978 1.975 1.971 1.957 0.005 0.003 0.009 0.010 0.004 0.188 0.242 0.265 19 11.203 0.367 0.222 1.972 1.980 1.975 1.981 1.974 0.006 0.005 0.007 0.005 0.007 0.234 0.231 0.238 20 11.210 0.222 0.348 1.978 1.976 1.977 1.974 1.979 0.005 0.007 0.006 0.006 0.006 0.245 0.238 0.241 21 11.203 0.365 0.223 1.971 1.980 1.975 1.981 1.974 0.006 0.005 0.007 0.005 0.007 0.234 0.232 0.238 22 11.227 0.236 0.344 1.978 1.976 1.977 1.974 1.980 0.005 0.007 0.006 0.006 0.006 0.248 0.243 0.240 23 11.186 0.365 0.221 1.973 1.981 1.974 1.983 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.226 0.230 24 11.230 0.407 0.225 1.975 1.985 1.974 1.977 1.970 0.008 0.005 0.007 0.005 0.009 0.228 0.216 0.238 37 11.230 0.431 0.194 1.979 1.980 1.973 1.977 1.978 0.004 0.005 0.008 0.007 0.005 0.220 0.234 0.236 38 11.211 0.387 0.211 1.978 1.978 1.976 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.238 0.228 0.231 39 11.199 0.317 0.266 1.979 1.979 1.971 1.977 1.976 0.004 0.004 0.006 0.005 0.005 0.230 0.242 0.238 40 11.206 0.394 0.207 1.978 1.979 1.976 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.234 0.228 0.228 41 11.197 0.318 0.266 1.978 1.979 1.972 1.976 1.975 0.004 0.004 0.006 0.006 0.006 0.230 0.240 0.238 42 11.208 0.394 0.208 1.978 1.979 1.976 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.234 0.229 0.228 43 11.224 0.436 0.192 1.975 1.981 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.209 0.226 0.243 44 11.221 0.357 0.245 1.978 1.977 1.971 1.980 1.977 0.005 0.006 0.007 0.006 0.004 0.241 0.241 0.227 45 11.219 0.401 0.206 1.975 1.980 1.977 1.979 1.978 0.005 0.004 0.007 0.005 0.006 0.228 0.227 0.241 46 11.178 0.372 0.210 1.973 1.980 1.974 1.981 1.974 0.007 0.005 0.007 0.005 0.006 0.225 0.234 0.225 47 11.222 0.434 0.192 1.975 1.981 1.976 1.979 1.977 0.006 0.005 0.008 0.006 0.006 0.209 0.226 0.243 48 11.226 0.362 0.242 1.978 1.977 1.972 1.979 1.977 0.005 0.006 0.007 0.006 0.004 0.242 0.242 0.227 61 11.173 0.336 0.233 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 11.177 0.323 0.244 1.976 1.980 1.972 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.237 0.232 63 11.171 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.151 0.316 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.223 0.230 65 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.151 0.317 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.223 0.231 67 11.182 0.338 0.236 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.234 0.235 0.227 68 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.230 0.231 69 11.175 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 70 11.179 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 71 11.174 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 72 11.179 0.343 0.231 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.227 0.233 0.232 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.169 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 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 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 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 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 = 396 MB siesta: ============================== Begin CG move = 39 ============================== outcoor: Atomic coordinates (fractional): 0.47496060 0.45215631 0.37968453 2 1 O 0.48347896 0.91782463 0.38203392 2 2 O 0.98470705 0.16566757 0.37857370 2 3 O 1.01829238 0.66468985 0.38313906 2 4 O 0.65070740 0.16632088 0.37863867 2 5 O 0.61723200 0.66511446 0.38336297 2 6 O 0.81712904 0.43263809 0.38327599 2 7 O 0.81717468 0.90965935 0.38172015 2 8 O 0.15783510 0.45076400 0.37984790 2 9 O 0.15175908 0.91780684 0.38202953 2 10 O 0.31757811 0.17709056 0.37957458 2 11 O 0.31534663 0.63549989 0.41185352 2 12 O 0.66753336 0.32652157 0.37055665 3 13 Zn 0.64786299 0.84491303 0.36933932 3 14 Zn 0.96740902 0.32746517 0.37063848 3 15 Zn 0.98743562 0.84557848 0.36925019 3 16 Zn 0.31831454 0.34001326 0.37080867 3 17 Zn 0.31800490 0.86025046 0.36728504 3 18 Zn 0.48115998 0.08646600 0.36861999 3 19 Zn 0.59067052 0.53144193 0.34923247 3 20 Zn 0.15452055 0.08660993 0.36858652 3 21 Zn 0.04823043 0.53126573 0.34923917 3 22 Zn 0.81748431 0.07825126 0.36987254 3 23 Zn 0.81821272 0.60096234 0.37676944 3 24 Zn 0.64961129 0.34824639 0.32631018 2 25 O 0.65093770 0.83446479 0.32566562 2 26 O 0.98508598 0.34761585 0.32643922 2 27 O 0.98423810 0.83437201 0.32567811 2 28 O 0.31719769 0.33570602 0.32650557 2 29 O 0.31771780 0.82779278 0.32576471 2 30 O 0.48393947 0.08356422 0.32337736 2 31 O 0.49326032 0.58335432 0.31630081 2 32 O 0.15156991 0.08327083 0.32341648 2 33 O 0.14051958 0.58400007 0.31583614 2 34 O 0.81745671 0.08614273 0.32377359 2 35 O 0.81570822 0.58690202 0.32942648 2 36 O 0.81779207 0.42069734 0.30914432 3 37 Zn 0.81766094 0.91914671 0.31095603 3 38 Zn 0.15744699 0.40434581 0.30752604 3 39 Zn 0.15179443 0.91481415 0.31021509 3 40 Zn 0.47531922 0.40385945 0.30760893 3 41 Zn 0.48339064 0.91521437 0.31023695 3 42 Zn 0.65081429 0.16484872 0.30962032 3 43 Zn 0.66003245 0.68065710 0.30620423 3 44 Zn 0.31769857 0.16904450 0.31064361 3 45 Zn 0.31695424 0.66938032 0.30815519 3 46 Zn 0.98454355 0.16482322 0.30977785 3 47 Zn 0.96978566 0.67962270 0.30670374 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 0.16506277 0.59053034 0.39677838 1 133 Al 0.47138668 0.59207628 0.39643230 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 -4.8455 D Electric field for dipole correction = -0.000000 0.000000 0.001339 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118088.7129 -118088.7418 -118088.7418 0.0523 -4.2563 Dipole moment in unit cell = 0.0000 -0.0000 -7.8573 D Electric field for dipole correction = -0.000000 0.000000 0.002172 Ry/Bohr/e siesta: 2 -118088.8919 -118088.4995 -118088.4995 0.0405 -3.9462 Dipole moment in unit cell = 0.0000 -0.0000 -6.4529 D Electric field for dipole correction = -0.000000 0.000000 0.001784 Ry/Bohr/e siesta: 3 -118088.6677 -118088.6553 -118088.6555 0.0247 -4.0708 Dipole moment in unit cell = 0.0000 -0.0000 -6.0966 D Electric field for dipole correction = -0.000000 0.000000 0.001685 Ry/Bohr/e siesta: 4 -118088.6537 -118088.6474 -118088.6474 0.0196 -4.1099 Dipole moment in unit cell = 0.0000 -0.0000 -5.1434 D Electric field for dipole correction = -0.000000 0.000000 0.001422 Ry/Bohr/e siesta: 5 -118088.6502 -118088.6171 -118088.6171 0.0095 -4.2200 Dipole moment in unit cell = 0.0000 -0.0000 -5.2277 D Electric field for dipole correction = -0.000000 0.000000 0.001445 Ry/Bohr/e siesta: 6 -118088.6424 -118088.6170 -118088.6170 0.0045 -4.2018 Dipole moment in unit cell = 0.0000 -0.0000 -5.3871 D Electric field for dipole correction = -0.000000 0.000000 0.001489 Ry/Bohr/e siesta: 7 -118088.6396 -118088.6152 -118088.6152 0.0045 -4.1767 Dipole moment in unit cell = 0.0000 -0.0000 -5.3699 D Electric field for dipole correction = -0.000000 0.000000 0.001484 Ry/Bohr/e siesta: 8 -118088.6381 -118088.6217 -118088.6217 0.0027 -4.1844 Dipole moment in unit cell = 0.0000 -0.0000 -5.4104 D Electric field for dipole correction = -0.000000 0.000000 0.001495 Ry/Bohr/e siesta: 9 -118088.6378 -118088.6227 -118088.6227 0.0023 -4.1788 Dipole moment in unit cell = 0.0000 -0.0000 -5.4139 D Electric field for dipole correction = -0.000000 0.000000 0.001496 Ry/Bohr/e siesta: 10 -118088.6376 -118088.6289 -118088.6289 0.0009 -4.1810 Dipole moment in unit cell = 0.0000 -0.0000 -5.4127 D Electric field for dipole correction = -0.000000 0.000000 0.001496 Ry/Bohr/e siesta: 11 -118088.6376 -118088.6292 -118088.6292 0.0009 -4.1811 Dipole moment in unit cell = 0.0000 -0.0000 -5.4140 D Electric field for dipole correction = -0.000000 0.000000 0.001496 Ry/Bohr/e siesta: 12 -118088.6375 -118088.6335 -118088.6335 0.0003 -4.1804 Dipole moment in unit cell = 0.0000 -0.0000 -5.4168 D Electric field for dipole correction = -0.000000 0.000000 0.001497 Ry/Bohr/e siesta: E_KS(eV) = -118088.6341 siesta: Atomic forces (eV/Ang): 1 0.473204 0.175779 0.209271 2 -0.057835 0.142468 -0.092044 3 -0.053870 0.111867 -0.006744 4 -0.168356 -0.594633 -0.064443 5 -0.020605 -0.146477 0.043544 6 0.405797 -0.461604 -0.115432 7 -0.034545 -0.123272 -0.240483 8 0.084890 -0.088708 -0.106729 9 -0.295591 0.052053 0.246959 10 0.160531 0.143324 -0.128969 11 0.050928 -0.166316 -0.069852 12 0.871790 0.050430 -0.326838 13 0.103997 0.204267 0.030145 14 0.038175 0.201568 -0.081579 15 -0.090480 -0.129553 0.133472 16 -0.094985 0.145724 -0.012460 17 -0.124879 -0.410784 -0.386918 18 -0.126327 0.006864 0.070211 19 0.044105 0.148258 0.161068 20 0.168273 0.142826 -0.528794 21 -0.071880 0.096111 0.146214 22 -0.452026 0.277240 -0.482764 23 0.031539 -0.089146 -0.016269 24 -0.000029 0.313938 0.040214 25 -0.040242 0.039665 0.230017 26 0.044053 -0.158722 -0.105681 27 0.033422 0.081974 0.209050 28 -0.061221 -0.158783 -0.105861 29 -0.113366 0.069624 0.091555 30 0.001504 0.087002 -0.149840 31 0.040808 0.053188 0.118785 32 -0.037966 -0.102480 0.312320 33 -0.038677 0.045387 0.094702 34 -0.016653 -0.131639 0.395292 35 0.004050 0.264839 0.098768 36 0.001537 -0.009308 0.200481 37 -0.041254 0.053981 0.155458 38 0.001332 0.301341 -0.071993 39 0.119508 -0.081725 -0.100327 40 -0.049878 -0.004487 -0.102487 41 0.076256 0.074562 -0.165847 42 0.058480 0.016758 -0.092898 43 -0.025170 0.051713 0.006102 44 0.101129 0.172613 0.465744 45 -0.018458 -0.092996 -0.122163 46 0.102758 0.133294 0.014497 47 0.042961 0.011417 -0.003539 48 0.197236 0.327103 0.384351 49 0.003628 0.205430 0.727674 50 -0.009296 -0.177058 0.735246 51 0.002392 -0.174289 -0.262911 52 -0.016239 -0.163275 0.621626 53 0.000883 -0.163360 -0.217900 54 0.026009 -0.177474 0.627422 55 0.022894 0.257383 0.828846 56 0.331530 0.018600 -0.119108 57 -0.030152 0.257206 0.782756 58 -0.381847 0.019561 -0.022078 59 0.001649 0.242488 0.811610 60 0.013455 0.025738 0.277367 61 -0.009606 0.001500 0.075038 62 0.016049 0.000086 -0.409265 63 -0.083751 0.049575 0.113569 64 -0.158392 0.028370 0.078473 65 0.101659 0.039461 0.124805 66 0.140472 0.051551 0.114192 67 -0.001164 -0.307249 -0.414676 68 -0.008371 0.070946 -0.171730 69 0.069260 -0.250004 -0.290352 70 0.011721 0.272368 -0.248565 71 -0.070208 -0.241049 -0.283413 72 0.002617 0.312137 -0.277988 73 0.000474 0.014040 -0.008868 74 -0.006300 -0.011894 0.130667 75 0.020183 0.003859 -0.025003 76 0.042507 -0.003394 0.119332 77 -0.016208 0.004652 -0.031006 78 -0.033422 -0.007455 0.106643 79 0.000052 0.064854 0.045660 80 0.002131 -0.030943 0.021621 81 -0.023365 0.058032 0.108144 82 -0.003917 -0.048483 0.057698 83 0.025463 0.058139 0.114367 84 0.003821 -0.054409 0.072908 85 0.012304 -0.010736 0.073325 86 0.011622 0.085063 0.011520 87 -0.002844 0.011307 0.106594 88 -0.005278 0.092111 0.054910 89 -0.011580 -0.012238 0.079683 90 -0.009195 0.082540 0.009819 91 0.020398 -0.042452 -0.154746 92 0.012617 0.000740 -0.118070 93 0.000881 -0.042792 -0.180809 94 0.003642 -0.003603 -0.122995 95 -0.022253 -0.046366 -0.162940 96 -0.016815 0.006357 -0.116580 97 0.000511 0.031294 0.154514 98 0.001418 0.007469 0.180529 99 -0.003213 0.035387 0.163341 100 -0.003032 0.010677 0.184220 101 0.003266 0.034181 0.163463 102 0.003142 0.010548 0.185588 103 0.001956 -0.012267 0.043005 104 0.001669 -0.025816 0.021979 105 0.002584 -0.011841 0.035930 106 0.002647 -0.026178 0.013040 107 -0.004200 -0.010931 0.036579 108 -0.003129 -0.025365 0.015822 109 -0.003667 -0.171190 -0.165535 110 -0.001816 -0.165816 -0.183818 111 0.003421 -0.170459 -0.165699 112 0.001433 -0.165264 -0.183065 113 -0.000832 -0.167979 -0.168731 114 -0.000564 -0.164350 -0.185237 115 0.002023 0.056399 -0.209566 116 0.001731 0.082023 -0.204726 117 -0.002601 0.056050 -0.208490 118 -0.003315 0.080351 -0.206217 119 0.000268 0.052368 -0.205518 120 -0.000287 0.081965 -0.201517 121 0.000788 0.071031 -0.343573 122 0.000376 0.061657 -0.337600 123 -0.000013 0.071689 -0.337223 124 0.000195 0.062953 -0.333820 125 -0.000881 0.070427 -0.351518 126 -0.000313 0.060341 -0.349012 127 0.000083 -0.029248 -0.204837 128 0.000010 -0.030985 -0.206804 129 0.000033 -0.030032 -0.209711 130 -0.000050 -0.031194 -0.209005 131 -0.000102 -0.028139 -0.196537 132 -0.000028 -0.029383 -0.195200 133 -0.774611 -0.097015 -0.301535 134 -0.361908 -0.024643 0.232681 ---------------------------------------- Tot 0.067072 0.930836 -0.864023 ---------------------------------------- Max 0.871790 Res 0.188446 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.871790 constrained Stress-tensor-Voigt (kbar): -17.51 -15.59 -7.35 -0.29 0.48 -0.18 (Free)E + p*V (eV/cell) -118044.0233 Target enthalpy (eV/cell) -118088.6341 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 1.928 0.498 0.034 0.211 0.207 0.166 0.094 0.082 0.124 0.127 0.077 0.096 0.100 0.112 134 1.942 0.511 0.033 0.210 0.207 0.164 0.093 0.082 0.130 0.126 0.077 0.094 0.101 0.114 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.769 1.822 -0.025 1.744 1.736 1.739 -0.102 -0.084 -0.090 0.005 0.007 0.004 0.004 0.009 2 6.777 1.865 -0.036 1.675 1.872 1.660 -0.086 -0.138 -0.067 0.007 0.006 0.005 0.007 0.006 3 6.790 1.842 -0.031 1.619 1.927 1.703 -0.066 -0.146 -0.086 0.006 0.006 0.003 0.006 0.007 4 6.735 1.814 -0.017 1.752 1.734 1.680 -0.090 -0.083 -0.081 0.008 0.006 0.003 0.005 0.005 5 6.792 1.842 -0.031 1.618 1.927 1.706 -0.065 -0.146 -0.087 0.006 0.006 0.003 0.006 0.007 6 6.745 1.815 -0.018 1.754 1.736 1.690 -0.090 -0.083 -0.085 0.008 0.006 0.003 0.005 0.005 7 6.756 1.851 -0.029 1.631 1.900 1.676 -0.070 -0.145 -0.086 0.006 0.007 0.004 0.006 0.007 8 6.782 1.856 -0.034 1.671 1.889 1.665 -0.086 -0.140 -0.070 0.007 0.006 0.005 0.007 0.006 9 6.770 1.825 -0.027 1.746 1.732 1.742 -0.102 -0.083 -0.091 0.005 0.007 0.004 0.004 0.009 10 6.775 1.865 -0.036 1.676 1.871 1.658 -0.086 -0.137 -0.067 0.007 0.006 0.005 0.007 0.006 11 6.784 1.847 -0.032 1.617 1.912 1.711 -0.068 -0.144 -0.087 0.005 0.006 0.004 0.006 0.007 12 6.735 1.750 0.017 1.758 1.740 1.651 -0.058 -0.081 -0.063 0.003 0.005 0.005 0.005 0.003 25 6.776 1.878 -0.047 1.752 1.721 1.743 -0.108 -0.102 -0.095 0.007 0.007 0.006 0.006 0.006 26 6.791 1.861 -0.041 1.742 1.740 1.756 -0.095 -0.104 -0.100 0.006 0.007 0.006 0.008 0.006 27 6.777 1.878 -0.047 1.751 1.723 1.743 -0.107 -0.102 -0.095 0.007 0.007 0.006 0.007 0.006 28 6.793 1.861 -0.042 1.742 1.742 1.756 -0.095 -0.104 -0.100 0.006 0.007 0.006 0.008 0.006 29 6.799 1.864 -0.044 1.775 1.740 1.729 -0.103 -0.105 -0.091 0.006 0.008 0.007 0.007 0.006 30 6.798 1.864 -0.045 1.747 1.727 1.776 -0.099 -0.101 -0.104 0.006 0.007 0.006 0.008 0.006 31 6.796 1.860 -0.041 1.728 1.777 1.741 -0.096 -0.110 -0.095 0.006 0.007 0.005 0.007 0.006 32 6.809 1.869 -0.049 1.771 1.772 1.726 -0.110 -0.101 -0.103 0.007 0.007 0.006 0.006 0.008 33 6.796 1.860 -0.041 1.728 1.777 1.741 -0.096 -0.110 -0.095 0.006 0.007 0.005 0.007 0.006 34 6.806 1.871 -0.049 1.771 1.766 1.726 -0.110 -0.099 -0.103 0.007 0.007 0.006 0.006 0.008 35 6.796 1.862 -0.042 1.725 1.782 1.735 -0.094 -0.111 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.747 1.896 -0.049 1.774 1.685 1.709 -0.099 -0.098 -0.102 0.006 0.006 0.007 0.006 0.007 49 6.819 1.855 -0.042 1.770 1.736 1.776 -0.104 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.811 1.855 -0.041 1.761 1.756 1.756 -0.103 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.835 1.856 -0.046 1.784 1.752 1.772 -0.109 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.766 1.753 1.759 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.835 1.856 -0.045 1.783 1.752 1.771 -0.109 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.816 1.855 -0.041 1.766 1.754 1.760 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.810 1.856 -0.041 1.753 1.752 1.766 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 56 6.834 1.859 -0.047 1.780 1.748 1.777 -0.109 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.753 1.751 1.766 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.829 1.858 -0.046 1.777 1.748 1.773 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.805 1.855 -0.040 1.745 1.761 1.757 -0.098 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 60 6.830 1.854 -0.042 1.767 1.766 1.770 -0.106 -0.109 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.764 1.769 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 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 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.238 0.395 0.247 1.972 1.976 1.975 1.984 1.964 0.008 0.007 0.008 0.004 0.005 0.255 0.237 0.202 14 11.189 0.354 0.241 1.972 1.982 1.975 1.976 1.970 0.006 0.004 0.008 0.007 0.006 0.203 0.236 0.252 15 11.236 0.395 0.244 1.972 1.976 1.975 1.984 1.964 0.008 0.007 0.008 0.004 0.005 0.255 0.235 0.202 16 11.191 0.356 0.240 1.972 1.982 1.975 1.976 1.969 0.006 0.003 0.008 0.007 0.006 0.203 0.235 0.252 17 11.156 0.372 0.222 1.975 1.977 1.974 1.985 1.966 0.009 0.008 0.007 0.003 0.007 0.233 0.222 0.196 18 11.244 0.392 0.272 1.975 1.978 1.974 1.972 1.956 0.006 0.004 0.009 0.010 0.004 0.186 0.241 0.264 19 11.199 0.364 0.222 1.972 1.980 1.975 1.981 1.973 0.006 0.005 0.007 0.005 0.007 0.232 0.232 0.238 20 11.220 0.249 0.339 1.978 1.976 1.974 1.974 1.980 0.005 0.007 0.006 0.006 0.006 0.244 0.238 0.238 21 11.198 0.363 0.222 1.972 1.980 1.975 1.981 1.973 0.006 0.005 0.007 0.005 0.007 0.232 0.233 0.238 22 11.227 0.256 0.340 1.978 1.976 1.973 1.974 1.980 0.005 0.008 0.007 0.006 0.006 0.245 0.239 0.236 23 11.186 0.360 0.224 1.972 1.981 1.974 1.983 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.228 0.231 24 11.234 0.407 0.224 1.976 1.985 1.975 1.977 1.971 0.008 0.005 0.008 0.005 0.008 0.229 0.221 0.237 37 11.227 0.430 0.193 1.978 1.979 1.972 1.976 1.978 0.004 0.006 0.008 0.007 0.005 0.220 0.233 0.237 38 11.217 0.393 0.209 1.978 1.979 1.977 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.240 0.229 0.231 39 11.197 0.313 0.268 1.979 1.979 1.970 1.977 1.975 0.004 0.004 0.006 0.006 0.005 0.229 0.242 0.239 40 11.208 0.399 0.204 1.978 1.979 1.976 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.228 0.227 41 11.196 0.315 0.267 1.979 1.979 1.971 1.976 1.975 0.004 0.004 0.006 0.006 0.006 0.229 0.241 0.239 42 11.210 0.399 0.205 1.978 1.979 1.976 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.236 0.228 0.227 43 11.222 0.431 0.192 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.212 0.225 0.243 44 11.219 0.339 0.258 1.978 1.976 1.970 1.980 1.977 0.005 0.006 0.007 0.006 0.004 0.242 0.243 0.230 45 11.221 0.404 0.205 1.975 1.979 1.977 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.229 0.226 0.242 46 11.184 0.381 0.206 1.974 1.980 1.974 1.982 1.975 0.006 0.005 0.007 0.005 0.006 0.225 0.232 0.226 47 11.221 0.430 0.193 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.212 0.225 0.243 48 11.221 0.341 0.256 1.978 1.976 1.971 1.979 1.977 0.005 0.006 0.007 0.006 0.004 0.242 0.244 0.230 61 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 62 11.176 0.321 0.245 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.237 0.231 63 11.170 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.148 0.313 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.222 0.229 65 11.171 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 66 11.147 0.313 0.243 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.222 0.230 67 11.183 0.338 0.236 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.234 0.235 0.227 68 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 70 11.181 0.344 0.231 1.976 1.980 1.974 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.228 0.233 0.233 71 11.173 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.225 72 11.181 0.343 0.232 1.976 1.980 1.974 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.227 0.234 0.233 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 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 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 12. Mean atomic displacement = 0.0416 * Maximum dynamic memory allocated = 398 MB siesta: ============================== Begin CG move = 40 ============================== outcoor: Atomic coordinates (fractional): 0.47620686 0.45115889 0.37975495 2 1 O 0.48352017 0.91859556 0.38217717 2 2 O 0.98510682 0.16543238 0.37888419 2 3 O 1.01660948 0.66298480 0.38296528 2 4 O 0.64977170 0.16547235 0.37892778 2 5 O 0.62014571 0.66324901 0.38305033 2 6 O 0.81721349 0.43308419 0.38265602 2 7 O 0.81740547 0.90902173 0.38185802 2 8 O 0.15798448 0.44893380 0.38009334 2 9 O 0.15245758 0.91868926 0.38216255 2 10 O 0.31791264 0.17976837 0.37940518 2 11 O 0.31770923 0.63336192 0.41110755 2 12 O 0.66656971 0.32654223 0.37124810 3 13 Zn 0.64789739 0.84552730 0.36916668 3 14 Zn 0.96791813 0.32580019 0.37126585 3 15 Zn 0.98702263 0.84619506 0.36909752 3 16 Zn 0.31726977 0.33930019 0.37009052 3 17 Zn 0.31761980 0.86360656 0.36662905 3 18 Zn 0.47955078 0.08829141 0.36908108 3 19 Zn 0.59745406 0.52700663 0.34894182 3 20 Zn 0.15654476 0.08817419 0.36900576 3 21 Zn 0.03866718 0.52713879 0.34891812 3 22 Zn 0.81733716 0.07757139 0.37022101 3 23 Zn 0.81878974 0.60404233 0.37786776 3 24 Zn 0.64804372 0.35040283 0.32690954 2 25 O 0.65180885 0.83573102 0.32554830 2 26 O 0.98618034 0.34969335 0.32704557 2 27 O 0.98317674 0.83564175 0.32553679 2 28 O 0.31637964 0.33590746 0.32631687 2 29 O 0.31772448 0.82758974 0.32521576 2 30 O 0.48388724 0.08372732 0.32365808 2 31 O 0.49269350 0.58402817 0.31755027 2 32 O 0.15159662 0.08329025 0.32368666 2 33 O 0.14137863 0.58479770 0.31722810 2 34 O 0.81751399 0.08875025 0.32392962 2 35 O 0.81527426 0.58686767 0.32989617 2 36 O 0.81736027 0.42061000 0.30945800 3 37 Zn 0.81754455 0.92322153 0.31074492 3 38 Zn 0.15895102 0.40559293 0.30758372 3 39 Zn 0.15149020 0.91536837 0.31017102 3 40 Zn 0.47412631 0.40481281 0.30762324 3 41 Zn 0.48376377 0.91602232 0.31020995 3 42 Zn 0.65051719 0.16504728 0.30977592 3 43 Zn 0.65987297 0.68027699 0.30703203 3 44 Zn 0.31758865 0.16732067 0.31036359 3 45 Zn 0.31726059 0.66821729 0.30871762 3 46 Zn 0.98492403 0.16491300 0.30991166 3 47 Zn 0.97183297 0.67962762 0.30754438 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 0.16248194 0.58932284 0.39625280 1 133 Al 0.47162314 0.59083569 0.39623051 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 -5.6093 D Electric field for dipole correction = -0.000000 0.000000 0.001550 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118088.9177 -118088.7860 -118088.7860 0.0399 -4.1556 Dipole moment in unit cell = 0.0000 -0.0000 -4.6018 D Electric field for dipole correction = -0.000000 0.000000 0.001272 Ry/Bohr/e siesta: 2 -118089.0366 -118088.7978 -118088.7978 0.0434 -4.2518 Dipole moment in unit cell = 0.0000 -0.0000 -5.0429 D Electric field for dipole correction = -0.000000 0.000000 0.001394 Ry/Bohr/e siesta: 3 -118088.8960 -118088.8239 -118088.8240 0.0186 -4.2058 Dipole moment in unit cell = 0.0000 -0.0000 -5.3232 D Electric field for dipole correction = -0.000000 0.000000 0.001471 Ry/Bohr/e siesta: 4 -118088.8810 -118088.8312 -118088.8312 0.0107 -4.1802 Dipole moment in unit cell = 0.0000 -0.0000 -5.7117 D Electric field for dipole correction = -0.000000 0.000000 0.001579 Ry/Bohr/e siesta: 5 -118088.8726 -118088.8360 -118088.8360 0.0073 -4.1465 Dipole moment in unit cell = 0.0000 -0.0000 -5.4856 D Electric field for dipole correction = -0.000000 0.000000 0.001516 Ry/Bohr/e siesta: 6 -118088.8684 -118088.8467 -118088.8467 0.0028 -4.1810 Dipole moment in unit cell = 0.0000 -0.0000 -5.4408 D Electric field for dipole correction = -0.000000 0.000000 0.001504 Ry/Bohr/e siesta: 7 -118088.8683 -118088.8496 -118088.8496 0.0030 -4.1892 Dipole moment in unit cell = 0.0000 -0.0000 -5.4906 D Electric field for dipole correction = -0.000000 0.000000 0.001518 Ry/Bohr/e siesta: 8 -118088.8672 -118088.8556 -118088.8556 0.0019 -4.1762 Dipole moment in unit cell = 0.0000 -0.0000 -5.5030 D Electric field for dipole correction = -0.000000 0.000000 0.001521 Ry/Bohr/e siesta: 9 -118088.8671 -118088.8561 -118088.8561 0.0018 -4.1737 Dipole moment in unit cell = 0.0000 -0.0000 -5.4735 D Electric field for dipole correction = -0.000000 0.000000 0.001513 Ry/Bohr/e siesta: 10 -118088.8673 -118088.8614 -118088.8614 0.0006 -4.1743 Dipole moment in unit cell = 0.0000 -0.0000 -5.4742 D Electric field for dipole correction = -0.000000 0.000000 0.001513 Ry/Bohr/e siesta: 11 -118088.8672 -118088.8621 -118088.8621 0.0005 -4.1744 Dipole moment in unit cell = 0.0000 -0.0000 -5.4742 D Electric field for dipole correction = -0.000000 0.000000 0.001513 Ry/Bohr/e siesta: 12 -118088.8672 -118088.8644 -118088.8644 0.0002 -4.1751 Dipole moment in unit cell = 0.0000 -0.0000 -5.4776 D Electric field for dipole correction = -0.000000 0.000000 0.001514 Ry/Bohr/e siesta: E_KS(eV) = -118088.8659 siesta: Atomic forces (eV/Ang): 1 0.491331 -0.074889 0.036174 2 -0.105049 0.121032 -0.213061 3 -0.091506 -0.229625 0.022176 4 -0.199458 -0.255504 -0.049924 5 0.214929 -0.032151 0.027222 6 0.047623 -0.342246 0.025117 7 0.051510 0.036509 -0.223323 8 0.029206 -0.072377 -0.067880 9 -0.593616 0.118242 -0.024337 10 -0.079540 0.097717 -0.205214 11 -0.003244 -0.620947 0.133311 12 -0.268893 0.183995 -0.289992 13 -0.062783 0.036809 0.345913 14 -0.087940 0.123359 -0.016911 15 -0.058743 0.187071 0.351092 16 0.164992 0.138661 0.028070 17 0.092457 0.357143 -0.446053 18 0.080185 0.174454 -0.019583 19 0.062354 -0.299710 0.255133 20 0.372036 -0.038272 -0.034499 21 -0.119625 -0.219875 0.262198 22 -0.339259 -0.129757 -0.026471 23 0.039753 0.083423 -0.046340 24 -0.211903 0.425358 0.309366 25 0.078330 -0.050821 0.083368 26 0.063759 -0.057269 -0.093283 27 -0.061640 0.048303 0.071861 28 -0.054864 -0.030410 -0.041430 29 0.017731 -0.160158 0.049259 30 -0.001043 0.298382 -0.002335 31 0.048226 0.111309 0.077327 32 -0.049650 -0.115763 0.056683 33 -0.057803 0.083586 0.070980 34 -0.031858 -0.176041 0.213443 35 0.004184 0.230181 0.167373 36 0.095688 -0.036236 0.104958 37 0.007648 -0.004457 -0.062471 38 0.003765 -0.371063 -0.033067 39 -0.005615 0.016894 -0.160697 40 -0.022517 -0.019022 -0.151048 41 0.193537 0.095433 -0.166419 42 0.036652 0.016815 -0.129494 43 -0.111808 0.119629 -0.060988 44 0.048242 0.255439 0.060523 45 -0.000042 -0.015721 -0.116125 46 0.086336 0.067457 -0.037208 47 0.110241 0.088748 -0.051095 48 0.203141 0.337612 -0.289777 49 0.000384 0.163197 0.874818 50 -0.006731 -0.097569 0.720350 51 -0.001260 -0.159212 -0.178269 52 -0.023645 -0.114032 0.611562 53 -0.001762 -0.158587 -0.152749 54 0.029770 -0.124761 0.614751 55 0.015957 0.260213 0.898045 56 0.317016 0.017730 0.260578 57 -0.020836 0.257323 0.851730 58 -0.360693 0.012212 0.327588 59 -0.000072 0.231424 0.812090 60 0.007335 -0.020969 0.446404 61 -0.011188 -0.002886 0.044154 62 0.014623 0.058836 -0.344254 63 -0.069250 0.021461 0.088551 64 -0.141649 0.093181 0.083423 65 0.088656 0.014435 0.096610 66 0.129008 0.111648 0.110131 67 -0.002536 -0.292445 -0.427970 68 -0.004235 0.030679 -0.136161 69 0.053390 -0.232002 -0.287493 70 0.013926 0.210579 -0.214345 71 -0.052939 -0.226296 -0.286283 72 -0.005757 0.247020 -0.239295 73 0.000917 0.020749 -0.000424 74 -0.005230 -0.020886 0.111071 75 0.018184 0.012510 -0.016029 76 0.040410 -0.014499 0.102208 77 -0.014576 0.012585 -0.020633 78 -0.031596 -0.018078 0.088790 79 -0.000074 0.055695 0.063166 80 0.001500 -0.022640 0.016788 81 -0.020065 0.050729 0.117284 82 -0.005594 -0.038443 0.053172 83 0.022003 0.051216 0.123021 84 0.005986 -0.044134 0.066321 85 0.011205 -0.010123 0.067483 86 0.010738 0.080418 0.023087 87 -0.002343 0.009517 0.097097 88 -0.005354 0.088099 0.064410 89 -0.010988 -0.011732 0.074309 90 -0.008301 0.078603 0.022486 91 0.018012 -0.029314 -0.157048 92 0.012535 -0.007902 -0.117989 93 0.000742 -0.030195 -0.180387 94 0.003010 -0.011768 -0.123752 95 -0.019709 -0.033430 -0.165393 96 -0.016097 -0.002052 -0.115716 97 0.000388 0.031831 0.158231 98 0.001426 0.008016 0.176770 99 -0.002887 0.035494 0.166363 100 -0.002734 0.011347 0.180255 101 0.003088 0.034305 0.166327 102 0.002921 0.011049 0.181536 103 0.001971 -0.015431 0.042902 104 0.001750 -0.023149 0.021570 105 0.002143 -0.015053 0.036478 106 0.002455 -0.023515 0.012953 107 -0.003776 -0.014209 0.037187 108 -0.003042 -0.022660 0.015988 109 -0.003298 -0.172846 -0.167076 110 -0.001658 -0.163837 -0.181714 111 0.003126 -0.172047 -0.167349 112 0.001315 -0.163291 -0.180930 113 -0.000906 -0.169655 -0.170203 114 -0.000594 -0.162577 -0.182977 115 0.001764 0.057996 -0.210146 116 0.001494 0.080010 -0.204205 117 -0.002365 0.057598 -0.209008 118 -0.003165 0.078370 -0.205587 119 0.000288 0.054058 -0.206606 120 -0.000204 0.079950 -0.201047 121 0.000686 0.070567 -0.343130 122 0.000315 0.062150 -0.338287 123 -0.000008 0.071221 -0.336840 124 0.000206 0.063451 -0.334524 125 -0.000796 0.069939 -0.351065 126 -0.000280 0.060871 -0.349661 127 0.000071 -0.029372 -0.204696 128 0.000008 -0.030824 -0.206827 129 0.000036 -0.030161 -0.209582 130 -0.000052 -0.031047 -0.209023 131 -0.000095 -0.028262 -0.196398 132 -0.000024 -0.029216 -0.195222 133 0.205331 -0.029232 0.002319 134 0.290965 -0.042499 -0.229180 ---------------------------------------- Tot 0.494147 0.536687 -0.132597 ---------------------------------------- Max 0.898045 Res 0.179119 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.620947 constrained Stress-tensor-Voigt (kbar): -17.42 -16.11 -6.85 0.12 0.59 0.00 (Free)E + p*V (eV/cell) -118044.3428 Target enthalpy (eV/cell) -118088.8659 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 1.928 0.499 0.033 0.210 0.209 0.164 0.093 0.080 0.128 0.128 0.078 0.092 0.101 0.113 134 1.927 0.498 0.033 0.211 0.209 0.163 0.093 0.079 0.128 0.128 0.077 0.092 0.102 0.113 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.771 1.820 -0.024 1.750 1.742 1.734 -0.103 -0.086 -0.090 0.005 0.007 0.004 0.004 0.008 2 6.772 1.866 -0.036 1.678 1.864 1.658 -0.086 -0.136 -0.067 0.007 0.006 0.005 0.007 0.006 3 6.792 1.841 -0.031 1.620 1.927 1.704 -0.065 -0.146 -0.087 0.006 0.006 0.003 0.006 0.007 4 6.750 1.814 -0.019 1.761 1.745 1.685 -0.093 -0.086 -0.083 0.008 0.006 0.003 0.005 0.005 5 6.793 1.841 -0.031 1.620 1.927 1.704 -0.066 -0.146 -0.086 0.006 0.006 0.003 0.006 0.007 6 6.745 1.812 -0.017 1.759 1.746 1.678 -0.092 -0.086 -0.082 0.008 0.006 0.003 0.005 0.005 7 6.761 1.850 -0.030 1.636 1.907 1.674 -0.073 -0.145 -0.087 0.006 0.007 0.003 0.006 0.007 8 6.784 1.858 -0.035 1.673 1.889 1.666 -0.086 -0.140 -0.070 0.007 0.006 0.005 0.007 0.006 9 6.769 1.821 -0.024 1.748 1.739 1.735 -0.102 -0.085 -0.089 0.005 0.007 0.004 0.004 0.009 10 6.772 1.867 -0.036 1.679 1.864 1.657 -0.086 -0.136 -0.067 0.007 0.006 0.005 0.007 0.006 11 6.797 1.845 -0.033 1.626 1.915 1.715 -0.067 -0.145 -0.088 0.006 0.006 0.004 0.006 0.007 12 6.736 1.744 0.018 1.764 1.743 1.649 -0.058 -0.081 -0.064 0.003 0.004 0.005 0.005 0.003 25 6.780 1.881 -0.049 1.752 1.724 1.746 -0.109 -0.103 -0.097 0.007 0.007 0.007 0.006 0.006 26 6.793 1.861 -0.041 1.738 1.743 1.759 -0.094 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 27 6.779 1.881 -0.049 1.748 1.725 1.748 -0.108 -0.103 -0.097 0.007 0.007 0.007 0.006 0.006 28 6.794 1.861 -0.042 1.737 1.745 1.760 -0.094 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.803 1.864 -0.045 1.778 1.741 1.731 -0.104 -0.106 -0.091 0.006 0.008 0.007 0.007 0.006 30 6.802 1.863 -0.045 1.747 1.733 1.776 -0.099 -0.102 -0.105 0.006 0.007 0.006 0.008 0.006 31 6.794 1.860 -0.041 1.728 1.776 1.739 -0.096 -0.110 -0.095 0.006 0.007 0.005 0.007 0.006 32 6.813 1.867 -0.049 1.771 1.789 1.719 -0.110 -0.104 -0.103 0.007 0.006 0.006 0.006 0.008 33 6.794 1.860 -0.041 1.729 1.776 1.739 -0.096 -0.109 -0.095 0.006 0.007 0.005 0.007 0.006 34 6.810 1.868 -0.049 1.771 1.785 1.717 -0.110 -0.103 -0.102 0.007 0.006 0.006 0.006 0.008 35 6.799 1.863 -0.043 1.727 1.784 1.733 -0.094 -0.111 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.757 1.900 -0.053 1.776 1.700 1.706 -0.101 -0.101 -0.104 0.007 0.006 0.007 0.006 0.007 49 6.816 1.855 -0.042 1.770 1.733 1.774 -0.104 -0.100 -0.105 0.007 0.007 0.006 0.008 0.007 50 6.813 1.855 -0.041 1.762 1.755 1.759 -0.103 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.835 1.856 -0.045 1.785 1.750 1.772 -0.109 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.766 1.753 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.834 1.856 -0.045 1.784 1.750 1.772 -0.109 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.766 1.754 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 55 6.809 1.856 -0.041 1.753 1.750 1.765 -0.100 -0.106 -0.102 0.006 0.007 0.006 0.007 0.007 56 6.827 1.858 -0.045 1.775 1.748 1.773 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.808 1.856 -0.041 1.753 1.749 1.766 -0.100 -0.106 -0.102 0.006 0.007 0.006 0.007 0.007 58 6.823 1.858 -0.044 1.772 1.748 1.770 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.807 1.855 -0.040 1.747 1.760 1.759 -0.099 -0.108 -0.101 0.006 0.007 0.006 0.007 0.007 60 6.825 1.854 -0.041 1.764 1.766 1.766 -0.105 -0.109 -0.104 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.764 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.773 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 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 -0.041 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.745 1.770 -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 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.235 0.395 0.246 1.972 1.976 1.975 1.985 1.964 0.008 0.007 0.008 0.004 0.005 0.255 0.234 0.203 14 11.192 0.357 0.239 1.973 1.982 1.975 1.976 1.970 0.006 0.003 0.008 0.007 0.006 0.203 0.235 0.252 15 11.233 0.391 0.247 1.972 1.976 1.975 1.985 1.963 0.008 0.007 0.008 0.003 0.005 0.254 0.234 0.203 16 11.194 0.361 0.238 1.973 1.982 1.975 1.976 1.970 0.006 0.003 0.008 0.007 0.006 0.201 0.235 0.252 17 11.146 0.353 0.230 1.976 1.976 1.974 1.985 1.965 0.009 0.008 0.007 0.003 0.007 0.233 0.224 0.198 18 11.248 0.394 0.273 1.976 1.978 1.975 1.971 1.957 0.005 0.003 0.009 0.010 0.004 0.186 0.241 0.264 19 11.196 0.359 0.225 1.972 1.980 1.975 1.981 1.973 0.006 0.004 0.007 0.005 0.007 0.233 0.232 0.238 20 11.204 0.220 0.345 1.978 1.977 1.977 1.974 1.980 0.005 0.007 0.006 0.006 0.006 0.246 0.238 0.240 21 11.197 0.360 0.224 1.972 1.980 1.975 1.981 1.974 0.006 0.004 0.007 0.005 0.007 0.233 0.232 0.238 22 11.214 0.226 0.347 1.978 1.976 1.977 1.974 1.980 0.005 0.007 0.006 0.006 0.006 0.247 0.239 0.240 23 11.186 0.363 0.223 1.973 1.981 1.974 1.983 1.971 0.007 0.004 0.007 0.004 0.007 0.232 0.226 0.231 24 11.222 0.400 0.225 1.975 1.986 1.974 1.977 1.971 0.008 0.004 0.007 0.005 0.009 0.230 0.215 0.236 37 11.231 0.434 0.193 1.979 1.979 1.973 1.977 1.978 0.004 0.005 0.008 0.006 0.005 0.219 0.233 0.237 38 11.214 0.393 0.209 1.978 1.979 1.976 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.239 0.229 0.230 39 11.198 0.316 0.267 1.979 1.979 1.971 1.977 1.976 0.004 0.004 0.006 0.006 0.005 0.230 0.241 0.238 40 11.208 0.396 0.206 1.978 1.979 1.976 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.234 0.228 0.228 41 11.198 0.319 0.264 1.979 1.979 1.971 1.976 1.976 0.004 0.004 0.006 0.006 0.005 0.230 0.240 0.238 42 11.209 0.396 0.206 1.978 1.979 1.976 1.979 1.976 0.006 0.005 0.007 0.005 0.005 0.235 0.228 0.228 43 11.224 0.434 0.192 1.975 1.981 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.210 0.225 0.243 44 11.222 0.351 0.250 1.978 1.976 1.971 1.980 1.976 0.005 0.006 0.007 0.005 0.004 0.242 0.242 0.227 45 11.222 0.406 0.204 1.975 1.980 1.977 1.979 1.978 0.005 0.004 0.007 0.005 0.006 0.228 0.226 0.242 46 11.181 0.376 0.208 1.974 1.980 1.974 1.982 1.974 0.007 0.005 0.007 0.005 0.006 0.225 0.233 0.225 47 11.222 0.432 0.193 1.975 1.980 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.210 0.226 0.243 48 11.225 0.353 0.249 1.978 1.976 1.972 1.980 1.976 0.005 0.005 0.007 0.005 0.004 0.242 0.244 0.227 61 11.173 0.336 0.233 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 62 11.177 0.325 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.236 0.232 63 11.171 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.151 0.316 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.223 0.231 65 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.151 0.317 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.223 0.231 67 11.182 0.337 0.237 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.234 0.235 0.227 68 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.230 0.231 69 11.174 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 70 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 71 11.174 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 72 11.180 0.344 0.231 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.228 0.233 0.232 85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 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 89 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 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 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 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 = 399 MB siesta: ============================== Begin CG move = 41 ============================== outcoor: Atomic coordinates (fractional): 0.47754342 0.45008921 0.37983049 2 1 O 0.48356437 0.91942234 0.38233081 2 2 O 0.98553556 0.16518015 0.37921716 2 3 O 1.01480465 0.66115622 0.38277892 2 4 O 0.64876821 0.16456235 0.37923784 2 5 O 0.62327052 0.66124840 0.38271504 2 6 O 0.81730405 0.43356261 0.38199114 2 7 O 0.81765297 0.90833792 0.38200589 2 8 O 0.15814468 0.44697101 0.38035656 2 9 O 0.15320668 0.91963561 0.38230521 2 10 O 0.31827141 0.18264019 0.37922349 2 11 O 0.32024299 0.63106906 0.41030753 2 12 O 0.66553625 0.32656439 0.37198963 3 13 Zn 0.64793428 0.84618607 0.36898154 3 14 Zn 0.96846411 0.32401458 0.37193867 3 15 Zn 0.98657972 0.84685631 0.36893378 3 16 Zn 0.31614930 0.33853546 0.36932034 3 17 Zn 0.31720681 0.86720581 0.36592553 3 18 Zn 0.47782499 0.09024908 0.36957558 3 19 Zn 0.60472907 0.52225000 0.34863011 3 20 Zn 0.15871562 0.08985179 0.36945537 3 21 Zn 0.02841109 0.52271286 0.34857381 3 22 Zn 0.81717936 0.07684226 0.37059472 3 23 Zn 0.81940855 0.60734547 0.37904565 3 24 Zn 0.64636258 0.35271551 0.32755233 2 25 O 0.65274311 0.83708898 0.32542247 2 26 O 0.98735400 0.35192137 0.32769584 2 27 O 0.98203848 0.83700348 0.32538522 2 28 O 0.31550232 0.33612349 0.32611449 2 29 O 0.31773165 0.82737199 0.32462704 2 30 O 0.48383123 0.08390224 0.32395914 2 31 O 0.49208563 0.58475084 0.31889026 2 32 O 0.15162526 0.08331107 0.32397641 2 33 O 0.14229993 0.58565312 0.31872091 2 34 O 0.81757541 0.09154667 0.32409695 2 35 O 0.81480885 0.58683084 0.33039990 2 36 O 0.81689718 0.42051634 0.30979441 3 37 Zn 0.81741974 0.92759156 0.31051851 3 38 Zn 0.16056401 0.40693040 0.30764557 3 39 Zn 0.15116393 0.91596275 0.31012375 3 40 Zn 0.47284698 0.40583524 0.30763860 3 41 Zn 0.48416393 0.91688880 0.31018100 3 42 Zn 0.65019856 0.16526022 0.30994279 3 43 Zn 0.65970194 0.67986934 0.30791979 3 44 Zn 0.31747076 0.16547196 0.31006329 3 45 Zn 0.31758913 0.66697000 0.30932080 3 46 Zn 0.98533207 0.16500928 0.31005517 3 47 Zn 0.97402860 0.67963289 0.30844593 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 0.15971413 0.58802786 0.39568914 1 133 Al 0.47187674 0.58950521 0.39601410 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 -5.2767 D Electric field for dipole correction = -0.000000 0.000000 0.001458 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118088.8620 -118088.7992 -118088.7992 0.0404 -4.1970 Dipole moment in unit cell = 0.0000 -0.0000 -6.2149 D Electric field for dipole correction = -0.000000 0.000000 0.001718 Ry/Bohr/e siesta: 2 -118088.9504 -118088.7190 -118088.7190 0.0324 -4.0524 Dipole moment in unit cell = 0.0000 -0.0000 -5.8522 D Electric field for dipole correction = -0.000000 0.000000 0.001618 Ry/Bohr/e siesta: 3 -118088.8298 -118088.7804 -118088.7804 0.0202 -4.1093 Dipole moment in unit cell = 0.0000 -0.0000 -5.6001 D Electric field for dipole correction = -0.000000 0.000000 0.001548 Ry/Bohr/e siesta: 4 -118088.8116 -118088.7789 -118088.7789 0.0088 -4.1602 Dipole moment in unit cell = 0.0000 -0.0000 -5.4153 D Electric field for dipole correction = -0.000000 0.000000 0.001497 Ry/Bohr/e siesta: 5 -118088.8108 -118088.7788 -118088.7788 0.0064 -4.1961 Dipole moment in unit cell = 0.0000 -0.0000 -5.6037 D Electric field for dipole correction = -0.000000 0.000000 0.001549 Ry/Bohr/e siesta: 6 -118088.8030 -118088.7845 -118088.7845 0.0031 -4.1714 Dipole moment in unit cell = 0.0000 -0.0000 -5.6108 D Electric field for dipole correction = -0.000000 0.000000 0.001551 Ry/Bohr/e siesta: 7 -118088.8029 -118088.7852 -118088.7852 0.0030 -4.1706 Dipole moment in unit cell = 0.0000 -0.0000 -5.5421 D Electric field for dipole correction = -0.000000 0.000000 0.001532 Ry/Bohr/e siesta: 8 -118088.8031 -118088.7923 -118088.7923 0.0015 -4.1730 Dipole moment in unit cell = 0.0000 -0.0000 -5.5397 D Electric field for dipole correction = -0.000000 0.000000 0.001531 Ry/Bohr/e siesta: 9 -118088.8031 -118088.7934 -118088.7934 0.0013 -4.1728 Dipole moment in unit cell = 0.0000 -0.0000 -5.5549 D Electric field for dipole correction = -0.000000 0.000000 0.001535 Ry/Bohr/e siesta: 10 -118088.8029 -118088.7973 -118088.7973 0.0006 -4.1696 Dipole moment in unit cell = 0.0000 -0.0000 -5.5479 D Electric field for dipole correction = -0.000000 0.000000 0.001533 Ry/Bohr/e siesta: 11 -118088.8029 -118088.8000 -118088.8000 0.0002 -4.1713 Dipole moment in unit cell = 0.0000 -0.0000 -5.5485 D Electric field for dipole correction = -0.000000 0.000000 0.001534 Ry/Bohr/e siesta: E_KS(eV) = -118088.8001 siesta: Atomic forces (eV/Ang): 1 0.542247 -0.325320 -0.133270 2 -0.168308 0.093451 -0.354274 3 -0.123060 -0.647987 0.091106 4 -0.189369 0.102019 -0.042688 5 0.460134 0.082133 0.046417 6 -0.343526 -0.181693 0.179897 7 0.162331 0.192609 -0.148512 8 -0.034247 -0.058338 -0.027584 9 -0.834113 0.094380 -0.212094 10 -0.297365 0.048506 -0.290054 11 -0.059933 -1.214989 0.400218 12 -1.544607 0.390889 -0.216741 13 -0.247594 -0.157579 0.324986 14 -0.212396 0.015451 0.014740 15 -0.021567 0.364350 0.258418 16 0.433521 0.104512 0.020879 17 0.270041 1.320111 -0.246327 18 0.306614 -0.259965 -0.057239 19 0.074385 -0.711276 0.128121 20 0.161546 0.308903 0.420990 21 -0.227007 -0.524432 0.217747 22 -0.145030 -0.041538 0.311038 23 0.047872 0.242486 0.053204 24 -0.415076 -0.227836 0.251408 25 0.147547 -0.118450 -0.045932 26 0.092637 0.021356 -0.088317 27 -0.156329 0.015657 -0.088982 28 -0.063473 0.079655 0.011439 29 0.173486 -0.399570 0.007744 30 -0.003727 0.521680 0.127851 31 0.055414 0.175470 0.014336 32 0.012593 -0.123985 -0.171811 33 -0.076221 0.127624 0.031266 34 -0.105171 -0.254016 0.049232 35 0.003318 0.225287 0.250739 36 0.188837 -0.048004 -0.060679 37 0.071429 -0.085100 -0.307094 38 0.001098 -0.353840 -0.056130 39 -0.267249 0.279842 -0.237269 40 0.000890 -0.029434 -0.204892 41 0.338190 0.209607 -0.151128 42 0.005113 0.040765 -0.168929 43 -0.212440 0.183326 -0.102521 44 -0.040763 0.346908 -0.505368 45 0.022043 -0.077163 -0.190710 46 0.063976 -0.094968 -0.298888 47 0.189427 0.157440 -0.088150 48 0.036642 0.351094 -0.559827 49 -0.003668 0.119123 1.028844 50 -0.004238 -0.014133 0.705113 51 -0.005636 -0.147902 -0.088203 52 -0.031491 -0.060384 0.600071 53 -0.003614 -0.157788 -0.082368 54 0.033874 -0.067566 0.600969 55 0.008484 0.263902 0.970199 56 0.300170 0.010720 0.564909 57 -0.010907 0.257873 0.924027 58 -0.333680 0.003022 0.615786 59 -0.001748 0.220124 0.810447 60 0.002160 -0.068864 0.587853 61 -0.012634 -0.006762 0.007232 62 0.012999 0.120661 -0.280171 63 -0.053008 -0.009928 0.060427 64 -0.123249 0.164227 0.090687 65 0.073642 -0.013840 0.064839 66 0.117789 0.175451 0.104041 67 -0.004627 -0.275789 -0.442462 68 0.000058 -0.012216 -0.098861 69 0.038973 -0.212899 -0.284909 70 0.016371 0.147624 -0.180572 71 -0.035657 -0.210923 -0.290519 72 -0.014139 0.177952 -0.196522 73 0.001316 0.028318 0.008748 74 -0.004186 -0.031279 0.090518 75 0.016045 0.021930 -0.006252 76 0.038292 -0.026990 0.083825 77 -0.012819 0.021331 -0.009463 78 -0.029756 -0.029986 0.069533 79 -0.000102 0.045924 0.082162 80 0.000866 -0.013454 0.011161 81 -0.016868 0.043029 0.127749 82 -0.007358 -0.027489 0.047799 83 0.018604 0.043935 0.133164 84 0.008145 -0.032943 0.058966 85 0.010084 -0.009632 0.061072 86 0.010033 0.075626 0.035564 87 -0.001858 0.007557 0.086801 88 -0.005486 0.083889 0.074868 89 -0.010359 -0.011396 0.068324 90 -0.007541 0.074546 0.036093 91 0.015537 -0.014915 -0.159773 92 0.012475 -0.017406 -0.117866 93 0.000644 -0.016573 -0.180526 94 0.002394 -0.020777 -0.124454 95 -0.017125 -0.019276 -0.168368 96 -0.015410 -0.011339 -0.114800 97 0.000285 0.032413 0.162413 98 0.001422 0.008615 0.172750 99 -0.002620 0.035637 0.169840 100 -0.002524 0.012045 0.176055 101 0.002945 0.034480 0.169611 102 0.002709 0.011572 0.177236 103 0.002006 -0.018908 0.042972 104 0.001860 -0.020287 0.021230 105 0.001692 -0.018601 0.037176 106 0.002249 -0.020562 0.012926 107 -0.003323 -0.017774 0.037866 108 -0.002968 -0.019684 0.016191 109 -0.002932 -0.174711 -0.168865 110 -0.001533 -0.161681 -0.179486 111 0.002828 -0.173842 -0.169245 112 0.001226 -0.161145 -0.178661 113 -0.000981 -0.171531 -0.171908 114 -0.000619 -0.160626 -0.180627 115 0.001533 0.059768 -0.210852 116 0.001272 0.077896 -0.203684 117 -0.002141 0.059318 -0.209662 118 -0.003020 0.076278 -0.204963 119 0.000303 0.055937 -0.207835 120 -0.000130 0.077797 -0.200571 121 0.000616 0.070094 -0.342340 122 0.000269 0.062739 -0.338778 123 0.000007 0.070734 -0.336165 124 0.000211 0.064022 -0.335035 125 -0.000739 0.069451 -0.350283 126 -0.000255 0.061456 -0.350137 127 0.000061 -0.029561 -0.204850 128 0.000010 -0.030696 -0.207164 129 0.000040 -0.030352 -0.209742 130 -0.000055 -0.030931 -0.209358 131 -0.000087 -0.028450 -0.196554 132 -0.000022 -0.029083 -0.195556 133 1.165179 -0.027584 0.254471 134 1.079681 -0.112167 -0.744301 ---------------------------------------- Tot 0.289002 0.226417 -0.713817 ---------------------------------------- Max 1.544607 Res 0.255009 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.544607 constrained Stress-tensor-Voigt (kbar): -17.52 -16.97 -6.46 0.58 0.71 0.17 (Free)E + p*V (eV/cell) -118043.6353 Target enthalpy (eV/cell) -118088.8001 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 1.926 0.499 0.033 0.209 0.212 0.161 0.092 0.077 0.132 0.129 0.080 0.086 0.101 0.114 134 1.911 0.483 0.034 0.212 0.211 0.163 0.091 0.076 0.124 0.131 0.078 0.091 0.103 0.112 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.773 1.818 -0.022 1.756 1.747 1.729 -0.104 -0.088 -0.089 0.005 0.007 0.004 0.004 0.008 2 6.767 1.869 -0.036 1.681 1.855 1.656 -0.086 -0.135 -0.067 0.007 0.006 0.005 0.007 0.005 3 6.795 1.840 -0.030 1.622 1.926 1.705 -0.063 -0.146 -0.088 0.006 0.006 0.003 0.006 0.007 4 6.766 1.816 -0.021 1.770 1.755 1.689 -0.096 -0.088 -0.085 0.008 0.006 0.003 0.005 0.005 5 6.793 1.841 -0.030 1.623 1.927 1.702 -0.067 -0.146 -0.085 0.006 0.006 0.003 0.006 0.007 6 6.745 1.810 -0.017 1.766 1.755 1.666 -0.094 -0.088 -0.078 0.007 0.005 0.003 0.005 0.004 7 6.766 1.852 -0.032 1.642 1.912 1.671 -0.076 -0.146 -0.087 0.006 0.007 0.003 0.006 0.007 8 6.787 1.859 -0.036 1.675 1.888 1.668 -0.087 -0.140 -0.070 0.007 0.006 0.005 0.007 0.006 9 6.768 1.816 -0.021 1.749 1.745 1.728 -0.101 -0.087 -0.087 0.005 0.007 0.003 0.004 0.008 10 6.768 1.869 -0.037 1.681 1.855 1.657 -0.086 -0.135 -0.067 0.007 0.006 0.005 0.007 0.005 11 6.811 1.842 -0.034 1.635 1.918 1.719 -0.067 -0.145 -0.089 0.006 0.007 0.004 0.006 0.008 12 6.739 1.740 0.019 1.770 1.746 1.649 -0.059 -0.081 -0.066 0.003 0.004 0.005 0.005 0.003 25 6.786 1.885 -0.052 1.753 1.729 1.751 -0.110 -0.105 -0.099 0.008 0.007 0.007 0.006 0.006 26 6.794 1.860 -0.041 1.734 1.746 1.762 -0.093 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 27 6.783 1.885 -0.051 1.747 1.728 1.754 -0.109 -0.105 -0.099 0.007 0.007 0.007 0.006 0.006 28 6.795 1.860 -0.042 1.732 1.748 1.765 -0.093 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.809 1.864 -0.045 1.781 1.743 1.734 -0.106 -0.106 -0.091 0.006 0.008 0.007 0.008 0.006 30 6.805 1.863 -0.045 1.747 1.740 1.775 -0.099 -0.103 -0.105 0.007 0.007 0.005 0.008 0.006 31 6.792 1.861 -0.041 1.728 1.774 1.736 -0.095 -0.109 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.815 1.865 -0.048 1.770 1.805 1.710 -0.110 -0.108 -0.101 0.007 0.006 0.006 0.006 0.008 33 6.793 1.860 -0.041 1.729 1.774 1.737 -0.096 -0.109 -0.094 0.006 0.007 0.005 0.007 0.006 34 6.812 1.866 -0.048 1.770 1.802 1.706 -0.110 -0.108 -0.100 0.007 0.006 0.006 0.006 0.008 35 6.802 1.864 -0.044 1.728 1.786 1.731 -0.094 -0.112 -0.092 0.007 0.007 0.006 0.008 0.006 36 6.768 1.903 -0.056 1.779 1.717 1.706 -0.104 -0.105 -0.107 0.007 0.006 0.008 0.006 0.008 49 6.813 1.856 -0.042 1.771 1.730 1.772 -0.104 -0.099 -0.104 0.007 0.007 0.006 0.007 0.007 50 6.814 1.855 -0.041 1.763 1.754 1.761 -0.104 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.834 1.856 -0.045 1.785 1.748 1.772 -0.109 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.766 1.753 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.834 1.856 -0.045 1.785 1.748 1.772 -0.109 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.766 1.754 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 55 6.807 1.856 -0.041 1.753 1.748 1.765 -0.100 -0.106 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.820 1.857 -0.044 1.769 1.748 1.768 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.807 1.856 -0.041 1.754 1.747 1.765 -0.100 -0.106 -0.102 0.006 0.007 0.006 0.007 0.007 58 6.816 1.857 -0.043 1.767 1.747 1.766 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.808 1.855 -0.041 1.750 1.758 1.760 -0.100 -0.108 -0.101 0.006 0.007 0.006 0.007 0.007 60 6.820 1.854 -0.041 1.760 1.765 1.762 -0.103 -0.109 -0.103 0.007 0.007 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.749 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 1.769 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 1.769 1.745 1.770 -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 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.234 0.396 0.244 1.972 1.976 1.975 1.986 1.964 0.008 0.007 0.007 0.003 0.005 0.255 0.231 0.204 14 11.194 0.362 0.237 1.973 1.982 1.975 1.976 1.971 0.006 0.003 0.008 0.007 0.006 0.202 0.234 0.251 15 11.230 0.389 0.250 1.972 1.976 1.975 1.986 1.962 0.008 0.007 0.007 0.003 0.005 0.254 0.232 0.204 16 11.197 0.365 0.237 1.973 1.982 1.976 1.976 1.970 0.006 0.003 0.008 0.007 0.006 0.199 0.235 0.253 17 11.136 0.333 0.239 1.976 1.975 1.974 1.984 1.964 0.008 0.008 0.007 0.003 0.006 0.233 0.226 0.199 18 11.254 0.396 0.274 1.978 1.978 1.976 1.971 1.958 0.005 0.003 0.009 0.010 0.004 0.186 0.241 0.265 19 11.194 0.353 0.229 1.971 1.981 1.974 1.981 1.973 0.006 0.004 0.007 0.005 0.007 0.233 0.232 0.238 20 11.185 0.188 0.355 1.978 1.977 1.979 1.975 1.979 0.005 0.006 0.005 0.006 0.006 0.246 0.238 0.241 21 11.197 0.357 0.227 1.971 1.981 1.974 1.981 1.974 0.006 0.004 0.007 0.005 0.007 0.233 0.231 0.238 22 11.198 0.192 0.357 1.978 1.977 1.980 1.974 1.979 0.005 0.006 0.005 0.006 0.006 0.248 0.239 0.244 23 11.187 0.366 0.221 1.973 1.981 1.974 1.983 1.972 0.007 0.004 0.007 0.004 0.007 0.232 0.224 0.232 24 11.208 0.395 0.226 1.975 1.986 1.973 1.977 1.970 0.008 0.004 0.007 0.005 0.009 0.230 0.209 0.232 37 11.237 0.438 0.194 1.979 1.980 1.974 1.977 1.978 0.004 0.005 0.008 0.006 0.005 0.219 0.234 0.237 38 11.212 0.392 0.209 1.977 1.978 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.237 0.229 0.230 39 11.198 0.320 0.265 1.978 1.979 1.971 1.976 1.976 0.004 0.004 0.006 0.005 0.005 0.230 0.239 0.237 40 11.208 0.393 0.208 1.978 1.980 1.976 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.234 0.229 0.229 41 11.200 0.326 0.262 1.979 1.979 1.971 1.976 1.976 0.004 0.004 0.006 0.006 0.005 0.230 0.238 0.237 42 11.209 0.393 0.208 1.977 1.980 1.976 1.979 1.976 0.006 0.005 0.007 0.005 0.005 0.234 0.229 0.229 43 11.226 0.437 0.193 1.975 1.981 1.976 1.978 1.977 0.005 0.005 0.008 0.007 0.006 0.208 0.226 0.243 44 11.225 0.365 0.241 1.978 1.976 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.242 0.241 0.225 45 11.223 0.408 0.203 1.975 1.980 1.977 1.979 1.978 0.005 0.004 0.007 0.005 0.006 0.228 0.227 0.242 46 11.180 0.370 0.210 1.974 1.980 1.975 1.981 1.974 0.007 0.005 0.007 0.005 0.006 0.226 0.234 0.224 47 11.224 0.434 0.194 1.975 1.981 1.976 1.978 1.977 0.005 0.005 0.008 0.007 0.006 0.208 0.226 0.243 48 11.230 0.365 0.243 1.978 1.976 1.973 1.980 1.975 0.006 0.005 0.007 0.005 0.005 0.243 0.243 0.225 61 11.174 0.337 0.233 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.231 0.231 62 11.179 0.330 0.239 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 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.155 0.320 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.226 0.224 0.232 65 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 66 11.155 0.321 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.226 0.224 0.232 67 11.181 0.336 0.237 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.233 0.235 0.227 68 11.177 0.346 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.230 69 11.175 0.344 0.229 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 70 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.232 0.231 71 11.174 0.344 0.229 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 72 11.178 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.232 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 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 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 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 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 401 MB siesta: ============================== Begin CG move = 42 ============================== outcoor: Atomic coordinates (fractional): 0.47673334 0.45073754 0.37978471 2 1 O 0.48353758 0.91892123 0.38223769 2 2 O 0.98527570 0.16533303 0.37901535 2 3 O 1.01589855 0.66226452 0.38289187 2 4 O 0.64937642 0.16511390 0.37904992 2 5 O 0.62137658 0.66246097 0.38291826 2 6 O 0.81724916 0.43327264 0.38239412 2 7 O 0.81750296 0.90875237 0.38191627 2 8 O 0.15804758 0.44816066 0.38019702 2 9 O 0.15275265 0.91906203 0.38221875 2 10 O 0.31805396 0.18089959 0.37933361 2 11 O 0.31870728 0.63245876 0.41079242 2 12 O 0.66616263 0.32655096 0.37154019 3 13 Zn 0.64791192 0.84578679 0.36909375 3 14 Zn 0.96813319 0.32509683 0.37153087 3 15 Zn 0.98684817 0.84645552 0.36903302 3 16 Zn 0.31682841 0.33899896 0.36978715 3 17 Zn 0.31745712 0.86502431 0.36635193 3 18 Zn 0.47887098 0.08906254 0.36927586 3 19 Zn 0.60031970 0.52513298 0.34881904 3 20 Zn 0.15739987 0.08883500 0.36918286 3 21 Zn 0.03462729 0.52539541 0.34878250 3 22 Zn 0.81727500 0.07728418 0.37036821 3 23 Zn 0.81903349 0.60534344 0.37833173 3 24 Zn 0.64738151 0.35131380 0.32716274 2 25 O 0.65217686 0.83626592 0.32549873 2 26 O 0.98664265 0.35057097 0.32730171 2 27 O 0.98272838 0.83617814 0.32547708 2 28 O 0.31603406 0.33599255 0.32623715 2 29 O 0.31772731 0.82750397 0.32498386 2 30 O 0.48386518 0.08379622 0.32377667 2 31 O 0.49245406 0.58431283 0.31807810 2 32 O 0.15160790 0.08329845 0.32380079 2 33 O 0.14174153 0.58513465 0.31781612 2 34 O 0.81753819 0.08985176 0.32399553 2 35 O 0.81509093 0.58685317 0.33009459 2 36 O 0.81717786 0.42057311 0.30959051 3 37 Zn 0.81749539 0.92494289 0.31065573 3 38 Zn 0.15958638 0.40611976 0.30760808 3 39 Zn 0.15136168 0.91560250 0.31015240 3 40 Zn 0.47362238 0.40521555 0.30762929 3 41 Zn 0.48392139 0.91636363 0.31019855 3 42 Zn 0.65039168 0.16513116 0.30984165 3 43 Zn 0.65980560 0.68011641 0.30738172 3 44 Zn 0.31754221 0.16659246 0.31024530 3 45 Zn 0.31739000 0.66772598 0.30895522 3 46 Zn 0.98508475 0.16495092 0.30996819 3 47 Zn 0.97269784 0.67962969 0.30789950 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 0.16139170 0.58881275 0.39603077 1 133 Al 0.47172304 0.59031161 0.39614527 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 -5.1115 D Electric field for dipole correction = -0.000000 0.000000 0.001413 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118088.9214 -118088.8340 -118088.8340 0.0270 -4.2235 Dipole moment in unit cell = 0.0000 -0.0000 -7.2940 D Electric field for dipole correction = -0.000000 0.000000 0.002016 Ry/Bohr/e siesta: 2 -118089.0131 -118088.8193 -118088.8193 0.0323 -4.0185 Dipole moment in unit cell = 0.0000 -0.0000 -6.1097 D Electric field for dipole correction = -0.000000 0.000000 0.001689 Ry/Bohr/e siesta: 3 -118088.8957 -118088.8485 -118088.8485 0.0152 -4.1178 Dipole moment in unit cell = 0.0000 -0.0000 -5.9178 D Electric field for dipole correction = -0.000000 0.000000 0.001636 Ry/Bohr/e siesta: 4 -118088.8926 -118088.8553 -118088.8553 0.0116 -4.1374 Dipole moment in unit cell = 0.0000 -0.0000 -5.3544 D Electric field for dipole correction = -0.000000 0.000000 0.001480 Ry/Bohr/e siesta: 5 -118088.8952 -118088.8713 -118088.8713 0.0071 -4.1963 Dipole moment in unit cell = 0.0000 -0.0000 -5.4116 D Electric field for dipole correction = -0.000000 0.000000 0.001496 Ry/Bohr/e siesta: 6 -118088.8910 -118088.8776 -118088.8776 0.0031 -4.1809 Dipole moment in unit cell = 0.0000 -0.0000 -5.4896 D Electric field for dipole correction = -0.000000 0.000000 0.001517 Ry/Bohr/e siesta: 7 -118088.8901 -118088.8794 -118088.8794 0.0020 -4.1685 Dipole moment in unit cell = 0.0000 -0.0000 -5.4889 D Electric field for dipole correction = -0.000000 0.000000 0.001517 Ry/Bohr/e siesta: 8 -118088.8896 -118088.8833 -118088.8833 0.0014 -4.1737 Dipole moment in unit cell = 0.0000 -0.0000 -5.4998 D Electric field for dipole correction = -0.000000 0.000000 0.001520 Ry/Bohr/e siesta: 9 -118088.8894 -118088.8834 -118088.8834 0.0014 -4.1721 Dipole moment in unit cell = 0.0000 -0.0000 -5.5074 D Electric field for dipole correction = -0.000000 0.000000 0.001522 Ry/Bohr/e siesta: 10 -118088.8893 -118088.8860 -118088.8860 0.0005 -4.1737 Dipole moment in unit cell = 0.0000 -0.0000 -5.5068 D Electric field for dipole correction = -0.000000 0.000000 0.001522 Ry/Bohr/e siesta: 11 -118088.8893 -118088.8864 -118088.8864 0.0004 -4.1737 Dipole moment in unit cell = 0.0000 -0.0000 -5.5065 D Electric field for dipole correction = -0.000000 0.000000 0.001522 Ry/Bohr/e siesta: E_KS(eV) = -118088.8878 siesta: Atomic forces (eV/Ang): 1 0.509040 -0.171377 -0.030339 2 -0.128385 0.110989 -0.267722 3 -0.105816 -0.389766 0.044516 4 -0.202244 -0.108024 -0.042816 5 0.314952 0.011250 0.030048 6 -0.107808 -0.281895 0.088555 7 0.092992 0.101697 -0.193348 8 0.004125 -0.065253 -0.051485 9 -0.693244 0.116462 -0.107974 10 -0.170822 0.079134 -0.238542 11 -0.025252 -0.850196 0.232200 12 -0.759358 0.260234 -0.260620 13 -0.140811 -0.046379 0.375633 14 -0.138756 0.085967 0.003092 15 -0.045250 0.264478 0.354008 16 0.271791 0.127386 0.025945 17 0.174849 0.718796 -0.348040 18 0.169561 0.033517 -0.073671 19 0.065765 -0.499418 0.205740 20 0.097102 -0.075726 0.156142 21 -0.140688 -0.360907 0.263603 22 0.016700 -0.270873 0.145490 23 0.042743 0.146303 -0.022928 24 -0.293421 0.227051 0.177428 25 0.104838 -0.066268 0.040503 26 0.075146 -0.022081 -0.090356 27 -0.108998 0.037948 0.021657 28 -0.056824 0.018106 -0.019254 29 0.076926 -0.256357 0.031376 30 -0.002256 0.387314 0.050852 31 0.051282 0.136303 0.054146 32 -0.033735 -0.121217 -0.094668 33 -0.065412 0.101532 0.057626 34 -0.043021 -0.207897 0.108213 35 0.003515 0.220449 0.199939 36 0.132225 -0.044311 0.045181 37 0.033171 -0.035869 -0.168700 38 -0.003570 -0.434661 -0.031062 39 -0.092141 0.106030 -0.194450 40 -0.010619 -0.025379 -0.173108 41 0.247779 0.129116 -0.161207 42 0.027078 0.029403 -0.145325 43 -0.149979 0.145477 -0.083345 44 0.010914 0.293459 -0.215805 45 0.015518 -0.043360 -0.152159 46 0.063047 0.018146 -0.134760 47 0.143326 0.116489 -0.067088 48 0.161654 0.336449 -0.489681 49 -0.001123 0.145482 0.935485 50 -0.005728 -0.064389 0.714714 51 -0.002824 -0.154554 -0.142990 52 -0.026580 -0.093005 0.607626 53 -0.002685 -0.158139 -0.125498 54 0.031129 -0.102239 0.609766 55 0.013068 0.261977 0.927018 56 0.310361 0.015432 0.389855 57 -0.017021 0.257814 0.880685 58 -0.350454 0.008578 0.448193 59 -0.000766 0.227254 0.812029 60 0.005162 -0.039764 0.505890 61 -0.011747 -0.004599 0.029721 62 0.013782 0.082682 -0.319648 63 -0.062994 0.009048 0.077420 64 -0.134361 0.121041 0.086241 65 0.082943 0.003307 0.084005 66 0.124468 0.136843 0.107866 67 -0.003258 -0.285785 -0.433709 68 -0.002527 0.013353 -0.121046 69 0.047417 -0.224297 -0.286080 70 0.014959 0.185632 -0.201226 71 -0.046037 -0.220052 -0.287581 72 -0.009172 0.219105 -0.221735 73 0.001077 0.023786 0.003145 74 -0.004796 -0.025184 0.103149 75 0.017341 0.016218 -0.012293 76 0.039515 -0.019563 0.095207 77 -0.013912 0.016007 -0.016365 78 -0.030808 -0.022913 0.081444 79 -0.000085 0.052032 0.070839 80 0.001257 -0.019066 0.014504 81 -0.018800 0.047839 0.121665 82 -0.006280 -0.034105 0.050943 83 0.020656 0.048469 0.127224 84 0.006783 -0.039673 0.063273 85 0.010774 -0.009907 0.064984 86 0.010379 0.078563 0.027988 87 -0.002145 0.008743 0.093107 88 -0.005394 0.086494 0.068486 89 -0.010754 -0.011576 0.071983 90 -0.007941 0.077036 0.027823 91 0.017008 -0.023704 -0.158216 92 0.012517 -0.011662 -0.117881 93 0.000702 -0.024828 -0.180517 94 0.002759 -0.015372 -0.123969 95 -0.018651 -0.027904 -0.166653 96 -0.015821 -0.005721 -0.115290 97 0.000342 0.032042 0.159755 98 0.001421 0.008243 0.175058 99 -0.002801 0.035522 0.167591 100 -0.002620 0.011621 0.178422 101 0.003045 0.034327 0.167472 102 0.002806 0.011257 0.179670 103 0.001997 -0.016802 0.042783 104 0.001802 -0.022023 0.021345 105 0.001926 -0.016450 0.036594 106 0.002368 -0.022346 0.012857 107 -0.003603 -0.015593 0.037302 108 -0.003024 -0.021507 0.015960 109 -0.003152 -0.173533 -0.167719 110 -0.001604 -0.162960 -0.180772 111 0.003009 -0.172701 -0.168036 112 0.001280 -0.162417 -0.179969 113 -0.000938 -0.170343 -0.170810 114 -0.000609 -0.161783 -0.181965 115 0.001669 0.058671 -0.210374 116 0.001405 0.079133 -0.203960 117 -0.002274 0.058250 -0.209211 118 -0.003105 0.077500 -0.205300 119 0.000296 0.054774 -0.207049 120 -0.000174 0.079058 -0.200829 121 0.000655 0.070398 -0.342705 122 0.000302 0.062411 -0.338356 123 -0.000000 0.071059 -0.336473 124 0.000204 0.063698 -0.334615 125 -0.000766 0.069779 -0.350635 126 -0.000257 0.061112 -0.349733 127 0.000067 -0.029468 -0.204894 128 0.000009 -0.030785 -0.207106 129 0.000038 -0.030257 -0.209782 130 -0.000053 -0.031013 -0.209300 131 -0.000092 -0.028358 -0.196597 132 -0.000022 -0.029175 -0.195498 133 0.594908 -0.020586 0.108714 134 0.583048 -0.064120 -0.427750 ---------------------------------------- Tot 0.536526 0.043640 -0.560892 ---------------------------------------- Max 0.935485 Res 0.199838 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.850196 constrained Stress-tensor-Voigt (kbar): -17.46 -16.45 -6.65 0.31 0.63 0.07 (Free)E + p*V (eV/cell) -118044.1601 Target enthalpy (eV/cell) -118088.8878 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 1.927 0.499 0.033 0.209 0.210 0.163 0.093 0.079 0.130 0.128 0.079 0.090 0.101 0.113 134 1.921 0.492 0.034 0.212 0.210 0.163 0.092 0.078 0.126 0.129 0.078 0.092 0.103 0.112 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.772 1.819 -0.023 1.752 1.744 1.732 -0.103 -0.087 -0.090 0.005 0.007 0.004 0.004 0.008 2 6.770 1.867 -0.036 1.679 1.861 1.657 -0.086 -0.136 -0.067 0.007 0.006 0.005 0.007 0.006 3 6.793 1.841 -0.030 1.621 1.927 1.704 -0.064 -0.146 -0.087 0.006 0.006 0.003 0.006 0.007 4 6.756 1.815 -0.020 1.765 1.749 1.687 -0.095 -0.087 -0.084 0.008 0.006 0.003 0.005 0.005 5 6.793 1.841 -0.031 1.622 1.927 1.703 -0.066 -0.146 -0.086 0.006 0.006 0.003 0.006 0.007 6 6.745 1.812 -0.017 1.762 1.750 1.674 -0.093 -0.087 -0.080 0.007 0.006 0.003 0.005 0.005 7 6.763 1.851 -0.031 1.638 1.910 1.673 -0.074 -0.146 -0.087 0.006 0.007 0.003 0.006 0.007 8 6.785 1.858 -0.035 1.674 1.889 1.667 -0.087 -0.140 -0.070 0.007 0.006 0.005 0.007 0.006 9 6.769 1.819 -0.022 1.748 1.741 1.732 -0.102 -0.086 -0.089 0.005 0.007 0.004 0.004 0.009 10 6.771 1.868 -0.037 1.679 1.861 1.657 -0.086 -0.136 -0.067 0.007 0.006 0.005 0.007 0.005 11 6.803 1.844 -0.033 1.630 1.916 1.716 -0.067 -0.145 -0.088 0.006 0.006 0.004 0.006 0.008 12 6.737 1.743 0.019 1.766 1.744 1.649 -0.058 -0.081 -0.065 0.003 0.004 0.005 0.005 0.003 25 6.782 1.883 -0.050 1.753 1.726 1.748 -0.110 -0.104 -0.098 0.007 0.007 0.007 0.006 0.006 26 6.793 1.861 -0.041 1.736 1.744 1.760 -0.094 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 27 6.780 1.883 -0.050 1.748 1.726 1.750 -0.109 -0.104 -0.098 0.007 0.007 0.007 0.006 0.006 28 6.795 1.861 -0.042 1.735 1.746 1.762 -0.094 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.805 1.864 -0.045 1.779 1.742 1.732 -0.105 -0.106 -0.091 0.006 0.008 0.007 0.007 0.006 30 6.803 1.863 -0.045 1.747 1.736 1.776 -0.099 -0.102 -0.105 0.007 0.007 0.005 0.008 0.006 31 6.793 1.860 -0.041 1.728 1.775 1.738 -0.095 -0.109 -0.095 0.006 0.007 0.005 0.007 0.006 32 6.814 1.866 -0.049 1.771 1.796 1.716 -0.110 -0.106 -0.102 0.007 0.006 0.006 0.006 0.008 33 6.794 1.860 -0.041 1.729 1.775 1.738 -0.096 -0.109 -0.095 0.006 0.007 0.005 0.007 0.006 34 6.811 1.867 -0.049 1.771 1.792 1.713 -0.110 -0.105 -0.101 0.007 0.006 0.006 0.006 0.008 35 6.800 1.864 -0.043 1.727 1.785 1.732 -0.094 -0.111 -0.092 0.006 0.007 0.006 0.008 0.006 36 6.761 1.901 -0.054 1.777 1.707 1.706 -0.102 -0.102 -0.105 0.007 0.006 0.008 0.006 0.007 49 6.815 1.855 -0.042 1.770 1.732 1.773 -0.104 -0.100 -0.105 0.007 0.007 0.006 0.007 0.007 50 6.814 1.855 -0.041 1.762 1.754 1.760 -0.104 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.835 1.856 -0.045 1.785 1.749 1.772 -0.109 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.766 1.753 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.834 1.856 -0.045 1.784 1.750 1.772 -0.109 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.766 1.754 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 55 6.808 1.856 -0.041 1.753 1.749 1.765 -0.100 -0.106 -0.102 0.006 0.007 0.006 0.007 0.007 56 6.824 1.858 -0.044 1.772 1.748 1.771 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.808 1.856 -0.041 1.754 1.748 1.766 -0.100 -0.106 -0.102 0.006 0.007 0.006 0.007 0.007 58 6.820 1.857 -0.044 1.770 1.748 1.768 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.807 1.855 -0.040 1.748 1.759 1.759 -0.099 -0.108 -0.101 0.006 0.007 0.006 0.007 0.007 60 6.823 1.854 -0.041 1.762 1.765 1.765 -0.104 -0.109 -0.104 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.764 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.749 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 1.769 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 1.769 1.745 1.770 -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 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.235 0.395 0.246 1.972 1.976 1.975 1.985 1.964 0.008 0.007 0.008 0.003 0.005 0.255 0.233 0.204 14 11.193 0.359 0.238 1.973 1.982 1.975 1.976 1.970 0.006 0.003 0.008 0.007 0.006 0.202 0.235 0.252 15 11.232 0.390 0.248 1.972 1.976 1.975 1.985 1.963 0.008 0.007 0.007 0.003 0.005 0.254 0.233 0.204 16 11.195 0.363 0.238 1.973 1.982 1.975 1.976 1.970 0.006 0.003 0.008 0.007 0.006 0.200 0.235 0.253 17 11.142 0.345 0.233 1.976 1.976 1.974 1.984 1.965 0.009 0.008 0.008 0.003 0.007 0.233 0.225 0.198 18 11.250 0.394 0.274 1.977 1.978 1.975 1.971 1.958 0.005 0.003 0.009 0.010 0.004 0.186 0.241 0.265 19 11.195 0.356 0.227 1.971 1.981 1.974 1.981 1.973 0.006 0.004 0.007 0.005 0.007 0.233 0.232 0.238 20 11.197 0.208 0.349 1.978 1.977 1.978 1.974 1.979 0.005 0.007 0.006 0.006 0.006 0.246 0.238 0.240 21 11.197 0.359 0.225 1.971 1.981 1.975 1.981 1.974 0.006 0.004 0.007 0.005 0.007 0.233 0.232 0.238 22 11.208 0.212 0.351 1.978 1.977 1.978 1.974 1.979 0.005 0.007 0.006 0.006 0.006 0.248 0.239 0.242 23 11.186 0.364 0.222 1.973 1.981 1.974 1.983 1.972 0.007 0.004 0.007 0.004 0.007 0.232 0.225 0.231 24 11.217 0.398 0.225 1.975 1.986 1.974 1.977 1.971 0.008 0.004 0.007 0.005 0.009 0.230 0.213 0.235 37 11.233 0.435 0.193 1.979 1.980 1.973 1.977 1.978 0.004 0.005 0.008 0.006 0.005 0.219 0.233 0.237 38 11.213 0.392 0.209 1.977 1.978 1.976 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.238 0.229 0.230 39 11.198 0.318 0.266 1.979 1.979 1.971 1.976 1.976 0.004 0.004 0.006 0.006 0.005 0.230 0.240 0.238 40 11.208 0.395 0.207 1.978 1.980 1.976 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.234 0.229 0.228 41 11.198 0.322 0.263 1.979 1.979 1.971 1.976 1.976 0.004 0.004 0.006 0.006 0.005 0.230 0.239 0.238 42 11.209 0.395 0.207 1.978 1.979 1.976 1.979 1.976 0.006 0.005 0.007 0.005 0.005 0.235 0.229 0.228 43 11.225 0.436 0.192 1.975 1.981 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.210 0.226 0.243 44 11.223 0.357 0.247 1.978 1.976 1.972 1.980 1.976 0.005 0.006 0.007 0.005 0.004 0.242 0.242 0.226 45 11.223 0.406 0.203 1.975 1.980 1.977 1.979 1.978 0.005 0.004 0.007 0.005 0.006 0.228 0.227 0.242 46 11.180 0.373 0.209 1.974 1.980 1.974 1.982 1.974 0.007 0.005 0.007 0.005 0.006 0.226 0.234 0.224 47 11.223 0.433 0.193 1.975 1.981 1.976 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.209 0.226 0.243 48 11.227 0.358 0.247 1.978 1.976 1.973 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.243 0.243 0.227 61 11.173 0.336 0.233 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 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 0.236 0.233 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.152 0.318 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.223 0.231 65 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.153 0.319 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.223 0.231 67 11.182 0.337 0.237 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.234 0.235 0.227 68 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 0.231 0.230 0.230 69 11.174 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 70 11.179 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.232 0.231 71 11.174 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 72 11.179 0.344 0.230 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 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 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 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 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 13. Mean atomic displacement = 0.0484 * Maximum dynamic memory allocated = 403 MB siesta: ============================== Begin CG move = 43 ============================== outcoor: Atomic coordinates (fractional): 0.48048769 0.44895768 0.37983185 2 1 O 0.48297492 0.92020898 0.38213685 2 2 O 0.98520729 0.16348240 0.37939340 2 3 O 1.01312331 0.65997939 0.38266318 2 4 O 0.64985477 0.16424297 0.37939105 2 5 O 0.62401558 0.65929034 0.38266495 2 6 O 0.81778022 0.43417128 0.38153948 2 7 O 0.81777188 0.90779602 0.38201611 2 8 O 0.15493032 0.44665976 0.38035917 2 9 O 0.15269962 0.92033979 0.38213471 2 10 O 0.31829606 0.18031119 0.37937226 2 11 O 0.31766917 0.63121413 0.40973737 2 12 O 0.66445524 0.32638332 0.37264614 3 13 Zn 0.64729285 0.84680274 0.36891013 3 14 Zn 0.96846937 0.32438075 0.37254692 3 15 Zn 0.98768729 0.84764363 0.36889280 3 16 Zn 0.31652627 0.34117245 0.36867868 3 17 Zn 0.31784289 0.86878856 0.36557264 3 18 Zn 0.47744294 0.08898972 0.36997063 3 19 Zn 0.60810998 0.52002955 0.34865403 3 20 Zn 0.15892206 0.08904727 0.36988766 3 21 Zn 0.02437120 0.51982593 0.34857447 3 22 Zn 0.81731814 0.07714869 0.37072291 3 23 Zn 0.81826934 0.60960200 0.37968812 3 24 Zn 0.64618326 0.35337285 0.32784915 2 25 O 0.65347371 0.83754390 0.32528565 2 26 O 0.98730983 0.35297157 0.32797767 2 27 O 0.98131260 0.83762451 0.32530596 2 28 O 0.31551381 0.33516023 0.32606318 2 29 O 0.31772386 0.82887095 0.32443917 2 30 O 0.48405127 0.08453077 0.32413176 2 31 O 0.49168195 0.58454457 0.31933800 2 32 O 0.15132740 0.08373530 0.32414780 2 33 O 0.14246645 0.58514513 0.31942376 2 34 O 0.81761671 0.09357266 0.32435508 2 35 O 0.81524730 0.58663456 0.33064534 2 36 O 0.81686809 0.42033181 0.30976842 3 37 Zn 0.81735272 0.92756625 0.31039792 3 38 Zn 0.16077602 0.40790182 0.30748472 3 39 Zn 0.15098268 0.91609750 0.30993946 3 40 Zn 0.47350507 0.40677470 0.30749082 3 41 Zn 0.48445270 0.91735722 0.31003060 3 42 Zn 0.64936127 0.16594160 0.30993021 3 43 Zn 0.65968487 0.68090760 0.30807025 3 44 Zn 0.31749681 0.16455192 0.30979738 3 45 Zn 0.31801925 0.66654341 0.30943436 3 46 Zn 0.98617380 0.16552508 0.31004874 3 47 Zn 0.97567492 0.68101307 0.30834039 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 0.16141619 0.58742348 0.39556659 1 133 Al 0.47473612 0.58870826 0.39551872 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 -5.3999 D Electric field for dipole correction = -0.000000 0.000000 0.001493 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.0888 -118088.9990 -118088.9990 0.0461 -4.1142 Dipole moment in unit cell = 0.0000 -0.0000 -5.7089 D Electric field for dipole correction = -0.000000 0.000000 0.001578 Ry/Bohr/e siesta: 2 -118089.2168 -118088.9178 -118088.9178 0.0413 -4.1085 Dipole moment in unit cell = 0.0000 -0.0000 -5.5881 D Electric field for dipole correction = -0.000000 0.000000 0.001545 Ry/Bohr/e siesta: 3 -118089.0491 -118088.9914 -118088.9914 0.0223 -4.1093 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: 4 -118089.0284 -118088.9895 -118088.9895 0.0137 -4.1081 Dipole moment in unit cell = 0.0000 -0.0000 -5.8075 D Electric field for dipole correction = -0.000000 0.000000 0.001605 Ry/Bohr/e siesta: 5 -118089.0252 -118088.9855 -118088.9855 0.0084 -4.1085 Dipole moment in unit cell = 0.0000 -0.0000 -5.5319 D Electric field for dipole correction = -0.000000 0.000000 0.001529 Ry/Bohr/e siesta: 6 -118089.0192 -118088.9960 -118088.9960 0.0030 -4.1389 Dipole moment in unit cell = 0.0000 -0.0000 -5.5073 D Electric field for dipole correction = -0.000000 0.000000 0.001522 Ry/Bohr/e siesta: 7 -118089.0194 -118088.9973 -118088.9973 0.0029 -4.1416 Dipole moment in unit cell = 0.0000 -0.0000 -5.6472 D Electric field for dipole correction = -0.000000 0.000000 0.001561 Ry/Bohr/e siesta: 8 -118089.0176 -118089.0030 -118089.0030 0.0021 -4.1173 Dipole moment in unit cell = 0.0000 -0.0000 -5.6503 D Electric field for dipole correction = -0.000000 0.000000 0.001562 Ry/Bohr/e siesta: 9 -118089.0175 -118089.0037 -118089.0037 0.0020 -4.1165 Dipole moment in unit cell = 0.0000 -0.0000 -5.6069 D Electric field for dipole correction = -0.000000 0.000000 0.001550 Ry/Bohr/e siesta: 10 -118089.0178 -118089.0109 -118089.0109 0.0007 -4.1186 Dipole moment in unit cell = 0.0000 -0.0000 -5.6069 D Electric field for dipole correction = -0.000000 0.000000 0.001550 Ry/Bohr/e siesta: 11 -118089.0178 -118089.0139 -118089.0139 0.0003 -4.1196 Dipole moment in unit cell = 0.0000 -0.0000 -5.6093 D Electric field for dipole correction = -0.000000 0.000000 0.001550 Ry/Bohr/e siesta: E_KS(eV) = -118089.0144 siesta: Atomic forces (eV/Ang): 1 0.394375 -0.422897 -0.084578 2 0.001841 -0.141206 -0.192770 3 -0.054128 -0.170384 0.090549 4 0.214031 0.091276 0.091296 5 0.177764 0.023835 0.083081 6 -0.292272 0.226559 0.117323 7 -0.008472 0.307229 -0.085632 8 -0.098725 -0.107667 -0.070915 9 -0.572686 -0.173828 -0.219285 10 -0.012148 -0.142772 -0.214186 11 -0.036424 0.104424 0.209065 12 0.098985 0.246270 -0.359371 13 -0.218397 -0.183406 0.265429 14 -0.094608 -0.018659 -0.007765 15 0.081761 -0.098596 0.222557 16 0.217060 -0.144363 -0.006539 17 0.156844 0.145278 0.043639 18 -0.038512 -0.310705 0.081026 19 0.264424 -0.335131 -0.079092 20 0.296000 0.461697 0.145730 21 -0.308830 -0.314077 -0.022725 22 0.091330 0.324050 0.325358 23 0.027172 0.093887 0.034943 24 -0.024611 -0.402489 0.373662 25 0.132241 -0.161778 -0.177045 26 -0.025189 0.088099 0.001209 27 -0.109040 -0.079057 -0.247282 28 0.018813 0.117089 0.015480 29 0.218900 -0.251639 -0.172042 30 0.017417 0.296974 0.069175 31 0.025988 0.083883 -0.060878 32 0.134369 -0.084824 -0.111128 33 -0.010889 0.049642 -0.070998 34 -0.065902 -0.133428 -0.046532 35 -0.022105 0.005108 0.046821 36 0.128802 0.028128 -0.212328 37 0.074892 -0.066828 -0.244315 38 0.035640 -0.013650 0.007280 39 -0.257359 0.340686 0.028561 40 -0.033142 0.093896 -0.148037 41 0.176327 0.188292 0.086563 42 0.004073 0.180474 -0.151233 43 -0.027899 0.206386 -0.019058 44 -0.043880 -0.013784 -0.465745 45 -0.004349 -0.114113 -0.076592 46 -0.092580 -0.062320 -0.261092 47 0.032782 0.170332 -0.005222 48 -0.060085 -0.029868 -0.447763 49 -0.006613 0.115376 1.012805 50 -0.004688 -0.012759 0.673572 51 -0.003893 -0.129582 -0.172093 52 -0.032774 -0.060520 0.539894 53 -0.006063 -0.144398 -0.159983 54 0.035333 -0.059517 0.556950 55 -0.006304 0.273068 0.946937 56 0.289467 0.010975 0.612835 57 0.001196 0.266049 0.894926 58 -0.305740 0.000133 0.594142 59 0.000303 0.216087 0.760059 60 -0.003304 -0.077834 0.622954 61 -0.009935 0.005166 0.020565 62 0.000518 0.119411 -0.260990 63 -0.037205 -0.007081 0.048839 64 -0.113639 0.182050 0.081468 65 0.055181 -0.008794 0.057273 66 0.122138 0.184379 0.086396 67 -0.004873 -0.279339 -0.448547 68 0.001703 -0.018403 -0.098382 69 0.024664 -0.225937 -0.284865 70 0.012088 0.153440 -0.194425 71 -0.019368 -0.220807 -0.297772 72 -0.012482 0.167602 -0.201445 73 0.001020 0.026993 0.005715 74 -0.002031 -0.030285 0.091104 75 0.013603 0.021681 -0.005733 76 0.036589 -0.029016 0.083873 77 -0.010067 0.020454 -0.009373 78 -0.029704 -0.031000 0.071778 79 0.000022 0.045947 0.090238 80 0.000666 -0.013443 0.014026 81 -0.014112 0.045742 0.126839 82 -0.006885 -0.028461 0.050456 83 0.015866 0.045886 0.132737 84 0.007693 -0.032220 0.058605 85 0.008628 -0.010082 0.063216 86 0.009109 0.075599 0.033679 87 -0.001914 0.004830 0.084211 88 -0.004702 0.083923 0.074266 89 -0.008852 -0.012001 0.069780 90 -0.007430 0.075115 0.037450 91 0.012823 -0.014926 -0.162024 92 0.012285 -0.016401 -0.118986 93 0.000755 -0.017092 -0.180130 94 0.001432 -0.019026 -0.124588 95 -0.014506 -0.018425 -0.170557 96 -0.014246 -0.010959 -0.115683 97 0.000230 0.032999 0.163161 98 0.001251 0.008573 0.173460 99 -0.002267 0.035802 0.169597 100 -0.002239 0.012038 0.176622 101 0.002600 0.034645 0.169368 102 0.002613 0.011389 0.177469 103 0.002044 -0.018728 0.043002 104 0.002065 -0.020626 0.020970 105 0.001205 -0.018640 0.037718 106 0.001955 -0.020679 0.013046 107 -0.002875 -0.017665 0.038591 108 -0.002846 -0.019887 0.016579 109 -0.002539 -0.174751 -0.168907 110 -0.001322 -0.161599 -0.179669 111 0.002471 -0.173789 -0.169251 112 0.001156 -0.161035 -0.179003 113 -0.001010 -0.171606 -0.171629 114 -0.000758 -0.160722 -0.180821 115 0.001257 0.059453 -0.210820 116 0.001001 0.078158 -0.203879 117 -0.001942 0.059032 -0.209640 118 -0.002847 0.076488 -0.204945 119 0.000381 0.055812 -0.208406 120 -0.000032 0.078008 -0.200825 121 0.000499 0.070145 -0.342402 122 0.000210 0.062642 -0.338771 123 0.000024 0.070834 -0.336275 124 0.000236 0.063891 -0.335078 125 -0.000643 0.069513 -0.350318 126 -0.000229 0.061341 -0.350118 127 0.000050 -0.029542 -0.204797 128 0.000006 -0.030697 -0.207099 129 0.000042 -0.030336 -0.209694 130 -0.000050 -0.030950 -0.209294 131 -0.000077 -0.028426 -0.196500 132 -0.000023 -0.029080 -0.195490 133 0.069185 0.057690 -0.211124 134 -0.198572 0.105964 -0.107816 ---------------------------------------- Tot 0.361559 0.313283 -1.012376 ---------------------------------------- Max 1.012805 Res 0.185568 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.572686 constrained Stress-tensor-Voigt (kbar): -17.54 -16.43 -6.70 0.19 0.49 -0.05 (Free)E + p*V (eV/cell) -118044.1665 Target enthalpy (eV/cell) -118089.0144 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 0.489 0.034 0.209 0.213 0.161 0.092 0.075 0.129 0.132 0.080 0.086 0.103 0.113 134 1.913 0.489 0.034 0.210 0.211 0.159 0.091 0.076 0.131 0.131 0.077 0.087 0.104 0.113 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.781 1.820 -0.024 1.761 1.752 1.731 -0.106 -0.089 -0.091 0.005 0.007 0.004 0.004 0.008 2 6.774 1.868 -0.037 1.683 1.859 1.660 -0.086 -0.136 -0.068 0.007 0.007 0.005 0.007 0.006 3 6.795 1.840 -0.030 1.622 1.929 1.704 -0.065 -0.147 -0.087 0.006 0.006 0.003 0.006 0.007 4 6.758 1.812 -0.019 1.773 1.758 1.675 -0.096 -0.089 -0.081 0.008 0.006 0.003 0.005 0.005 5 6.794 1.840 -0.030 1.621 1.930 1.705 -0.066 -0.147 -0.086 0.006 0.006 0.003 0.006 0.007 6 6.763 1.813 -0.020 1.777 1.759 1.677 -0.097 -0.089 -0.082 0.008 0.005 0.003 0.005 0.005 7 6.772 1.853 -0.034 1.648 1.918 1.671 -0.079 -0.146 -0.088 0.006 0.007 0.003 0.006 0.007 8 6.786 1.860 -0.036 1.677 1.888 1.664 -0.088 -0.141 -0.070 0.007 0.006 0.005 0.007 0.005 9 6.776 1.817 -0.022 1.756 1.751 1.728 -0.104 -0.089 -0.089 0.005 0.007 0.004 0.004 0.008 10 6.774 1.868 -0.037 1.684 1.858 1.659 -0.086 -0.135 -0.068 0.007 0.007 0.005 0.007 0.005 11 6.804 1.845 -0.034 1.639 1.918 1.710 -0.072 -0.146 -0.085 0.006 0.006 0.004 0.006 0.008 12 6.733 1.738 0.021 1.768 1.743 1.645 -0.058 -0.079 -0.064 0.003 0.004 0.005 0.004 0.003 25 6.787 1.887 -0.053 1.752 1.729 1.753 -0.110 -0.106 -0.100 0.008 0.007 0.007 0.006 0.006 26 6.796 1.861 -0.042 1.733 1.747 1.764 -0.093 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 27 6.785 1.887 -0.053 1.747 1.729 1.756 -0.109 -0.106 -0.100 0.008 0.007 0.007 0.006 0.006 28 6.797 1.861 -0.042 1.732 1.749 1.765 -0.092 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.808 1.863 -0.045 1.782 1.737 1.739 -0.106 -0.105 -0.092 0.006 0.008 0.006 0.007 0.006 30 6.806 1.863 -0.046 1.749 1.740 1.774 -0.100 -0.103 -0.105 0.007 0.007 0.005 0.008 0.006 31 6.789 1.861 -0.041 1.727 1.772 1.735 -0.095 -0.109 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.813 1.865 -0.048 1.767 1.808 1.709 -0.110 -0.109 -0.101 0.007 0.006 0.006 0.006 0.008 33 6.789 1.861 -0.040 1.728 1.771 1.735 -0.095 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.811 1.866 -0.048 1.766 1.808 1.705 -0.109 -0.110 -0.101 0.007 0.006 0.006 0.006 0.008 35 6.794 1.865 -0.043 1.728 1.779 1.727 -0.095 -0.110 -0.091 0.006 0.007 0.006 0.008 0.006 36 6.768 1.904 -0.057 1.777 1.719 1.705 -0.104 -0.105 -0.107 0.007 0.006 0.008 0.006 0.007 49 6.813 1.856 -0.042 1.771 1.730 1.772 -0.104 -0.100 -0.104 0.007 0.007 0.006 0.007 0.007 50 6.815 1.855 -0.041 1.763 1.754 1.761 -0.104 -0.104 -0.103 0.007 0.007 0.006 0.007 0.006 51 6.835 1.856 -0.046 1.786 1.747 1.773 -0.110 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.767 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.007 0.006 53 6.835 1.856 -0.046 1.786 1.748 1.773 -0.109 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.766 1.754 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 55 6.807 1.856 -0.041 1.753 1.748 1.764 -0.100 -0.106 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.819 1.857 -0.043 1.768 1.748 1.767 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.807 1.856 -0.041 1.753 1.748 1.765 -0.100 -0.106 -0.101 0.006 0.007 0.006 0.007 0.007 58 6.817 1.857 -0.043 1.768 1.747 1.767 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.810 1.856 -0.041 1.751 1.758 1.762 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.819 1.854 -0.041 1.760 1.765 1.761 -0.103 -0.109 -0.102 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.771 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.769 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 1.769 1.745 1.770 -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 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.230 0.396 0.243 1.972 1.976 1.975 1.986 1.963 0.008 0.007 0.007 0.003 0.005 0.254 0.229 0.204 14 11.196 0.365 0.237 1.973 1.982 1.976 1.976 1.970 0.006 0.003 0.008 0.007 0.006 0.200 0.234 0.252 15 11.228 0.394 0.246 1.972 1.976 1.975 1.986 1.963 0.008 0.007 0.007 0.003 0.005 0.253 0.230 0.203 16 11.194 0.363 0.238 1.973 1.982 1.976 1.976 1.970 0.006 0.003 0.008 0.007 0.006 0.200 0.234 0.252 17 11.144 0.351 0.225 1.977 1.976 1.974 1.983 1.968 0.008 0.008 0.007 0.004 0.006 0.232 0.225 0.198 18 11.249 0.391 0.275 1.979 1.978 1.975 1.971 1.959 0.004 0.003 0.009 0.010 0.004 0.185 0.241 0.264 19 11.191 0.348 0.233 1.970 1.981 1.973 1.981 1.973 0.006 0.004 0.007 0.005 0.007 0.232 0.232 0.239 20 11.174 0.173 0.360 1.978 1.977 1.980 1.975 1.980 0.005 0.006 0.005 0.006 0.006 0.245 0.235 0.243 21 11.192 0.350 0.232 1.970 1.981 1.973 1.981 1.973 0.006 0.004 0.007 0.005 0.007 0.233 0.232 0.239 22 11.183 0.179 0.358 1.978 1.977 1.981 1.975 1.979 0.005 0.006 0.005 0.006 0.006 0.247 0.237 0.243 23 11.185 0.362 0.223 1.972 1.981 1.974 1.983 1.972 0.007 0.004 0.006 0.004 0.007 0.231 0.226 0.232 24 11.197 0.393 0.226 1.974 1.987 1.972 1.978 1.970 0.008 0.004 0.006 0.005 0.009 0.230 0.207 0.229 37 11.239 0.439 0.194 1.980 1.980 1.973 1.977 1.978 0.004 0.005 0.008 0.006 0.005 0.219 0.233 0.237 38 11.214 0.395 0.207 1.977 1.978 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.237 0.229 0.230 39 11.200 0.326 0.262 1.979 1.979 1.971 1.976 1.977 0.004 0.005 0.006 0.005 0.005 0.231 0.238 0.237 40 11.209 0.391 0.209 1.978 1.980 1.976 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.229 0.229 41 11.203 0.330 0.259 1.979 1.979 1.971 1.976 1.977 0.004 0.005 0.006 0.006 0.005 0.231 0.238 0.237 42 11.209 0.392 0.209 1.978 1.980 1.976 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.229 0.229 43 11.228 0.439 0.193 1.975 1.981 1.976 1.978 1.977 0.005 0.005 0.008 0.007 0.006 0.208 0.226 0.245 44 11.229 0.373 0.237 1.978 1.976 1.974 1.980 1.976 0.006 0.006 0.007 0.005 0.005 0.243 0.240 0.225 45 11.224 0.409 0.202 1.976 1.980 1.977 1.978 1.978 0.005 0.004 0.007 0.005 0.006 0.228 0.226 0.243 46 11.187 0.378 0.206 1.974 1.981 1.975 1.981 1.974 0.007 0.005 0.007 0.005 0.007 0.227 0.235 0.225 47 11.226 0.437 0.193 1.975 1.981 1.976 1.978 1.977 0.005 0.005 0.008 0.007 0.006 0.208 0.226 0.244 48 11.232 0.373 0.239 1.978 1.976 1.974 1.981 1.975 0.006 0.005 0.007 0.005 0.005 0.243 0.241 0.225 61 11.174 0.337 0.233 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.231 0.231 62 11.178 0.330 0.239 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 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.156 0.321 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.226 0.224 0.232 65 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 66 11.157 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.226 0.224 0.232 67 11.180 0.335 0.237 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.233 0.235 0.227 68 11.176 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.230 69 11.175 0.344 0.229 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 70 11.179 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.232 0.231 71 11.174 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.232 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 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 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 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 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 404 MB siesta: ============================== Begin CG move = 44 ============================== outcoor: Atomic coordinates (fractional): 0.48007270 0.44915442 0.37982664 2 1 O 0.48303711 0.92006664 0.38214800 2 2 O 0.98521485 0.16368696 0.37935161 2 3 O 1.01343007 0.66023198 0.38268846 2 4 O 0.64980190 0.16433924 0.37935334 2 5 O 0.62372387 0.65964080 0.38269295 2 6 O 0.81772152 0.43407195 0.38163395 2 7 O 0.81774215 0.90790174 0.38200507 2 8 O 0.15527488 0.44682566 0.38034124 2 9 O 0.15270548 0.92019856 0.38214400 2 10 O 0.31826930 0.18037623 0.37936799 2 11 O 0.31778391 0.63135171 0.40985399 2 12 O 0.66464397 0.32640185 0.37252389 3 13 Zn 0.64736128 0.84669044 0.36893043 3 14 Zn 0.96843221 0.32445990 0.37243461 3 15 Zn 0.98759453 0.84751230 0.36890830 3 16 Zn 0.31655966 0.34093221 0.36880121 3 17 Zn 0.31780025 0.86837248 0.36565878 3 18 Zn 0.47760079 0.08899777 0.36989384 3 19 Zn 0.60724888 0.52059366 0.34867227 3 20 Zn 0.15875381 0.08902381 0.36980975 3 21 Zn 0.02550485 0.52044155 0.34859747 3 22 Zn 0.81731337 0.07716366 0.37068371 3 23 Zn 0.81835380 0.60913128 0.37953819 3 24 Zn 0.64631571 0.35314526 0.32777328 2 25 O 0.65333036 0.83740264 0.32530921 2 26 O 0.98723609 0.35270622 0.32790296 2 27 O 0.98146909 0.83746464 0.32532488 2 28 O 0.31557131 0.33525223 0.32608241 2 29 O 0.31772425 0.82871985 0.32449938 2 30 O 0.48403070 0.08444958 0.32409251 2 31 O 0.49176730 0.58451896 0.31919873 2 32 O 0.15135840 0.08368702 0.32410945 2 33 O 0.14238632 0.58514397 0.31924606 2 34 O 0.81760803 0.09316137 0.32431534 2 35 O 0.81523002 0.58665872 0.33058446 2 36 O 0.81690233 0.42035848 0.30974875 3 37 Zn 0.81736849 0.92727628 0.31042641 3 38 Zn 0.16064452 0.40770484 0.30749836 3 39 Zn 0.15102457 0.91604279 0.30996300 3 40 Zn 0.47351803 0.40660236 0.30750613 3 41 Zn 0.48439397 0.91724739 0.31004916 3 42 Zn 0.64947517 0.16585202 0.30992042 3 43 Zn 0.65969821 0.68082015 0.30799414 3 44 Zn 0.31750183 0.16477747 0.30984689 3 45 Zn 0.31794970 0.66667413 0.30938140 3 46 Zn 0.98605342 0.16546161 0.31003983 3 47 Zn 0.97534585 0.68086016 0.30829166 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 0.16141349 0.58757704 0.39561790 1 133 Al 0.47440306 0.58888548 0.39558798 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 -5.5439 D Electric field for dipole correction = -0.000000 0.000000 0.001532 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.0214 -118089.0069 -118089.0069 0.0231 -4.1341 Dipole moment in unit cell = 0.0000 -0.0000 -5.9004 D Electric field for dipole correction = -0.000000 0.000000 0.001631 Ry/Bohr/e siesta: 2 -118089.0225 -118089.0154 -118089.0154 0.0064 -4.0936 Dipole moment in unit cell = 0.0000 -0.0000 -5.7280 D Electric field for dipole correction = -0.000000 0.000000 0.001583 Ry/Bohr/e siesta: 3 -118089.0194 -118089.0123 -118089.0123 0.0107 -4.1128 Dipole moment in unit cell = 0.0000 -0.0000 -5.5880 D Electric field for dipole correction = -0.000000 0.000000 0.001545 Ry/Bohr/e siesta: 4 -118089.0202 -118089.0177 -118089.0177 0.0030 -4.1266 Dipole moment in unit cell = 0.0000 -0.0000 -5.5659 D Electric field for dipole correction = -0.000000 0.000000 0.001538 Ry/Bohr/e siesta: 5 -118089.0204 -118089.0184 -118089.0184 0.0022 -4.1288 Dipole moment in unit cell = 0.0000 -0.0000 -5.5998 D Electric field for dipole correction = -0.000000 0.000000 0.001548 Ry/Bohr/e siesta: 6 -118089.0199 -118089.0193 -118089.0193 0.0004 -4.1235 Dipole moment in unit cell = 0.0000 -0.0000 -5.6015 D Electric field for dipole correction = -0.000000 0.000000 0.001548 Ry/Bohr/e siesta: E_KS(eV) = -118089.0193 siesta: Atomic forces (eV/Ang): 1 0.408490 -0.398863 -0.079691 2 -0.012487 -0.111369 -0.201146 3 -0.060130 -0.196730 0.087015 4 0.166971 0.073579 0.079073 5 0.192854 0.020267 0.079810 6 -0.268565 0.181931 0.118240 7 0.004013 0.286393 -0.083074 8 -0.087294 -0.102798 -0.068050 9 -0.586163 -0.139965 -0.207376 10 -0.029251 -0.116829 -0.216971 11 -0.034708 0.006025 0.211229 12 0.005367 0.249274 -0.358988 13 -0.215289 -0.166191 0.230285 14 -0.097759 -0.007349 -0.003135 15 0.066389 -0.059379 0.204997 16 0.221282 -0.116931 0.000111 17 0.160241 0.183752 0.043984 18 -0.016437 -0.313303 0.042741 19 0.238205 -0.349741 -0.041673 20 0.340565 0.444448 0.145855 21 -0.285874 -0.324306 0.018724 22 -0.000496 0.318176 0.291820 23 0.028687 0.098248 0.024448 24 -0.060928 -0.401999 0.367352 25 0.127408 -0.137490 -0.136573 26 -0.015382 0.077809 -0.007956 27 -0.106957 -0.050745 -0.204813 28 0.011886 0.108409 0.012050 29 0.204280 -0.251563 -0.148710 30 0.015390 0.306260 0.066810 31 0.029140 0.089000 -0.048637 32 0.121925 -0.081550 -0.100436 33 -0.017018 0.054362 -0.056735 34 -0.067851 -0.136315 -0.025270 35 -0.019145 0.024069 0.062109 36 0.128848 0.019774 -0.183738 37 0.069206 -0.064459 -0.234595 38 0.030956 -0.052499 0.010530 39 -0.239022 0.311632 0.004652 40 -0.029670 0.077283 -0.151486 41 0.177727 0.169676 0.055281 42 0.010984 0.166135 -0.153341 43 -0.042734 0.196637 -0.024782 44 -0.029876 0.014709 -0.462883 45 -0.005918 -0.123589 -0.101663 46 -0.072967 -0.053028 -0.242091 47 0.044821 0.166224 -0.014486 48 -0.044451 0.008263 -0.462841 49 -0.006004 0.118611 1.004239 50 -0.004735 -0.017981 0.678044 51 -0.003822 -0.131309 -0.168658 52 -0.032196 -0.063872 0.547393 53 -0.005551 -0.145149 -0.155941 54 0.034881 -0.063867 0.562781 55 -0.004230 0.271881 0.945070 56 0.291468 0.011092 0.590912 57 -0.000681 0.265113 0.893652 58 -0.310237 0.000610 0.579349 59 0.000165 0.217055 0.766109 60 -0.002595 -0.074170 0.611691 61 -0.010142 0.004230 0.021354 62 0.002049 0.115359 -0.267555 63 -0.040169 -0.005210 0.051908 64 -0.115686 0.175353 0.081683 65 0.058358 -0.007355 0.060116 66 0.122278 0.179076 0.088016 67 -0.004688 -0.280087 -0.446849 68 0.001261 -0.015006 -0.100776 69 0.027053 -0.225657 -0.285168 70 0.012393 0.156841 -0.195262 71 -0.022201 -0.220630 -0.296860 72 -0.012134 0.172982 -0.203565 73 0.001020 0.026591 0.005179 74 -0.002297 -0.029756 0.092100 75 0.014021 0.021006 -0.006749 76 0.036912 -0.028014 0.084822 77 -0.010520 0.019877 -0.010422 78 -0.029835 -0.030139 0.072581 79 -0.000008 0.046589 0.087875 80 0.000743 -0.013995 0.013850 81 -0.014641 0.045962 0.126002 82 -0.006846 -0.028957 0.050227 83 0.016407 0.046151 0.131884 84 0.007639 -0.032915 0.058792 85 0.008871 -0.009991 0.063668 86 0.009219 0.075905 0.033356 87 -0.001935 0.005304 0.085445 88 -0.004757 0.084195 0.073946 89 -0.009074 -0.011878 0.070288 90 -0.007475 0.075310 0.036721 91 0.013280 -0.015888 -0.161407 92 0.012318 -0.015940 -0.118691 93 0.000749 -0.017886 -0.179969 94 0.001563 -0.018675 -0.124365 95 -0.014957 -0.019443 -0.169912 96 -0.014404 -0.010447 -0.115461 97 0.000247 0.032832 0.162590 98 0.001274 0.008584 0.173408 99 -0.002330 0.035708 0.169168 100 -0.002284 0.012012 0.176612 101 0.002648 0.034555 0.168954 102 0.002645 0.011383 0.177465 103 0.002027 -0.018519 0.042774 104 0.002021 -0.020741 0.020861 105 0.001309 -0.018376 0.037389 106 0.001997 -0.020815 0.012853 107 -0.002958 -0.017426 0.038246 108 -0.002875 -0.020025 0.016343 109 -0.002597 -0.174570 -0.168560 110 -0.001356 -0.161700 -0.179552 111 0.002526 -0.173620 -0.168896 112 0.001173 -0.161138 -0.178869 113 -0.001000 -0.171427 -0.171334 114 -0.000742 -0.160800 -0.180729 115 0.001296 0.059334 -0.210587 116 0.001045 0.078215 -0.203745 117 -0.001975 0.058914 -0.209406 118 -0.002875 0.076550 -0.204843 119 0.000373 0.055668 -0.208068 120 -0.000046 0.078072 -0.200678 121 0.000525 0.070173 -0.342407 122 0.000215 0.062593 -0.338692 123 0.000019 0.070852 -0.336275 124 0.000230 0.063871 -0.334983 125 -0.000653 0.069541 -0.350335 126 -0.000232 0.061300 -0.350037 127 0.000050 -0.029537 -0.204815 128 0.000005 -0.030704 -0.207110 129 0.000042 -0.030331 -0.209710 130 -0.000051 -0.030955 -0.209306 131 -0.000078 -0.028422 -0.196517 132 -0.000022 -0.029087 -0.195501 133 0.126854 0.051444 -0.177285 134 -0.112111 0.085677 -0.141115 ---------------------------------------- Tot 0.354431 0.275307 -0.985273 ---------------------------------------- Max 1.004239 Res 0.183107 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.586163 constrained Stress-tensor-Voigt (kbar): -17.52 -16.44 -6.71 0.20 0.50 -0.04 (Free)E + p*V (eV/cell) -118044.1595 Target enthalpy (eV/cell) -118089.0193 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 1.917 0.490 0.033 0.209 0.213 0.161 0.092 0.076 0.129 0.131 0.080 0.086 0.103 0.113 134 1.914 0.490 0.034 0.210 0.211 0.159 0.091 0.077 0.131 0.131 0.077 0.087 0.104 0.113 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.780 1.820 -0.024 1.760 1.751 1.731 -0.106 -0.089 -0.091 0.005 0.007 0.004 0.004 0.008 2 6.774 1.868 -0.037 1.683 1.859 1.660 -0.086 -0.136 -0.068 0.007 0.007 0.005 0.007 0.006 3 6.795 1.841 -0.030 1.622 1.929 1.704 -0.065 -0.147 -0.087 0.006 0.006 0.003 0.006 0.007 4 6.758 1.813 -0.019 1.772 1.757 1.676 -0.096 -0.089 -0.081 0.008 0.006 0.003 0.005 0.005 5 6.794 1.840 -0.030 1.621 1.929 1.705 -0.066 -0.147 -0.086 0.006 0.006 0.003 0.006 0.007 6 6.761 1.812 -0.020 1.775 1.758 1.677 -0.097 -0.089 -0.082 0.008 0.005 0.003 0.005 0.005 7 6.771 1.853 -0.033 1.647 1.917 1.671 -0.078 -0.146 -0.087 0.006 0.007 0.003 0.006 0.007 8 6.786 1.860 -0.036 1.677 1.888 1.665 -0.088 -0.141 -0.070 0.007 0.006 0.005 0.007 0.006 9 6.775 1.817 -0.022 1.756 1.750 1.728 -0.103 -0.088 -0.089 0.005 0.007 0.004 0.004 0.008 10 6.774 1.868 -0.037 1.683 1.858 1.659 -0.086 -0.135 -0.068 0.007 0.007 0.005 0.007 0.005 11 6.804 1.845 -0.034 1.638 1.918 1.710 -0.072 -0.146 -0.085 0.006 0.006 0.004 0.006 0.008 12 6.733 1.738 0.021 1.768 1.743 1.646 -0.058 -0.079 -0.064 0.003 0.004 0.005 0.004 0.003 25 6.786 1.886 -0.052 1.752 1.729 1.753 -0.110 -0.106 -0.099 0.008 0.007 0.007 0.006 0.006 26 6.796 1.861 -0.042 1.733 1.747 1.764 -0.093 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 27 6.785 1.886 -0.052 1.747 1.728 1.755 -0.109 -0.106 -0.100 0.008 0.007 0.007 0.006 0.006 28 6.797 1.861 -0.042 1.732 1.749 1.764 -0.092 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.807 1.863 -0.045 1.782 1.738 1.738 -0.106 -0.105 -0.092 0.006 0.008 0.006 0.007 0.006 30 6.805 1.863 -0.046 1.749 1.740 1.774 -0.100 -0.103 -0.105 0.007 0.007 0.005 0.008 0.006 31 6.790 1.861 -0.041 1.727 1.772 1.735 -0.095 -0.109 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.813 1.865 -0.048 1.768 1.806 1.710 -0.110 -0.109 -0.101 0.007 0.006 0.006 0.006 0.008 33 6.790 1.861 -0.040 1.728 1.771 1.735 -0.095 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.811 1.866 -0.048 1.767 1.807 1.706 -0.109 -0.109 -0.101 0.007 0.006 0.006 0.006 0.008 35 6.795 1.864 -0.043 1.728 1.780 1.728 -0.095 -0.110 -0.091 0.006 0.007 0.006 0.008 0.006 36 6.767 1.904 -0.057 1.777 1.717 1.705 -0.104 -0.104 -0.107 0.007 0.006 0.008 0.006 0.007 49 6.814 1.856 -0.042 1.771 1.731 1.772 -0.104 -0.100 -0.104 0.007 0.007 0.006 0.007 0.007 50 6.815 1.855 -0.041 1.763 1.754 1.761 -0.104 -0.104 -0.103 0.007 0.007 0.006 0.007 0.006 51 6.835 1.856 -0.046 1.786 1.748 1.773 -0.110 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.767 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.007 0.006 53 6.835 1.856 -0.046 1.786 1.748 1.773 -0.109 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.766 1.754 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 55 6.807 1.856 -0.041 1.753 1.749 1.764 -0.100 -0.106 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.819 1.857 -0.043 1.769 1.748 1.768 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.807 1.856 -0.041 1.753 1.748 1.765 -0.100 -0.106 -0.101 0.006 0.007 0.006 0.007 0.007 58 6.818 1.857 -0.043 1.768 1.747 1.767 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.809 1.856 -0.041 1.750 1.758 1.761 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.819 1.854 -0.041 1.760 1.765 1.762 -0.103 -0.109 -0.102 0.007 0.007 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.769 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 1.769 1.745 1.770 -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 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.231 0.396 0.243 1.972 1.976 1.975 1.986 1.963 0.008 0.007 0.007 0.003 0.005 0.254 0.230 0.204 14 11.195 0.364 0.237 1.973 1.982 1.976 1.976 1.970 0.006 0.003 0.008 0.007 0.006 0.200 0.234 0.252 15 11.228 0.393 0.246 1.972 1.976 1.975 1.986 1.963 0.008 0.007 0.007 0.003 0.005 0.253 0.230 0.203 16 11.194 0.363 0.238 1.973 1.982 1.976 1.976 1.970 0.006 0.003 0.008 0.007 0.006 0.200 0.234 0.252 17 11.143 0.350 0.226 1.977 1.976 1.974 1.984 1.968 0.008 0.008 0.007 0.004 0.006 0.232 0.225 0.198 18 11.249 0.392 0.275 1.979 1.978 1.975 1.971 1.959 0.005 0.003 0.009 0.010 0.004 0.185 0.241 0.264 19 11.191 0.349 0.232 1.970 1.981 1.973 1.981 1.973 0.006 0.004 0.007 0.005 0.007 0.232 0.232 0.239 20 11.176 0.177 0.359 1.978 1.977 1.980 1.975 1.980 0.005 0.006 0.005 0.006 0.006 0.245 0.235 0.242 21 11.193 0.351 0.231 1.971 1.981 1.974 1.981 1.973 0.006 0.004 0.007 0.005 0.007 0.233 0.232 0.238 22 11.186 0.183 0.357 1.978 1.977 1.980 1.975 1.979 0.005 0.006 0.005 0.006 0.006 0.247 0.237 0.243 23 11.185 0.362 0.223 1.972 1.981 1.974 1.983 1.972 0.007 0.004 0.006 0.004 0.007 0.231 0.226 0.232 24 11.200 0.393 0.226 1.975 1.987 1.972 1.978 1.970 0.008 0.004 0.006 0.005 0.009 0.230 0.207 0.230 37 11.238 0.438 0.194 1.980 1.980 1.973 1.977 1.978 0.004 0.005 0.008 0.006 0.005 0.219 0.233 0.237 38 11.214 0.394 0.207 1.977 1.978 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.237 0.229 0.230 39 11.200 0.325 0.262 1.979 1.979 1.971 1.976 1.977 0.004 0.005 0.006 0.005 0.005 0.231 0.238 0.237 40 11.208 0.391 0.209 1.978 1.980 1.976 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.229 0.229 41 11.202 0.329 0.260 1.979 1.979 1.971 1.976 1.977 0.004 0.004 0.006 0.006 0.005 0.231 0.238 0.237 42 11.209 0.392 0.208 1.978 1.980 1.976 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.229 0.229 43 11.228 0.439 0.193 1.975 1.981 1.976 1.978 1.977 0.005 0.005 0.008 0.007 0.006 0.208 0.226 0.244 44 11.229 0.371 0.238 1.978 1.976 1.973 1.980 1.976 0.006 0.006 0.007 0.005 0.005 0.243 0.240 0.225 45 11.224 0.408 0.203 1.976 1.980 1.977 1.978 1.978 0.005 0.004 0.007 0.005 0.006 0.228 0.226 0.243 46 11.186 0.378 0.207 1.974 1.981 1.975 1.982 1.974 0.007 0.005 0.007 0.005 0.007 0.227 0.235 0.225 47 11.226 0.437 0.193 1.975 1.981 1.976 1.978 1.977 0.005 0.005 0.008 0.007 0.006 0.208 0.226 0.244 48 11.232 0.371 0.240 1.978 1.976 1.974 1.980 1.975 0.006 0.005 0.007 0.005 0.005 0.243 0.241 0.225 61 11.174 0.337 0.233 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.231 0.231 62 11.178 0.330 0.239 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 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 64 11.155 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.226 0.224 0.232 65 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 66 11.156 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.226 0.224 0.232 67 11.180 0.335 0.237 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.233 0.235 0.227 68 11.176 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.230 69 11.175 0.344 0.229 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 70 11.179 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.232 0.231 71 11.174 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.232 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 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 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 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 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 14. Mean atomic displacement = 0.0431 * Maximum dynamic memory allocated = 405 MB siesta: ============================== Begin CG move = 45 ============================== outcoor: Atomic coordinates (fractional): 0.48621294 0.44467898 0.37968500 2 1 O 0.48261923 0.91973423 0.38167753 2 2 O 0.98455986 0.16097964 0.37972700 2 3 O 1.01372498 0.65971447 0.38273551 2 4 O 0.65203571 0.16407257 0.37969477 2 5 O 0.62231169 0.65963549 0.38280886 2 6 O 0.81803581 0.43709047 0.38102184 2 7 O 0.81698052 0.90649255 0.38191475 2 8 O 0.14763058 0.44480483 0.37999296 2 9 O 0.15237670 0.91981227 0.38164923 2 10 O 0.31803595 0.18012763 0.37982748 2 11 O 0.31730573 0.63293739 0.40856462 2 12 O 0.66154726 0.32483207 0.37357155 3 13 Zn 0.64603541 0.84714695 0.36882954 3 14 Zn 0.96928933 0.32356181 0.37338344 3 15 Zn 0.99030679 0.84707902 0.36883647 3 16 Zn 0.31805618 0.34368960 0.36832309 3 17 Zn 0.31782906 0.86751008 0.36534725 3 18 Zn 0.47932236 0.08583813 0.37016416 3 19 Zn 0.61476308 0.52193859 0.34889104 3 20 Zn 0.15658925 0.08623775 0.37021093 3 21 Zn 0.02022892 0.52041971 0.34909792 3 22 Zn 0.81763124 0.07797111 0.37091688 3 23 Zn 0.81733303 0.60773111 0.38099983 3 24 Zn 0.64701325 0.35297605 0.32784180 2 25 O 0.65383829 0.83875404 0.32518314 2 26 O 0.98647643 0.35348693 0.32782407 2 27 O 0.98086402 0.83917575 0.32526201 2 28 O 0.31740970 0.33257873 0.32568350 2 29 O 0.31788112 0.83215642 0.32435850 2 30 O 0.48442672 0.08562160 0.32417377 2 31 O 0.49262732 0.58391004 0.31963719 2 32 O 0.15103882 0.08439683 0.32416970 2 33 O 0.14205946 0.58393245 0.32001966 2 34 O 0.81745104 0.09528848 0.32462938 2 35 O 0.81663857 0.58672290 0.33048509 2 36 O 0.81745652 0.41965903 0.30935192 3 37 Zn 0.81761427 0.92815581 0.31031583 3 38 Zn 0.15879202 0.41140269 0.30744465 3 39 Zn 0.15052396 0.91698710 0.30953828 3 40 Zn 0.47528978 0.40891837 0.30755002 3 41 Zn 0.48478024 0.91924114 0.30964370 3 42 Zn 0.64850511 0.16802394 0.30991436 3 43 Zn 0.65932819 0.68135807 0.30738460 3 44 Zn 0.31741749 0.16262549 0.30940511 3 45 Zn 0.31752092 0.66559298 0.30912378 3 46 Zn 0.98707513 0.16724059 0.31005108 3 47 Zn 0.97641763 0.68164487 0.30755493 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 0.16273371 0.58732232 0.39501036 1 133 Al 0.47479589 0.58882634 0.39497229 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 -5.2068 D Electric field for dipole correction = -0.000000 0.000000 0.001439 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.2827 -118089.0937 -118089.0937 0.0443 -4.0329 Dipole moment in unit cell = 0.0000 -0.0000 -5.8713 D Electric field for dipole correction = -0.000000 0.000000 0.001623 Ry/Bohr/e siesta: 2 -118089.3714 -118089.1143 -118089.1143 0.0323 -4.0630 Dipole moment in unit cell = 0.0000 -0.0000 -5.6130 D Electric field for dipole correction = -0.000000 0.000000 0.001551 Ry/Bohr/e siesta: 3 -118089.2359 -118089.1453 -118089.1453 0.0198 -4.0537 Dipole moment in unit cell = 0.0000 -0.0000 -5.5943 D Electric field for dipole correction = -0.000000 0.000000 0.001546 Ry/Bohr/e siesta: 4 -118089.2156 -118089.1622 -118089.1622 0.0124 -4.0535 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: 5 -118089.2167 -118089.1712 -118089.1712 0.0075 -4.0535 Dipole moment in unit cell = 0.0000 -0.0000 -5.3942 D Electric field for dipole correction = -0.000000 0.000000 0.001491 Ry/Bohr/e siesta: 6 -118089.2100 -118089.1889 -118089.1889 0.0026 -4.0586 Dipole moment in unit cell = 0.0000 -0.0000 -5.3836 D Electric field for dipole correction = -0.000000 0.000000 0.001488 Ry/Bohr/e siesta: 7 -118089.2101 -118089.1903 -118089.1903 0.0024 -4.0586 Dipole moment in unit cell = 0.0000 -0.0000 -5.5023 D Electric field for dipole correction = -0.000000 0.000000 0.001521 Ry/Bohr/e siesta: 8 -118089.2086 -118089.1960 -118089.1960 0.0018 -4.0441 Dipole moment in unit cell = 0.0000 -0.0000 -5.4959 D Electric field for dipole correction = -0.000000 0.000000 0.001519 Ry/Bohr/e siesta: 9 -118089.2086 -118089.1981 -118089.1981 0.0013 -4.0453 Dipole moment in unit cell = 0.0000 -0.0000 -5.4648 D Electric field for dipole correction = -0.000000 0.000000 0.001510 Ry/Bohr/e siesta: 10 -118089.2088 -118089.2026 -118089.2026 0.0005 -4.0500 Dipole moment in unit cell = 0.0000 -0.0000 -5.4639 D Electric field for dipole correction = -0.000000 0.000000 0.001510 Ry/Bohr/e siesta: E_KS(eV) = -118089.2056 siesta: Atomic forces (eV/Ang): 1 0.060587 0.395374 0.322012 2 -0.111593 -0.307099 0.088284 3 0.026606 0.364181 0.196957 4 0.056942 0.194564 0.114223 5 -0.241226 -0.337622 0.220528 6 0.066231 0.355305 0.051212 7 -0.141637 -0.458321 -0.109421 8 0.223343 -0.123895 -0.158459 9 0.078419 -0.005932 0.144525 10 0.327738 -0.269317 0.098231 11 0.021742 0.174950 -0.086536 12 0.416123 0.190777 -0.218640 13 0.087151 0.313771 0.223069 14 0.141950 -0.148383 -0.185960 15 0.120529 -0.345602 0.321689 16 -0.374873 -0.161840 -0.096640 17 -0.149229 -0.316954 -0.108769 18 -0.094219 -0.300746 0.074437 19 0.044439 0.741816 -0.137230 20 0.216084 0.237540 -0.258501 21 0.173906 0.581036 -0.204229 22 -0.296047 0.369516 -0.207798 23 -0.046209 -0.409771 -0.040957 24 0.218020 0.254826 0.193051 25 0.184822 -0.085597 -0.132869 26 -0.132851 -0.168349 -0.130259 27 -0.034032 -0.142428 -0.131599 28 0.140542 -0.247364 -0.126109 29 -0.142991 0.133568 -0.304063 30 0.009082 -0.267345 -0.174648 31 0.051473 -0.013800 -0.041530 32 0.095034 0.115519 -0.055304 33 -0.030240 -0.041637 -0.079467 34 -0.034734 0.233658 -0.144380 35 -0.001953 -0.063872 -0.133376 36 0.034614 0.059068 -0.298091 37 -0.064600 -0.007615 0.108534 38 -0.025698 0.228878 0.126254 39 0.250928 -0.132757 0.388223 40 -0.019174 0.251443 0.102321 41 -0.094020 0.187698 0.236262 42 0.055998 0.228916 0.047662 43 0.162757 0.425195 0.094465 44 -0.014029 0.063049 0.016922 45 -0.017184 0.134570 0.159107 46 0.026751 0.152415 0.137973 47 -0.141225 0.333008 0.114418 48 -0.059789 0.011253 0.004003 49 -0.000008 0.153536 0.836676 50 0.001184 -0.048097 0.608811 51 -0.011287 -0.068678 -0.287210 52 -0.029429 -0.089449 0.393398 53 0.004888 -0.088056 -0.241028 54 0.027159 -0.076152 0.417726 55 -0.013153 0.277101 0.883509 56 0.279864 -0.002324 0.408382 57 0.008094 0.272590 0.833293 58 -0.271539 -0.020148 0.388912 59 -0.000857 0.168385 0.628175 60 -0.018655 -0.078406 0.620415 61 -0.010871 0.030281 0.052041 62 -0.014475 0.061013 -0.303063 63 -0.020864 0.034288 0.038551 64 -0.115294 0.107781 0.040383 65 0.039851 0.033123 0.053459 66 0.138360 0.119597 0.015460 67 0.008013 -0.281773 -0.385139 68 0.006176 0.014694 -0.115186 69 0.038877 -0.257597 -0.283909 70 -0.008408 0.221059 -0.228910 71 -0.046678 -0.241037 -0.291243 72 0.003976 0.221293 -0.222252 73 0.001564 0.018764 -0.010315 74 0.000891 -0.017194 0.116764 75 0.011976 0.011796 -0.016825 76 0.035805 -0.012668 0.095638 77 -0.009098 0.009856 -0.019300 78 -0.031725 -0.015962 0.089369 79 -0.002470 0.051546 0.081441 80 0.000006 -0.023906 0.030359 81 -0.014222 0.056100 0.116740 82 -0.004174 -0.042160 0.064223 83 0.018910 0.055229 0.118369 84 0.005641 -0.043737 0.069014 85 0.006382 -0.011434 0.071496 86 0.010802 0.078075 0.017233 87 -0.001185 0.004126 0.089535 88 -0.002620 0.083790 0.061243 89 -0.007320 -0.012140 0.078587 90 -0.011156 0.077716 0.024543 91 0.012851 -0.028476 -0.160995 92 0.011710 -0.004067 -0.122600 93 -0.000721 -0.033405 -0.180456 94 0.000134 -0.005253 -0.124553 95 -0.013040 -0.030538 -0.166620 96 -0.012371 0.001266 -0.118662 97 0.000030 0.032666 0.159654 98 0.000779 0.008929 0.177975 99 -0.001766 0.035646 0.165658 100 -0.002441 0.011869 0.182101 101 0.002331 0.034289 0.164754 102 0.003276 0.011177 0.182157 103 0.002369 -0.014597 0.043015 104 0.002316 -0.024463 0.021701 105 0.000954 -0.015085 0.037093 106 0.001585 -0.024275 0.014128 107 -0.002946 -0.013932 0.038647 108 -0.002746 -0.023512 0.018137 109 -0.002120 -0.172155 -0.167058 110 -0.001367 -0.164016 -0.181718 111 0.002317 -0.171091 -0.167518 112 0.001498 -0.163261 -0.181492 113 -0.001282 -0.169085 -0.169386 114 -0.001056 -0.162976 -0.183750 115 0.001183 0.057274 -0.210198 116 0.000729 0.080225 -0.205117 117 -0.002143 0.056801 -0.208678 118 -0.002779 0.078438 -0.205853 119 0.000654 0.053916 -0.207902 120 0.000180 0.079708 -0.201995 121 0.000387 0.070700 -0.342671 122 0.000243 0.062236 -0.337609 123 0.000090 0.071510 -0.336497 124 0.000312 0.063395 -0.333917 125 -0.000583 0.070070 -0.350472 126 -0.000332 0.060928 -0.348889 127 0.000025 -0.029437 -0.205395 128 0.000028 -0.030928 -0.207474 129 0.000049 -0.030207 -0.210278 130 -0.000039 -0.031184 -0.209685 131 -0.000063 -0.028305 -0.197087 132 -0.000056 -0.029293 -0.195866 133 -0.491963 -0.295348 -0.430268 134 -0.274630 -0.601359 -0.247791 ---------------------------------------- Tot 0.258774 1.751264 -0.954539 ---------------------------------------- Max 0.883509 Res 0.190938 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.741816 constrained Stress-tensor-Voigt (kbar): -17.28 -15.71 -7.11 -0.12 0.66 -0.09 (Free)E + p*V (eV/cell) -118044.9786 Target enthalpy (eV/cell) -118089.2056 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 1.915 0.488 0.034 0.208 0.213 0.159 0.095 0.075 0.128 0.133 0.080 0.083 0.105 0.114 134 1.920 0.496 0.033 0.209 0.212 0.156 0.096 0.076 0.131 0.131 0.079 0.082 0.105 0.115 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.769 1.819 -0.023 1.739 1.759 1.727 -0.098 -0.090 -0.091 0.005 0.007 0.004 0.004 0.009 2 6.788 1.865 -0.038 1.683 1.871 1.668 -0.085 -0.138 -0.070 0.007 0.007 0.006 0.007 0.006 3 6.799 1.840 -0.031 1.621 1.933 1.707 -0.067 -0.147 -0.086 0.006 0.006 0.003 0.006 0.007 4 6.761 1.814 -0.020 1.776 1.758 1.675 -0.097 -0.089 -0.082 0.008 0.006 0.003 0.005 0.005 5 6.800 1.838 -0.030 1.617 1.933 1.712 -0.064 -0.147 -0.088 0.006 0.006 0.003 0.006 0.007 6 6.772 1.817 -0.023 1.781 1.757 1.687 -0.099 -0.088 -0.085 0.008 0.006 0.003 0.005 0.005 7 6.779 1.853 -0.036 1.640 1.920 1.689 -0.077 -0.145 -0.094 0.006 0.007 0.003 0.006 0.007 8 6.781 1.860 -0.035 1.677 1.891 1.659 -0.089 -0.142 -0.069 0.007 0.006 0.004 0.006 0.005 9 6.773 1.821 -0.024 1.749 1.755 1.726 -0.101 -0.089 -0.091 0.005 0.007 0.004 0.004 0.009 10 6.789 1.864 -0.038 1.685 1.872 1.666 -0.086 -0.138 -0.070 0.007 0.007 0.006 0.007 0.006 11 6.786 1.848 -0.032 1.628 1.915 1.703 -0.073 -0.146 -0.085 0.005 0.006 0.003 0.006 0.007 12 6.745 1.743 0.018 1.763 1.741 1.664 -0.058 -0.077 -0.069 0.004 0.004 0.005 0.004 0.003 25 6.784 1.886 -0.051 1.747 1.729 1.753 -0.109 -0.106 -0.099 0.008 0.007 0.007 0.006 0.006 26 6.790 1.861 -0.041 1.730 1.743 1.763 -0.093 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 27 6.785 1.886 -0.052 1.747 1.729 1.754 -0.109 -0.106 -0.099 0.008 0.007 0.007 0.006 0.006 28 6.792 1.861 -0.042 1.732 1.744 1.762 -0.093 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.797 1.862 -0.043 1.772 1.731 1.740 -0.104 -0.102 -0.093 0.006 0.008 0.006 0.007 0.006 30 6.800 1.863 -0.045 1.751 1.733 1.772 -0.102 -0.100 -0.103 0.006 0.007 0.005 0.008 0.006 31 6.790 1.862 -0.041 1.730 1.767 1.736 -0.095 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.810 1.865 -0.047 1.766 1.807 1.708 -0.109 -0.111 -0.101 0.007 0.006 0.006 0.005 0.008 33 6.788 1.862 -0.040 1.730 1.767 1.733 -0.095 -0.108 -0.092 0.006 0.007 0.006 0.007 0.006 34 6.813 1.866 -0.048 1.764 1.810 1.711 -0.108 -0.111 -0.102 0.007 0.006 0.006 0.005 0.008 35 6.786 1.864 -0.041 1.727 1.771 1.726 -0.094 -0.108 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.765 1.907 -0.057 1.780 1.718 1.699 -0.104 -0.104 -0.106 0.007 0.006 0.008 0.006 0.007 49 6.817 1.856 -0.043 1.771 1.733 1.774 -0.104 -0.100 -0.105 0.007 0.007 0.006 0.008 0.007 50 6.816 1.855 -0.042 1.763 1.756 1.760 -0.104 -0.105 -0.102 0.007 0.008 0.006 0.007 0.006 51 6.837 1.856 -0.046 1.785 1.750 1.775 -0.110 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.822 1.855 -0.042 1.769 1.755 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.836 1.856 -0.046 1.784 1.751 1.773 -0.109 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.821 1.855 -0.042 1.768 1.755 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.807 1.856 -0.041 1.751 1.751 1.763 -0.100 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.824 1.858 -0.044 1.773 1.748 1.770 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.807 1.856 -0.041 1.751 1.751 1.764 -0.100 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 58 6.823 1.858 -0.044 1.773 1.746 1.771 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.752 1.761 1.762 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.820 1.854 -0.041 1.763 1.762 1.763 -0.104 -0.109 -0.103 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.222 0.398 0.238 1.975 1.977 1.974 1.988 1.961 0.009 0.006 0.007 0.003 0.005 0.251 0.228 0.202 14 11.191 0.360 0.240 1.973 1.982 1.975 1.976 1.969 0.006 0.003 0.008 0.008 0.006 0.198 0.236 0.251 15 11.223 0.404 0.236 1.973 1.977 1.974 1.988 1.963 0.009 0.007 0.007 0.003 0.005 0.250 0.226 0.200 16 11.190 0.362 0.238 1.973 1.982 1.975 1.976 1.970 0.006 0.003 0.008 0.007 0.006 0.199 0.235 0.250 17 11.162 0.376 0.214 1.977 1.977 1.975 1.983 1.970 0.008 0.007 0.008 0.004 0.007 0.231 0.227 0.198 18 11.236 0.381 0.277 1.978 1.979 1.975 1.971 1.959 0.004 0.003 0.009 0.010 0.004 0.184 0.242 0.261 19 11.194 0.356 0.229 1.971 1.980 1.973 1.982 1.972 0.006 0.004 0.007 0.004 0.007 0.231 0.232 0.238 20 11.168 0.172 0.358 1.979 1.978 1.981 1.975 1.979 0.005 0.006 0.004 0.006 0.006 0.243 0.231 0.243 21 11.190 0.350 0.231 1.971 1.980 1.973 1.981 1.972 0.006 0.004 0.007 0.005 0.007 0.231 0.233 0.238 22 11.165 0.169 0.359 1.979 1.978 1.981 1.976 1.979 0.005 0.006 0.004 0.006 0.006 0.244 0.232 0.242 23 11.182 0.356 0.226 1.972 1.982 1.973 1.982 1.971 0.007 0.004 0.006 0.004 0.007 0.230 0.229 0.232 24 11.195 0.395 0.227 1.974 1.987 1.970 1.978 1.970 0.008 0.004 0.006 0.005 0.009 0.228 0.204 0.230 37 11.240 0.434 0.198 1.980 1.980 1.973 1.976 1.979 0.004 0.005 0.008 0.006 0.005 0.221 0.232 0.240 38 11.215 0.398 0.205 1.977 1.978 1.976 1.980 1.977 0.005 0.005 0.007 0.005 0.005 0.239 0.227 0.230 39 11.205 0.337 0.252 1.979 1.980 1.970 1.978 1.977 0.004 0.005 0.006 0.005 0.005 0.232 0.236 0.238 40 11.209 0.387 0.212 1.978 1.980 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.237 0.229 0.230 41 11.204 0.334 0.254 1.979 1.979 1.971 1.977 1.977 0.004 0.005 0.006 0.005 0.005 0.232 0.236 0.240 42 11.209 0.389 0.211 1.978 1.979 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.236 0.229 0.230 43 11.228 0.437 0.192 1.975 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.211 0.225 0.245 44 11.236 0.382 0.234 1.979 1.976 1.972 1.980 1.976 0.005 0.006 0.007 0.005 0.004 0.243 0.239 0.225 45 11.218 0.402 0.205 1.977 1.980 1.977 1.978 1.977 0.005 0.004 0.007 0.005 0.005 0.229 0.225 0.242 46 11.203 0.399 0.197 1.975 1.981 1.975 1.982 1.975 0.007 0.005 0.007 0.005 0.007 0.227 0.236 0.225 47 11.228 0.439 0.192 1.975 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.210 0.225 0.245 48 11.236 0.383 0.234 1.979 1.976 1.972 1.981 1.976 0.005 0.006 0.007 0.005 0.004 0.243 0.239 0.225 61 11.174 0.337 0.232 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.175 0.326 0.241 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.234 0.232 63 11.173 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 64 11.156 0.320 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.225 0.231 65 11.173 0.335 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 66 11.158 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.226 0.232 67 11.177 0.335 0.236 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.233 0.234 0.226 68 11.175 0.345 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.230 69 11.175 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 70 11.178 0.343 0.231 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.231 71 11.175 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 72 11.178 0.343 0.231 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 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 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 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 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 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 = 407 MB siesta: ============================== Begin CG move = 46 ============================== outcoor: Atomic coordinates (fractional): 0.48538193 0.44528468 0.37970417 2 1 O 0.48267579 0.91977922 0.38174120 2 2 O 0.98464851 0.16134605 0.37967619 2 3 O 1.01368507 0.65978451 0.38272914 2 4 O 0.65173339 0.16410866 0.37964856 2 5 O 0.62250281 0.65963621 0.38279318 2 6 O 0.81799327 0.43668195 0.38110468 2 7 O 0.81708359 0.90668326 0.38192697 2 8 O 0.14866514 0.44507832 0.38004010 2 9 O 0.15242119 0.91986455 0.38171619 2 10 O 0.31806753 0.18016128 0.37976530 2 11 O 0.31737044 0.63272279 0.40873913 2 12 O 0.66196637 0.32504452 0.37342976 3 13 Zn 0.64621485 0.84708517 0.36884319 3 14 Zn 0.96917333 0.32368335 0.37325503 3 15 Zn 0.98993972 0.84713766 0.36884619 3 16 Zn 0.31785364 0.34331642 0.36838780 3 17 Zn 0.31782516 0.86762680 0.36538941 3 18 Zn 0.47908936 0.08626575 0.37012758 3 19 Zn 0.61374612 0.52175657 0.34886143 3 20 Zn 0.15688220 0.08661481 0.37015664 3 21 Zn 0.02094296 0.52042266 0.34903019 3 22 Zn 0.81758822 0.07786183 0.37088532 3 23 Zn 0.81747118 0.60792061 0.38080202 3 24 Zn 0.64691885 0.35299895 0.32783252 2 25 O 0.65376955 0.83857114 0.32520020 2 26 O 0.98657924 0.35338127 0.32783475 2 27 O 0.98094591 0.83894417 0.32527052 2 28 O 0.31716090 0.33294056 0.32573749 2 29 O 0.31785989 0.83169132 0.32437757 2 30 O 0.48437312 0.08546298 0.32416277 2 31 O 0.49251093 0.58399245 0.31957785 2 32 O 0.15108207 0.08430076 0.32416155 2 33 O 0.14210370 0.58409641 0.31991497 2 34 O 0.81747228 0.09500060 0.32458688 2 35 O 0.81644794 0.58671421 0.33049854 2 36 O 0.81738152 0.41975369 0.30940563 3 37 Zn 0.81758101 0.92803677 0.31033080 3 38 Zn 0.15904273 0.41090223 0.30745192 3 39 Zn 0.15059171 0.91685930 0.30959576 3 40 Zn 0.47505000 0.40860492 0.30754408 3 41 Zn 0.48472796 0.91897131 0.30969857 3 42 Zn 0.64863640 0.16772999 0.30991518 3 43 Zn 0.65937827 0.68128527 0.30746709 3 44 Zn 0.31742891 0.16291673 0.30946490 3 45 Zn 0.31757895 0.66573930 0.30915864 3 46 Zn 0.98693685 0.16699983 0.31004956 3 47 Zn 0.97627258 0.68153867 0.30765464 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 0.16255504 0.58735679 0.39509258 1 133 Al 0.47474272 0.58883435 0.39505561 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 -5.4464 D Electric field for dipole correction = -0.000000 0.000000 0.001505 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.2158 -118089.2082 -118089.2082 0.0192 -4.0689 Dipole moment in unit cell = 0.0000 -0.0000 -5.7091 D Electric field for dipole correction = -0.000000 0.000000 0.001578 Ry/Bohr/e siesta: 2 -118089.2169 -118089.2102 -118089.2102 0.0043 -4.0285 Dipole moment in unit cell = 0.0000 -0.0000 -5.6059 D Electric field for dipole correction = -0.000000 0.000000 0.001549 Ry/Bohr/e siesta: 3 -118089.2141 -118089.2103 -118089.2103 0.0069 -4.0440 Dipole moment in unit cell = 0.0000 -0.0000 -5.4517 D Electric field for dipole correction = -0.000000 0.000000 0.001507 Ry/Bohr/e siesta: 4 -118089.2146 -118089.2130 -118089.2130 0.0017 -4.0610 Dipole moment in unit cell = 0.0000 -0.0000 -5.4385 D Electric field for dipole correction = -0.000000 0.000000 0.001503 Ry/Bohr/e siesta: 5 -118089.2147 -118089.2132 -118089.2132 0.0017 -4.0626 Dipole moment in unit cell = 0.0000 -0.0000 -5.4914 D Electric field for dipole correction = -0.000000 0.000000 0.001518 Ry/Bohr/e siesta: 6 -118089.2140 -118089.2134 -118089.2134 0.0005 -4.0578 Dipole moment in unit cell = 0.0000 -0.0000 -5.4885 D Electric field for dipole correction = -0.000000 0.000000 0.001517 Ry/Bohr/e siesta: 7 -118089.2141 -118089.2136 -118089.2136 0.0003 -4.0586 Dipole moment in unit cell = 0.0000 -0.0000 -5.4854 D Electric field for dipole correction = -0.000000 0.000000 0.001516 Ry/Bohr/e siesta: E_KS(eV) = -118089.2137 siesta: Atomic forces (eV/Ang): 1 0.126062 0.304416 0.264823 2 -0.097788 -0.276595 0.051410 3 0.012186 0.287946 0.182475 4 0.072843 0.175679 0.108533 5 -0.185695 -0.288213 0.202697 6 0.015761 0.330486 0.061027 7 -0.128120 -0.351087 -0.105181 8 0.183935 -0.120711 -0.147080 9 -0.008971 -0.030014 0.089207 10 0.277011 -0.246042 0.057764 11 0.014007 0.153784 -0.047327 12 0.357307 0.198572 -0.226018 13 0.023836 0.254071 0.267701 14 0.112356 -0.129705 -0.159595 15 0.116652 -0.305109 0.319917 16 -0.294999 -0.154280 -0.084399 17 -0.111593 -0.252188 -0.095426 18 -0.086563 -0.306011 0.072476 19 0.059986 0.622888 -0.125917 20 0.126184 0.276735 -0.212581 21 0.127970 0.471001 -0.179844 22 -0.203719 0.356554 -0.133511 23 -0.035904 -0.338912 -0.022336 24 0.172862 0.150158 0.144922 25 0.177680 -0.093059 -0.129594 26 -0.116330 -0.135284 -0.113890 27 -0.044542 -0.129840 -0.137159 28 0.122463 -0.200284 -0.108309 29 -0.101502 0.083138 -0.288448 30 0.010041 -0.203671 -0.144778 31 0.048528 0.001318 -0.042407 32 0.096778 0.087504 -0.059340 33 -0.028114 -0.028867 -0.076112 34 -0.037648 0.181019 -0.127911 35 -0.004713 -0.049674 -0.108867 36 0.049655 0.052791 -0.281526 37 -0.047138 -0.008333 0.062517 38 -0.018712 0.195292 0.112258 39 0.196071 -0.012512 0.344339 40 -0.018309 0.224944 0.061895 41 -0.067828 0.202319 0.218167 42 0.049375 0.227079 0.008190 43 0.140555 0.400425 0.077847 44 -0.015736 0.057477 -0.069139 45 -0.014072 0.089055 0.121417 46 0.011794 0.126226 0.094358 47 -0.123471 0.308423 0.098637 48 -0.060153 0.010204 -0.092947 49 -0.000650 0.148675 0.859162 50 0.000390 -0.044096 0.617827 51 -0.010522 -0.076814 -0.272419 52 -0.029780 -0.085662 0.414580 53 0.003555 -0.095921 -0.230159 54 0.028209 -0.074108 0.437737 55 -0.012201 0.276588 0.891396 56 0.281465 -0.000221 0.433895 57 0.007030 0.271711 0.840930 58 -0.276827 -0.017005 0.416170 59 -0.000672 0.174915 0.647207 60 -0.016366 -0.077830 0.618626 61 -0.010768 0.026780 0.048396 62 -0.012154 0.068358 -0.297890 63 -0.023437 0.028674 0.040532 64 -0.115247 0.116961 0.046292 65 0.042301 0.027392 0.054563 66 0.135947 0.127876 0.025558 67 0.006337 -0.281536 -0.393265 68 0.005457 0.010592 -0.112765 69 0.037226 -0.253134 -0.283786 70 -0.005507 0.211996 -0.223543 71 -0.043349 -0.238105 -0.291808 72 0.001757 0.214531 -0.219096 73 0.001473 0.019897 -0.008306 74 0.000458 -0.018946 0.113237 75 0.012327 0.013073 -0.015695 76 0.035948 -0.014820 0.093947 77 -0.009319 0.011258 -0.018322 78 -0.031455 -0.017940 0.086824 79 -0.002144 0.050764 0.082162 80 0.000117 -0.022488 0.028006 81 -0.014322 0.054628 0.117798 82 -0.004567 -0.040251 0.062173 83 0.018575 0.053901 0.120009 84 0.005937 -0.042160 0.067458 85 0.006722 -0.011231 0.070568 86 0.010592 0.077770 0.019591 87 -0.001289 0.004300 0.089177 88 -0.002896 0.083834 0.063133 89 -0.007557 -0.012085 0.077599 90 -0.010675 0.077369 0.026380 91 0.012907 -0.026770 -0.160984 92 0.011811 -0.005683 -0.122007 93 -0.000526 -0.031304 -0.180331 94 0.000332 -0.007081 -0.124483 95 -0.013303 -0.029024 -0.166993 96 -0.012664 -0.000340 -0.118180 97 0.000074 0.032696 0.159908 98 0.000855 0.008899 0.177121 99 -0.001856 0.035647 0.165988 100 -0.002418 0.011901 0.181154 101 0.002354 0.034333 0.165206 102 0.003194 0.011227 0.181307 103 0.002323 -0.015167 0.042814 104 0.002263 -0.023914 0.021410 105 0.000996 -0.015576 0.036964 106 0.001660 -0.023792 0.013812 107 -0.002948 -0.014455 0.038418 108 -0.002762 -0.023002 0.017753 109 -0.002181 -0.172501 -0.167214 110 -0.001371 -0.163733 -0.181358 111 0.002343 -0.171456 -0.167656 112 0.001455 -0.163008 -0.181073 113 -0.001239 -0.169421 -0.169594 114 -0.001012 -0.162722 -0.183272 115 0.001198 0.057594 -0.210210 116 0.000776 0.079974 -0.204870 117 -0.002119 0.057129 -0.208741 118 -0.002797 0.078205 -0.205656 119 0.000614 0.054195 -0.207871 120 0.000147 0.079505 -0.201753 121 0.000403 0.070608 -0.342638 122 0.000234 0.062294 -0.337763 123 0.000086 0.071410 -0.336485 124 0.000294 0.063466 -0.334060 125 -0.000604 0.069998 -0.350472 126 -0.000322 0.061002 -0.349068 127 0.000028 -0.029450 -0.205328 128 0.000027 -0.030903 -0.207439 129 0.000049 -0.030221 -0.210212 130 -0.000040 -0.031158 -0.209648 131 -0.000063 -0.028319 -0.197021 132 -0.000054 -0.029270 -0.195832 133 -0.405398 -0.243471 -0.396680 134 -0.249368 -0.510338 -0.239286 ---------------------------------------- Tot 0.193773 1.684606 -1.025511 ---------------------------------------- Max 0.891396 Res 0.179617 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.622888 constrained Stress-tensor-Voigt (kbar): -17.29 -15.78 -7.06 -0.08 0.64 -0.08 (Free)E + p*V (eV/cell) -118044.9523 Target enthalpy (eV/cell) -118089.2137 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 1.915 0.488 0.034 0.208 0.213 0.159 0.095 0.075 0.128 0.133 0.080 0.083 0.104 0.114 134 1.919 0.495 0.033 0.209 0.212 0.156 0.095 0.076 0.131 0.131 0.079 0.083 0.105 0.115 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.770 1.819 -0.023 1.742 1.758 1.727 -0.099 -0.090 -0.091 0.005 0.007 0.004 0.004 0.009 2 6.786 1.865 -0.038 1.683 1.870 1.667 -0.086 -0.137 -0.070 0.007 0.007 0.006 0.007 0.006 3 6.798 1.840 -0.031 1.622 1.932 1.706 -0.067 -0.147 -0.086 0.006 0.006 0.003 0.006 0.007 4 6.760 1.814 -0.020 1.776 1.758 1.675 -0.097 -0.089 -0.082 0.008 0.006 0.003 0.005 0.005 5 6.799 1.839 -0.030 1.618 1.933 1.711 -0.064 -0.147 -0.088 0.006 0.006 0.003 0.006 0.007 6 6.771 1.816 -0.023 1.780 1.757 1.685 -0.098 -0.089 -0.085 0.008 0.006 0.003 0.005 0.005 7 6.778 1.853 -0.035 1.641 1.920 1.686 -0.077 -0.145 -0.093 0.006 0.007 0.003 0.006 0.007 8 6.781 1.860 -0.035 1.677 1.891 1.660 -0.089 -0.141 -0.069 0.007 0.006 0.004 0.006 0.005 9 6.774 1.820 -0.024 1.750 1.754 1.727 -0.102 -0.089 -0.091 0.005 0.007 0.004 0.004 0.009 10 6.787 1.865 -0.038 1.685 1.870 1.665 -0.086 -0.137 -0.069 0.007 0.007 0.006 0.007 0.006 11 6.788 1.848 -0.032 1.630 1.916 1.704 -0.073 -0.146 -0.085 0.005 0.006 0.003 0.006 0.007 12 6.743 1.743 0.018 1.764 1.741 1.662 -0.058 -0.077 -0.069 0.003 0.004 0.005 0.004 0.003 25 6.784 1.886 -0.051 1.748 1.729 1.753 -0.109 -0.106 -0.099 0.008 0.007 0.007 0.006 0.006 26 6.791 1.861 -0.041 1.731 1.743 1.763 -0.093 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 27 6.785 1.886 -0.052 1.747 1.729 1.754 -0.109 -0.106 -0.099 0.008 0.007 0.007 0.006 0.006 28 6.793 1.861 -0.042 1.732 1.745 1.763 -0.093 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.798 1.862 -0.043 1.773 1.732 1.740 -0.104 -0.103 -0.093 0.006 0.008 0.006 0.007 0.006 30 6.801 1.863 -0.045 1.751 1.733 1.772 -0.102 -0.101 -0.104 0.006 0.007 0.005 0.008 0.006 31 6.790 1.862 -0.041 1.730 1.768 1.736 -0.095 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.810 1.865 -0.047 1.767 1.807 1.708 -0.109 -0.110 -0.101 0.007 0.006 0.006 0.005 0.008 33 6.788 1.861 -0.040 1.730 1.768 1.733 -0.095 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.812 1.866 -0.048 1.764 1.810 1.711 -0.108 -0.111 -0.102 0.007 0.006 0.006 0.005 0.008 35 6.787 1.864 -0.041 1.727 1.772 1.726 -0.094 -0.108 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.765 1.906 -0.057 1.779 1.717 1.700 -0.104 -0.104 -0.106 0.007 0.006 0.008 0.006 0.007 49 6.816 1.856 -0.042 1.771 1.733 1.774 -0.104 -0.100 -0.105 0.007 0.007 0.006 0.008 0.007 50 6.815 1.855 -0.042 1.763 1.756 1.760 -0.104 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.837 1.856 -0.046 1.785 1.750 1.774 -0.110 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.821 1.855 -0.042 1.768 1.755 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.836 1.856 -0.046 1.784 1.751 1.773 -0.109 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.821 1.855 -0.042 1.768 1.755 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.807 1.856 -0.041 1.751 1.751 1.764 -0.100 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.823 1.858 -0.044 1.772 1.748 1.770 -0.106 -0.105 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.807 1.856 -0.041 1.752 1.750 1.764 -0.100 -0.106 -0.101 0.006 0.007 0.006 0.007 0.007 58 6.822 1.857 -0.044 1.772 1.746 1.770 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.812 1.856 -0.041 1.752 1.761 1.762 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.820 1.854 -0.041 1.762 1.763 1.763 -0.104 -0.109 -0.103 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.773 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 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 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.223 0.397 0.238 1.974 1.977 1.974 1.988 1.962 0.009 0.006 0.007 0.003 0.005 0.251 0.229 0.202 14 11.192 0.360 0.240 1.973 1.982 1.975 1.976 1.969 0.006 0.003 0.008 0.008 0.006 0.198 0.236 0.251 15 11.223 0.403 0.237 1.973 1.977 1.974 1.988 1.963 0.009 0.007 0.007 0.003 0.005 0.250 0.227 0.200 16 11.191 0.362 0.238 1.973 1.982 1.975 1.976 1.970 0.006 0.003 0.008 0.007 0.006 0.199 0.234 0.251 17 11.159 0.372 0.215 1.977 1.977 1.975 1.983 1.969 0.008 0.008 0.008 0.004 0.007 0.231 0.227 0.198 18 11.237 0.382 0.277 1.978 1.979 1.975 1.971 1.959 0.004 0.003 0.009 0.010 0.004 0.184 0.242 0.261 19 11.193 0.355 0.229 1.971 1.980 1.973 1.982 1.972 0.006 0.004 0.007 0.004 0.007 0.231 0.232 0.238 20 11.169 0.173 0.358 1.979 1.978 1.981 1.975 1.979 0.005 0.006 0.004 0.006 0.006 0.244 0.232 0.243 21 11.190 0.350 0.231 1.971 1.981 1.973 1.981 1.972 0.006 0.004 0.007 0.005 0.007 0.231 0.233 0.238 22 11.168 0.172 0.358 1.979 1.978 1.981 1.976 1.979 0.005 0.006 0.004 0.006 0.006 0.244 0.233 0.242 23 11.182 0.356 0.226 1.972 1.982 1.973 1.983 1.971 0.007 0.004 0.006 0.004 0.007 0.230 0.228 0.232 24 11.196 0.395 0.227 1.974 1.987 1.971 1.978 1.970 0.008 0.004 0.006 0.005 0.009 0.228 0.204 0.230 37 11.240 0.435 0.197 1.980 1.980 1.973 1.977 1.979 0.004 0.005 0.008 0.006 0.005 0.220 0.232 0.239 38 11.215 0.398 0.205 1.977 1.978 1.976 1.980 1.977 0.005 0.005 0.007 0.005 0.005 0.239 0.228 0.230 39 11.204 0.336 0.253 1.979 1.980 1.970 1.977 1.977 0.004 0.005 0.006 0.005 0.005 0.232 0.236 0.238 40 11.209 0.388 0.211 1.978 1.980 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.236 0.229 0.230 41 11.204 0.334 0.255 1.979 1.979 1.971 1.977 1.977 0.004 0.005 0.006 0.005 0.005 0.232 0.236 0.239 42 11.209 0.389 0.210 1.978 1.979 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.236 0.229 0.230 43 11.228 0.438 0.192 1.975 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.211 0.225 0.245 44 11.235 0.380 0.235 1.979 1.976 1.972 1.980 1.976 0.006 0.006 0.007 0.005 0.004 0.243 0.239 0.225 45 11.219 0.403 0.204 1.976 1.980 1.977 1.978 1.977 0.005 0.004 0.007 0.005 0.005 0.229 0.225 0.242 46 11.201 0.396 0.198 1.975 1.981 1.975 1.982 1.975 0.007 0.005 0.007 0.005 0.007 0.227 0.236 0.225 47 11.228 0.439 0.192 1.975 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.007 0.006 0.210 0.225 0.245 48 11.235 0.381 0.234 1.979 1.976 1.973 1.981 1.976 0.005 0.006 0.007 0.005 0.004 0.243 0.239 0.225 61 11.174 0.337 0.232 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.231 62 11.175 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 0.232 63 11.173 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 64 11.156 0.320 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.225 0.231 65 11.173 0.335 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 66 11.157 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.225 0.232 67 11.177 0.335 0.237 1.977 1.981 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.233 0.234 0.226 68 11.175 0.345 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.230 69 11.175 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 70 11.178 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.231 71 11.175 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.225 72 11.178 0.343 0.231 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 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 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 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 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 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 = 0.0372 * Maximum dynamic memory allocated = 408 MB siesta: ============================== Begin CG move = 47 ============================== outcoor: Atomic coordinates (fractional): 0.49040854 0.44383149 0.37993877 2 1 O 0.48177901 0.91806010 0.38148066 2 2 O 0.98427170 0.16102590 0.38016467 2 3 O 1.01434178 0.66037293 0.38289791 2 4 O 0.65212227 0.16237241 0.38013895 2 5 O 0.62162502 0.66141216 0.38294988 2 6 O 0.81741381 0.43687712 0.38054967 2 7 O 0.81770100 0.90505953 0.38167991 2 8 O 0.14332732 0.44352035 0.37991144 2 9 O 0.15391643 0.91827273 0.38144684 2 10 O 0.31799338 0.18081760 0.38002338 2 11 O 0.31926172 0.63488775 0.40756445 2 12 O 0.65997482 0.32532798 0.37448976 3 13 Zn 0.64599732 0.84670216 0.36857312 3 14 Zn 0.97049091 0.32141982 0.37431229 3 15 Zn 0.98997956 0.84600750 0.36869060 3 16 Zn 0.31819383 0.34386372 0.36793763 3 17 Zn 0.31730683 0.86538307 0.36526513 3 18 Zn 0.48065191 0.08743668 0.37015628 3 19 Zn 0.61972286 0.52417607 0.34874571 3 20 Zn 0.15618223 0.08722598 0.37020806 3 21 Zn 0.01603070 0.52232757 0.34920837 3 22 Zn 0.81758463 0.07659476 0.37101839 3 23 Zn 0.81784069 0.60776170 0.38199392 3 24 Zn 0.64850562 0.35238091 0.32771717 2 25 O 0.65339719 0.83877644 0.32497011 2 26 O 0.98577738 0.35322155 0.32760805 2 27 O 0.98128928 0.83904801 0.32509111 2 28 O 0.31780006 0.33154092 0.32509972 2 29 O 0.31803072 0.83296917 0.32409846 2 30 O 0.48494850 0.08627992 0.32416568 2 31 O 0.49370694 0.58404290 0.31980631 2 32 O 0.15068643 0.08463579 0.32410763 2 33 O 0.14164375 0.58423404 0.32028893 2 34 O 0.81733450 0.09620290 0.32466721 2 35 O 0.81772997 0.58704284 0.33007643 2 36 O 0.81747136 0.41922552 0.30920991 3 37 Zn 0.81763449 0.92969613 0.31039532 3 38 Zn 0.15898184 0.41338998 0.30784709 3 39 Zn 0.15013195 0.91872309 0.30937999 3 40 Zn 0.47585249 0.41129469 0.30784830 3 41 Zn 0.48530187 0.92157174 0.30942869 3 42 Zn 0.64884007 0.17138698 0.31000872 3 43 Zn 0.65902475 0.68196647 0.30695911 3 44 Zn 0.31728314 0.16190931 0.30931207 3 45 Zn 0.31735601 0.66567197 0.30909909 3 46 Zn 0.98687511 0.16988988 0.31018116 3 47 Zn 0.97663913 0.68213584 0.30702889 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 0.16094657 0.58586972 0.39417478 1 133 Al 0.47346362 0.58604538 0.39432977 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 -4.9329 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 -118089.4448 -118089.2227 -118089.2227 0.0332 -4.1021 Dipole moment in unit cell = 0.0000 -0.0000 -6.8800 D Electric field for dipole correction = -0.000000 0.000000 0.001902 Ry/Bohr/e siesta: 2 -118089.5319 -118089.3174 -118089.3174 0.0372 -3.9017 Dipole moment in unit cell = 0.0000 -0.0000 -5.9661 D Electric field for dipole correction = -0.000000 0.000000 0.001649 Ry/Bohr/e siesta: 3 -118089.4107 -118089.3036 -118089.3038 0.0148 -3.9946 Dipole moment in unit cell = 0.0000 -0.0000 -5.8316 D Electric field for dipole correction = -0.000000 0.000000 0.001612 Ry/Bohr/e siesta: 4 -118089.4079 -118089.3215 -118089.3215 0.0133 -4.0113 Dipole moment in unit cell = 0.0000 -0.0000 -5.1785 D Electric field for dipole correction = -0.000000 0.000000 0.001431 Ry/Bohr/e siesta: 5 -118089.4039 -118089.3599 -118089.3599 0.0068 -4.0891 Dipole moment in unit cell = 0.0000 -0.0000 -5.2516 D Electric field for dipole correction = -0.000000 0.000000 0.001452 Ry/Bohr/e siesta: 6 -118089.3993 -118089.3714 -118089.3714 0.0040 -4.0761 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 -118089.3975 -118089.3808 -118089.3808 0.0043 -4.0598 Dipole moment in unit cell = 0.0000 -0.0000 -5.3161 D Electric field for dipole correction = -0.000000 0.000000 0.001469 Ry/Bohr/e siesta: 8 -118089.3968 -118089.3871 -118089.3871 0.0009 -4.0658 Dipole moment in unit cell = 0.0000 -0.0000 -5.3272 D Electric field for dipole correction = -0.000000 0.000000 0.001472 Ry/Bohr/e siesta: 9 -118089.3967 -118089.3875 -118089.3875 0.0009 -4.0643 Dipole moment in unit cell = 0.0000 -0.0000 -5.3319 D Electric field for dipole correction = -0.000000 0.000000 0.001474 Ry/Bohr/e siesta: 10 -118089.3965 -118089.3923 -118089.3923 0.0004 -4.0654 Dipole moment in unit cell = 0.0000 -0.0000 -5.3309 D Electric field for dipole correction = -0.000000 0.000000 0.001473 Ry/Bohr/e siesta: E_KS(eV) = -118089.3926 siesta: Atomic forces (eV/Ang): 1 -0.178032 -0.144977 0.032518 2 0.037938 0.071793 -0.001544 3 -0.008170 -0.173292 0.243427 4 -0.351087 0.279974 0.023972 5 -0.011461 0.167000 0.196272 6 0.127917 -0.004897 0.055529 7 0.021052 -0.334602 -0.078453 8 0.073719 -0.080902 -0.104088 9 0.273437 -0.241360 0.076152 10 -0.148283 0.036177 0.080259 11 0.036408 0.220722 -0.139201 12 -0.676124 -0.162103 -0.450265 13 0.214620 -0.027321 -0.120636 14 0.036696 -0.052228 -0.239062 15 0.060509 0.201940 -0.174341 16 -0.072915 0.077819 -0.185215 17 -0.132689 -0.347328 -0.119659 18 0.175174 -0.122273 -0.030036 19 -0.131289 0.141292 -0.112606 20 0.296809 -0.112305 -0.178311 21 0.221288 0.176791 -0.179709 22 -0.389279 0.057322 -0.482282 23 0.005063 -0.224407 -0.051957 24 -0.059365 0.299220 0.446199 25 0.025590 -0.024464 -0.027349 26 -0.068051 -0.136113 -0.167765 27 0.075973 -0.116450 0.000183 28 0.087676 -0.222253 -0.149764 29 -0.127268 0.249509 -0.035427 30 0.014213 -0.293751 -0.228728 31 0.100514 0.122786 -0.008564 32 0.002258 0.207541 -0.002719 33 -0.091241 0.088406 0.002722 34 -0.028809 0.310250 -0.056083 35 0.010427 -0.047127 -0.091953 36 -0.009699 0.032875 -0.209150 37 -0.012115 0.016804 0.126744 38 -0.026603 0.042099 0.155198 39 0.177136 -0.464754 0.074900 40 0.035930 0.233469 0.226374 41 -0.074768 -0.054263 0.030675 42 -0.019807 -0.183537 0.202419 43 0.126663 0.143913 0.126543 44 0.016494 0.077229 0.276538 45 0.021572 0.224507 0.136383 46 0.072577 0.263748 0.170076 47 -0.134911 0.362331 0.146898 48 -0.033505 0.007151 0.377270 49 -0.006339 0.173933 0.765984 50 0.002399 -0.060468 0.614839 51 -0.007017 -0.041947 -0.119135 52 -0.032858 -0.090317 0.322216 53 0.009919 -0.063893 -0.129592 54 0.030356 -0.073161 0.334303 55 -0.009697 0.288670 0.883440 56 0.276263 -0.018305 0.272748 57 0.004211 0.275479 0.836923 58 -0.262073 -0.037011 0.212159 59 -0.000468 0.136159 0.601763 60 -0.016496 -0.091764 0.638988 61 -0.007920 0.039080 0.065336 62 -0.017898 0.021757 -0.329287 63 -0.011391 0.056140 0.034281 64 -0.133461 0.065852 0.010361 65 0.027469 0.053600 0.050819 66 0.159731 0.065240 -0.011970 67 0.000061 -0.266496 -0.336358 68 0.004683 0.024998 -0.104289 69 0.068368 -0.258670 -0.267510 70 -0.015462 0.265896 -0.242085 71 -0.066869 -0.243777 -0.288164 72 0.013373 0.260147 -0.232117 73 0.000779 0.014772 -0.018008 74 0.001135 -0.009040 0.132323 75 0.012196 0.007812 -0.021007 76 0.038855 -0.003514 0.099203 77 -0.008594 0.005598 -0.024984 78 -0.035026 -0.005347 0.091729 79 -0.001093 0.051302 0.072421 80 0.000476 -0.027246 0.037010 81 -0.016909 0.059994 0.107192 82 -0.003893 -0.049323 0.071435 83 0.020407 0.059102 0.110778 84 0.004905 -0.050260 0.076301 85 0.005884 -0.010210 0.076134 86 0.014585 0.077857 0.008471 87 -0.001717 0.005933 0.091998 88 -0.003032 0.082068 0.057540 89 -0.006285 -0.011306 0.082322 90 -0.014500 0.077650 0.016411 91 0.012993 -0.034381 -0.156398 92 0.012066 0.001911 -0.123705 93 -0.000084 -0.043020 -0.180055 94 0.000253 0.001751 -0.124645 95 -0.013820 -0.036570 -0.163386 96 -0.012846 0.006732 -0.120227 97 0.000156 0.031868 0.157423 98 0.000911 0.009494 0.178980 99 -0.001758 0.035088 0.163180 100 -0.003219 0.012170 0.184005 101 0.002174 0.033834 0.162588 102 0.003948 0.011449 0.184284 103 0.002237 -0.012453 0.042684 104 0.002273 -0.026269 0.022333 105 0.001161 -0.013409 0.035974 106 0.001692 -0.025855 0.014870 107 -0.003012 -0.012294 0.037389 108 -0.002843 -0.025150 0.018755 109 -0.002166 -0.170604 -0.166231 110 -0.001784 -0.165494 -0.182363 111 0.002264 -0.169579 -0.166584 112 0.001830 -0.164782 -0.182046 113 -0.001177 -0.167581 -0.168273 114 -0.000974 -0.164251 -0.185157 115 0.001496 0.056520 -0.209507 116 0.000808 0.080907 -0.205643 117 -0.002391 0.056095 -0.208124 118 -0.002786 0.079152 -0.206430 119 0.000588 0.053393 -0.207245 120 0.000107 0.080089 -0.202308 121 0.000422 0.070750 -0.343217 122 0.000356 0.062160 -0.337505 123 0.000067 0.071702 -0.337007 124 0.000281 0.063233 -0.333816 125 -0.000587 0.070156 -0.351066 126 -0.000413 0.060853 -0.348815 127 0.000021 -0.029331 -0.205217 128 0.000057 -0.030961 -0.207207 129 0.000046 -0.030075 -0.210088 130 -0.000043 -0.031218 -0.209431 131 -0.000054 -0.028202 -0.196910 132 -0.000080 -0.029332 -0.195603 133 0.595449 0.109657 0.240975 134 0.318354 0.101000 -0.148082 ---------------------------------------- Tot 0.491215 1.048097 -0.905545 ---------------------------------------- Max 0.883440 Res 0.174385 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.676124 constrained Stress-tensor-Voigt (kbar): -17.05 -15.73 -7.13 0.21 0.19 0.08 (Free)E + p*V (eV/cell) -118045.3829 Target enthalpy (eV/cell) -118089.3926 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 1.927 0.491 0.034 0.205 0.216 0.157 0.095 0.076 0.134 0.136 0.082 0.080 0.106 0.116 134 1.918 0.481 0.035 0.204 0.217 0.159 0.095 0.075 0.130 0.136 0.083 0.082 0.107 0.115 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.782 1.821 -0.026 1.753 1.767 1.726 -0.103 -0.092 -0.092 0.005 0.007 0.004 0.005 0.009 2 6.784 1.865 -0.038 1.683 1.871 1.664 -0.087 -0.137 -0.069 0.007 0.007 0.005 0.007 0.006 3 6.802 1.840 -0.031 1.619 1.932 1.712 -0.064 -0.146 -0.088 0.006 0.006 0.003 0.006 0.007 4 6.772 1.817 -0.023 1.779 1.760 1.685 -0.099 -0.089 -0.086 0.008 0.006 0.003 0.005 0.005 5 6.799 1.839 -0.031 1.618 1.933 1.710 -0.066 -0.147 -0.087 0.006 0.006 0.003 0.006 0.007 6 6.761 1.815 -0.020 1.772 1.758 1.676 -0.097 -0.088 -0.082 0.008 0.006 0.003 0.005 0.005 7 6.782 1.855 -0.037 1.639 1.919 1.695 -0.078 -0.143 -0.096 0.006 0.007 0.003 0.006 0.008 8 6.784 1.860 -0.036 1.677 1.894 1.661 -0.089 -0.142 -0.070 0.007 0.006 0.004 0.006 0.005 9 6.778 1.823 -0.026 1.753 1.759 1.724 -0.103 -0.090 -0.091 0.005 0.007 0.004 0.004 0.009 10 6.787 1.864 -0.038 1.684 1.873 1.666 -0.087 -0.138 -0.069 0.007 0.007 0.005 0.007 0.006 11 6.783 1.850 -0.033 1.626 1.914 1.701 -0.072 -0.145 -0.085 0.005 0.006 0.003 0.006 0.007 12 6.729 1.744 0.019 1.753 1.732 1.654 -0.057 -0.074 -0.064 0.004 0.004 0.005 0.004 0.003 25 6.783 1.885 -0.051 1.741 1.734 1.753 -0.108 -0.106 -0.098 0.008 0.007 0.007 0.006 0.006 26 6.789 1.861 -0.041 1.727 1.743 1.765 -0.092 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 27 6.784 1.886 -0.051 1.742 1.735 1.751 -0.108 -0.106 -0.098 0.008 0.007 0.007 0.006 0.006 28 6.790 1.861 -0.041 1.730 1.742 1.764 -0.093 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.799 1.862 -0.043 1.768 1.736 1.742 -0.103 -0.103 -0.094 0.006 0.008 0.006 0.007 0.006 30 6.796 1.863 -0.044 1.745 1.733 1.772 -0.101 -0.100 -0.103 0.006 0.007 0.005 0.008 0.006 31 6.791 1.862 -0.041 1.730 1.766 1.738 -0.094 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.811 1.867 -0.048 1.765 1.808 1.710 -0.108 -0.111 -0.102 0.007 0.006 0.006 0.005 0.008 33 6.790 1.861 -0.041 1.730 1.767 1.735 -0.095 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.813 1.867 -0.049 1.763 1.809 1.713 -0.107 -0.112 -0.103 0.007 0.006 0.006 0.005 0.008 35 6.786 1.864 -0.041 1.724 1.770 1.730 -0.093 -0.108 -0.091 0.006 0.007 0.006 0.007 0.006 36 6.768 1.907 -0.058 1.784 1.723 1.695 -0.106 -0.105 -0.106 0.007 0.006 0.008 0.006 0.007 49 6.818 1.856 -0.043 1.771 1.735 1.775 -0.104 -0.100 -0.105 0.007 0.007 0.006 0.008 0.007 50 6.815 1.855 -0.042 1.763 1.758 1.759 -0.104 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.834 1.856 -0.045 1.782 1.751 1.773 -0.109 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.823 1.855 -0.043 1.769 1.756 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.834 1.856 -0.045 1.782 1.752 1.772 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.823 1.855 -0.043 1.769 1.756 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.807 1.856 -0.041 1.750 1.752 1.763 -0.100 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.828 1.858 -0.045 1.776 1.748 1.773 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.806 1.856 -0.041 1.751 1.751 1.763 -0.100 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 58 6.828 1.858 -0.045 1.776 1.746 1.774 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.753 1.762 1.762 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.820 1.854 -0.041 1.764 1.761 1.762 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.766 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.217 0.402 0.233 1.975 1.978 1.973 1.989 1.963 0.009 0.006 0.007 0.002 0.006 0.249 0.225 0.201 14 11.191 0.360 0.239 1.973 1.982 1.975 1.975 1.969 0.006 0.003 0.008 0.008 0.006 0.199 0.236 0.250 15 11.215 0.404 0.235 1.974 1.978 1.973 1.989 1.962 0.009 0.007 0.007 0.002 0.005 0.246 0.225 0.199 16 11.190 0.361 0.239 1.973 1.982 1.975 1.976 1.969 0.006 0.003 0.008 0.008 0.006 0.198 0.236 0.250 17 11.174 0.392 0.209 1.978 1.977 1.975 1.983 1.970 0.008 0.007 0.008 0.005 0.006 0.230 0.229 0.197 18 11.231 0.376 0.278 1.978 1.979 1.974 1.971 1.958 0.005 0.003 0.009 0.010 0.004 0.183 0.243 0.261 19 11.196 0.361 0.225 1.972 1.981 1.974 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.232 0.232 0.237 20 11.166 0.169 0.359 1.979 1.978 1.981 1.975 1.979 0.005 0.006 0.004 0.006 0.007 0.244 0.231 0.243 21 11.193 0.358 0.227 1.972 1.981 1.974 1.981 1.972 0.006 0.004 0.007 0.005 0.007 0.231 0.232 0.237 22 11.158 0.162 0.361 1.979 1.979 1.981 1.976 1.979 0.005 0.006 0.004 0.006 0.006 0.243 0.229 0.242 23 11.181 0.357 0.225 1.972 1.982 1.973 1.983 1.971 0.007 0.004 0.006 0.004 0.007 0.230 0.228 0.230 24 11.202 0.408 0.224 1.974 1.987 1.970 1.979 1.970 0.009 0.004 0.005 0.005 0.010 0.226 0.198 0.232 37 11.237 0.423 0.205 1.980 1.980 1.973 1.976 1.979 0.004 0.005 0.008 0.006 0.005 0.222 0.233 0.241 38 11.217 0.403 0.202 1.977 1.978 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.239 0.227 0.230 39 11.206 0.340 0.249 1.978 1.980 1.972 1.978 1.977 0.004 0.005 0.006 0.005 0.005 0.232 0.236 0.239 40 11.208 0.384 0.213 1.978 1.979 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.237 0.229 0.231 41 11.204 0.336 0.252 1.978 1.980 1.972 1.978 1.977 0.004 0.004 0.006 0.005 0.005 0.232 0.236 0.239 42 11.207 0.386 0.212 1.978 1.979 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.237 0.228 0.230 43 11.228 0.436 0.191 1.975 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.214 0.225 0.244 44 11.232 0.376 0.238 1.979 1.976 1.971 1.981 1.976 0.006 0.006 0.007 0.006 0.004 0.243 0.239 0.224 45 11.213 0.396 0.207 1.977 1.980 1.977 1.978 1.977 0.005 0.004 0.007 0.006 0.005 0.228 0.225 0.241 46 11.208 0.405 0.195 1.976 1.982 1.975 1.982 1.975 0.007 0.005 0.007 0.005 0.007 0.229 0.236 0.224 47 11.228 0.438 0.190 1.975 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.213 0.225 0.244 48 11.231 0.376 0.237 1.979 1.976 1.971 1.981 1.977 0.005 0.006 0.007 0.006 0.004 0.243 0.239 0.224 61 11.174 0.338 0.232 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 62 11.172 0.324 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.234 0.231 63 11.173 0.334 0.235 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 64 11.157 0.320 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.225 0.231 65 11.173 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 66 11.158 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.226 0.231 67 11.176 0.336 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.233 0.233 0.226 68 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 0.230 0.229 0.230 69 11.175 0.344 0.229 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.225 70 11.177 0.342 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 71 11.175 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.225 72 11.177 0.341 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 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 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 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 = 409 MB siesta: ============================== Begin CG move = 48 ============================== outcoor: Atomic coordinates (fractional): 0.49035513 0.44384693 0.37993628 2 1 O 0.48178854 0.91807836 0.38148343 2 2 O 0.98427570 0.16102930 0.38015948 2 3 O 1.01433480 0.66036668 0.38289611 2 4 O 0.65211814 0.16239086 0.38013374 2 5 O 0.62163435 0.66139329 0.38294822 2 6 O 0.81741997 0.43687504 0.38055557 2 7 O 0.81769444 0.90507679 0.38168254 2 8 O 0.14338404 0.44353690 0.37991280 2 9 O 0.15390054 0.91828965 0.38144970 2 10 O 0.31799417 0.18081063 0.38002064 2 11 O 0.31924162 0.63486474 0.40757693 2 12 O 0.65999598 0.32532497 0.37447849 3 13 Zn 0.64599963 0.84670623 0.36857599 3 14 Zn 0.97047691 0.32144387 0.37430105 3 15 Zn 0.98997914 0.84601951 0.36869226 3 16 Zn 0.31819022 0.34385791 0.36794241 3 17 Zn 0.31731233 0.86540691 0.36526646 3 18 Zn 0.48063531 0.08742424 0.37015598 3 19 Zn 0.61965935 0.52415036 0.34874694 3 20 Zn 0.15618967 0.08721949 0.37020752 3 21 Zn 0.01608290 0.52230733 0.34920648 3 22 Zn 0.81758466 0.07660823 0.37101698 3 23 Zn 0.81783676 0.60776339 0.38198125 3 24 Zn 0.64848876 0.35238748 0.32771839 2 25 O 0.65340114 0.83877426 0.32497256 2 26 O 0.98578590 0.35322325 0.32761046 2 27 O 0.98128563 0.83904691 0.32509302 2 28 O 0.31779327 0.33155579 0.32510649 2 29 O 0.31802890 0.83295559 0.32410143 2 30 O 0.48494238 0.08627124 0.32416565 2 31 O 0.49369423 0.58404236 0.31980388 2 32 O 0.15069064 0.08463223 0.32410820 2 33 O 0.14164864 0.58423258 0.32028495 2 34 O 0.81733596 0.09619013 0.32466635 2 35 O 0.81771634 0.58703934 0.33008092 2 36 O 0.81747041 0.41923113 0.30921199 3 37 Zn 0.81763393 0.92967850 0.31039463 3 38 Zn 0.15898248 0.41336355 0.30784289 3 39 Zn 0.15013683 0.91870329 0.30938229 3 40 Zn 0.47584396 0.41126611 0.30784507 3 41 Zn 0.48529578 0.92154410 0.30943156 3 42 Zn 0.64883790 0.17134812 0.31000773 3 43 Zn 0.65902851 0.68195923 0.30696451 3 44 Zn 0.31728469 0.16192001 0.30931369 3 45 Zn 0.31735838 0.66567269 0.30909972 3 46 Zn 0.98687576 0.16985917 0.31017976 3 47 Zn 0.97663523 0.68212949 0.30703553 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 0.16096366 0.58588552 0.39418453 1 133 Al 0.47347721 0.58607501 0.39433749 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) Dipole moment in unit cell = 0.0000 -0.0000 -5.3323 D Electric field for dipole correction = -0.000000 0.000000 0.001474 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.3965 -118089.3934 -118089.3934 0.0006 -4.0654 Dipole moment in unit cell = 0.0000 -0.0000 -5.3429 D Electric field for dipole correction = -0.000000 0.000000 0.001477 Ry/Bohr/e siesta: 2 -118089.3966 -118089.3965 -118089.3965 0.0011 -4.0620 Dipole moment in unit cell = 0.0000 -0.0000 -5.3367 D Electric field for dipole correction = -0.000000 0.000000 0.001475 Ry/Bohr/e siesta: 3 -118089.3966 -118089.3948 -118089.3948 0.0003 -4.0640 Dipole moment in unit cell = 0.0000 -0.0000 -5.3291 D Electric field for dipole correction = -0.000000 0.000000 0.001473 Ry/Bohr/e siesta: E_KS(eV) = -118089.3961 siesta: Atomic forces (eV/Ang): 1 -0.173826 -0.140127 0.036850 2 0.036060 0.067166 -0.000956 3 -0.008078 -0.167360 0.243842 4 -0.345521 0.279582 0.025743 5 -0.012980 0.163701 0.197005 6 0.127637 0.002477 0.057050 7 0.019939 -0.336188 -0.078753 8 0.074751 -0.082117 -0.103399 9 0.268153 -0.240315 0.077838 10 -0.143812 0.031898 0.080409 11 0.036150 0.219872 -0.137898 12 -0.665291 -0.156220 -0.449980 13 0.212865 -0.027785 -0.120129 14 0.037463 -0.052477 -0.240574 15 0.065436 0.190768 -0.168619 16 -0.076392 0.075163 -0.185574 17 -0.132371 -0.346348 -0.119753 18 0.172811 -0.122820 -0.028197 19 -0.129384 0.147058 -0.112906 20 0.300649 -0.109347 -0.178037 21 0.220700 0.179566 -0.180192 22 -0.391032 0.060407 -0.479038 23 0.004441 -0.224581 -0.052778 24 -0.057650 0.298662 0.448717 25 0.027219 -0.024836 -0.026970 26 -0.069303 -0.136611 -0.167139 27 0.074692 -0.116102 0.000720 28 0.088668 -0.222645 -0.148809 29 -0.126632 0.247394 -0.038313 30 0.014125 -0.293399 -0.227169 31 0.099711 0.121791 -0.008993 32 0.003178 0.206763 -0.002887 33 -0.090229 0.087644 0.002140 34 -0.029221 0.309240 -0.056243 35 0.010073 -0.046677 -0.091221 36 -0.008775 0.032765 -0.209600 37 -0.012365 0.015674 0.125051 38 -0.027420 0.044470 0.154069 39 0.177805 -0.461928 0.076526 40 0.035928 0.235863 0.225637 41 -0.072070 -0.048481 0.028775 42 -0.019290 -0.179486 0.200475 43 0.126381 0.149143 0.125767 44 0.016079 0.077440 0.273910 45 0.021304 0.223455 0.136370 46 0.072010 0.262800 0.168332 47 -0.137210 0.367364 0.145082 48 -0.033418 0.006781 0.372719 49 -0.006382 0.174334 0.766649 50 0.002421 -0.060797 0.614404 51 -0.006144 -0.042286 -0.120057 52 -0.032888 -0.090743 0.322894 53 0.009041 -0.064262 -0.129963 54 0.030398 -0.073798 0.335144 55 -0.010206 0.288501 0.883358 56 0.276088 -0.017909 0.274465 57 0.004656 0.275322 0.836787 58 -0.262107 -0.036568 0.214238 59 -0.000406 0.137283 0.602945 60 -0.016314 -0.091714 0.638532 61 -0.007970 0.039125 0.065544 62 -0.017795 0.021906 -0.328880 63 -0.011387 0.055879 0.034337 64 -0.133186 0.066236 0.010408 65 0.027504 0.053320 0.050895 66 0.159364 0.065775 -0.011865 67 0.000117 -0.266708 -0.337070 68 0.004647 0.025036 -0.104094 69 0.067875 -0.258597 -0.267597 70 -0.015408 0.265554 -0.241732 71 -0.066437 -0.243736 -0.288226 72 0.013355 0.259904 -0.231872 73 0.000812 0.014623 -0.018160 74 0.001118 -0.009058 0.131951 75 0.012282 0.007780 -0.021274 76 0.038682 -0.003484 0.099052 77 -0.008714 0.005500 -0.025264 78 -0.034813 -0.005320 0.091578 79 -0.001087 0.051549 0.072484 80 0.000465 -0.027481 0.036985 81 -0.016846 0.060079 0.106931 82 -0.003819 -0.049341 0.071367 83 0.020348 0.059208 0.110486 84 0.004808 -0.050328 0.076218 85 0.005889 -0.010142 0.076368 86 0.014542 0.077813 0.008713 87 -0.001727 0.005963 0.092257 88 -0.003027 0.082045 0.057670 89 -0.006275 -0.011241 0.082557 90 -0.014460 0.077615 0.016640 91 0.012937 -0.034430 -0.156363 92 0.012091 0.001937 -0.123610 93 -0.000075 -0.043039 -0.179918 94 0.000250 0.001768 -0.124582 95 -0.013769 -0.036607 -0.163342 96 -0.012867 0.006747 -0.120126 97 0.000162 0.031843 0.157382 98 0.000897 0.009541 0.179018 99 -0.001783 0.035079 0.163151 100 -0.003205 0.012224 0.184005 101 0.002185 0.033840 0.162575 102 0.003947 0.011480 0.184288 103 0.002240 -0.012479 0.042747 104 0.002272 -0.026309 0.022352 105 0.001165 -0.013419 0.036002 106 0.001693 -0.025905 0.014922 107 -0.003011 -0.012291 0.037417 108 -0.002844 -0.025208 0.018797 109 -0.002165 -0.170578 -0.166246 110 -0.001788 -0.165495 -0.182408 111 0.002265 -0.169550 -0.166600 112 0.001832 -0.164781 -0.182097 113 -0.001178 -0.167561 -0.168295 114 -0.000973 -0.164251 -0.185203 115 0.001496 0.056538 -0.209515 116 0.000801 0.080906 -0.205671 117 -0.002392 0.056112 -0.208140 118 -0.002779 0.079153 -0.206457 119 0.000589 0.053417 -0.207221 120 0.000108 0.080086 -0.202345 121 0.000423 0.070808 -0.342730 122 0.000360 0.062254 -0.336998 123 0.000071 0.071755 -0.336511 124 0.000282 0.063310 -0.333314 125 -0.000590 0.070206 -0.350583 126 -0.000409 0.060943 -0.348302 127 0.000019 -0.029416 -0.205817 128 0.000059 -0.031044 -0.207804 129 0.000046 -0.030158 -0.210687 130 -0.000043 -0.031300 -0.210030 131 -0.000052 -0.028288 -0.197510 132 -0.000082 -0.029415 -0.196200 133 0.582938 0.103815 0.232037 134 0.312837 0.091806 -0.151139 ---------------------------------------- Tot 0.492936 1.059930 -0.906371 ---------------------------------------- Max 0.883358 Res 0.173921 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.665291 constrained Stress-tensor-Voigt (kbar): -17.05 -15.73 -7.13 0.20 0.19 0.08 (Free)E + p*V (eV/cell) -118045.3758 Target enthalpy (eV/cell) -118089.3961 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 1.927 0.491 0.034 0.205 0.216 0.157 0.095 0.076 0.134 0.136 0.082 0.080 0.106 0.116 134 1.918 0.481 0.035 0.204 0.217 0.159 0.095 0.075 0.130 0.136 0.083 0.082 0.107 0.115 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.782 1.821 -0.026 1.753 1.767 1.726 -0.103 -0.092 -0.092 0.005 0.007 0.004 0.005 0.009 2 6.784 1.865 -0.038 1.683 1.870 1.664 -0.087 -0.137 -0.069 0.007 0.007 0.005 0.007 0.006 3 6.802 1.840 -0.031 1.619 1.932 1.712 -0.064 -0.147 -0.088 0.006 0.006 0.003 0.006 0.007 4 6.772 1.817 -0.023 1.779 1.760 1.685 -0.099 -0.089 -0.086 0.008 0.006 0.003 0.005 0.005 5 6.799 1.839 -0.031 1.618 1.933 1.710 -0.066 -0.147 -0.087 0.006 0.006 0.003 0.006 0.007 6 6.761 1.815 -0.020 1.772 1.758 1.676 -0.097 -0.088 -0.082 0.008 0.006 0.003 0.005 0.005 7 6.782 1.855 -0.037 1.639 1.919 1.695 -0.078 -0.143 -0.096 0.006 0.007 0.003 0.006 0.008 8 6.784 1.860 -0.036 1.677 1.894 1.661 -0.089 -0.142 -0.070 0.007 0.006 0.004 0.006 0.005 9 6.778 1.823 -0.026 1.753 1.759 1.724 -0.103 -0.090 -0.091 0.005 0.007 0.004 0.004 0.009 10 6.787 1.864 -0.038 1.684 1.873 1.666 -0.087 -0.138 -0.069 0.007 0.007 0.005 0.007 0.006 11 6.783 1.850 -0.033 1.626 1.914 1.701 -0.072 -0.145 -0.085 0.005 0.006 0.003 0.006 0.007 12 6.729 1.744 0.019 1.754 1.732 1.654 -0.057 -0.074 -0.064 0.004 0.004 0.005 0.004 0.003 25 6.783 1.885 -0.051 1.741 1.734 1.752 -0.108 -0.106 -0.098 0.008 0.007 0.007 0.006 0.006 26 6.789 1.861 -0.041 1.727 1.743 1.765 -0.092 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 27 6.784 1.886 -0.051 1.742 1.735 1.751 -0.108 -0.106 -0.098 0.008 0.007 0.007 0.006 0.006 28 6.790 1.861 -0.041 1.730 1.742 1.764 -0.093 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.799 1.862 -0.043 1.768 1.736 1.742 -0.103 -0.103 -0.094 0.006 0.008 0.006 0.007 0.006 30 6.797 1.863 -0.044 1.745 1.733 1.772 -0.101 -0.100 -0.103 0.006 0.007 0.005 0.008 0.006 31 6.791 1.862 -0.041 1.730 1.766 1.738 -0.094 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.811 1.867 -0.048 1.765 1.808 1.710 -0.108 -0.112 -0.102 0.007 0.006 0.006 0.005 0.008 33 6.790 1.861 -0.041 1.730 1.768 1.735 -0.095 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.813 1.867 -0.049 1.763 1.809 1.713 -0.107 -0.112 -0.103 0.007 0.006 0.006 0.005 0.008 35 6.786 1.864 -0.041 1.724 1.770 1.729 -0.093 -0.108 -0.091 0.006 0.007 0.006 0.007 0.006 36 6.768 1.907 -0.058 1.784 1.722 1.695 -0.106 -0.105 -0.106 0.007 0.006 0.008 0.006 0.007 49 6.818 1.856 -0.043 1.771 1.735 1.775 -0.104 -0.100 -0.105 0.007 0.007 0.006 0.008 0.007 50 6.815 1.855 -0.042 1.763 1.757 1.759 -0.104 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.834 1.856 -0.045 1.782 1.751 1.773 -0.109 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.823 1.855 -0.043 1.769 1.756 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.834 1.856 -0.045 1.782 1.752 1.772 -0.109 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.823 1.855 -0.043 1.769 1.756 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.807 1.856 -0.041 1.750 1.752 1.763 -0.100 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.828 1.858 -0.045 1.776 1.748 1.773 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.806 1.856 -0.041 1.751 1.751 1.763 -0.100 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 58 6.827 1.858 -0.045 1.776 1.746 1.774 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.753 1.762 1.762 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.820 1.854 -0.041 1.764 1.761 1.762 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.766 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.217 0.402 0.233 1.975 1.978 1.973 1.989 1.963 0.009 0.006 0.007 0.002 0.006 0.249 0.225 0.201 14 11.191 0.360 0.239 1.973 1.982 1.975 1.975 1.969 0.006 0.003 0.008 0.008 0.006 0.199 0.236 0.250 15 11.214 0.404 0.235 1.974 1.978 1.973 1.989 1.962 0.009 0.007 0.007 0.002 0.005 0.246 0.225 0.199 16 11.190 0.361 0.239 1.973 1.982 1.975 1.976 1.969 0.006 0.003 0.008 0.008 0.006 0.198 0.236 0.250 17 11.174 0.392 0.209 1.978 1.977 1.975 1.983 1.970 0.008 0.007 0.008 0.005 0.007 0.230 0.229 0.197 18 11.230 0.376 0.278 1.978 1.979 1.974 1.971 1.958 0.005 0.003 0.009 0.010 0.004 0.183 0.243 0.261 19 11.196 0.361 0.225 1.972 1.981 1.974 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.232 0.232 0.237 20 11.166 0.169 0.359 1.979 1.978 1.981 1.975 1.979 0.005 0.006 0.004 0.006 0.007 0.244 0.231 0.243 21 11.193 0.358 0.227 1.972 1.981 1.974 1.981 1.972 0.006 0.004 0.007 0.005 0.007 0.231 0.232 0.237 22 11.158 0.162 0.361 1.979 1.979 1.981 1.976 1.979 0.005 0.006 0.004 0.006 0.006 0.243 0.229 0.242 23 11.181 0.357 0.225 1.972 1.982 1.973 1.983 1.971 0.007 0.004 0.006 0.004 0.007 0.230 0.228 0.230 24 11.202 0.408 0.224 1.974 1.987 1.970 1.979 1.970 0.009 0.004 0.005 0.005 0.010 0.226 0.198 0.232 37 11.237 0.423 0.205 1.980 1.980 1.973 1.976 1.979 0.004 0.005 0.008 0.006 0.005 0.222 0.233 0.241 38 11.217 0.403 0.202 1.977 1.978 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.239 0.227 0.230 39 11.206 0.340 0.249 1.978 1.980 1.972 1.978 1.977 0.004 0.005 0.006 0.005 0.005 0.232 0.236 0.239 40 11.208 0.384 0.213 1.978 1.979 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.237 0.229 0.231 41 11.204 0.335 0.252 1.978 1.980 1.972 1.978 1.977 0.004 0.004 0.006 0.005 0.005 0.232 0.236 0.239 42 11.207 0.386 0.212 1.978 1.979 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.237 0.228 0.230 43 11.228 0.436 0.191 1.975 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.214 0.225 0.244 44 11.232 0.376 0.238 1.979 1.976 1.971 1.981 1.976 0.006 0.006 0.007 0.006 0.004 0.243 0.239 0.224 45 11.213 0.396 0.207 1.977 1.980 1.977 1.978 1.977 0.005 0.004 0.007 0.006 0.005 0.228 0.225 0.241 46 11.208 0.404 0.195 1.976 1.982 1.975 1.982 1.975 0.007 0.005 0.007 0.005 0.007 0.229 0.236 0.224 47 11.228 0.438 0.190 1.975 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.213 0.225 0.244 48 11.231 0.376 0.237 1.979 1.976 1.971 1.981 1.977 0.005 0.006 0.007 0.006 0.004 0.243 0.239 0.224 61 11.174 0.338 0.232 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 62 11.173 0.324 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.234 0.231 63 11.173 0.334 0.235 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 64 11.157 0.320 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.225 0.231 65 11.173 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 66 11.158 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.226 0.231 67 11.176 0.336 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.233 0.233 0.226 68 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 0.230 0.229 0.230 69 11.175 0.344 0.229 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.225 70 11.178 0.342 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 71 11.175 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.225 72 11.177 0.341 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 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 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 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 11.184 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 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 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 = 0.0368 * Maximum dynamic memory allocated = 409 MB siesta: ============================== Begin CG move = 49 ============================== outcoor: Atomic coordinates (fractional): 0.49318720 0.44195786 0.38016546 2 1 O 0.48131476 0.91710179 0.38127924 2 2 O 0.98393174 0.15987589 0.38084711 2 3 O 1.01269144 0.66233525 0.38306001 2 4 O 0.65234017 0.16192236 0.38076389 2 5 O 0.62174653 0.66279031 0.38314215 2 6 O 0.81709286 0.43521121 0.38002399 2 7 O 0.81864168 0.90336819 0.38135985 2 8 O 0.14089781 0.44102504 0.37991058 2 9 O 0.15416853 0.91722176 0.38134111 2 10 O 0.31816187 0.18250959 0.38004806 2 11 O 0.31656570 0.63570765 0.40609509 2 12 O 0.65977200 0.32539574 0.37515305 3 13 Zn 0.64606381 0.84612438 0.36806262 3 14 Zn 0.97191156 0.32071077 0.37491242 3 15 Zn 0.98953373 0.84554498 0.36833734 3 16 Zn 0.31762967 0.34241354 0.36744088 3 17 Zn 0.31798632 0.86299542 0.36513412 3 18 Zn 0.48104572 0.08913083 0.37003616 3 19 Zn 0.62619096 0.52544476 0.34843259 3 20 Zn 0.15702082 0.08866557 0.37002067 3 21 Zn 0.00981692 0.52411772 0.34874206 3 22 Zn 0.81760956 0.07440800 0.37105420 3 23 Zn 0.81776508 0.60925279 0.38347492 3 24 Zn 0.64989478 0.35177182 0.32759456 2 25 O 0.65267880 0.83819631 0.32458282 2 26 O 0.98562702 0.35247170 0.32743474 2 27 O 0.98210617 0.83792521 0.32476584 2 28 O 0.31750143 0.33180161 0.32456136 2 29 O 0.31825009 0.83236640 0.32359791 2 30 O 0.48601256 0.08756556 0.32415659 2 31 O 0.49464587 0.58519848 0.31997824 2 32 O 0.14981964 0.08536664 0.32406889 2 33 O 0.14110804 0.58601014 0.32050548 2 34 O 0.81729143 0.09687471 0.32461406 2 35 O 0.81866044 0.58747235 0.32948811 2 36 O 0.81746328 0.41890429 0.30921698 3 37 Zn 0.81750458 0.93121151 0.31063892 3 38 Zn 0.16004401 0.41280669 0.30824715 3 39 Zn 0.15000272 0.92142936 0.30949832 3 40 Zn 0.47601968 0.41309985 0.30811833 3 41 Zn 0.48562259 0.92260062 0.30947375 3 42 Zn 0.64978481 0.17500286 0.31023898 3 43 Zn 0.65885336 0.68290824 0.30691367 3 44 Zn 0.31730400 0.16234210 0.30936635 3 45 Zn 0.31763382 0.66703972 0.30926531 3 46 Zn 0.98597188 0.17409510 0.31046499 3 47 Zn 0.97671239 0.68263137 0.30701737 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 0.16334627 0.58528770 0.39376168 1 133 Al 0.47443182 0.58439801 0.39358166 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 -4.1832 D Electric field for dipole correction = -0.000000 0.000000 0.001156 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.5603 -118089.2283 -118089.2283 0.0440 -4.2072 Dipole moment in unit cell = 0.0000 -0.0000 -8.4006 D Electric field for dipole correction = -0.000000 0.000000 0.002322 Ry/Bohr/e siesta: 2 -118089.8295 -118089.3532 -118089.3532 0.0470 -3.7348 Dipole moment in unit cell = 0.0000 -0.0000 -5.6837 D Electric field for dipole correction = -0.000000 0.000000 0.001571 Ry/Bohr/e siesta: 3 -118089.5099 -118089.3176 -118089.3293 0.0229 -4.0195 Dipole moment in unit cell = 0.0000 -0.0000 -5.7708 D Electric field for dipole correction = -0.000000 0.000000 0.001595 Ry/Bohr/e siesta: 4 -118089.5116 -118089.3272 -118089.3273 0.0219 -4.0093 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: 5 -118089.5088 -118089.4468 -118089.4468 0.0069 -4.1130 Dipole moment in unit cell = 0.0000 -0.0000 -4.9177 D Electric field for dipole correction = -0.000000 0.000000 0.001359 Ry/Bohr/e siesta: 6 -118089.5084 -118089.4483 -118089.4483 0.0066 -4.1091 Dipole moment in unit cell = 0.0000 -0.0000 -4.9577 D Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e siesta: 7 -118089.5013 -118089.4815 -118089.4815 0.0036 -4.0957 Dipole moment in unit cell = 0.0000 -0.0000 -4.9525 D Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e siesta: 8 -118089.5011 -118089.4822 -118089.4822 0.0034 -4.0970 Dipole moment in unit cell = 0.0000 -0.0000 -4.9889 D Electric field for dipole correction = -0.000000 0.000000 0.001379 Ry/Bohr/e siesta: 9 -118089.5001 -118089.4892 -118089.4892 0.0012 -4.0976 Dipole moment in unit cell = 0.0000 -0.0000 -4.9821 D Electric field for dipole correction = -0.000000 0.000000 0.001377 Ry/Bohr/e siesta: 10 -118089.5000 -118089.4932 -118089.4932 0.0006 -4.1004 Dipole moment in unit cell = 0.0000 -0.0000 -4.9900 D Electric field for dipole correction = -0.000000 0.000000 0.001379 Ry/Bohr/e siesta: 11 -118089.4998 -118089.4946 -118089.4946 0.0004 -4.0998 Dipole moment in unit cell = 0.0000 -0.0000 -4.9882 D Electric field for dipole correction = -0.000000 0.000000 0.001379 Ry/Bohr/e siesta: E_KS(eV) = -118089.4973 siesta: Atomic forces (eV/Ang): 1 -0.307514 -0.180228 -0.162305 2 0.233971 0.243005 -0.100927 3 -0.009403 -0.164747 0.109891 4 0.099020 -0.246334 0.159719 5 0.120356 0.168043 0.087939 6 0.233972 -0.168750 0.032081 7 0.089326 0.367314 0.000889 8 -0.270506 -0.054097 -0.062590 9 0.365864 0.204407 0.053386 10 -0.090923 0.181439 -0.113559 11 0.062663 -0.109712 -0.069561 12 0.844590 -0.056980 -0.221994 13 0.166382 -0.261875 0.016932 14 -0.038301 0.134036 -0.233686 15 0.109665 0.181666 -0.134029 16 0.245235 0.100537 -0.342714 17 -0.076170 -0.095851 0.019502 18 -0.104282 0.087712 -0.043936 19 -0.117280 -0.344127 -0.060126 20 0.301189 -0.305558 -0.068100 21 0.159746 -0.318021 -0.047938 22 -0.193171 -0.254753 -0.047270 23 -0.023759 -0.099159 0.007165 24 -0.012198 -0.081805 0.435248 25 -0.160081 0.067669 0.039614 26 0.049686 0.092174 -0.002168 27 0.101242 -0.064518 0.073947 28 -0.027528 0.134513 -0.052199 29 0.099274 0.170503 0.238576 30 -0.010476 -0.002466 0.013578 31 0.052482 0.111193 0.024604 32 0.022470 0.101174 0.171671 33 -0.073761 0.324207 0.093507 34 0.031644 0.004321 0.035279 35 0.034188 -0.014149 0.019556 36 -0.116155 -0.044781 -0.089922 37 0.039580 0.008412 -0.101342 38 0.068501 -0.280785 0.057962 39 -0.154922 -0.032237 -0.148139 40 0.038336 -0.233073 0.064804 41 0.028254 -0.259907 -0.102515 42 -0.107100 -0.253856 0.102789 43 0.020160 -0.113360 0.083579 44 0.025404 -0.054220 0.026878 45 0.051425 0.036911 -0.007569 46 -0.015065 0.205948 -0.037245 47 -0.056274 -0.160826 0.143808 48 0.022674 -0.049977 0.106798 49 -0.011764 0.170222 0.782792 50 -0.006893 -0.055372 0.678965 51 -0.000857 -0.042650 0.089124 52 -0.026843 -0.067011 0.358253 53 0.010491 -0.056686 0.022346 54 0.034221 -0.059163 0.360283 55 -0.006042 0.313681 0.921338 56 0.273317 -0.028458 0.278724 57 0.001389 0.300402 0.888205 58 -0.271032 -0.048505 0.193696 59 -0.000619 0.127671 0.643628 60 0.000371 -0.106639 0.674779 61 -0.005332 0.034178 0.081098 62 -0.002598 0.026905 -0.330281 63 0.004684 0.058099 0.039010 64 -0.149821 0.066616 -0.003255 65 0.009136 0.049266 0.050794 66 0.160903 0.056663 0.005251 67 -0.009916 -0.251040 -0.325398 68 -0.006620 0.023165 -0.084539 69 0.087810 -0.257862 -0.272137 70 -0.015818 0.271339 -0.219479 71 -0.073665 -0.252689 -0.297274 72 0.025162 0.278253 -0.230751 73 0.000029 0.014882 -0.023564 74 -0.001894 -0.009751 0.134264 75 0.011132 0.008709 -0.020342 76 0.041460 -0.003217 0.098375 77 -0.006711 0.007974 -0.027744 78 -0.034474 -0.004688 0.085043 79 0.001915 0.049110 0.073130 80 0.002208 -0.026746 0.035780 81 -0.018603 0.061845 0.102346 82 -0.003662 -0.049668 0.067083 83 0.019326 0.061554 0.110043 84 0.002897 -0.052416 0.076958 85 0.005013 -0.009963 0.079277 86 0.017014 0.078403 0.010744 87 -0.003120 0.005548 0.090928 88 -0.005125 0.081224 0.059785 89 -0.003996 -0.011884 0.084631 90 -0.014834 0.077487 0.014803 91 0.011241 -0.032808 -0.153517 92 0.010943 0.001574 -0.121631 93 0.001420 -0.044315 -0.180028 94 0.002135 0.002901 -0.122253 95 -0.013573 -0.036437 -0.163342 96 -0.013606 0.006057 -0.120040 97 0.000524 0.031857 0.157145 98 0.001381 0.009627 0.178109 99 -0.001661 0.035051 0.161947 100 -0.003674 0.012061 0.182962 101 0.001700 0.033931 0.162182 102 0.003960 0.011513 0.184138 103 0.001903 -0.012301 0.042279 104 0.001855 -0.026395 0.021641 105 0.001159 -0.013417 0.035920 106 0.001825 -0.025699 0.014957 107 -0.002671 -0.012500 0.036616 108 -0.002544 -0.025059 0.018137 109 -0.002129 -0.170402 -0.166126 110 -0.002039 -0.165365 -0.182118 111 0.001883 -0.169538 -0.166211 112 0.001730 -0.164842 -0.181370 113 -0.000826 -0.167559 -0.167686 114 -0.000626 -0.164229 -0.185045 115 0.001624 0.056409 -0.208965 116 0.000821 0.080796 -0.205156 117 -0.002219 0.056088 -0.207974 118 -0.002504 0.079148 -0.206375 119 0.000289 0.053516 -0.207140 120 -0.000180 0.079866 -0.202034 121 0.000421 0.070709 -0.343380 122 0.000429 0.062209 -0.337658 123 -0.000024 0.071696 -0.337233 124 0.000199 0.063202 -0.334042 125 -0.000499 0.070081 -0.351335 126 -0.000373 0.060897 -0.349046 127 0.000017 -0.029304 -0.205032 128 0.000074 -0.030918 -0.207023 129 0.000033 -0.030052 -0.209900 130 -0.000053 -0.031197 -0.209266 131 -0.000036 -0.028194 -0.196734 132 -0.000087 -0.029311 -0.195423 133 -1.070388 -0.234469 -0.528175 134 -0.182186 0.452659 0.134619 ---------------------------------------- Tot 0.526338 -0.794644 -0.294028 ---------------------------------------- Max 1.070388 Res 0.179941 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.070388 constrained Stress-tensor-Voigt (kbar): -16.97 -15.47 -6.68 -0.20 -0.09 -0.09 (Free)E + p*V (eV/cell) -118046.3516 Target enthalpy (eV/cell) -118089.4973 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 1.930 0.488 0.034 0.204 0.219 0.160 0.099 0.073 0.128 0.140 0.084 0.078 0.108 0.116 134 1.925 0.485 0.034 0.200 0.220 0.158 0.096 0.074 0.133 0.139 0.086 0.076 0.107 0.116 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.781 1.820 -0.025 1.752 1.767 1.722 -0.102 -0.092 -0.090 0.005 0.007 0.003 0.005 0.009 2 6.779 1.865 -0.037 1.681 1.868 1.662 -0.087 -0.137 -0.068 0.007 0.007 0.005 0.007 0.006 3 6.797 1.842 -0.031 1.616 1.926 1.711 -0.063 -0.146 -0.088 0.006 0.006 0.003 0.006 0.007 4 6.754 1.814 -0.019 1.770 1.762 1.664 -0.096 -0.089 -0.078 0.008 0.006 0.003 0.005 0.005 5 6.795 1.841 -0.031 1.617 1.929 1.710 -0.066 -0.146 -0.087 0.006 0.006 0.003 0.006 0.007 6 6.759 1.816 -0.020 1.769 1.758 1.674 -0.096 -0.088 -0.081 0.008 0.006 0.003 0.005 0.005 7 6.782 1.860 -0.040 1.643 1.911 1.697 -0.082 -0.140 -0.096 0.006 0.007 0.003 0.006 0.008 8 6.789 1.861 -0.037 1.678 1.895 1.664 -0.089 -0.142 -0.070 0.007 0.006 0.005 0.007 0.005 9 6.764 1.818 -0.022 1.736 1.762 1.717 -0.096 -0.090 -0.089 0.005 0.006 0.003 0.004 0.009 10 6.779 1.865 -0.037 1.680 1.868 1.663 -0.087 -0.137 -0.068 0.007 0.007 0.005 0.007 0.006 11 6.787 1.851 -0.034 1.628 1.912 1.704 -0.071 -0.145 -0.086 0.005 0.006 0.004 0.006 0.007 12 6.746 1.749 0.016 1.754 1.735 1.675 -0.059 -0.073 -0.070 0.004 0.004 0.005 0.004 0.004 25 6.786 1.885 -0.051 1.736 1.743 1.753 -0.108 -0.108 -0.098 0.008 0.007 0.007 0.006 0.006 26 6.796 1.860 -0.042 1.726 1.749 1.770 -0.092 -0.105 -0.103 0.006 0.007 0.006 0.008 0.006 27 6.789 1.885 -0.052 1.738 1.746 1.752 -0.108 -0.108 -0.098 0.008 0.007 0.007 0.006 0.006 28 6.794 1.860 -0.041 1.727 1.747 1.767 -0.092 -0.105 -0.103 0.006 0.007 0.006 0.008 0.006 29 6.809 1.863 -0.045 1.770 1.746 1.745 -0.104 -0.105 -0.094 0.007 0.008 0.006 0.007 0.006 30 6.798 1.862 -0.044 1.739 1.738 1.776 -0.099 -0.101 -0.104 0.006 0.007 0.005 0.008 0.006 31 6.791 1.861 -0.041 1.730 1.767 1.739 -0.094 -0.108 -0.095 0.006 0.007 0.006 0.007 0.006 32 6.809 1.868 -0.048 1.762 1.809 1.708 -0.106 -0.113 -0.102 0.007 0.006 0.006 0.005 0.008 33 6.792 1.861 -0.041 1.728 1.770 1.740 -0.094 -0.109 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.808 1.868 -0.048 1.762 1.810 1.706 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.005 0.008 35 6.788 1.863 -0.041 1.718 1.774 1.735 -0.092 -0.109 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.779 1.907 -0.060 1.788 1.739 1.695 -0.109 -0.108 -0.107 0.007 0.006 0.008 0.006 0.008 49 6.818 1.856 -0.043 1.771 1.734 1.775 -0.105 -0.100 -0.105 0.007 0.007 0.006 0.008 0.007 50 6.814 1.855 -0.041 1.761 1.758 1.758 -0.104 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.831 1.856 -0.044 1.780 1.751 1.770 -0.108 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.823 1.855 -0.042 1.769 1.756 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.856 -0.045 1.781 1.751 1.771 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.823 1.855 -0.042 1.769 1.756 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.805 1.856 -0.040 1.749 1.752 1.762 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.828 1.858 -0.045 1.776 1.748 1.773 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.804 1.856 -0.040 1.749 1.751 1.762 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 58 6.828 1.858 -0.045 1.776 1.747 1.773 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.753 1.761 1.762 -0.101 -0.108 -0.102 0.007 0.007 0.006 0.008 0.007 60 6.819 1.854 -0.041 1.763 1.761 1.761 -0.103 -0.108 -0.102 0.007 0.007 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.766 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.761 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -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 11.211 0.399 0.233 1.974 1.978 1.972 1.989 1.963 0.009 0.006 0.006 0.002 0.006 0.247 0.223 0.201 14 11.194 0.362 0.239 1.974 1.982 1.975 1.975 1.969 0.006 0.003 0.008 0.008 0.006 0.199 0.237 0.251 15 11.211 0.406 0.232 1.974 1.978 1.973 1.989 1.962 0.009 0.006 0.006 0.002 0.006 0.245 0.223 0.199 16 11.189 0.356 0.241 1.973 1.982 1.975 1.975 1.969 0.006 0.003 0.008 0.008 0.006 0.200 0.237 0.250 17 11.177 0.390 0.213 1.978 1.976 1.976 1.983 1.969 0.008 0.007 0.008 0.005 0.006 0.230 0.230 0.198 18 11.236 0.383 0.274 1.977 1.978 1.975 1.971 1.959 0.005 0.003 0.009 0.010 0.004 0.182 0.243 0.263 19 11.201 0.369 0.221 1.972 1.982 1.974 1.981 1.973 0.006 0.004 0.007 0.005 0.007 0.232 0.231 0.237 20 11.171 0.170 0.358 1.979 1.979 1.982 1.975 1.978 0.006 0.006 0.004 0.006 0.007 0.244 0.231 0.245 21 11.200 0.367 0.222 1.972 1.981 1.974 1.981 1.973 0.006 0.004 0.007 0.005 0.007 0.232 0.231 0.236 22 11.163 0.170 0.355 1.979 1.979 1.982 1.975 1.979 0.006 0.006 0.004 0.006 0.006 0.242 0.230 0.243 23 11.185 0.363 0.222 1.972 1.981 1.974 1.983 1.972 0.007 0.005 0.006 0.004 0.007 0.230 0.228 0.231 24 11.206 0.429 0.218 1.974 1.988 1.970 1.979 1.970 0.009 0.004 0.005 0.005 0.010 0.225 0.188 0.232 37 11.233 0.407 0.215 1.979 1.980 1.973 1.977 1.978 0.003 0.005 0.007 0.006 0.005 0.222 0.235 0.241 38 11.217 0.408 0.200 1.977 1.978 1.976 1.981 1.976 0.006 0.005 0.007 0.004 0.006 0.238 0.227 0.227 39 11.205 0.340 0.249 1.977 1.980 1.973 1.978 1.977 0.004 0.004 0.006 0.005 0.005 0.231 0.237 0.238 40 11.203 0.382 0.213 1.978 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.236 0.229 0.229 41 11.203 0.337 0.250 1.978 1.980 1.972 1.978 1.977 0.004 0.004 0.006 0.005 0.005 0.231 0.237 0.238 42 11.205 0.384 0.212 1.978 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.236 0.229 0.229 43 11.225 0.431 0.191 1.975 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.215 0.226 0.243 44 11.223 0.360 0.247 1.979 1.975 1.971 1.981 1.976 0.006 0.006 0.007 0.005 0.004 0.243 0.241 0.222 45 11.211 0.394 0.208 1.977 1.980 1.977 1.978 1.976 0.005 0.004 0.007 0.006 0.005 0.227 0.226 0.241 46 11.205 0.399 0.198 1.976 1.981 1.975 1.982 1.974 0.007 0.005 0.007 0.005 0.007 0.229 0.238 0.223 47 11.228 0.435 0.189 1.975 1.980 1.977 1.980 1.978 0.006 0.005 0.008 0.006 0.006 0.215 0.226 0.243 48 11.221 0.358 0.247 1.979 1.975 1.971 1.980 1.976 0.005 0.006 0.007 0.005 0.004 0.243 0.240 0.223 61 11.174 0.339 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.171 0.323 0.243 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.234 0.231 63 11.172 0.334 0.234 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 64 11.158 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.226 0.231 65 11.173 0.335 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 66 11.159 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.226 0.231 67 11.176 0.337 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.233 0.227 68 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 0.230 0.228 0.230 69 11.177 0.345 0.229 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.225 70 11.177 0.342 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 71 11.177 0.344 0.229 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.225 72 11.177 0.341 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.321 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 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 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 11.184 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 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 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 = 411 MB siesta: ============================== Begin CG move = 50 ============================== outcoor: Atomic coordinates (fractional): 0.49277417 0.44223336 0.38013204 2 1 O 0.48138386 0.91724421 0.38130902 2 2 O 0.98398190 0.16004410 0.38074683 2 3 O 1.01293111 0.66204815 0.38303611 2 4 O 0.65230779 0.16199069 0.38067199 2 5 O 0.62173017 0.66258657 0.38311387 2 6 O 0.81714057 0.43545386 0.38010152 2 7 O 0.81850354 0.90361737 0.38140691 2 8 O 0.14126040 0.44139137 0.37991091 2 9 O 0.15412945 0.91737750 0.38135694 2 10 O 0.31813741 0.18226182 0.38004406 2 11 O 0.31695596 0.63558472 0.40631120 2 12 O 0.65980467 0.32538542 0.37505468 3 13 Zn 0.64605445 0.84620924 0.36813749 3 14 Zn 0.97170233 0.32081768 0.37482326 3 15 Zn 0.98959869 0.84561419 0.36838910 3 16 Zn 0.31771142 0.34262419 0.36751403 3 17 Zn 0.31788803 0.86334711 0.36515342 3 18 Zn 0.48098587 0.08888194 0.37005364 3 19 Zn 0.62523839 0.52525598 0.34847843 3 20 Zn 0.15689961 0.08845467 0.37004792 3 21 Zn 0.01073074 0.52385369 0.34880979 3 22 Zn 0.81760593 0.07472888 0.37104877 3 23 Zn 0.81777554 0.60903558 0.38325709 3 24 Zn 0.64968973 0.35186161 0.32761262 2 25 O 0.65278414 0.83828060 0.32463966 2 26 O 0.98565019 0.35258130 0.32746037 2 27 O 0.98198650 0.83808880 0.32481356 2 28 O 0.31754400 0.33176576 0.32464086 2 29 O 0.31821784 0.83245232 0.32367134 2 30 O 0.48585648 0.08737680 0.32415791 2 31 O 0.49450708 0.58502987 0.31995281 2 32 O 0.14994667 0.08525954 0.32407462 2 33 O 0.14118688 0.58575090 0.32047332 2 34 O 0.81729793 0.09677487 0.32462169 2 35 O 0.81852275 0.58740920 0.32957457 2 36 O 0.81746432 0.41895195 0.30921626 3 37 Zn 0.81752344 0.93098793 0.31060329 3 38 Zn 0.15988920 0.41288790 0.30818819 3 39 Zn 0.15002228 0.92103179 0.30948140 3 40 Zn 0.47599405 0.41283242 0.30807848 3 41 Zn 0.48557493 0.92244654 0.30946760 3 42 Zn 0.64964672 0.17446985 0.31020526 3 43 Zn 0.65887891 0.68276983 0.30692108 3 44 Zn 0.31730118 0.16228055 0.30935867 3 45 Zn 0.31759365 0.66684035 0.30924116 3 46 Zn 0.98610370 0.17347733 0.31042339 3 47 Zn 0.97670114 0.68255818 0.30702002 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 0.16299880 0.58537489 0.39382335 1 133 Al 0.47429260 0.58464258 0.39369189 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 -5.0867 D Electric field for dipole correction = -0.000000 0.000000 0.001406 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.5056 -118089.5278 -118089.5278 0.0199 -4.0855 Dipole moment in unit cell = 0.0000 -0.0000 -4.7965 D Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e siesta: 2 -118089.5105 -118089.5053 -118089.5054 0.0043 -4.1256 Dipole moment in unit cell = 0.0000 -0.0000 -4.9114 D Electric field for dipole correction = -0.000000 0.000000 0.001358 Ry/Bohr/e siesta: 3 -118089.5068 -118089.5141 -118089.5141 0.0071 -4.1098 Dipole moment in unit cell = 0.0000 -0.0000 -5.0712 D Electric field for dipole correction = -0.000000 0.000000 0.001402 Ry/Bohr/e siesta: 4 -118089.5050 -118089.5058 -118089.5058 0.0014 -4.0900 Dipole moment in unit cell = 0.0000 -0.0000 -5.0648 D Electric field for dipole correction = -0.000000 0.000000 0.001400 Ry/Bohr/e siesta: 5 -118089.5051 -118089.5056 -118089.5056 0.0012 -4.0909 Dipole moment in unit cell = 0.0000 -0.0000 -5.0325 D Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e siesta: 6 -118089.5051 -118089.5048 -118089.5048 0.0005 -4.0949 Dipole moment in unit cell = 0.0000 -0.0000 -5.0409 D Electric field for dipole correction = -0.000000 0.000000 0.001393 Ry/Bohr/e siesta: E_KS(eV) = -118089.5048 siesta: Atomic forces (eV/Ang): 1 -0.281526 -0.176215 -0.141924 2 0.207146 0.221001 -0.087180 3 -0.010060 -0.165577 0.123633 4 0.037725 -0.162192 0.141978 5 0.102860 0.168394 0.098008 6 0.221574 -0.139925 0.034327 7 0.078080 0.270731 -0.009814 8 -0.221026 -0.060123 -0.068883 9 0.345448 0.139159 0.051809 10 -0.100077 0.163582 -0.086958 11 0.059310 -0.061428 -0.082545 12 0.604952 -0.082902 -0.249360 13 0.172675 -0.225855 -0.009967 14 -0.026941 0.107300 -0.254286 15 0.108111 0.177843 -0.154745 16 0.199481 0.093572 -0.320789 17 -0.084117 -0.131309 0.003488 18 -0.065293 0.086401 -0.043399 19 -0.118487 -0.287392 -0.065147 20 0.232396 -0.295209 -0.063834 21 0.167000 -0.250853 -0.068067 22 -0.146078 -0.211646 -0.112903 23 -0.019683 -0.101402 -0.000385 24 -0.016865 -0.041062 0.348079 25 -0.130867 0.053326 0.028711 26 0.032981 0.057813 -0.028044 27 0.096992 -0.076062 0.063120 28 -0.012029 0.082384 -0.067908 29 0.063648 0.181932 0.196244 30 -0.006695 -0.047438 -0.021768 31 0.059448 0.114209 0.018823 32 0.019018 0.117225 0.145732 33 -0.075991 0.288956 0.078330 34 0.023692 0.050834 0.019784 35 0.030574 -0.018737 0.003524 36 -0.099931 -0.033799 -0.101519 37 0.030823 0.012097 -0.068482 38 0.059437 -0.230601 0.078873 39 -0.102711 -0.094441 -0.124277 40 0.039782 -0.138481 0.087986 41 0.010864 -0.239027 -0.092016 42 -0.097643 -0.246573 0.117303 43 0.038485 -0.135141 0.088348 44 0.029200 -0.034834 0.062739 45 0.044068 0.061181 0.010136 46 0.003959 0.215354 -0.007050 47 -0.070997 -0.144623 0.145441 48 0.014612 -0.042559 0.148270 49 -0.011025 0.170829 0.780543 50 -0.005507 -0.056244 0.670250 51 -0.001602 -0.042543 0.061082 52 -0.027654 -0.070329 0.353216 53 0.010357 -0.057678 0.001164 54 0.033646 -0.061247 0.356857 55 -0.006594 0.310120 0.916468 56 0.273792 -0.026653 0.278339 57 0.001867 0.296828 0.881565 58 -0.269818 -0.046584 0.196775 59 -0.000690 0.128761 0.637986 60 -0.002019 -0.104373 0.669738 61 -0.005759 0.034725 0.078599 62 -0.004765 0.025977 -0.329885 63 0.002365 0.057812 0.038476 64 -0.147441 0.066483 -0.001412 65 0.011814 0.049875 0.050835 66 0.160657 0.058057 0.002625 67 -0.008426 -0.253338 -0.326930 68 -0.004993 0.023411 -0.087207 69 0.084773 -0.257794 -0.271614 70 -0.015788 0.270524 -0.222614 71 -0.072509 -0.251331 -0.295907 72 0.023457 0.275700 -0.230857 73 0.000177 0.014828 -0.022638 74 -0.001460 -0.009461 0.134012 75 0.011299 0.008536 -0.020348 76 0.041076 -0.003120 0.098553 77 -0.007015 0.007551 -0.027273 78 -0.034573 -0.004630 0.086103 79 0.001437 0.049452 0.073025 80 0.001939 -0.026950 0.036030 81 -0.018315 0.061575 0.103000 82 -0.003670 -0.049736 0.067791 83 0.019459 0.061207 0.110129 84 0.003179 -0.052216 0.076927 85 0.005126 -0.009940 0.078753 86 0.016654 0.078309 0.010271 87 -0.002922 0.005663 0.091018 88 -0.004817 0.081330 0.059317 89 -0.004307 -0.011748 0.084229 90 -0.014774 0.077490 0.014906 91 0.011500 -0.033076 -0.153859 92 0.011103 0.001634 -0.121906 93 0.001203 -0.044161 -0.179936 94 0.001867 0.002746 -0.122565 95 -0.013615 -0.036497 -0.163274 96 -0.013494 0.006156 -0.120032 97 0.000467 0.031800 0.157237 98 0.001299 0.009623 0.178369 99 -0.001682 0.034997 0.162194 100 -0.003609 0.012089 0.183228 101 0.001779 0.033867 0.162313 102 0.003961 0.011518 0.184283 103 0.001970 -0.012252 0.042458 104 0.001946 -0.026363 0.021856 105 0.001144 -0.013367 0.036019 106 0.001813 -0.025709 0.015071 107 -0.002714 -0.012421 0.036827 108 -0.002587 -0.025064 0.018343 109 -0.002134 -0.170482 -0.166149 110 -0.001999 -0.165464 -0.182167 111 0.001937 -0.169591 -0.166278 112 0.001745 -0.164910 -0.181489 113 -0.000875 -0.167610 -0.167781 114 -0.000677 -0.164308 -0.185079 115 0.001606 0.056464 -0.209036 116 0.000817 0.080867 -0.205246 117 -0.002245 0.056132 -0.207980 118 -0.002544 0.079207 -0.206402 119 0.000329 0.053545 -0.207135 120 -0.000132 0.079955 -0.202092 121 0.000421 0.070607 -0.343922 122 0.000411 0.062112 -0.338195 123 0.000001 0.071594 -0.337770 124 0.000211 0.063116 -0.334568 125 -0.000525 0.069992 -0.351857 126 -0.000378 0.060795 -0.349573 127 0.000017 -0.029212 -0.204372 128 0.000073 -0.030828 -0.206356 129 0.000034 -0.029959 -0.209242 130 -0.000052 -0.031104 -0.208596 131 -0.000037 -0.028100 -0.196073 132 -0.000086 -0.029218 -0.194753 133 -0.816184 -0.170303 -0.415734 134 -0.111230 0.401669 0.096806 ---------------------------------------- Tot 0.544811 -0.622497 -0.519083 ---------------------------------------- Max 0.916468 Res 0.167600 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.816184 constrained Stress-tensor-Voigt (kbar): -16.98 -15.49 -6.74 -0.14 -0.05 -0.06 (Free)E + p*V (eV/cell) -118046.2568 Target enthalpy (eV/cell) -118089.5048 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 1.930 0.489 0.034 0.204 0.219 0.159 0.098 0.073 0.129 0.139 0.084 0.078 0.108 0.116 134 1.924 0.484 0.034 0.201 0.219 0.158 0.096 0.074 0.133 0.138 0.085 0.077 0.107 0.116 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.781 1.820 -0.025 1.752 1.767 1.722 -0.102 -0.092 -0.090 0.005 0.007 0.003 0.005 0.009 2 6.780 1.865 -0.037 1.682 1.868 1.662 -0.087 -0.137 -0.068 0.007 0.007 0.005 0.007 0.006 3 6.797 1.842 -0.031 1.617 1.927 1.711 -0.063 -0.146 -0.088 0.006 0.006 0.003 0.006 0.007 4 6.757 1.814 -0.020 1.772 1.762 1.667 -0.096 -0.089 -0.079 0.008 0.006 0.003 0.005 0.005 5 6.795 1.841 -0.031 1.617 1.929 1.710 -0.066 -0.146 -0.087 0.006 0.006 0.003 0.006 0.007 6 6.760 1.816 -0.020 1.770 1.758 1.675 -0.096 -0.088 -0.082 0.008 0.006 0.003 0.005 0.005 7 6.782 1.859 -0.039 1.643 1.912 1.696 -0.081 -0.140 -0.096 0.006 0.007 0.003 0.006 0.008 8 6.788 1.860 -0.037 1.678 1.895 1.664 -0.089 -0.142 -0.070 0.007 0.006 0.005 0.007 0.005 9 6.766 1.819 -0.023 1.739 1.762 1.718 -0.097 -0.090 -0.089 0.005 0.007 0.003 0.004 0.009 10 6.780 1.865 -0.037 1.681 1.869 1.664 -0.087 -0.137 -0.068 0.007 0.007 0.005 0.007 0.006 11 6.786 1.851 -0.034 1.628 1.913 1.704 -0.071 -0.145 -0.086 0.005 0.006 0.004 0.006 0.007 12 6.744 1.748 0.016 1.754 1.734 1.671 -0.059 -0.073 -0.069 0.004 0.004 0.005 0.004 0.004 25 6.786 1.885 -0.051 1.737 1.742 1.753 -0.108 -0.108 -0.098 0.008 0.007 0.007 0.006 0.006 26 6.795 1.860 -0.042 1.726 1.748 1.770 -0.092 -0.105 -0.103 0.006 0.007 0.006 0.008 0.006 27 6.788 1.885 -0.051 1.739 1.744 1.752 -0.108 -0.108 -0.098 0.008 0.007 0.007 0.006 0.006 28 6.793 1.860 -0.041 1.728 1.747 1.767 -0.092 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.807 1.863 -0.045 1.770 1.745 1.744 -0.104 -0.105 -0.094 0.007 0.008 0.006 0.007 0.006 30 6.798 1.863 -0.044 1.740 1.737 1.775 -0.099 -0.101 -0.104 0.006 0.007 0.005 0.008 0.006 31 6.791 1.861 -0.041 1.730 1.767 1.739 -0.094 -0.108 -0.095 0.006 0.007 0.006 0.007 0.006 32 6.809 1.868 -0.048 1.763 1.809 1.708 -0.107 -0.112 -0.102 0.007 0.006 0.006 0.005 0.008 33 6.792 1.861 -0.041 1.729 1.770 1.739 -0.094 -0.109 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.809 1.868 -0.048 1.762 1.809 1.707 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.005 0.008 35 6.787 1.863 -0.041 1.719 1.773 1.735 -0.092 -0.109 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.777 1.907 -0.060 1.788 1.736 1.695 -0.109 -0.108 -0.107 0.007 0.006 0.008 0.006 0.008 49 6.818 1.856 -0.043 1.771 1.734 1.775 -0.105 -0.100 -0.105 0.007 0.007 0.006 0.008 0.007 50 6.814 1.855 -0.041 1.762 1.758 1.758 -0.104 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.831 1.856 -0.044 1.780 1.751 1.771 -0.108 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.823 1.855 -0.042 1.769 1.756 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.833 1.856 -0.045 1.782 1.751 1.771 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.823 1.855 -0.042 1.769 1.756 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.805 1.856 -0.040 1.749 1.752 1.762 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.828 1.858 -0.045 1.776 1.748 1.773 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.805 1.856 -0.040 1.750 1.751 1.762 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 58 6.828 1.858 -0.045 1.776 1.747 1.773 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.855 -0.041 1.753 1.761 1.762 -0.101 -0.108 -0.102 0.007 0.007 0.006 0.008 0.007 60 6.819 1.854 -0.041 1.763 1.761 1.761 -0.103 -0.108 -0.102 0.007 0.007 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.766 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.761 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.212 0.400 0.233 1.974 1.978 1.973 1.989 1.963 0.009 0.006 0.006 0.002 0.006 0.248 0.224 0.201 14 11.194 0.362 0.239 1.974 1.982 1.975 1.975 1.969 0.006 0.003 0.008 0.008 0.006 0.199 0.237 0.251 15 11.211 0.406 0.233 1.974 1.978 1.973 1.989 1.962 0.009 0.006 0.006 0.002 0.006 0.245 0.223 0.199 16 11.189 0.356 0.241 1.973 1.982 1.975 1.975 1.969 0.006 0.003 0.008 0.008 0.006 0.200 0.237 0.250 17 11.177 0.390 0.212 1.978 1.976 1.976 1.983 1.969 0.008 0.007 0.008 0.005 0.006 0.230 0.230 0.198 18 11.235 0.382 0.275 1.977 1.978 1.975 1.971 1.959 0.005 0.003 0.009 0.010 0.004 0.183 0.243 0.263 19 11.200 0.368 0.221 1.972 1.982 1.974 1.981 1.973 0.006 0.004 0.007 0.005 0.007 0.232 0.231 0.237 20 11.170 0.170 0.359 1.979 1.979 1.982 1.975 1.979 0.006 0.006 0.004 0.006 0.007 0.244 0.231 0.245 21 11.198 0.365 0.223 1.972 1.981 1.974 1.981 1.972 0.006 0.004 0.007 0.005 0.007 0.232 0.231 0.236 22 11.162 0.169 0.356 1.979 1.979 1.982 1.975 1.979 0.006 0.006 0.004 0.006 0.006 0.243 0.230 0.243 23 11.184 0.362 0.222 1.972 1.981 1.974 1.983 1.972 0.007 0.004 0.006 0.004 0.007 0.230 0.228 0.231 24 11.206 0.425 0.219 1.974 1.987 1.970 1.979 1.970 0.009 0.004 0.005 0.005 0.010 0.225 0.190 0.232 37 11.233 0.409 0.213 1.979 1.980 1.973 1.977 1.978 0.004 0.005 0.007 0.006 0.005 0.222 0.234 0.241 38 11.217 0.407 0.200 1.977 1.978 1.976 1.981 1.976 0.006 0.005 0.007 0.004 0.006 0.238 0.227 0.228 39 11.205 0.340 0.249 1.977 1.980 1.973 1.978 1.977 0.004 0.004 0.006 0.005 0.005 0.232 0.237 0.238 40 11.204 0.382 0.213 1.978 1.979 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.236 0.229 0.229 41 11.203 0.337 0.251 1.978 1.980 1.972 1.978 1.977 0.004 0.004 0.006 0.005 0.005 0.231 0.237 0.238 42 11.205 0.385 0.212 1.978 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.236 0.229 0.229 43 11.226 0.432 0.191 1.975 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.215 0.226 0.243 44 11.224 0.362 0.246 1.979 1.975 1.971 1.981 1.976 0.006 0.006 0.007 0.005 0.004 0.243 0.241 0.222 45 11.211 0.394 0.208 1.977 1.980 1.977 1.978 1.976 0.005 0.004 0.007 0.006 0.005 0.227 0.226 0.241 46 11.205 0.400 0.197 1.976 1.981 1.975 1.982 1.974 0.007 0.005 0.007 0.005 0.007 0.229 0.238 0.223 47 11.228 0.435 0.189 1.975 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.215 0.226 0.243 48 11.222 0.361 0.245 1.979 1.976 1.971 1.980 1.976 0.005 0.006 0.007 0.005 0.004 0.243 0.240 0.223 61 11.174 0.339 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.172 0.323 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.234 0.231 63 11.173 0.334 0.234 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 64 11.158 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.226 0.231 65 11.173 0.335 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 66 11.159 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.226 0.231 67 11.176 0.337 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.233 0.226 68 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 0.230 0.228 0.230 69 11.176 0.345 0.229 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.225 70 11.177 0.342 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 71 11.176 0.344 0.229 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.225 72 11.177 0.341 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.321 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 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 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 11.184 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 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 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 = 0.0315 * Maximum dynamic memory allocated = 412 MB siesta: ============================== Begin CG move = 51 ============================== outcoor: Atomic coordinates (fractional): 0.49305606 0.43997994 0.38011921 2 1 O 0.48230784 0.91771929 0.38105873 2 2 O 0.98367917 0.15836353 0.38138149 2 3 O 1.01200522 0.66257918 0.38332522 2 4 O 0.65308793 0.16254635 0.38123486 2 5 O 0.62315344 0.66283297 0.38329220 2 6 O 0.81738448 0.43570732 0.37971595 2 7 O 0.81782805 0.90210080 0.38109576 2 8 O 0.14160940 0.44035754 0.37997282 2 9 O 0.15371053 0.91748669 0.38117410 2 10 O 0.31861513 0.18313289 0.37996220 2 11 O 0.31874626 0.63574139 0.40496442 2 12 O 0.66069501 0.32424832 0.37551648 3 13 Zn 0.64593608 0.84636421 0.36746522 3 14 Zn 0.97336644 0.32123706 0.37506328 3 15 Zn 0.99049608 0.84577244 0.36774671 3 16 Zn 0.31680712 0.34091923 0.36716587 3 17 Zn 0.31796546 0.86210658 0.36500727 3 18 Zn 0.48055533 0.08857097 0.36988963 3 19 Zn 0.63123825 0.52461429 0.34817933 3 20 Zn 0.15849697 0.08815264 0.36983323 3 21 Zn 0.00544129 0.52401370 0.34834512 3 22 Zn 0.81750399 0.07264993 0.37107445 3 23 Zn 0.81762284 0.60986640 0.38473312 3 24 Zn 0.64988367 0.35170920 0.32756078 2 25 O 0.65247667 0.83817828 0.32433144 2 26 O 0.98612706 0.35165350 0.32741422 2 27 O 0.98249010 0.83773350 0.32450046 2 28 O 0.31772512 0.33289451 0.32449822 2 29 O 0.31833264 0.83178902 0.32329085 2 30 O 0.48696920 0.08888646 0.32417460 2 31 O 0.49529119 0.58645827 0.32025387 2 32 O 0.14887353 0.08729402 0.32414296 2 33 O 0.14095076 0.58726711 0.32065252 2 34 O 0.81745215 0.09715748 0.32458926 2 35 O 0.81857982 0.58753586 0.32903363 2 36 O 0.81764634 0.41878585 0.30913587 3 37 Zn 0.81779319 0.93085341 0.31087158 3 38 Zn 0.16001191 0.41200033 0.30832000 3 39 Zn 0.15016942 0.92221971 0.30967073 3 40 Zn 0.47618345 0.41286493 0.30815776 3 41 Zn 0.48521212 0.92189325 0.30964095 3 42 Zn 0.65054562 0.17632789 0.31047600 3 43 Zn 0.65893301 0.68325365 0.30696222 3 44 Zn 0.31758214 0.16289864 0.30940809 3 45 Zn 0.31781122 0.66893261 0.30934888 3 46 Zn 0.98503776 0.17569394 0.31080201 3 47 Zn 0.97684401 0.68268720 0.30718891 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 0.15972071 0.58405989 0.39301689 1 133 Al 0.47428849 0.58557485 0.39327937 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 -4.5740 D Electric field for dipole correction = -0.000000 0.000000 0.001264 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.6503 -118089.4991 -118089.4991 0.0426 -4.1781 Dipole moment in unit cell = 0.0000 -0.0000 -6.6045 D Electric field for dipole correction = -0.000000 0.000000 0.001825 Ry/Bohr/e siesta: 2 -118089.7272 -118089.5580 -118089.5580 0.0217 -3.8981 Dipole moment in unit cell = 0.0000 -0.0000 -5.6381 D Electric field for dipole correction = -0.000000 0.000000 0.001558 Ry/Bohr/e siesta: 3 -118089.6303 -118089.5514 -118089.5515 0.0207 -4.0252 Dipole moment in unit cell = 0.0000 -0.0000 -5.4656 D Electric field for dipole correction = -0.000000 0.000000 0.001511 Ry/Bohr/e siesta: 4 -118089.6274 -118089.5680 -118089.5680 0.0140 -4.0431 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: 5 -118089.6246 -118089.5953 -118089.5953 0.0065 -4.1220 Dipole moment in unit cell = 0.0000 -0.0000 -4.9434 D Electric field for dipole correction = -0.000000 0.000000 0.001366 Ry/Bohr/e siesta: 6 -118089.6195 -118089.6048 -118089.6048 0.0030 -4.1098 Dipole moment in unit cell = 0.0000 -0.0000 -4.9537 D Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e siesta: 7 -118089.6193 -118089.6080 -118089.6080 0.0034 -4.1103 Dipole moment in unit cell = 0.0000 -0.0000 -4.9574 D Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e siesta: 8 -118089.6187 -118089.6118 -118089.6118 0.0008 -4.1137 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: 9 -118089.6187 -118089.6119 -118089.6119 0.0008 -4.1133 Dipole moment in unit cell = 0.0000 -0.0000 -4.9538 D Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e siesta: 10 -118089.6186 -118089.6155 -118089.6155 0.0005 -4.1144 Dipole moment in unit cell = 0.0000 -0.0000 -4.9547 D Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e siesta: 11 -118089.6186 -118089.6162 -118089.6162 0.0003 -4.1138 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: E_KS(eV) = -118089.6170 siesta: Atomic forces (eV/Ang): 1 -0.200183 0.333447 -0.073333 2 -0.002251 0.120940 -0.194411 3 0.095237 0.191420 -0.023573 4 -0.256518 -0.099426 0.032425 5 -0.016953 -0.341606 0.025120 6 0.234319 -0.147027 0.007479 7 0.154755 0.506709 -0.024775 8 0.021295 -0.130955 -0.118813 9 0.116364 -0.086091 -0.151517 10 0.079808 0.096182 -0.179964 11 0.026426 -0.428420 0.012284 12 -0.729346 -0.025922 -0.244269 13 -0.040096 -0.003324 0.072981 14 -0.093362 0.003996 0.020243 15 0.061133 -0.349239 0.026287 16 0.071547 0.114484 -0.123499 17 0.152580 0.125629 0.073448 18 -0.032292 0.091515 0.089416 19 0.109497 -0.056084 0.054941 20 -0.187588 -0.323407 0.081029 21 -0.000267 -0.077780 0.100813 22 -0.055559 -0.279345 0.031913 23 -0.023723 -0.057701 0.083508 24 -0.021315 -0.073299 0.261585 25 -0.068600 0.083761 0.013078 26 0.086259 0.173675 0.063919 27 0.007297 0.028486 0.119910 28 -0.017388 0.250722 0.050162 29 0.076950 0.038103 0.242117 30 -0.074555 0.317179 0.256860 31 -0.054059 -0.104142 0.005910 32 0.023885 -0.067137 0.183384 33 0.057773 0.128370 0.066156 34 0.000809 -0.222426 0.143329 35 -0.000861 -0.119097 0.087305 36 -0.056988 -0.064398 -0.101900 37 0.009782 -0.063154 -0.188060 38 0.006248 -0.106134 -0.104657 39 -0.186960 0.296615 -0.197708 40 0.025584 -0.202989 -0.100634 41 0.093097 0.000292 -0.089911 42 -0.036240 0.064423 -0.067105 43 -0.043581 0.022043 0.056816 44 -0.041685 -0.152062 -0.139905 45 0.028429 -0.035972 -0.060237 46 0.004739 -0.082385 -0.198600 47 0.037448 -0.065830 0.050448 48 0.051201 -0.112087 -0.215769 49 -0.003920 0.165956 0.783921 50 -0.004026 -0.062330 0.734819 51 -0.004441 -0.041916 0.155037 52 -0.017504 -0.056267 0.445307 53 0.010499 -0.053461 0.059821 54 0.023323 -0.058218 0.431857 55 -0.004340 0.331358 0.944448 56 0.276298 -0.027609 0.295227 57 0.000484 0.318837 0.922643 58 -0.274532 -0.046612 0.261109 59 -0.001126 0.131753 0.676759 60 0.001668 -0.101253 0.693889 61 -0.003106 0.037322 0.102745 62 0.001438 0.046867 -0.329187 63 0.024725 0.058996 0.052249 64 -0.151049 0.072907 0.005555 65 -0.012934 0.056709 0.059060 66 0.158988 0.066603 0.016488 67 -0.008068 -0.248578 -0.332720 68 -0.005965 0.024203 -0.091473 69 0.092667 -0.282615 -0.284259 70 -0.025038 0.269190 -0.210367 71 -0.080023 -0.274417 -0.303538 72 0.033338 0.283953 -0.226012 73 -0.000306 0.013644 -0.032084 74 -0.002460 -0.012612 0.135060 75 0.008190 0.008854 -0.020954 76 0.040718 -0.004664 0.098833 77 -0.003446 0.007936 -0.028764 78 -0.033144 -0.006719 0.085350 79 0.001772 0.049253 0.077740 80 0.001524 -0.026807 0.035817 81 -0.018148 0.066045 0.101467 82 -0.001048 -0.050185 0.064657 83 0.019098 0.065454 0.110166 84 0.001065 -0.053181 0.074388 85 0.002459 -0.011782 0.083653 86 0.016755 0.080013 0.012510 87 -0.003285 0.003150 0.089625 88 -0.005184 0.081915 0.060073 89 -0.001273 -0.013933 0.088369 90 -0.014534 0.079189 0.015786 91 0.009321 -0.032361 -0.154598 92 0.009874 0.001550 -0.121381 93 0.001702 -0.044699 -0.181227 94 0.002126 0.005120 -0.119637 95 -0.011933 -0.035899 -0.164251 96 -0.012521 0.005952 -0.119399 97 0.000528 0.032470 0.157450 98 0.001406 0.009436 0.178356 99 -0.001134 0.035499 0.161146 100 -0.003570 0.011675 0.182979 101 0.001094 0.034461 0.161513 102 0.003820 0.011140 0.184109 103 0.001880 -0.012173 0.042154 104 0.001849 -0.026781 0.020528 105 0.000807 -0.013420 0.036456 106 0.001523 -0.025727 0.014688 107 -0.002267 -0.012497 0.037024 108 -0.002252 -0.025092 0.017817 109 -0.001743 -0.170526 -0.165956 110 -0.001871 -0.165103 -0.182191 111 0.001446 -0.169665 -0.166024 112 0.001564 -0.164641 -0.181438 113 -0.000773 -0.167887 -0.166936 114 -0.000619 -0.164193 -0.185136 115 0.001395 0.055959 -0.208822 116 0.000527 0.081220 -0.204894 117 -0.001937 0.055646 -0.207886 118 -0.002179 0.079554 -0.206115 119 0.000236 0.053266 -0.207485 120 -0.000211 0.080207 -0.201997 121 0.000325 0.070831 -0.343314 122 0.000373 0.062081 -0.337543 123 -0.000026 0.071844 -0.337246 124 0.000202 0.063015 -0.334005 125 -0.000397 0.070223 -0.351291 126 -0.000323 0.060752 -0.348917 127 0.000001 -0.029299 -0.205133 128 0.000076 -0.030940 -0.207106 129 0.000031 -0.030066 -0.210004 130 -0.000053 -0.031246 -0.209359 131 -0.000018 -0.028191 -0.196837 132 -0.000088 -0.029336 -0.195502 133 0.459166 0.224169 0.070749 134 0.413577 -0.418086 -0.381291 ---------------------------------------- Tot 0.299142 -0.654262 0.091339 ---------------------------------------- Max 0.944448 Res 0.172626 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.729346 constrained Stress-tensor-Voigt (kbar): -16.89 -15.61 -6.52 0.01 0.07 0.05 (Free)E + p*V (eV/cell) -118046.5874 Target enthalpy (eV/cell) -118089.6170 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 1.932 0.485 0.034 0.201 0.223 0.157 0.097 0.072 0.134 0.140 0.087 0.074 0.110 0.118 134 1.929 0.479 0.035 0.204 0.224 0.159 0.098 0.071 0.128 0.141 0.087 0.074 0.111 0.118 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.762 1.815 -0.020 1.732 1.766 1.715 -0.094 -0.091 -0.088 0.005 0.006 0.003 0.004 0.009 2 6.778 1.866 -0.037 1.680 1.865 1.664 -0.086 -0.136 -0.068 0.007 0.007 0.005 0.007 0.006 3 6.785 1.845 -0.031 1.610 1.919 1.709 -0.064 -0.145 -0.087 0.006 0.006 0.003 0.006 0.007 4 6.765 1.816 -0.021 1.772 1.761 1.675 -0.096 -0.088 -0.082 0.008 0.006 0.003 0.005 0.005 5 6.791 1.842 -0.030 1.613 1.923 1.713 -0.063 -0.146 -0.088 0.006 0.006 0.003 0.006 0.007 6 6.761 1.815 -0.020 1.772 1.760 1.672 -0.096 -0.088 -0.081 0.008 0.006 0.003 0.005 0.005 7 6.782 1.863 -0.042 1.648 1.901 1.700 -0.084 -0.137 -0.098 0.006 0.007 0.003 0.007 0.008 8 6.789 1.862 -0.038 1.679 1.891 1.666 -0.089 -0.142 -0.071 0.007 0.006 0.005 0.007 0.005 9 6.772 1.818 -0.022 1.744 1.765 1.719 -0.099 -0.091 -0.088 0.005 0.007 0.003 0.004 0.009 10 6.778 1.866 -0.037 1.680 1.864 1.663 -0.086 -0.136 -0.068 0.007 0.007 0.005 0.007 0.006 11 6.790 1.851 -0.034 1.630 1.910 1.707 -0.070 -0.144 -0.087 0.005 0.006 0.004 0.006 0.007 12 6.743 1.744 0.018 1.757 1.734 1.672 -0.060 -0.071 -0.070 0.004 0.004 0.004 0.003 0.004 25 6.790 1.886 -0.052 1.735 1.749 1.753 -0.108 -0.109 -0.099 0.008 0.007 0.007 0.006 0.006 26 6.804 1.860 -0.043 1.731 1.755 1.771 -0.093 -0.106 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.792 1.885 -0.052 1.737 1.750 1.755 -0.109 -0.109 -0.099 0.008 0.007 0.007 0.006 0.006 28 6.802 1.860 -0.043 1.731 1.753 1.770 -0.093 -0.106 -0.104 0.006 0.007 0.006 0.008 0.006 29 6.815 1.863 -0.046 1.775 1.750 1.745 -0.106 -0.106 -0.094 0.007 0.008 0.006 0.007 0.006 30 6.805 1.862 -0.045 1.739 1.745 1.778 -0.099 -0.104 -0.106 0.006 0.007 0.005 0.008 0.006 31 6.789 1.861 -0.040 1.730 1.767 1.737 -0.095 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.803 1.868 -0.047 1.760 1.810 1.702 -0.106 -0.113 -0.101 0.007 0.006 0.005 0.005 0.008 33 6.792 1.861 -0.041 1.729 1.770 1.740 -0.095 -0.109 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.802 1.868 -0.047 1.761 1.808 1.701 -0.106 -0.113 -0.100 0.007 0.006 0.005 0.005 0.008 35 6.789 1.863 -0.041 1.716 1.777 1.737 -0.092 -0.109 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.789 1.905 -0.062 1.790 1.753 1.698 -0.111 -0.111 -0.109 0.008 0.006 0.008 0.006 0.008 49 6.818 1.856 -0.043 1.773 1.732 1.776 -0.105 -0.099 -0.106 0.007 0.007 0.006 0.008 0.007 50 6.813 1.855 -0.041 1.761 1.758 1.757 -0.103 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.830 1.856 -0.044 1.780 1.749 1.770 -0.108 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.822 1.855 -0.042 1.768 1.755 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.856 -0.045 1.781 1.750 1.771 -0.108 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.822 1.855 -0.042 1.769 1.755 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.804 1.856 -0.040 1.747 1.753 1.761 -0.099 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.828 1.858 -0.045 1.776 1.748 1.773 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.802 1.856 -0.040 1.747 1.752 1.760 -0.099 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.827 1.857 -0.045 1.776 1.747 1.773 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.855 -0.041 1.754 1.759 1.763 -0.101 -0.108 -0.102 0.007 0.007 0.006 0.008 0.007 60 6.818 1.854 -0.041 1.763 1.761 1.761 -0.103 -0.108 -0.102 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.766 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.761 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.209 0.399 0.234 1.974 1.978 1.972 1.989 1.962 0.010 0.006 0.006 0.002 0.006 0.247 0.222 0.202 14 11.192 0.355 0.242 1.974 1.982 1.976 1.975 1.969 0.006 0.004 0.008 0.008 0.006 0.200 0.236 0.252 15 11.217 0.414 0.229 1.975 1.978 1.973 1.989 1.963 0.009 0.006 0.006 0.002 0.006 0.247 0.220 0.199 16 11.189 0.355 0.241 1.974 1.982 1.975 1.975 1.969 0.006 0.004 0.008 0.008 0.006 0.199 0.236 0.251 17 11.169 0.377 0.219 1.978 1.976 1.976 1.983 1.969 0.008 0.007 0.008 0.005 0.006 0.230 0.230 0.199 18 11.239 0.388 0.271 1.977 1.979 1.975 1.971 1.961 0.005 0.003 0.009 0.010 0.004 0.181 0.241 0.264 19 11.204 0.371 0.220 1.973 1.981 1.975 1.981 1.973 0.006 0.004 0.007 0.004 0.007 0.233 0.231 0.237 20 11.172 0.175 0.354 1.980 1.979 1.983 1.976 1.978 0.006 0.006 0.004 0.006 0.007 0.244 0.231 0.246 21 11.204 0.369 0.222 1.972 1.981 1.975 1.981 1.973 0.006 0.004 0.007 0.005 0.007 0.233 0.232 0.238 22 11.168 0.170 0.357 1.979 1.979 1.982 1.976 1.978 0.006 0.006 0.004 0.006 0.007 0.243 0.230 0.246 23 11.191 0.368 0.221 1.973 1.981 1.974 1.983 1.972 0.007 0.005 0.006 0.004 0.007 0.231 0.228 0.232 24 11.198 0.432 0.218 1.974 1.988 1.969 1.980 1.970 0.010 0.004 0.004 0.005 0.011 0.224 0.180 0.231 37 11.234 0.401 0.220 1.979 1.980 1.973 1.977 1.979 0.003 0.005 0.007 0.006 0.005 0.222 0.236 0.241 38 11.213 0.405 0.201 1.977 1.979 1.976 1.981 1.976 0.006 0.005 0.007 0.004 0.006 0.237 0.227 0.226 39 11.204 0.341 0.249 1.977 1.980 1.973 1.978 1.977 0.004 0.004 0.006 0.005 0.005 0.231 0.236 0.237 40 11.203 0.384 0.212 1.977 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.230 0.227 41 11.202 0.340 0.249 1.978 1.980 1.973 1.978 1.977 0.004 0.004 0.006 0.005 0.005 0.231 0.236 0.237 42 11.203 0.384 0.212 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.229 0.228 43 11.223 0.426 0.193 1.975 1.979 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.216 0.226 0.243 44 11.218 0.351 0.251 1.979 1.975 1.972 1.981 1.975 0.006 0.006 0.007 0.005 0.004 0.243 0.241 0.223 45 11.213 0.396 0.207 1.977 1.980 1.977 1.978 1.976 0.005 0.004 0.007 0.006 0.006 0.227 0.227 0.241 46 11.200 0.392 0.201 1.976 1.981 1.975 1.982 1.974 0.007 0.005 0.007 0.005 0.007 0.228 0.238 0.223 47 11.223 0.427 0.193 1.975 1.980 1.977 1.980 1.978 0.006 0.005 0.008 0.006 0.006 0.215 0.227 0.243 48 11.216 0.349 0.251 1.979 1.975 1.972 1.980 1.975 0.005 0.005 0.007 0.005 0.004 0.243 0.241 0.223 61 11.175 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.171 0.323 0.242 1.976 1.980 1.972 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.231 63 11.172 0.334 0.234 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 64 11.158 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.226 0.231 65 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 66 11.159 0.324 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.226 0.231 67 11.176 0.337 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.233 0.226 68 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 0.230 0.229 0.230 69 11.177 0.346 0.229 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.225 70 11.177 0.342 0.231 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 71 11.177 0.344 0.229 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.233 0.225 72 11.177 0.341 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.321 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 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 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 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 413 MB siesta: ============================== Begin CG move = 52 ============================== outcoor: Atomic coordinates (fractional): 0.49301615 0.44029894 0.38012103 2 1 O 0.48217704 0.91765204 0.38109416 2 2 O 0.98372202 0.15860144 0.38129165 2 3 O 1.01213629 0.66250401 0.38328429 2 4 O 0.65297749 0.16246769 0.38115518 2 5 O 0.62295197 0.66279809 0.38326696 2 6 O 0.81734995 0.43567144 0.37977053 2 7 O 0.81792367 0.90231549 0.38113981 2 8 O 0.14155999 0.44050389 0.37996406 2 9 O 0.15376983 0.91747123 0.38119998 2 10 O 0.31854750 0.18300958 0.37997379 2 11 O 0.31849282 0.63571922 0.40515507 2 12 O 0.66056897 0.32440929 0.37545111 3 13 Zn 0.64595284 0.84634228 0.36756039 3 14 Zn 0.97313086 0.32117770 0.37502930 3 15 Zn 0.99036905 0.84575004 0.36783765 3 16 Zn 0.31693514 0.34116058 0.36721516 3 17 Zn 0.31795450 0.86228219 0.36502796 3 18 Zn 0.48061627 0.08861499 0.36991285 3 19 Zn 0.63038891 0.52470513 0.34822167 3 20 Zn 0.15827084 0.08819540 0.36986362 3 21 Zn 0.00619007 0.52399105 0.34841090 3 22 Zn 0.81751842 0.07294423 0.37107081 3 23 Zn 0.81764445 0.60974879 0.38452418 3 24 Zn 0.64985622 0.35173078 0.32756811 2 25 O 0.65252020 0.83819276 0.32437507 2 26 O 0.98605956 0.35178484 0.32742075 2 27 O 0.98241881 0.83778380 0.32454478 2 28 O 0.31769948 0.33273472 0.32451841 2 29 O 0.31831639 0.83188292 0.32334471 2 30 O 0.48681168 0.08867275 0.32417224 2 31 O 0.49518019 0.58625606 0.32021126 2 32 O 0.14902544 0.08700602 0.32413328 2 33 O 0.14098418 0.58705247 0.32062715 2 34 O 0.81743032 0.09710331 0.32459385 2 35 O 0.81857174 0.58751793 0.32911021 2 36 O 0.81762057 0.41880936 0.30914725 3 37 Zn 0.81775501 0.93087245 0.31083360 3 38 Zn 0.15999454 0.41212598 0.30830134 3 39 Zn 0.15014859 0.92205155 0.30964393 3 40 Zn 0.47615664 0.41286033 0.30814654 3 41 Zn 0.48526348 0.92197157 0.30961641 3 42 Zn 0.65041837 0.17606486 0.31043767 3 43 Zn 0.65892535 0.68318516 0.30695640 3 44 Zn 0.31754236 0.16281114 0.30940109 3 45 Zn 0.31778042 0.66863643 0.30933363 3 46 Zn 0.98518866 0.17538016 0.31074841 3 47 Zn 0.97682379 0.68266894 0.30716500 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 0.16018475 0.58424604 0.39313105 1 133 Al 0.47428907 0.58544288 0.39333776 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 -4.9716 D Electric field for dipole correction = -0.000000 0.000000 0.001374 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.6208 -118089.6268 -118089.6268 0.0257 -4.1066 Dipole moment in unit cell = 0.0000 -0.0000 -4.9050 D Electric field for dipole correction = -0.000000 0.000000 0.001356 Ry/Bohr/e siesta: 2 -118089.6221 -118089.6201 -118089.6201 0.0027 -4.1237 Dipole moment in unit cell = 0.0000 -0.0000 -4.9162 D Electric field for dipole correction = -0.000000 0.000000 0.001359 Ry/Bohr/e siesta: 3 -118089.6214 -118089.6210 -118089.6210 0.0032 -4.1211 Dipole moment in unit cell = 0.0000 -0.0000 -4.9936 D Electric field for dipole correction = -0.000000 0.000000 0.001380 Ry/Bohr/e siesta: 4 -118089.6201 -118089.6198 -118089.6198 0.0007 -4.1088 Dipole moment in unit cell = 0.0000 -0.0000 -4.9845 D Electric field for dipole correction = -0.000000 0.000000 0.001378 Ry/Bohr/e siesta: 5 -118089.6202 -118089.6198 -118089.6198 0.0007 -4.1099 Dipole moment in unit cell = 0.0000 -0.0000 -4.9547 D Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e siesta: 6 -118089.6203 -118089.6200 -118089.6200 0.0004 -4.1122 Dipole moment in unit cell = 0.0000 -0.0000 -4.9653 D Electric field for dipole correction = -0.000000 0.000000 0.001372 Ry/Bohr/e siesta: E_KS(eV) = -118089.6200 siesta: Atomic forces (eV/Ang): 1 -0.209163 0.263457 -0.082383 2 0.028856 0.135615 -0.182393 3 0.081340 0.146850 -0.008104 4 -0.213591 -0.110005 0.045506 5 -0.001493 -0.268142 0.030985 6 0.232239 -0.144902 0.010215 7 0.144252 0.472173 -0.019497 8 -0.012437 -0.122171 -0.112213 9 0.145958 -0.051518 -0.125524 10 0.053895 0.105560 -0.167646 11 0.031136 -0.374650 -0.001857 12 -0.541868 -0.036407 -0.257175 13 -0.007628 -0.037876 0.079956 14 -0.085411 0.019104 -0.017238 15 0.071980 -0.282166 -0.000720 16 0.087666 0.112449 -0.170166 17 0.122645 0.084340 0.063898 18 -0.037137 0.097350 0.075933 19 0.075672 -0.090374 0.035701 20 -0.070420 -0.318588 0.070732 21 0.024296 -0.101811 0.077082 22 -0.133278 -0.271658 0.028870 23 -0.022237 -0.074616 0.066662 24 -0.018810 -0.073070 0.322256 25 -0.077102 0.078885 0.015711 26 0.078473 0.156590 0.049724 27 0.019337 0.012929 0.110790 28 -0.016386 0.226498 0.033183 29 0.074522 0.057481 0.233977 30 -0.064682 0.261503 0.217904 31 -0.037840 -0.074248 0.007085 32 0.023256 -0.040327 0.176404 33 0.038437 0.152731 0.066728 34 0.004441 -0.184165 0.125082 35 0.003752 -0.104578 0.075563 36 -0.062691 -0.061162 -0.098491 37 0.012655 -0.051661 -0.170257 38 0.016329 -0.125380 -0.045568 39 -0.175691 0.241855 -0.186873 40 0.025558 -0.195899 -0.073272 41 0.083561 -0.033651 -0.088527 42 -0.043889 0.022681 -0.042477 43 -0.030982 -0.001300 0.066599 44 -0.031334 -0.136715 -0.111091 45 0.033246 -0.022201 -0.050235 46 0.001693 -0.010980 -0.167655 47 0.018596 -0.090759 0.069652 48 0.044854 -0.101195 -0.164261 49 -0.004926 0.166670 0.783010 50 -0.004312 -0.061413 0.726327 51 -0.003937 -0.042228 0.141859 52 -0.018993 -0.058439 0.432717 53 0.010356 -0.054246 0.051410 54 0.024845 -0.058766 0.421677 55 -0.004786 0.328322 0.940917 56 0.275990 -0.027295 0.293043 57 0.000810 0.315766 0.917643 58 -0.273909 -0.046354 0.252478 59 -0.001046 0.131533 0.671257 60 0.001169 -0.101343 0.690614 61 -0.003472 0.036947 0.099226 62 0.000548 0.043790 -0.329272 63 0.021482 0.058810 0.050163 64 -0.150506 0.071938 0.004532 65 -0.009320 0.055668 0.057700 66 0.159191 0.065335 0.014522 67 -0.008100 -0.249197 -0.331985 68 -0.005846 0.024090 -0.090955 69 0.091447 -0.279008 -0.282530 70 -0.023717 0.269417 -0.212211 71 -0.078859 -0.271062 -0.302478 72 0.031955 0.282800 -0.226792 73 -0.000239 0.013829 -0.030852 74 -0.002332 -0.012181 0.134778 75 0.008648 0.008785 -0.020907 76 0.040775 -0.004450 0.098694 77 -0.003954 0.007882 -0.028587 78 -0.033345 -0.006417 0.085377 79 0.001734 0.049300 0.076990 80 0.001602 -0.026843 0.035702 81 -0.018152 0.065436 0.101540 82 -0.001409 -0.050139 0.064915 83 0.019151 0.064871 0.110023 84 0.001332 -0.053034 0.074569 85 0.002826 -0.011521 0.082952 86 0.016728 0.079798 0.012196 87 -0.003238 0.003511 0.089788 88 -0.005142 0.081863 0.059941 89 -0.001693 -0.013624 0.087768 90 -0.014547 0.078973 0.015656 91 0.009627 -0.032472 -0.154415 92 0.010036 0.001548 -0.121362 93 0.001630 -0.044630 -0.180939 94 0.002099 0.004780 -0.119947 95 -0.012167 -0.036002 -0.164043 96 -0.012652 0.005972 -0.119400 97 0.000515 0.032335 0.157420 98 0.001392 0.009429 0.178356 99 -0.001223 0.035412 0.161282 100 -0.003575 0.011691 0.183012 101 0.001185 0.034348 0.161618 102 0.003839 0.011147 0.184147 103 0.001881 -0.012137 0.042215 104 0.001851 -0.026691 0.020738 105 0.000853 -0.013358 0.036419 106 0.001571 -0.025682 0.014760 107 -0.002340 -0.012428 0.037012 108 -0.002279 -0.025050 0.017898 109 -0.001800 -0.170570 -0.165904 110 -0.001890 -0.165207 -0.182114 111 0.001513 -0.169706 -0.165980 112 0.001587 -0.164730 -0.181374 113 -0.000789 -0.167901 -0.166981 114 -0.000626 -0.164265 -0.185055 115 0.001423 0.056061 -0.208795 116 0.000568 0.081208 -0.204888 117 -0.001978 0.055744 -0.207843 118 -0.002229 0.079541 -0.206100 119 0.000246 0.053338 -0.207378 120 -0.000200 0.080209 -0.201955 121 0.000353 0.070686 -0.344095 122 0.000377 0.061958 -0.338331 123 -0.000025 0.071686 -0.338012 124 0.000198 0.062903 -0.334780 125 -0.000423 0.070070 -0.352071 126 -0.000337 0.060649 -0.349706 127 0.000003 -0.029169 -0.204174 128 0.000075 -0.030808 -0.206146 129 0.000031 -0.029934 -0.209046 130 -0.000052 -0.031112 -0.208397 131 -0.000019 -0.028061 -0.195879 132 -0.000088 -0.029204 -0.194542 133 0.284848 0.169548 0.014987 134 0.330460 -0.305119 -0.300998 ---------------------------------------- Tot 0.332849 -0.660323 0.125199 ---------------------------------------- Max 0.940917 Res 0.164185 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.541868 constrained Stress-tensor-Voigt (kbar): -16.89 -15.57 -6.59 -0.01 0.05 0.03 (Free)E + p*V (eV/cell) -118046.5582 Target enthalpy (eV/cell) -118089.6200 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 1.931 0.485 0.034 0.201 0.223 0.157 0.097 0.072 0.133 0.140 0.086 0.074 0.109 0.118 134 1.928 0.480 0.035 0.204 0.224 0.158 0.098 0.071 0.128 0.141 0.087 0.074 0.110 0.118 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.765 1.815 -0.020 1.734 1.766 1.716 -0.095 -0.091 -0.088 0.005 0.006 0.003 0.005 0.009 2 6.778 1.866 -0.037 1.680 1.866 1.664 -0.086 -0.136 -0.068 0.007 0.007 0.005 0.007 0.006 3 6.787 1.845 -0.031 1.611 1.921 1.709 -0.064 -0.145 -0.087 0.006 0.006 0.003 0.006 0.007 4 6.764 1.816 -0.021 1.772 1.762 1.674 -0.096 -0.088 -0.082 0.008 0.006 0.003 0.005 0.005 5 6.792 1.842 -0.030 1.613 1.924 1.713 -0.063 -0.146 -0.088 0.006 0.006 0.003 0.006 0.007 6 6.761 1.815 -0.020 1.772 1.760 1.672 -0.096 -0.088 -0.081 0.008 0.006 0.003 0.005 0.005 7 6.782 1.863 -0.041 1.647 1.903 1.700 -0.084 -0.138 -0.097 0.006 0.007 0.003 0.007 0.008 8 6.789 1.862 -0.038 1.679 1.892 1.665 -0.089 -0.142 -0.071 0.007 0.006 0.005 0.007 0.005 9 6.772 1.818 -0.022 1.743 1.765 1.719 -0.099 -0.091 -0.088 0.005 0.007 0.003 0.004 0.009 10 6.778 1.866 -0.037 1.680 1.865 1.663 -0.086 -0.136 -0.068 0.007 0.007 0.005 0.007 0.006 11 6.790 1.851 -0.034 1.630 1.910 1.706 -0.070 -0.144 -0.087 0.005 0.006 0.004 0.006 0.007 12 6.743 1.745 0.017 1.757 1.734 1.672 -0.060 -0.072 -0.070 0.004 0.004 0.004 0.003 0.004 25 6.789 1.886 -0.052 1.735 1.748 1.753 -0.108 -0.109 -0.099 0.008 0.007 0.007 0.006 0.006 26 6.803 1.860 -0.043 1.731 1.754 1.771 -0.093 -0.106 -0.104 0.006 0.007 0.006 0.008 0.006 27 6.792 1.885 -0.052 1.738 1.749 1.755 -0.109 -0.109 -0.099 0.008 0.007 0.007 0.006 0.006 28 6.800 1.860 -0.042 1.731 1.752 1.769 -0.093 -0.106 -0.104 0.006 0.007 0.006 0.008 0.006 29 6.814 1.863 -0.046 1.774 1.749 1.745 -0.106 -0.106 -0.094 0.007 0.008 0.006 0.007 0.006 30 6.804 1.862 -0.045 1.739 1.744 1.778 -0.099 -0.103 -0.105 0.006 0.007 0.005 0.008 0.006 31 6.790 1.861 -0.040 1.730 1.767 1.738 -0.095 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.804 1.868 -0.047 1.760 1.810 1.703 -0.106 -0.113 -0.101 0.007 0.006 0.005 0.005 0.008 33 6.792 1.861 -0.041 1.729 1.770 1.740 -0.095 -0.109 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.803 1.868 -0.047 1.761 1.808 1.702 -0.106 -0.113 -0.101 0.007 0.006 0.005 0.005 0.008 35 6.789 1.863 -0.041 1.716 1.777 1.737 -0.092 -0.109 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.787 1.905 -0.061 1.789 1.750 1.698 -0.111 -0.110 -0.108 0.007 0.006 0.008 0.006 0.008 49 6.818 1.856 -0.043 1.772 1.733 1.776 -0.105 -0.099 -0.105 0.007 0.007 0.006 0.008 0.007 50 6.813 1.855 -0.041 1.761 1.758 1.757 -0.103 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.830 1.856 -0.044 1.780 1.750 1.770 -0.108 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.822 1.855 -0.042 1.768 1.755 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.856 -0.045 1.781 1.750 1.771 -0.108 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.822 1.855 -0.042 1.769 1.756 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.804 1.856 -0.040 1.748 1.752 1.761 -0.099 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.828 1.858 -0.045 1.776 1.748 1.773 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.803 1.856 -0.040 1.747 1.752 1.760 -0.099 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.827 1.857 -0.045 1.776 1.747 1.773 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.855 -0.041 1.753 1.760 1.763 -0.101 -0.108 -0.102 0.007 0.007 0.006 0.008 0.007 60 6.818 1.854 -0.041 1.763 1.761 1.761 -0.103 -0.108 -0.102 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.766 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.761 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.209 0.399 0.234 1.974 1.978 1.972 1.989 1.962 0.010 0.006 0.006 0.002 0.006 0.247 0.222 0.202 14 11.192 0.356 0.242 1.974 1.982 1.975 1.975 1.969 0.006 0.004 0.008 0.008 0.006 0.200 0.236 0.252 15 11.217 0.413 0.229 1.974 1.978 1.973 1.989 1.963 0.009 0.006 0.006 0.002 0.006 0.247 0.221 0.199 16 11.189 0.355 0.241 1.974 1.982 1.975 1.975 1.969 0.006 0.004 0.008 0.008 0.006 0.199 0.236 0.251 17 11.170 0.378 0.218 1.978 1.976 1.976 1.983 1.969 0.008 0.007 0.008 0.005 0.006 0.230 0.230 0.198 18 11.238 0.387 0.271 1.977 1.979 1.975 1.971 1.960 0.005 0.003 0.009 0.010 0.004 0.182 0.242 0.263 19 11.203 0.370 0.220 1.973 1.981 1.975 1.981 1.973 0.006 0.004 0.007 0.004 0.007 0.233 0.231 0.237 20 11.172 0.174 0.354 1.980 1.979 1.982 1.975 1.978 0.006 0.006 0.004 0.006 0.007 0.244 0.231 0.245 21 11.203 0.368 0.222 1.972 1.981 1.975 1.981 1.973 0.006 0.004 0.007 0.005 0.007 0.233 0.231 0.237 22 11.167 0.170 0.356 1.979 1.979 1.982 1.976 1.978 0.006 0.006 0.004 0.006 0.007 0.243 0.230 0.245 23 11.190 0.367 0.221 1.973 1.981 1.974 1.983 1.972 0.007 0.005 0.006 0.004 0.007 0.230 0.228 0.232 24 11.199 0.431 0.218 1.974 1.988 1.969 1.980 1.970 0.010 0.004 0.004 0.005 0.011 0.224 0.182 0.231 37 11.234 0.402 0.219 1.979 1.980 1.973 1.977 1.979 0.003 0.005 0.007 0.006 0.005 0.222 0.236 0.241 38 11.213 0.405 0.201 1.977 1.979 1.976 1.981 1.976 0.006 0.005 0.007 0.004 0.006 0.237 0.227 0.226 39 11.204 0.341 0.249 1.977 1.980 1.973 1.978 1.977 0.004 0.004 0.006 0.005 0.005 0.231 0.237 0.237 40 11.203 0.384 0.212 1.977 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.229 0.228 41 11.202 0.339 0.249 1.978 1.980 1.973 1.978 1.977 0.004 0.004 0.006 0.005 0.005 0.231 0.236 0.237 42 11.204 0.384 0.212 1.977 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.229 0.228 43 11.223 0.427 0.193 1.975 1.979 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.216 0.226 0.243 44 11.219 0.353 0.250 1.979 1.975 1.972 1.981 1.976 0.006 0.006 0.007 0.005 0.004 0.243 0.241 0.223 45 11.213 0.396 0.207 1.977 1.980 1.977 1.978 1.976 0.005 0.004 0.007 0.006 0.006 0.227 0.227 0.241 46 11.201 0.393 0.201 1.976 1.981 1.975 1.982 1.974 0.007 0.005 0.007 0.005 0.007 0.228 0.238 0.223 47 11.224 0.428 0.193 1.975 1.980 1.977 1.980 1.978 0.006 0.005 0.008 0.006 0.006 0.215 0.226 0.243 48 11.217 0.351 0.251 1.979 1.976 1.972 1.980 1.976 0.005 0.005 0.007 0.005 0.004 0.243 0.241 0.223 61 11.175 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.171 0.323 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.234 0.231 63 11.172 0.334 0.234 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 64 11.158 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.226 0.231 65 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 66 11.159 0.324 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.226 0.231 67 11.176 0.337 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.233 0.226 68 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 0.230 0.229 0.230 69 11.177 0.345 0.229 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.225 70 11.177 0.342 0.231 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 71 11.177 0.344 0.229 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.233 0.225 72 11.177 0.341 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.321 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 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 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 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 18. Mean atomic displacement = 0.0270 * Maximum dynamic memory allocated = 414 MB siesta: ============================== Begin CG move = 53 ============================== outcoor: Atomic coordinates (fractional): 0.49198953 0.44010944 0.38001567 2 1 O 0.48296656 0.91865466 0.38071160 2 2 O 0.98399131 0.15821016 0.38170918 2 3 O 1.01027124 0.66230734 0.38353226 2 4 O 0.65349375 0.16149122 0.38157030 2 5 O 0.62526013 0.66223417 0.38339894 2 6 O 0.81835290 0.43821986 0.37948821 2 7 O 0.81739683 0.90067978 0.38079870 2 8 O 0.14264358 0.43954881 0.37985834 2 9 O 0.15380135 0.91807630 0.38088012 2 10 O 0.31905000 0.18170896 0.37991653 2 11 O 0.31654648 0.63564129 0.40394691 2 12 O 0.66112371 0.32345342 0.37585572 3 13 Zn 0.64537653 0.84654276 0.36708780 3 14 Zn 0.97466917 0.32003890 0.37518997 3 15 Zn 0.99148267 0.84642282 0.36720560 3 16 Zn 0.31703984 0.34043810 0.36705592 3 17 Zn 0.31779064 0.86193773 0.36501876 3 18 Zn 0.48076661 0.08795063 0.36984441 3 19 Zn 0.63401657 0.52266894 0.34810346 3 20 Zn 0.15948695 0.08747945 0.36980967 3 21 Zn 0.00185591 0.52273064 0.34813214 3 22 Zn 0.81732052 0.07116959 0.37116636 3 23 Zn 0.81743232 0.60993985 0.38589572 3 24 Zn 0.64953837 0.35202549 0.32755168 2 25 O 0.65276963 0.83891250 0.32422605 2 26 O 0.98649288 0.35122565 0.32751978 2 27 O 0.98266239 0.83868537 0.32437307 2 28 O 0.31825471 0.33378370 0.32469715 2 29 O 0.31801751 0.83275353 0.32334453 2 30 O 0.48734036 0.08931465 0.32419179 2 31 O 0.49584303 0.58701411 0.32062095 2 32 O 0.14852686 0.08914412 0.32425761 2 33 O 0.14085112 0.58714523 0.32089458 2 34 O 0.81755591 0.09683410 0.32466075 2 35 O 0.81824558 0.58729515 0.32863059 2 36 O 0.81781664 0.41843743 0.30889326 3 37 Zn 0.81803147 0.93015051 0.31096062 3 38 Zn 0.15905546 0.41274674 0.30817063 3 39 Zn 0.15039621 0.92186431 0.30968530 3 40 Zn 0.47676999 0.41271275 0.30809595 3 41 Zn 0.48476413 0.92171350 0.30968319 3 42 Zn 0.65084307 0.17730854 0.31069804 3 43 Zn 0.65877955 0.68282222 0.30685365 3 44 Zn 0.31792474 0.16311524 0.30937537 3 45 Zn 0.31793666 0.66998896 0.30920927 3 46 Zn 0.98457955 0.17641459 0.31108495 3 47 Zn 0.97718076 0.68224614 0.30708578 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 0.15963542 0.58421506 0.39260600 1 133 Al 0.47620794 0.58453359 0.39270679 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) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -5.1716 D Electric field for dipole correction = -0.000000 0.000000 0.001429 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.7337 -118089.7218 -118089.7218 0.0384 -4.0708 Dipole moment in unit cell = 0.0000 -0.0000 -4.2715 D Electric field for dipole correction = -0.000000 0.000000 0.001181 Ry/Bohr/e siesta: 2 -118089.7648 -118089.7023 -118089.7023 0.0137 -4.1858 Dipole moment in unit cell = 0.0000 -0.0000 -4.5865 D Electric field for dipole correction = -0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 3 -118089.7317 -118089.7168 -118089.7168 0.0128 -4.1447 Dipole moment in unit cell = 0.0000 -0.0000 -5.0681 D Electric field for dipole correction = -0.000000 0.000000 0.001401 Ry/Bohr/e siesta: 4 -118089.7202 -118089.7107 -118089.7107 0.0048 -4.0893 Dipole moment in unit cell = 0.0000 -0.0000 -5.1488 D Electric field for dipole correction = -0.000000 0.000000 0.001423 Ry/Bohr/e siesta: 5 -118089.7197 -118089.7094 -118089.7094 0.0038 -4.0803 Dipole moment in unit cell = 0.0000 -0.0000 -5.0076 D Electric field for dipole correction = -0.000000 0.000000 0.001384 Ry/Bohr/e siesta: 6 -118089.7184 -118089.7125 -118089.7125 0.0013 -4.0998 Dipole moment in unit cell = 0.0000 -0.0000 -5.0130 D Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e siesta: 7 -118089.7184 -118089.7126 -118089.7126 0.0013 -4.0990 Dipole moment in unit cell = 0.0000 -0.0000 -5.0233 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: 8 -118089.7181 -118089.7144 -118089.7144 0.0005 -4.0948 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: 9 -118089.7181 -118089.7158 -118089.7158 0.0004 -4.0943 Dipole moment in unit cell = 0.0000 -0.0000 -5.0218 D Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e siesta: E_KS(eV) = -118089.7165 siesta: Atomic forces (eV/Ang): 1 0.045714 -0.081705 -0.159280 2 -0.150551 -0.070723 -0.128059 3 0.029374 -0.067419 -0.044150 4 -0.129118 -0.080338 0.000718 5 -0.019517 -0.185369 0.025894 6 0.077972 -0.050527 0.018139 7 0.046082 0.040758 -0.135520 8 0.188451 -0.121025 -0.127544 9 -0.032899 -0.029479 -0.152217 10 0.058542 -0.000316 -0.106333 11 0.058359 -0.179096 0.008428 12 0.413373 0.028536 -0.273060 13 -0.001272 -0.024396 0.047661 14 -0.074007 -0.110098 0.088367 15 -0.063245 0.028132 0.085163 16 -0.049546 -0.036497 0.144662 17 0.090550 -0.010415 0.171505 18 0.105501 0.058538 0.145572 19 0.156808 0.180102 0.034015 20 -0.187686 -0.007645 0.055560 21 -0.163988 0.177558 0.087058 22 0.185332 -0.069431 0.164809 23 0.112228 0.025536 0.133142 24 0.123185 0.091128 0.519562 25 0.060495 0.036417 0.025615 26 0.014900 -0.006103 -0.019788 27 -0.097353 0.056842 0.067765 28 0.024689 0.013502 -0.035164 29 -0.065876 0.052634 0.029361 30 -0.050479 0.220426 0.229488 31 -0.066291 -0.144226 -0.028545 32 -0.035686 -0.110395 0.156653 33 0.132874 -0.153214 -0.017301 34 -0.003447 -0.146401 0.139831 35 -0.050846 -0.102161 0.095126 36 -0.029620 -0.068808 -0.204030 37 0.009052 -0.095693 -0.098695 38 -0.042118 0.131212 -0.178000 39 0.057143 0.108146 -0.059280 40 -0.011628 0.111663 -0.102427 41 -0.006626 0.120525 -0.047457 42 0.063529 0.181201 -0.100725 43 -0.046393 0.004948 0.057773 44 -0.047150 -0.067396 -0.003837 45 -0.019826 0.007632 0.003834 46 0.005180 -0.228849 -0.058064 47 0.071057 -0.042402 -0.067346 48 0.066277 -0.004728 -0.074445 49 0.000039 0.165889 0.717735 50 0.001239 -0.079896 0.726825 51 -0.010322 -0.024269 0.096893 52 -0.005604 -0.066350 0.456723 53 0.015102 -0.035398 0.041437 54 0.007147 -0.071774 0.439647 55 -0.005004 0.355711 0.958059 56 0.264839 -0.040175 0.234744 57 -0.003159 0.337635 0.924154 58 -0.261318 -0.056242 0.216990 59 0.003155 0.142019 0.665300 60 0.000822 -0.099360 0.695922 61 0.002252 0.040774 0.130200 62 -0.004123 0.058326 -0.338658 63 0.039354 0.064065 0.067377 64 -0.139661 0.069099 -0.008600 65 -0.032684 0.070685 0.077280 66 0.153535 0.066816 -0.004324 67 -0.005130 -0.265735 -0.334400 68 -0.001004 0.051503 -0.107934 69 0.095286 -0.326808 -0.297111 70 -0.039880 0.291508 -0.210090 71 -0.086181 -0.307363 -0.316847 72 0.042806 0.303178 -0.217441 73 -0.001252 0.012345 -0.045177 74 -0.001535 -0.014051 0.143394 75 0.005931 0.008089 -0.026283 76 0.037758 -0.004477 0.106307 77 -0.000196 0.006039 -0.034425 78 -0.030996 -0.006358 0.095307 79 0.001101 0.054383 0.082413 80 0.000561 -0.032675 0.038366 81 -0.017160 0.074703 0.101222 82 0.002002 -0.055855 0.063087 83 0.018924 0.072909 0.110603 84 -0.001055 -0.058064 0.070628 85 -0.000175 -0.016480 0.090239 86 0.015783 0.085271 0.009294 87 -0.003354 -0.001923 0.091024 88 -0.004364 0.085659 0.054229 89 0.001425 -0.018764 0.093422 90 -0.014380 0.084816 0.013899 91 0.007665 -0.036139 -0.157928 92 0.008272 0.004790 -0.120781 93 0.001835 -0.048448 -0.184084 94 0.001364 0.009982 -0.115883 95 -0.010400 -0.038711 -0.166793 96 -0.010163 0.008707 -0.118015 97 0.000537 0.033744 0.156764 98 0.001261 0.008517 0.180385 99 -0.000530 0.036687 0.159440 100 -0.003331 0.010435 0.184769 101 0.000528 0.035699 0.159692 102 0.003722 0.009829 0.185537 103 0.001901 -0.011143 0.042862 104 0.001996 -0.028023 0.018848 105 0.000471 -0.012528 0.037726 106 0.001034 -0.026626 0.013971 107 -0.001905 -0.011433 0.038381 108 -0.001881 -0.026052 0.017168 109 -0.001270 -0.170519 -0.165113 110 -0.001598 -0.165073 -0.183221 111 0.001011 -0.169635 -0.165146 112 0.001415 -0.164586 -0.182655 113 -0.000809 -0.168138 -0.165514 114 -0.000746 -0.164328 -0.186222 115 0.001094 0.054380 -0.208805 116 0.000127 0.082875 -0.204772 117 -0.001697 0.054079 -0.207888 118 -0.001829 0.081122 -0.205823 119 0.000293 0.051920 -0.207948 120 -0.000166 0.081740 -0.202163 121 0.000189 0.071328 -0.343518 122 0.000283 0.061554 -0.337251 123 -0.000031 0.072384 -0.337521 124 0.000252 0.062422 -0.333801 125 -0.000288 0.070741 -0.351480 126 -0.000279 0.060210 -0.348625 127 -0.000022 -0.029217 -0.205175 128 0.000075 -0.031017 -0.207070 129 0.000033 -0.029998 -0.210046 130 -0.000047 -0.031356 -0.209334 131 0.000002 -0.028105 -0.196876 132 -0.000093 -0.029412 -0.195466 133 -0.028744 -0.041774 -0.191213 134 -0.404633 0.126290 -0.076751 ---------------------------------------- Tot 0.356924 -0.072838 0.488521 ---------------------------------------- Max 0.958059 Res 0.157753 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.519562 constrained Stress-tensor-Voigt (kbar): -16.78 -15.69 -6.77 -0.16 0.05 -0.05 (Free)E + p*V (eV/cell) -118046.4480 Target enthalpy (eV/cell) -118089.7165 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 1.929 0.474 0.035 0.203 0.228 0.156 0.097 0.070 0.131 0.143 0.088 0.073 0.113 0.120 134 1.934 0.481 0.034 0.202 0.227 0.157 0.096 0.070 0.133 0.143 0.088 0.071 0.112 0.119 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.771 1.816 -0.021 1.743 1.767 1.716 -0.098 -0.091 -0.088 0.005 0.006 0.003 0.004 0.009 2 6.782 1.864 -0.037 1.680 1.869 1.667 -0.086 -0.137 -0.070 0.007 0.007 0.005 0.007 0.006 3 6.782 1.846 -0.030 1.605 1.916 1.711 -0.062 -0.145 -0.088 0.006 0.006 0.003 0.006 0.007 4 6.763 1.815 -0.020 1.772 1.761 1.672 -0.095 -0.088 -0.080 0.008 0.006 0.003 0.004 0.005 5 6.788 1.843 -0.030 1.608 1.920 1.715 -0.062 -0.145 -0.088 0.006 0.006 0.003 0.006 0.007 6 6.764 1.816 -0.021 1.773 1.759 1.673 -0.096 -0.088 -0.080 0.008 0.006 0.003 0.005 0.005 7 6.782 1.867 -0.043 1.654 1.889 1.703 -0.085 -0.134 -0.100 0.006 0.007 0.003 0.006 0.008 8 6.791 1.863 -0.038 1.681 1.891 1.666 -0.089 -0.142 -0.072 0.007 0.006 0.005 0.007 0.005 9 6.770 1.815 -0.021 1.740 1.769 1.717 -0.098 -0.091 -0.088 0.005 0.006 0.003 0.004 0.009 10 6.782 1.865 -0.037 1.682 1.866 1.665 -0.086 -0.136 -0.069 0.007 0.007 0.005 0.007 0.006 11 6.791 1.851 -0.034 1.633 1.910 1.705 -0.071 -0.144 -0.086 0.005 0.006 0.004 0.006 0.007 12 6.743 1.741 0.019 1.760 1.735 1.673 -0.061 -0.071 -0.071 0.004 0.004 0.004 0.003 0.004 25 6.793 1.887 -0.053 1.736 1.750 1.756 -0.108 -0.110 -0.100 0.008 0.007 0.008 0.006 0.006 26 6.806 1.860 -0.044 1.736 1.756 1.770 -0.095 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.794 1.886 -0.053 1.737 1.751 1.758 -0.109 -0.110 -0.100 0.008 0.007 0.007 0.006 0.006 28 6.806 1.860 -0.044 1.736 1.756 1.770 -0.095 -0.106 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.813 1.863 -0.045 1.777 1.746 1.745 -0.106 -0.105 -0.095 0.007 0.008 0.006 0.007 0.006 30 6.808 1.863 -0.046 1.742 1.748 1.778 -0.099 -0.104 -0.105 0.006 0.007 0.005 0.008 0.007 31 6.789 1.860 -0.040 1.730 1.767 1.737 -0.095 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.800 1.869 -0.047 1.759 1.808 1.700 -0.105 -0.114 -0.100 0.007 0.006 0.005 0.005 0.008 33 6.790 1.860 -0.040 1.731 1.768 1.737 -0.096 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.800 1.869 -0.047 1.758 1.809 1.699 -0.105 -0.114 -0.100 0.007 0.006 0.005 0.005 0.008 35 6.789 1.862 -0.041 1.715 1.777 1.738 -0.092 -0.109 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.794 1.904 -0.062 1.788 1.762 1.701 -0.112 -0.112 -0.110 0.008 0.006 0.008 0.006 0.008 49 6.820 1.856 -0.043 1.774 1.732 1.777 -0.105 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.812 1.855 -0.041 1.760 1.759 1.756 -0.103 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.831 1.856 -0.044 1.781 1.749 1.771 -0.108 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.822 1.855 -0.042 1.769 1.755 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.856 -0.045 1.782 1.750 1.772 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.822 1.855 -0.042 1.768 1.756 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.802 1.856 -0.040 1.745 1.753 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.829 1.858 -0.045 1.777 1.749 1.773 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.744 1.753 1.759 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.828 1.858 -0.045 1.776 1.747 1.773 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.753 1.759 1.764 -0.101 -0.108 -0.102 0.007 0.007 0.006 0.008 0.007 60 6.819 1.855 -0.041 1.764 1.759 1.762 -0.104 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.771 1.766 1.768 -0.107 -0.107 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.217 0.412 0.231 1.975 1.978 1.972 1.990 1.962 0.010 0.006 0.006 0.002 0.006 0.247 0.219 0.202 14 11.187 0.350 0.245 1.974 1.981 1.975 1.975 1.969 0.005 0.004 0.008 0.008 0.006 0.199 0.237 0.251 15 11.221 0.419 0.228 1.975 1.978 1.973 1.990 1.962 0.010 0.006 0.006 0.002 0.006 0.247 0.219 0.200 16 11.186 0.353 0.242 1.974 1.982 1.975 1.975 1.969 0.005 0.004 0.008 0.008 0.006 0.199 0.235 0.250 17 11.165 0.373 0.219 1.978 1.976 1.975 1.983 1.969 0.008 0.008 0.008 0.005 0.006 0.230 0.229 0.198 18 11.232 0.382 0.272 1.977 1.979 1.975 1.972 1.961 0.005 0.003 0.009 0.009 0.004 0.181 0.240 0.263 19 11.200 0.364 0.223 1.973 1.981 1.975 1.981 1.973 0.006 0.004 0.007 0.004 0.007 0.233 0.232 0.237 20 11.166 0.171 0.354 1.980 1.979 1.983 1.976 1.978 0.006 0.006 0.004 0.006 0.007 0.243 0.230 0.245 21 11.202 0.364 0.225 1.972 1.981 1.975 1.981 1.973 0.006 0.004 0.007 0.005 0.007 0.233 0.233 0.238 22 11.165 0.170 0.354 1.980 1.979 1.983 1.976 1.978 0.006 0.005 0.004 0.006 0.007 0.243 0.230 0.245 23 11.196 0.373 0.219 1.973 1.981 1.974 1.983 1.972 0.007 0.005 0.006 0.004 0.007 0.231 0.228 0.232 24 11.181 0.424 0.220 1.974 1.987 1.968 1.981 1.969 0.010 0.004 0.004 0.005 0.011 0.222 0.175 0.229 37 11.237 0.400 0.222 1.980 1.980 1.972 1.977 1.979 0.003 0.005 0.007 0.006 0.005 0.224 0.237 0.240 38 11.207 0.398 0.204 1.976 1.979 1.976 1.981 1.976 0.006 0.005 0.007 0.004 0.006 0.237 0.227 0.226 39 11.205 0.345 0.246 1.978 1.980 1.973 1.978 1.977 0.004 0.005 0.006 0.005 0.005 0.231 0.236 0.237 40 11.204 0.386 0.211 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.235 0.230 0.227 41 11.203 0.342 0.248 1.978 1.980 1.972 1.978 1.977 0.004 0.004 0.006 0.005 0.005 0.231 0.235 0.237 42 11.202 0.383 0.212 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.235 0.229 0.227 43 11.224 0.427 0.193 1.975 1.979 1.977 1.980 1.978 0.005 0.005 0.008 0.006 0.006 0.216 0.227 0.243 44 11.218 0.352 0.249 1.979 1.976 1.972 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.243 0.240 0.223 45 11.216 0.401 0.205 1.977 1.980 1.977 1.978 1.976 0.005 0.004 0.007 0.006 0.006 0.227 0.227 0.241 46 11.202 0.396 0.200 1.976 1.981 1.975 1.982 1.974 0.007 0.005 0.007 0.005 0.007 0.227 0.238 0.223 47 11.222 0.423 0.195 1.974 1.980 1.977 1.980 1.978 0.006 0.005 0.008 0.006 0.006 0.216 0.226 0.243 48 11.218 0.351 0.249 1.979 1.976 1.972 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.243 0.241 0.224 61 11.175 0.341 0.230 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.232 62 11.170 0.322 0.243 1.976 1.980 1.972 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.233 0.231 63 11.172 0.335 0.234 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 64 11.159 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.226 0.231 65 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 66 11.160 0.324 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.227 0.231 67 11.175 0.337 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.233 0.226 68 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 0.230 0.229 0.230 69 11.178 0.345 0.229 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 70 11.177 0.342 0.231 1.976 1.980 1.974 1.980 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.232 0.232 71 11.177 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.177 0.341 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.232 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.321 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 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 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 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 415 MB siesta: ============================== Begin CG move = 54 ============================== outcoor: Atomic coordinates (fractional): 0.49043953 0.43982334 0.37985660 2 1 O 0.48415858 0.92016843 0.38013401 2 2 O 0.98439789 0.15761940 0.38233958 2 3 O 1.00745538 0.66201040 0.38390664 2 4 O 0.65427320 0.16001694 0.38219706 2 5 O 0.62874502 0.66138274 0.38359822 2 6 O 0.81986717 0.44206749 0.37906195 2 7 O 0.81660139 0.89821016 0.38028369 2 8 O 0.14427958 0.43810682 0.37969872 2 9 O 0.15384895 0.91898984 0.38039719 2 10 O 0.31980868 0.17974526 0.37983007 2 11 O 0.31360788 0.63552364 0.40212281 2 12 O 0.66196124 0.32201024 0.37646660 3 13 Zn 0.64450640 0.84684546 0.36637427 3 14 Zn 0.97699171 0.31831952 0.37543254 3 15 Zn 0.99316402 0.84743860 0.36625134 3 16 Zn 0.31719793 0.33934728 0.36681550 3 17 Zn 0.31754326 0.86141765 0.36500489 3 18 Zn 0.48099359 0.08694756 0.36974108 3 19 Zn 0.63949364 0.51959467 0.34792499 3 20 Zn 0.16132303 0.08639850 0.36972820 3 21 Zn -0.00468785 0.52082766 0.34771125 3 22 Zn 0.81702173 0.06849023 0.37131062 3 23 Zn 0.81711205 0.61022831 0.38796650 3 24 Zn 0.64905847 0.35247045 0.32752686 2 25 O 0.65314622 0.83999917 0.32400107 2 26 O 0.98714711 0.35038139 0.32766929 2 27 O 0.98303015 0.84004658 0.32411381 2 28 O 0.31909299 0.33536746 0.32496700 2 29 O 0.31756625 0.83406799 0.32334426 2 30 O 0.48813856 0.09028380 0.32422131 2 31 O 0.49684379 0.58815862 0.32123950 2 32 O 0.14777411 0.09237225 0.32444532 2 33 O 0.14065023 0.58728528 0.32129836 2 34 O 0.81774553 0.09642764 0.32476175 2 35 O 0.81775315 0.58695879 0.32790645 2 36 O 0.81811266 0.41787589 0.30850978 3 37 Zn 0.81844888 0.92906053 0.31115240 3 38 Zn 0.15763762 0.41368397 0.30797328 3 39 Zn 0.15077008 0.92158163 0.30974776 3 40 Zn 0.47769604 0.41248992 0.30801957 3 41 Zn 0.48401021 0.92132386 0.30978400 3 42 Zn 0.65148427 0.17918626 0.31109114 3 43 Zn 0.65855942 0.68227423 0.30669851 3 44 Zn 0.31850206 0.16357438 0.30933652 3 45 Zn 0.31817255 0.67203102 0.30902150 3 46 Zn 0.98365991 0.17797640 0.31159305 3 47 Zn 0.97771971 0.68160779 0.30696617 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 0.15880602 0.58416828 0.39181327 1 133 Al 0.47910507 0.58316075 0.39175414 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 -4.8745 D Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.6360 -118089.6587 -118089.6587 0.0449 -4.0791 Dipole moment in unit cell = 0.0000 -0.0000 -5.7486 D Electric field for dipole correction = -0.000000 0.000000 0.001589 Ry/Bohr/e siesta: 2 -118089.6619 -118089.5504 -118089.5504 0.0266 -4.0267 Dipole moment in unit cell = 0.0000 -0.0000 -5.4881 D Electric field for dipole correction = -0.000000 0.000000 0.001517 Ry/Bohr/e siesta: 3 -118089.6151 -118089.5965 -118089.5965 0.0170 -4.0433 Dipole moment in unit cell = 0.0000 -0.0000 -5.0747 D Electric field for dipole correction = -0.000000 0.000000 0.001403 Ry/Bohr/e siesta: 4 -118089.6018 -118089.5871 -118089.5871 0.0048 -4.0873 Dipole moment in unit cell = 0.0000 -0.0000 -4.9899 D Electric field for dipole correction = -0.000000 0.000000 0.001379 Ry/Bohr/e siesta: 5 -118089.6025 -118089.5855 -118089.5855 0.0048 -4.0957 Dipole moment in unit cell = 0.0000 -0.0000 -5.1645 D Electric field for dipole correction = -0.000000 0.000000 0.001427 Ry/Bohr/e siesta: 6 -118089.5974 -118089.5862 -118089.5862 0.0018 -4.0679 Dipole moment in unit cell = 0.0000 -0.0000 -5.1658 D Electric field for dipole correction = -0.000000 0.000000 0.001428 Ry/Bohr/e siesta: 7 -118089.5973 -118089.5864 -118089.5864 0.0016 -4.0677 Dipole moment in unit cell = 0.0000 -0.0000 -5.1113 D Electric field for dipole correction = -0.000000 0.000000 0.001413 Ry/Bohr/e siesta: 8 -118089.5973 -118089.5899 -118089.5899 0.0008 -4.0743 Dipole moment in unit cell = 0.0000 -0.0000 -5.1172 D Electric field for dipole correction = -0.000000 0.000000 0.001414 Ry/Bohr/e siesta: 9 -118089.5973 -118089.5930 -118089.5930 0.0006 -4.0738 Dipole moment in unit cell = 0.0000 -0.0000 -5.1278 D Electric field for dipole correction = -0.000000 0.000000 0.001417 Ry/Bohr/e siesta: 10 -118089.5972 -118089.5938 -118089.5938 0.0007 -4.0725 Dipole moment in unit cell = 0.0000 -0.0000 -5.1205 D Electric field for dipole correction = -0.000000 0.000000 0.001415 Ry/Bohr/e siesta: 11 -118089.5973 -118089.5955 -118089.5955 0.0001 -4.0734 Dipole moment in unit cell = 0.0000 -0.0000 -5.1206 D Electric field for dipole correction = -0.000000 0.000000 0.001415 Ry/Bohr/e siesta: E_KS(eV) = -118089.5955 siesta: Atomic forces (eV/Ang): 1 0.386839 -0.649117 -0.272415 2 -0.394025 -0.441315 0.001658 3 -0.042195 -0.378371 -0.175020 4 0.040106 -0.037679 -0.071802 5 -0.036837 -0.090147 -0.048003 6 -0.221222 0.085158 0.017536 7 -0.108255 -0.625052 -0.325844 8 0.482931 -0.151842 -0.097676 9 -0.286513 0.011875 -0.159971 10 0.046186 -0.206405 0.069879 11 0.102246 0.141493 0.031024 12 1.837412 0.204223 -0.171201 13 -0.029889 0.029406 -0.119624 14 -0.054165 -0.300960 -0.023728 15 -0.124416 0.558707 0.159387 16 -0.360540 -0.288497 0.243885 17 0.028866 -0.037518 0.308491 18 0.324953 -0.022251 0.261227 19 0.286613 0.615535 0.009872 20 -0.051596 0.246558 0.091862 21 -0.537580 0.576304 0.091645 22 0.173031 0.191564 0.327630 23 0.303100 0.549586 0.216667 24 0.361221 0.316957 0.534050 25 0.266845 -0.032941 0.027161 26 -0.087180 -0.244876 -0.133508 27 -0.256534 0.149714 -0.008016 28 0.084719 -0.294274 -0.155064 29 -0.246760 0.035907 -0.284764 30 -0.025623 0.164082 0.246788 31 -0.104286 -0.239296 -0.088587 32 -0.093112 -0.221739 0.142745 33 0.299832 -0.512381 -0.151386 34 -0.031871 -0.097411 0.139782 35 -0.132182 -0.099097 0.122606 36 0.007836 -0.058549 -0.309080 37 -0.005382 -0.203786 -0.040923 38 -0.144427 0.492252 -0.361900 39 0.309733 -0.046918 0.141193 40 -0.074998 0.536877 -0.170402 41 -0.142666 0.328748 0.015877 42 0.243248 0.432118 -0.189314 43 -0.077412 -0.175267 -0.056671 44 -0.096506 0.050763 0.153131 45 -0.104736 0.054851 0.086934 46 -0.002865 -0.730390 0.086790 47 0.135076 -0.026268 -0.340264 48 0.127654 0.153587 0.061470 49 0.006786 0.166630 0.608700 50 0.009611 -0.109104 0.727257 51 -0.019938 0.001747 0.022892 52 0.013775 -0.079632 0.491203 53 0.023219 -0.007477 0.024502 54 -0.018971 -0.091803 0.466371 55 -0.004998 0.397167 0.978401 56 0.249635 -0.059901 0.146323 57 -0.009030 0.370450 0.928349 58 -0.244528 -0.071035 0.162869 59 0.009415 0.157994 0.654932 60 0.000132 -0.095644 0.700643 61 0.010598 0.045407 0.174448 62 -0.010912 0.079989 -0.353391 63 0.064956 0.071575 0.092050 64 -0.124692 0.064622 -0.028579 65 -0.065919 0.092364 0.103951 66 0.146073 0.068207 -0.031472 67 -0.000861 -0.290616 -0.337391 68 0.006138 0.093277 -0.134906 69 0.102236 -0.399791 -0.318811 70 -0.063837 0.325474 -0.207477 71 -0.098008 -0.362493 -0.339074 72 0.058954 0.334530 -0.203993 73 -0.002874 0.010233 -0.066622 74 -0.000332 -0.016933 0.157168 75 0.001907 0.007052 -0.034008 76 0.033200 -0.004594 0.118115 77 0.005480 0.003436 -0.043037 78 -0.027502 -0.006148 0.110767 79 0.000112 0.062193 0.091022 80 -0.000963 -0.041766 0.042542 81 -0.015745 0.088902 0.101015 82 0.007292 -0.064846 0.060656 83 0.018680 0.085260 0.111780 84 -0.004806 -0.065922 0.065129 85 -0.004685 -0.024117 0.101028 86 0.014415 0.093716 0.004284 87 -0.003549 -0.010203 0.092508 88 -0.003216 0.091636 0.045246 89 0.006132 -0.026685 0.101652 90 -0.014169 0.093746 0.010655 91 0.004724 -0.041813 -0.163408 92 0.005708 0.009860 -0.119998 93 0.002149 -0.054469 -0.189135 94 0.000309 0.017973 -0.109850 95 -0.007779 -0.042963 -0.171132 96 -0.006543 0.012952 -0.116065 97 0.000561 0.035863 0.155915 98 0.001018 0.007017 0.183640 99 0.000503 0.038719 0.156702 100 -0.002894 0.008363 0.187631 101 -0.000498 0.037801 0.156915 102 0.003508 0.007633 0.187848 103 0.001926 -0.009473 0.044098 104 0.002164 -0.030040 0.016002 105 -0.000126 -0.011087 0.039894 106 0.000244 -0.028050 0.012854 107 -0.001316 -0.009788 0.040652 108 -0.001238 -0.027545 0.016114 109 -0.000501 -0.170565 -0.163905 110 -0.001183 -0.164983 -0.184992 111 0.000256 -0.169659 -0.163883 112 0.001178 -0.164498 -0.184688 113 -0.000829 -0.168614 -0.163268 114 -0.000917 -0.164535 -0.188068 115 0.000618 0.051898 -0.208883 116 -0.000517 0.085538 -0.204612 117 -0.001279 0.051612 -0.208013 118 -0.001228 0.083660 -0.205413 119 0.000359 0.049825 -0.208838 120 -0.000123 0.084183 -0.202491 121 -0.000025 0.072115 -0.343852 122 0.000179 0.060752 -0.336837 123 -0.000004 0.073238 -0.337963 124 0.000278 0.061474 -0.333552 125 -0.000078 0.071539 -0.351781 126 -0.000236 0.059376 -0.348188 127 -0.000059 -0.029085 -0.205208 128 0.000080 -0.031134 -0.206972 129 0.000036 -0.029892 -0.210078 130 -0.000039 -0.031528 -0.209257 131 0.000037 -0.027968 -0.196901 132 -0.000107 -0.029530 -0.195368 133 -0.652755 -0.393767 -0.473867 134 -1.355643 0.798769 0.284437 ---------------------------------------- Tot 0.013805 0.639992 -0.191932 ---------------------------------------- Max 1.837412 Res 0.243538 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.837412 constrained Stress-tensor-Voigt (kbar): -16.86 -15.98 -7.51 -0.38 -0.04 -0.19 (Free)E + p*V (eV/cell) -118045.0843 Target enthalpy (eV/cell) -118089.5955 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 1.927 0.458 0.036 0.204 0.235 0.155 0.096 0.068 0.127 0.147 0.090 0.070 0.118 0.123 134 1.944 0.483 0.034 0.200 0.232 0.154 0.094 0.068 0.141 0.145 0.089 0.068 0.113 0.122 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.781 1.817 -0.022 1.756 1.768 1.714 -0.103 -0.090 -0.087 0.005 0.006 0.003 0.004 0.009 2 6.788 1.861 -0.037 1.679 1.874 1.672 -0.084 -0.138 -0.072 0.007 0.007 0.005 0.007 0.006 3 6.773 1.849 -0.030 1.596 1.909 1.713 -0.059 -0.143 -0.089 0.006 0.006 0.004 0.005 0.007 4 6.761 1.814 -0.019 1.771 1.758 1.669 -0.094 -0.087 -0.078 0.008 0.006 0.003 0.004 0.005 5 6.781 1.845 -0.030 1.599 1.913 1.719 -0.061 -0.143 -0.089 0.006 0.006 0.003 0.005 0.007 6 6.768 1.818 -0.022 1.775 1.757 1.673 -0.095 -0.087 -0.079 0.009 0.006 0.003 0.004 0.005 7 6.781 1.873 -0.046 1.668 1.867 1.708 -0.089 -0.128 -0.103 0.006 0.007 0.003 0.006 0.008 8 6.792 1.865 -0.040 1.684 1.890 1.667 -0.089 -0.142 -0.073 0.007 0.006 0.005 0.007 0.005 9 6.768 1.811 -0.018 1.735 1.774 1.714 -0.096 -0.092 -0.087 0.004 0.006 0.003 0.004 0.009 10 6.788 1.864 -0.038 1.683 1.869 1.668 -0.085 -0.136 -0.070 0.007 0.007 0.006 0.007 0.006 11 6.793 1.851 -0.034 1.638 1.910 1.702 -0.073 -0.145 -0.085 0.005 0.006 0.004 0.006 0.007 12 6.746 1.737 0.019 1.766 1.736 1.676 -0.063 -0.069 -0.074 0.004 0.004 0.003 0.003 0.004 25 6.799 1.887 -0.055 1.738 1.754 1.760 -0.109 -0.111 -0.101 0.009 0.007 0.008 0.006 0.006 26 6.812 1.860 -0.045 1.743 1.759 1.768 -0.097 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.798 1.887 -0.054 1.737 1.753 1.763 -0.109 -0.111 -0.102 0.008 0.007 0.008 0.006 0.006 28 6.815 1.861 -0.045 1.744 1.760 1.771 -0.098 -0.108 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.811 1.862 -0.045 1.780 1.741 1.745 -0.107 -0.104 -0.095 0.006 0.008 0.006 0.007 0.006 30 6.815 1.863 -0.047 1.745 1.753 1.778 -0.100 -0.106 -0.106 0.007 0.007 0.005 0.008 0.007 31 6.787 1.860 -0.040 1.729 1.767 1.736 -0.096 -0.107 -0.094 0.006 0.007 0.005 0.007 0.006 32 6.793 1.871 -0.046 1.756 1.804 1.696 -0.105 -0.113 -0.099 0.007 0.005 0.005 0.005 0.007 33 6.787 1.860 -0.040 1.733 1.766 1.733 -0.097 -0.107 -0.093 0.006 0.007 0.005 0.007 0.006 34 6.794 1.872 -0.047 1.753 1.809 1.694 -0.104 -0.114 -0.099 0.007 0.005 0.005 0.005 0.007 35 6.788 1.861 -0.040 1.713 1.778 1.739 -0.092 -0.109 -0.093 0.006 0.007 0.005 0.007 0.006 36 6.804 1.901 -0.063 1.786 1.778 1.707 -0.115 -0.114 -0.112 0.008 0.006 0.008 0.006 0.009 49 6.823 1.856 -0.044 1.777 1.731 1.779 -0.106 -0.098 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.812 1.855 -0.040 1.759 1.760 1.754 -0.103 -0.106 -0.100 0.006 0.007 0.006 0.007 0.006 51 6.833 1.856 -0.045 1.782 1.748 1.773 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.821 1.855 -0.042 1.769 1.754 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.856 -0.045 1.782 1.749 1.772 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 54 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 55 6.800 1.856 -0.039 1.742 1.754 1.759 -0.097 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 56 6.831 1.858 -0.046 1.778 1.750 1.773 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.798 1.856 -0.039 1.740 1.755 1.756 -0.097 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 58 6.829 1.858 -0.045 1.778 1.748 1.774 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.753 1.759 1.765 -0.101 -0.108 -0.102 0.007 0.007 0.006 0.008 0.007 60 6.819 1.855 -0.042 1.766 1.757 1.763 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 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 1.787 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.228 0.430 0.226 1.975 1.978 1.972 1.991 1.962 0.010 0.006 0.006 0.002 0.006 0.247 0.214 0.202 14 11.181 0.340 0.251 1.974 1.981 1.975 1.974 1.969 0.005 0.004 0.008 0.008 0.006 0.199 0.237 0.251 15 11.228 0.427 0.226 1.976 1.978 1.973 1.990 1.962 0.010 0.006 0.006 0.002 0.006 0.248 0.218 0.201 16 11.183 0.350 0.244 1.975 1.981 1.975 1.974 1.970 0.005 0.004 0.008 0.008 0.006 0.199 0.234 0.250 17 11.157 0.365 0.221 1.978 1.976 1.975 1.983 1.970 0.008 0.008 0.008 0.005 0.006 0.229 0.229 0.198 18 11.223 0.375 0.273 1.976 1.980 1.975 1.972 1.962 0.005 0.003 0.009 0.009 0.004 0.180 0.238 0.261 19 11.196 0.355 0.229 1.973 1.980 1.974 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.233 0.234 0.237 20 11.157 0.163 0.355 1.980 1.979 1.983 1.977 1.978 0.006 0.005 0.003 0.007 0.007 0.241 0.228 0.244 21 11.200 0.358 0.229 1.972 1.980 1.974 1.981 1.972 0.006 0.004 0.007 0.005 0.007 0.233 0.234 0.239 22 11.162 0.170 0.352 1.980 1.979 1.983 1.977 1.978 0.006 0.005 0.003 0.007 0.007 0.242 0.230 0.244 23 11.204 0.381 0.216 1.974 1.981 1.974 1.983 1.971 0.007 0.005 0.007 0.004 0.007 0.233 0.228 0.233 24 11.154 0.414 0.222 1.973 1.986 1.966 1.981 1.969 0.010 0.004 0.003 0.005 0.011 0.219 0.165 0.225 37 11.241 0.395 0.228 1.980 1.980 1.972 1.977 1.979 0.003 0.005 0.007 0.006 0.005 0.226 0.239 0.240 38 11.198 0.386 0.209 1.976 1.979 1.976 1.981 1.976 0.006 0.005 0.007 0.004 0.006 0.236 0.227 0.225 39 11.206 0.352 0.241 1.979 1.980 1.972 1.978 1.977 0.004 0.005 0.006 0.005 0.005 0.232 0.234 0.236 40 11.205 0.388 0.210 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.235 0.230 0.226 41 11.204 0.346 0.246 1.978 1.980 1.972 1.977 1.977 0.004 0.005 0.006 0.005 0.005 0.232 0.234 0.237 42 11.200 0.381 0.213 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.235 0.229 0.226 43 11.225 0.427 0.193 1.974 1.979 1.977 1.980 1.978 0.005 0.005 0.008 0.005 0.006 0.216 0.227 0.244 44 11.217 0.351 0.248 1.979 1.976 1.971 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.243 0.240 0.224 45 11.220 0.407 0.203 1.977 1.980 1.976 1.977 1.976 0.005 0.004 0.007 0.006 0.006 0.227 0.226 0.242 46 11.205 0.400 0.198 1.977 1.980 1.975 1.982 1.975 0.006 0.005 0.007 0.005 0.007 0.226 0.237 0.223 47 11.219 0.415 0.199 1.974 1.979 1.977 1.980 1.978 0.006 0.005 0.008 0.005 0.006 0.216 0.226 0.244 48 11.220 0.353 0.248 1.979 1.977 1.971 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.243 0.241 0.225 61 11.176 0.342 0.229 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.232 62 11.168 0.320 0.244 1.976 1.980 1.972 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.233 0.231 63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.159 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.227 0.231 65 11.173 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.233 66 11.160 0.324 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.227 0.231 67 11.174 0.336 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.233 0.225 68 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.231 69 11.178 0.345 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.342 0.232 1.976 1.980 1.974 1.980 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.232 0.233 71 11.178 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.177 0.341 0.232 1.976 1.980 1.974 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.227 0.232 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.321 0.244 1.975 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.227 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 417 MB siesta: ============================== Begin CG move = 55 ============================== outcoor: Atomic coordinates (fractional): 0.49175540 0.44006623 0.37999164 2 1 O 0.48314662 0.91888332 0.38062436 2 2 O 0.98405272 0.15812092 0.38180440 2 3 O 1.00984590 0.66226248 0.38358881 2 4 O 0.65361148 0.16126853 0.38166498 2 5 O 0.62578653 0.66210556 0.38342904 2 6 O 0.81858164 0.43880105 0.37942382 2 7 O 0.81727668 0.90030674 0.38072091 2 8 O 0.14289070 0.43933100 0.37983423 2 9 O 0.15380854 0.91821429 0.38080717 2 10 O 0.31916460 0.18141234 0.37990347 2 11 O 0.31610260 0.63562352 0.40367137 2 12 O 0.66125022 0.32323543 0.37594799 3 13 Zn 0.64524509 0.84658848 0.36698002 3 14 Zn 0.97501999 0.31977918 0.37522661 3 15 Zn 0.99173664 0.84657626 0.36706146 3 16 Zn 0.31706372 0.34027333 0.36701960 3 17 Zn 0.31775328 0.86185917 0.36501667 3 18 Zn 0.48080090 0.08779911 0.36982880 3 19 Zn 0.63484389 0.52220456 0.34807650 3 20 Zn 0.15976429 0.08731617 0.36979736 3 21 Zn 0.00086746 0.52244319 0.34806856 3 22 Zn 0.81727539 0.07076487 0.37118815 3 23 Zn 0.81738395 0.60998342 0.38620852 3 24 Zn 0.64946588 0.35209270 0.32754793 2 25 O 0.65282651 0.83907664 0.32419207 2 26 O 0.98659170 0.35109813 0.32754236 2 27 O 0.98271794 0.83889098 0.32433390 2 28 O 0.31838133 0.33402293 0.32473791 2 29 O 0.31794934 0.83295208 0.32334449 2 30 O 0.48746093 0.08946104 0.32419625 2 31 O 0.49599420 0.58718699 0.32071438 2 32 O 0.14841316 0.08963174 0.32428596 2 33 O 0.14082078 0.58716639 0.32095558 2 34 O 0.81758455 0.09677270 0.32467600 2 35 O 0.81817120 0.58724434 0.32852121 2 36 O 0.81786136 0.41835261 0.30883533 3 37 Zn 0.81809452 0.92998587 0.31098959 3 38 Zn 0.15884129 0.41288831 0.30814082 3 39 Zn 0.15045269 0.92182161 0.30969473 3 40 Zn 0.47690988 0.41267909 0.30808441 3 41 Zn 0.48465025 0.92165465 0.30969842 3 42 Zn 0.65093992 0.17759218 0.31075742 3 43 Zn 0.65874630 0.68273944 0.30683021 3 44 Zn 0.31801195 0.16318460 0.30936950 3 45 Zn 0.31797229 0.67029741 0.30918090 3 46 Zn 0.98444064 0.17665051 0.31116170 3 47 Zn 0.97726217 0.68214972 0.30706771 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 0.15951013 0.58420799 0.39248626 1 133 Al 0.47664556 0.58432622 0.39256289 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 -4.2529 D Electric field for dipole correction = -0.000000 0.000000 0.001176 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.7688 -118089.5891 -118089.5891 0.0418 -4.1892 Dipole moment in unit cell = 0.0000 -0.0000 -8.2624 D Electric field for dipole correction = -0.000000 0.000000 0.002284 Ry/Bohr/e siesta: 2 -118089.9462 -118089.6056 -118089.6056 0.0383 -3.7946 Dipole moment in unit cell = 0.0000 -0.0000 -5.8694 D Electric field for dipole correction = -0.000000 0.000000 0.001622 Ry/Bohr/e siesta: 3 -118089.7304 -118089.6301 -118089.6328 0.0223 -4.0035 Dipole moment in unit cell = 0.0000 -0.0000 -5.8689 D Electric field for dipole correction = -0.000000 0.000000 0.001622 Ry/Bohr/e siesta: 4 -118089.7300 -118089.6363 -118089.6363 0.0201 -4.0040 Dipole moment in unit cell = 0.0000 -0.0000 -4.9727 D Electric field for dipole correction = -0.000000 0.000000 0.001374 Ry/Bohr/e siesta: 5 -118089.7280 -118089.6890 -118089.6890 0.0074 -4.1044 Dipole moment in unit cell = 0.0000 -0.0000 -4.9099 D Electric field for dipole correction = -0.000000 0.000000 0.001357 Ry/Bohr/e siesta: 6 -118089.7246 -118089.6995 -118089.6995 0.0036 -4.1058 Dipole moment in unit cell = 0.0000 -0.0000 -4.9960 D Electric field for dipole correction = -0.000000 0.000000 0.001381 Ry/Bohr/e siesta: 7 -118089.7227 -118089.7067 -118089.7067 0.0022 -4.0901 Dipole moment in unit cell = 0.0000 -0.0000 -5.0246 D Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e siesta: 8 -118089.7218 -118089.7127 -118089.7127 0.0009 -4.0913 Dipole moment in unit cell = 0.0000 -0.0000 -5.0363 D Electric field for dipole correction = -0.000000 0.000000 0.001392 Ry/Bohr/e siesta: 9 -118089.7217 -118089.7134 -118089.7134 0.0008 -4.0898 Dipole moment in unit cell = 0.0000 -0.0000 -5.0378 D Electric field for dipole correction = -0.000000 0.000000 0.001392 Ry/Bohr/e siesta: 10 -118089.7216 -118089.7173 -118089.7173 0.0004 -4.0917 Dipole moment in unit cell = 0.0000 -0.0000 -5.0398 D Electric field for dipole correction = -0.000000 0.000000 0.001393 Ry/Bohr/e siesta: E_KS(eV) = -118089.7175 siesta: Atomic forces (eV/Ang): 1 0.100018 -0.165021 -0.178307 2 -0.188671 -0.121441 -0.110181 3 0.021883 -0.117360 -0.059971 4 -0.109874 -0.071551 -0.010000 5 -0.025737 -0.171723 0.020552 6 0.042338 -0.024930 0.018924 7 0.026663 -0.058892 -0.163673 8 0.233493 -0.123939 -0.128445 9 -0.070110 -0.025459 -0.157068 10 0.060669 -0.028906 -0.083587 11 0.064370 -0.131219 0.010249 12 0.628497 0.051705 -0.270811 13 -0.005007 -0.015709 0.018865 14 -0.073459 -0.142064 0.105353 15 -0.091598 0.105618 0.097284 16 -0.085163 -0.076121 0.203369 17 0.072748 -0.016836 0.203913 18 0.138226 0.046276 0.165531 19 0.176459 0.243317 0.031018 20 -0.136235 0.073536 0.054481 21 -0.215303 0.249521 0.086886 22 0.142129 -0.024411 0.181284 23 0.144765 0.092071 0.144178 24 0.163474 0.128747 0.480511 25 0.092158 0.027284 0.025884 26 0.001334 -0.042304 -0.036496 27 -0.122016 0.068081 0.057326 28 0.032742 -0.034209 -0.052387 29 -0.097330 0.050192 -0.019292 30 -0.047444 0.212621 0.232412 31 -0.072052 -0.160416 -0.036682 32 -0.045581 -0.128133 0.156167 33 0.156494 -0.219664 -0.036825 34 -0.005341 -0.138467 0.139754 35 -0.062782 -0.103418 0.098788 36 -0.022460 -0.070705 -0.221924 37 0.001517 -0.112513 -0.079971 38 -0.054145 0.185040 -0.216731 39 0.100514 0.085002 -0.025044 40 -0.020453 0.178309 -0.111571 41 -0.026854 0.151787 -0.035022 42 0.089655 0.221619 -0.115693 43 -0.052677 -0.008872 0.047717 44 -0.054112 -0.052011 0.018539 45 -0.029645 0.016925 0.016657 46 0.003172 -0.296394 -0.030794 47 0.080114 -0.029209 -0.098866 48 0.075851 0.017981 -0.052250 49 0.000998 0.165904 0.701467 50 0.002511 -0.084310 0.728019 51 -0.011967 -0.020695 0.085063 52 -0.002953 -0.068394 0.461758 53 0.016554 -0.031596 0.038182 54 0.003429 -0.074476 0.443654 55 -0.005155 0.362124 0.962087 56 0.263038 -0.043323 0.220717 57 -0.003768 0.342849 0.926005 58 -0.258855 -0.058350 0.208135 59 0.004055 0.144984 0.663083 60 0.000387 -0.098633 0.695351 61 0.003504 0.041668 0.136887 62 -0.005186 0.061462 -0.340598 63 0.043375 0.065232 0.071380 64 -0.137446 0.068469 -0.011401 65 -0.037851 0.074072 0.081604 66 0.152514 0.067036 -0.008348 67 -0.004440 -0.269349 -0.334596 68 0.000192 0.057691 -0.111967 69 0.096163 -0.337780 -0.300386 70 -0.043466 0.296584 -0.209849 71 -0.087848 -0.315544 -0.320172 72 0.045108 0.307761 -0.215435 73 -0.001516 0.012118 -0.048288 74 -0.001297 -0.014621 0.145705 75 0.005293 0.007978 -0.027116 76 0.036815 -0.004572 0.108416 77 0.000730 0.005768 -0.035405 78 -0.030260 -0.006343 0.098093 79 0.000885 0.055651 0.084245 80 0.000254 -0.034201 0.039280 81 -0.016791 0.076915 0.101411 82 0.003029 -0.057264 0.062828 83 0.018794 0.074852 0.110967 84 -0.001797 -0.059257 0.069847 85 -0.000905 -0.017712 0.091673 86 0.015454 0.086640 0.008287 87 -0.003366 -0.003226 0.090927 88 -0.004169 0.086681 0.052481 89 0.002165 -0.020038 0.094454 90 -0.014249 0.086251 0.013235 91 0.007160 -0.037083 -0.158971 92 0.007848 0.005608 -0.120786 93 0.001867 -0.049401 -0.184916 94 0.001192 0.011219 -0.114979 95 -0.009933 -0.039431 -0.167635 96 -0.009557 0.009384 -0.117820 97 0.000536 0.034059 0.156728 98 0.001231 0.008230 0.181034 99 -0.000357 0.037042 0.159084 100 -0.003219 0.010020 0.185327 101 0.000367 0.036053 0.159328 102 0.003634 0.009422 0.185989 103 0.001913 -0.010855 0.043156 104 0.002038 -0.028336 0.018389 105 0.000355 -0.012249 0.038169 106 0.000875 -0.026870 0.013833 107 -0.001813 -0.011123 0.038842 108 -0.001735 -0.026287 0.017025 109 -0.001143 -0.170508 -0.164955 110 -0.001532 -0.165026 -0.183552 111 0.000888 -0.169617 -0.164988 112 0.001383 -0.164542 -0.183036 113 -0.000817 -0.168189 -0.165179 114 -0.000777 -0.164334 -0.186548 115 0.001012 0.053958 -0.208888 116 0.000019 0.083259 -0.204772 117 -0.001620 0.053653 -0.207970 118 -0.001732 0.081484 -0.205776 119 0.000306 0.051553 -0.208137 120 -0.000163 0.082085 -0.202265 121 0.000151 0.071423 -0.343741 122 0.000267 0.061428 -0.337364 123 -0.000036 0.072487 -0.337740 124 0.000237 0.062278 -0.333961 125 -0.000265 0.070817 -0.351687 126 -0.000264 0.060085 -0.348743 127 -0.000030 -0.029159 -0.204966 128 0.000078 -0.031007 -0.206832 129 0.000034 -0.029946 -0.209838 130 -0.000046 -0.031357 -0.209100 131 0.000009 -0.028047 -0.196664 132 -0.000097 -0.029402 -0.195227 133 -0.110804 -0.092456 -0.233454 134 -0.560220 0.224927 -0.014493 ---------------------------------------- Tot 0.304436 0.097990 0.437650 ---------------------------------------- Max 0.962087 Res 0.164396 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.628497 constrained Stress-tensor-Voigt (kbar): -16.77 -15.72 -6.90 -0.20 0.04 -0.07 (Free)E + p*V (eV/cell) -118046.2750 Target enthalpy (eV/cell) -118089.7175 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 1.929 0.471 0.035 0.203 0.229 0.156 0.097 0.070 0.130 0.143 0.088 0.072 0.114 0.120 134 1.936 0.482 0.034 0.202 0.228 0.156 0.096 0.070 0.135 0.143 0.088 0.071 0.112 0.120 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.773 1.816 -0.021 1.744 1.768 1.716 -0.099 -0.091 -0.088 0.005 0.006 0.003 0.004 0.009 2 6.783 1.864 -0.037 1.680 1.870 1.667 -0.085 -0.137 -0.070 0.007 0.007 0.005 0.007 0.006 3 6.780 1.847 -0.030 1.603 1.915 1.711 -0.061 -0.144 -0.088 0.006 0.006 0.003 0.006 0.007 4 6.763 1.815 -0.020 1.772 1.761 1.672 -0.095 -0.088 -0.080 0.008 0.006 0.003 0.004 0.005 5 6.787 1.843 -0.030 1.607 1.919 1.716 -0.062 -0.145 -0.088 0.006 0.006 0.003 0.006 0.007 6 6.765 1.817 -0.021 1.774 1.759 1.673 -0.096 -0.088 -0.080 0.008 0.006 0.003 0.005 0.005 7 6.782 1.868 -0.044 1.656 1.886 1.704 -0.086 -0.133 -0.100 0.006 0.007 0.003 0.006 0.008 8 6.791 1.863 -0.039 1.682 1.891 1.666 -0.089 -0.142 -0.072 0.007 0.006 0.005 0.007 0.005 9 6.770 1.814 -0.020 1.739 1.769 1.717 -0.098 -0.091 -0.088 0.005 0.006 0.003 0.004 0.009 10 6.783 1.865 -0.037 1.682 1.867 1.666 -0.086 -0.136 -0.069 0.007 0.007 0.005 0.007 0.006 11 6.791 1.851 -0.034 1.634 1.910 1.704 -0.072 -0.144 -0.086 0.005 0.006 0.004 0.006 0.007 12 6.743 1.740 0.019 1.761 1.735 1.673 -0.062 -0.070 -0.072 0.004 0.004 0.004 0.003 0.004 25 6.794 1.887 -0.053 1.737 1.751 1.757 -0.109 -0.110 -0.100 0.008 0.007 0.008 0.006 0.006 26 6.807 1.860 -0.044 1.737 1.757 1.770 -0.095 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.795 1.886 -0.053 1.737 1.751 1.759 -0.109 -0.110 -0.101 0.008 0.007 0.007 0.006 0.006 28 6.807 1.860 -0.044 1.737 1.756 1.770 -0.095 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.812 1.862 -0.045 1.777 1.745 1.745 -0.106 -0.105 -0.095 0.007 0.008 0.006 0.007 0.006 30 6.809 1.863 -0.046 1.742 1.749 1.778 -0.100 -0.104 -0.106 0.006 0.007 0.005 0.008 0.007 31 6.788 1.860 -0.040 1.730 1.767 1.737 -0.095 -0.108 -0.094 0.006 0.007 0.005 0.007 0.006 32 6.799 1.869 -0.047 1.758 1.807 1.699 -0.105 -0.113 -0.100 0.007 0.006 0.005 0.005 0.008 33 6.789 1.860 -0.040 1.731 1.768 1.736 -0.096 -0.108 -0.094 0.006 0.007 0.005 0.007 0.006 34 6.799 1.870 -0.047 1.758 1.809 1.698 -0.105 -0.114 -0.100 0.007 0.006 0.005 0.005 0.008 35 6.789 1.862 -0.041 1.714 1.777 1.738 -0.092 -0.109 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.795 1.903 -0.062 1.787 1.764 1.701 -0.113 -0.112 -0.110 0.008 0.006 0.008 0.006 0.008 49 6.821 1.856 -0.043 1.775 1.732 1.777 -0.106 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.812 1.855 -0.041 1.760 1.759 1.756 -0.103 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.831 1.856 -0.045 1.781 1.749 1.772 -0.108 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.822 1.855 -0.042 1.769 1.755 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.856 -0.045 1.782 1.750 1.772 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.822 1.855 -0.042 1.768 1.756 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.802 1.856 -0.040 1.745 1.753 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.829 1.858 -0.045 1.777 1.749 1.773 -0.108 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.039 1.744 1.753 1.758 -0.098 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 58 6.828 1.858 -0.045 1.777 1.747 1.773 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.753 1.759 1.764 -0.101 -0.108 -0.102 0.007 0.007 0.006 0.008 0.007 60 6.819 1.855 -0.041 1.764 1.759 1.762 -0.104 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 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 1.787 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.219 0.415 0.230 1.975 1.978 1.972 1.990 1.962 0.010 0.006 0.006 0.002 0.006 0.247 0.218 0.202 14 11.186 0.348 0.246 1.974 1.981 1.975 1.974 1.969 0.005 0.004 0.008 0.008 0.006 0.199 0.237 0.251 15 11.222 0.420 0.228 1.975 1.978 1.973 1.990 1.962 0.010 0.006 0.006 0.002 0.006 0.247 0.219 0.200 16 11.186 0.353 0.242 1.974 1.982 1.976 1.975 1.969 0.005 0.004 0.008 0.008 0.006 0.199 0.235 0.250 17 11.164 0.372 0.219 1.978 1.976 1.975 1.983 1.969 0.008 0.008 0.008 0.005 0.006 0.229 0.229 0.198 18 11.231 0.381 0.272 1.976 1.979 1.975 1.972 1.961 0.005 0.003 0.009 0.009 0.004 0.181 0.240 0.262 19 11.199 0.363 0.224 1.973 1.981 1.974 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.233 0.233 0.237 20 11.165 0.170 0.354 1.980 1.979 1.983 1.976 1.978 0.006 0.005 0.004 0.006 0.007 0.243 0.229 0.245 21 11.202 0.363 0.225 1.972 1.981 1.975 1.981 1.973 0.006 0.004 0.007 0.005 0.007 0.233 0.233 0.238 22 11.165 0.170 0.354 1.980 1.979 1.983 1.976 1.978 0.006 0.005 0.004 0.006 0.007 0.242 0.230 0.245 23 11.197 0.374 0.219 1.973 1.981 1.974 1.983 1.972 0.007 0.005 0.007 0.004 0.007 0.232 0.228 0.232 24 11.176 0.423 0.221 1.974 1.987 1.967 1.981 1.969 0.010 0.003 0.004 0.005 0.011 0.221 0.173 0.228 37 11.237 0.399 0.223 1.980 1.980 1.972 1.977 1.979 0.003 0.005 0.007 0.006 0.005 0.225 0.237 0.240 38 11.206 0.396 0.205 1.976 1.979 1.976 1.981 1.976 0.006 0.005 0.007 0.004 0.006 0.236 0.227 0.225 39 11.205 0.346 0.245 1.978 1.980 1.973 1.978 1.977 0.004 0.005 0.006 0.005 0.005 0.231 0.235 0.236 40 11.204 0.386 0.211 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.235 0.230 0.227 41 11.203 0.342 0.247 1.978 1.980 1.972 1.978 1.977 0.004 0.005 0.006 0.005 0.005 0.232 0.235 0.237 42 11.202 0.383 0.212 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.235 0.229 0.227 43 11.224 0.427 0.193 1.974 1.979 1.977 1.980 1.978 0.005 0.005 0.008 0.006 0.006 0.216 0.227 0.243 44 11.218 0.352 0.249 1.979 1.976 1.972 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.243 0.240 0.223 45 11.216 0.402 0.205 1.977 1.980 1.976 1.978 1.976 0.005 0.004 0.007 0.006 0.006 0.227 0.227 0.241 46 11.203 0.396 0.200 1.976 1.981 1.975 1.982 1.974 0.007 0.005 0.007 0.005 0.007 0.227 0.238 0.223 47 11.221 0.422 0.196 1.974 1.980 1.977 1.980 1.978 0.006 0.005 0.008 0.005 0.006 0.216 0.226 0.243 48 11.219 0.352 0.249 1.979 1.976 1.971 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.243 0.241 0.224 61 11.175 0.341 0.230 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.232 62 11.170 0.322 0.243 1.976 1.980 1.972 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.233 0.231 63 11.172 0.335 0.234 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.159 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.226 0.231 65 11.173 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.160 0.324 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.227 0.231 67 11.175 0.337 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.232 0.233 0.226 68 11.175 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 69 11.178 0.345 0.229 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 70 11.177 0.342 0.231 1.976 1.980 1.974 1.980 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.232 0.232 71 11.177 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.177 0.341 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.232 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.321 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 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 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 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 19. Mean atomic displacement = 0.0332 * Maximum dynamic memory allocated = 418 MB siesta: ============================== Begin CG move = 56 ============================== outcoor: Atomic coordinates (fractional): 0.49125219 0.43900766 0.37966314 2 1 O 0.48286486 0.91932993 0.38008068 2 2 O 0.98447267 0.15709281 0.38218002 2 3 O 1.00718692 0.66168062 0.38384283 2 4 O 0.65401149 0.15933068 0.38213530 2 5 O 0.62851691 0.66137118 0.38359355 2 6 O 0.81981752 0.44123070 0.37892309 2 7 O 0.81810855 0.89790905 0.38019965 2 8 O 0.14363400 0.43817411 0.37953100 2 9 O 0.15420542 0.91871382 0.38036292 2 10 O 0.32008906 0.17933653 0.37985440 2 11 O 0.31777489 0.63580786 0.40204762 2 12 O 0.66181557 0.32212822 0.37640500 3 13 Zn 0.64418703 0.84606740 0.36660015 3 14 Zn 0.97612270 0.31910443 0.37551657 3 15 Zn 0.99242209 0.84690376 0.36662890 3 16 Zn 0.31761142 0.33941074 0.36709509 3 17 Zn 0.31840460 0.86172933 0.36520680 3 18 Zn 0.48201819 0.08834712 0.36979283 3 19 Zn 0.63792168 0.52040050 0.34801547 3 20 Zn 0.15978096 0.08784097 0.36984444 3 21 Zn -0.00293325 0.52096406 0.34798844 3 22 Zn 0.81792930 0.06933756 0.37146489 3 23 Zn 0.81813455 0.61085568 0.38826097 3 24 Zn 0.64967626 0.35255038 0.32756156 2 25 O 0.65310218 0.83962979 0.32398805 2 26 O 0.98632656 0.35085086 0.32771790 2 27 O 0.98317528 0.83968123 0.32408633 2 28 O 0.31839474 0.33540877 0.32490640 2 29 O 0.31734469 0.83498828 0.32362511 2 30 O 0.48759711 0.08931855 0.32417292 2 31 O 0.49643276 0.58733645 0.32134273 2 32 O 0.14881459 0.09078786 0.32437489 2 33 O 0.14064603 0.58654834 0.32141143 2 34 O 0.81734364 0.09594784 0.32486715 2 35 O 0.81768678 0.58663884 0.32773836 2 36 O 0.81808084 0.41737037 0.30846614 3 37 Zn 0.81806720 0.93017008 0.31086404 3 38 Zn 0.15843500 0.41399500 0.30797029 3 39 Zn 0.15059603 0.92254476 0.30960432 3 40 Zn 0.47740740 0.41330733 0.30798781 3 41 Zn 0.48465088 0.92252623 0.30963029 3 42 Zn 0.65108046 0.17888085 0.31109449 3 43 Zn 0.65826601 0.68208039 0.30674234 3 44 Zn 0.31824490 0.16359866 0.30936202 3 45 Zn 0.31815894 0.67021284 0.30901024 3 46 Zn 0.98426638 0.17760925 0.31140340 3 47 Zn 0.97809915 0.68178917 0.30691957 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 0.15825754 0.58369560 0.39164073 1 133 Al 0.47535237 0.58451609 0.39186824 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 -4.8432 D Electric field for dipole correction = -0.000000 0.000000 0.001339 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8426 -118089.7963 -118089.7963 0.0380 -4.0076 Dipole moment in unit cell = 0.0000 -0.0000 -4.4378 D Electric field for dipole correction = -0.000000 0.000000 0.001227 Ry/Bohr/e siesta: 2 -118089.9112 -118089.7569 -118089.7569 0.0205 -4.1910 Dipole moment in unit cell = 0.0000 -0.0000 -4.6201 D Electric field for dipole correction = -0.000000 0.000000 0.001277 Ry/Bohr/e siesta: 3 -118089.8229 -118089.7945 -118089.7945 0.0162 -4.1132 Dipole moment in unit cell = 0.0000 -0.0000 -4.9467 D Electric field for dipole correction = -0.000000 0.000000 0.001367 Ry/Bohr/e siesta: 4 -118089.8090 -118089.7923 -118089.7923 0.0084 -4.0723 Dipole moment in unit cell = 0.0000 -0.0000 -5.1110 D Electric field for dipole correction = -0.000000 0.000000 0.001413 Ry/Bohr/e siesta: 5 -118089.8089 -118089.7893 -118089.7893 0.0055 -4.0536 Dipole moment in unit cell = 0.0000 -0.0000 -4.8299 D Electric field for dipole correction = -0.000000 0.000000 0.001335 Ry/Bohr/e siesta: 6 -118089.8069 -118089.7963 -118089.7963 0.0024 -4.0691 Dipole moment in unit cell = 0.0000 -0.0000 -4.8203 D Electric field for dipole correction = -0.000000 0.000000 0.001332 Ry/Bohr/e siesta: 7 -118089.8069 -118089.7966 -118089.7966 0.0023 -4.0691 Dipole moment in unit cell = 0.0000 -0.0000 -4.8789 D Electric field for dipole correction = -0.000000 0.000000 0.001349 Ry/Bohr/e siesta: 8 -118089.8063 -118089.7994 -118089.7994 0.0007 -4.0600 Dipole moment in unit cell = 0.0000 -0.0000 -4.8715 D Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e siesta: 9 -118089.8063 -118089.8012 -118089.8012 0.0005 -4.0613 Dipole moment in unit cell = 0.0000 -0.0000 -4.8696 D Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e siesta: E_KS(eV) = -118089.8030 siesta: Atomic forces (eV/Ang): 1 0.231131 -0.048018 -0.043712 2 0.068918 -0.101792 0.126056 3 -0.084878 0.006866 -0.062595 4 0.227547 -0.014754 0.008794 5 0.126766 0.127377 0.028082 6 -0.350329 -0.128521 0.090979 7 -0.061638 -0.328132 -0.201872 8 -0.005828 -0.045089 -0.006881 9 -0.167717 0.009116 -0.060099 10 -0.063614 -0.087187 0.070221 11 0.020703 0.223455 0.043297 12 -0.411107 0.251423 -0.077361 13 -0.024692 -0.082883 -0.139224 14 0.029525 -0.129556 0.015771 15 -0.169557 0.167202 0.129478 16 0.008290 -0.180429 0.074908 17 0.044022 -0.100563 0.178270 18 -0.072590 -0.063596 0.033594 19 0.151206 0.046980 -0.055221 20 0.154955 0.287185 0.187719 21 -0.203726 0.094250 -0.008469 22 -0.191422 0.173109 0.151301 23 0.094943 0.194985 0.119610 24 -0.117358 0.162366 0.390141 25 0.111897 -0.068143 0.006036 26 -0.062421 -0.164246 -0.091600 27 -0.098357 0.063802 -0.027190 28 0.017634 -0.181356 -0.108954 29 -0.100600 -0.002844 -0.152828 30 0.037919 -0.135539 -0.020781 31 -0.042561 -0.012625 -0.033136 32 -0.142293 -0.095451 0.082078 33 0.102771 -0.246283 -0.084448 34 0.009385 -0.010845 0.134879 35 -0.021224 0.069007 0.092131 36 0.043043 -0.082969 -0.231783 37 -0.005409 -0.150810 0.017812 38 -0.051108 0.129477 -0.191338 39 0.175399 -0.105196 0.125856 40 -0.024433 0.162946 -0.038057 41 -0.110223 0.102276 0.080840 42 0.078158 0.027664 -0.062184 43 -0.046946 -0.123399 -0.028176 44 -0.054941 0.072062 0.150667 45 -0.041717 0.056531 0.064061 46 -0.005503 -0.047499 0.226000 47 0.060453 -0.053047 -0.163832 48 0.093902 0.119642 0.135811 49 0.007016 0.150433 0.559230 50 0.006080 -0.086748 0.672952 51 -0.019463 0.002801 0.021073 52 0.008049 -0.068997 0.412753 53 0.017447 -0.004739 0.011342 54 -0.010845 -0.082631 0.401137 55 -0.002652 0.386067 0.983310 56 0.231644 -0.064539 0.150175 57 -0.006942 0.362070 0.940192 58 -0.226192 -0.080764 0.123315 59 0.005983 0.160545 0.654268 60 -0.000993 -0.114610 0.713746 61 -0.001979 0.047111 0.153384 62 -0.011218 0.078280 -0.335069 63 0.059065 0.070929 0.083301 64 -0.110953 0.073358 -0.043954 65 -0.047751 0.079051 0.090886 66 0.132162 0.072933 -0.045190 67 -0.000977 -0.295488 -0.340453 68 0.003163 0.095712 -0.115774 69 0.093060 -0.374485 -0.319411 70 -0.050567 0.312850 -0.200546 71 -0.087632 -0.354646 -0.334827 72 0.049121 0.317642 -0.200565 73 -0.000639 0.011951 -0.059938 74 -0.000097 -0.017182 0.151324 75 0.002497 0.008116 -0.034858 76 0.031752 -0.005559 0.115966 77 0.002732 0.006261 -0.041326 78 -0.026290 -0.007299 0.108078 79 0.000089 0.061615 0.091415 80 -0.000438 -0.042145 0.042602 81 -0.014312 0.084333 0.103851 82 0.004935 -0.062252 0.059759 83 0.017263 0.082947 0.111491 84 -0.003003 -0.063569 0.064793 85 -0.003281 -0.023274 0.096281 86 0.013533 0.092225 0.006505 87 -0.002674 -0.009719 0.092604 88 -0.003301 0.090404 0.045195 89 0.003853 -0.025236 0.100538 90 -0.013213 0.092128 0.013054 91 0.005622 -0.039810 -0.163505 92 0.005495 0.008291 -0.119318 93 0.001149 -0.051398 -0.187609 94 0.000437 0.014814 -0.111545 95 -0.007694 -0.041608 -0.171288 96 -0.006456 0.012365 -0.115735 97 0.000386 0.035680 0.156069 98 0.001013 0.007288 0.182814 99 0.000211 0.038486 0.157482 100 -0.002755 0.008642 0.186616 101 -0.000007 0.037426 0.157410 102 0.003385 0.007951 0.186917 103 0.002043 -0.010209 0.043882 104 0.002174 -0.029275 0.016312 105 -0.000105 -0.011581 0.039485 106 0.000263 -0.027649 0.012745 107 -0.001483 -0.010376 0.040512 108 -0.001262 -0.027024 0.016284 109 -0.000602 -0.170743 -0.163958 110 -0.001148 -0.164754 -0.184497 111 0.000488 -0.169762 -0.164121 112 0.001156 -0.164174 -0.184144 113 -0.000959 -0.168719 -0.163869 114 -0.000928 -0.164234 -0.187347 115 0.000612 0.052392 -0.209006 116 -0.000476 0.084912 -0.204497 117 -0.001367 0.052061 -0.207920 118 -0.001371 0.083100 -0.205324 119 0.000449 0.050176 -0.208717 120 -0.000017 0.083683 -0.202411 121 -0.000001 0.071986 -0.343724 122 0.000169 0.060889 -0.336916 123 0.000020 0.073108 -0.337827 124 0.000270 0.061660 -0.333563 125 -0.000139 0.071401 -0.351615 126 -0.000237 0.059548 -0.348256 127 -0.000049 -0.029128 -0.205259 128 0.000074 -0.031118 -0.207074 129 0.000038 -0.029925 -0.210135 130 -0.000041 -0.031500 -0.209347 131 0.000025 -0.028005 -0.196955 132 -0.000099 -0.029502 -0.195469 133 0.245037 0.056127 -0.119574 134 0.434720 -0.038779 -0.389914 ---------------------------------------- Tot -0.121553 0.275543 0.233352 ---------------------------------------- Max 0.983310 Res 0.162019 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.434720 constrained Stress-tensor-Voigt (kbar): -17.18 -15.24 -7.41 0.05 -0.16 0.04 (Free)E + p*V (eV/cell) -118045.8742 Target enthalpy (eV/cell) -118089.8030 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 1.937 0.476 0.035 0.202 0.231 0.152 0.097 0.069 0.135 0.145 0.089 0.069 0.115 0.122 134 1.934 0.474 0.035 0.203 0.230 0.155 0.097 0.068 0.132 0.146 0.088 0.069 0.115 0.121 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.770 1.814 -0.020 1.739 1.772 1.714 -0.097 -0.091 -0.088 0.005 0.006 0.003 0.005 0.009 2 6.791 1.860 -0.037 1.681 1.880 1.669 -0.086 -0.139 -0.070 0.007 0.007 0.005 0.007 0.006 3 6.779 1.847 -0.031 1.601 1.915 1.711 -0.061 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 4 6.764 1.816 -0.021 1.773 1.757 1.670 -0.095 -0.087 -0.078 0.009 0.006 0.003 0.004 0.005 5 6.785 1.845 -0.030 1.604 1.917 1.716 -0.063 -0.144 -0.088 0.006 0.006 0.003 0.006 0.007 6 6.757 1.815 -0.020 1.772 1.757 1.664 -0.094 -0.087 -0.076 0.008 0.006 0.003 0.004 0.005 7 6.781 1.873 -0.046 1.668 1.869 1.706 -0.090 -0.128 -0.102 0.006 0.006 0.003 0.006 0.008 8 6.795 1.863 -0.039 1.684 1.898 1.666 -0.090 -0.143 -0.073 0.007 0.006 0.005 0.007 0.005 9 6.772 1.814 -0.020 1.737 1.773 1.717 -0.098 -0.091 -0.088 0.005 0.006 0.003 0.005 0.009 10 6.789 1.862 -0.037 1.682 1.876 1.667 -0.086 -0.138 -0.069 0.007 0.007 0.005 0.007 0.006 11 6.794 1.851 -0.034 1.640 1.913 1.700 -0.073 -0.145 -0.085 0.005 0.006 0.004 0.006 0.007 12 6.760 1.742 0.016 1.766 1.739 1.691 -0.064 -0.070 -0.078 0.005 0.004 0.004 0.003 0.004 25 6.798 1.887 -0.054 1.738 1.752 1.761 -0.109 -0.111 -0.101 0.008 0.007 0.008 0.006 0.006 26 6.808 1.860 -0.044 1.738 1.757 1.770 -0.096 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.797 1.886 -0.054 1.737 1.750 1.764 -0.109 -0.110 -0.102 0.008 0.007 0.008 0.006 0.006 28 6.809 1.860 -0.044 1.737 1.757 1.771 -0.096 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.809 1.862 -0.044 1.778 1.741 1.744 -0.106 -0.104 -0.095 0.006 0.008 0.006 0.007 0.006 30 6.806 1.863 -0.045 1.742 1.746 1.776 -0.100 -0.103 -0.105 0.006 0.007 0.005 0.008 0.006 31 6.790 1.860 -0.040 1.729 1.768 1.738 -0.095 -0.108 -0.095 0.006 0.007 0.006 0.007 0.006 32 6.797 1.871 -0.047 1.758 1.804 1.699 -0.105 -0.114 -0.100 0.007 0.005 0.005 0.005 0.008 33 6.789 1.860 -0.040 1.733 1.767 1.734 -0.096 -0.108 -0.093 0.006 0.007 0.005 0.007 0.006 34 6.796 1.872 -0.047 1.757 1.805 1.699 -0.104 -0.114 -0.100 0.007 0.006 0.005 0.005 0.008 35 6.787 1.862 -0.040 1.713 1.776 1.739 -0.092 -0.109 -0.093 0.006 0.007 0.005 0.007 0.006 36 6.800 1.900 -0.061 1.785 1.776 1.704 -0.114 -0.114 -0.111 0.008 0.006 0.008 0.006 0.008 49 6.824 1.856 -0.044 1.777 1.733 1.778 -0.106 -0.098 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.813 1.855 -0.041 1.760 1.760 1.756 -0.103 -0.106 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.833 1.856 -0.045 1.782 1.748 1.773 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.822 1.855 -0.042 1.768 1.756 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.833 1.856 -0.045 1.782 1.749 1.773 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.823 1.855 -0.042 1.768 1.756 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.800 1.856 -0.039 1.742 1.754 1.758 -0.097 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 56 6.831 1.858 -0.045 1.777 1.751 1.773 -0.108 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.799 1.856 -0.039 1.742 1.754 1.757 -0.097 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 58 6.830 1.858 -0.045 1.777 1.749 1.774 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.752 1.759 1.764 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.819 1.855 -0.042 1.766 1.756 1.763 -0.104 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 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 1.787 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.226 0.429 0.224 1.975 1.979 1.972 1.990 1.963 0.010 0.006 0.006 0.002 0.006 0.247 0.214 0.202 14 11.184 0.349 0.245 1.974 1.981 1.975 1.975 1.969 0.005 0.004 0.008 0.008 0.006 0.199 0.237 0.250 15 11.227 0.426 0.225 1.976 1.978 1.973 1.990 1.963 0.010 0.006 0.006 0.002 0.006 0.247 0.218 0.200 16 11.183 0.349 0.246 1.974 1.982 1.975 1.974 1.968 0.005 0.004 0.008 0.008 0.006 0.198 0.236 0.250 17 11.162 0.370 0.219 1.978 1.976 1.975 1.983 1.969 0.008 0.007 0.008 0.005 0.006 0.229 0.230 0.198 18 11.219 0.368 0.277 1.975 1.980 1.975 1.972 1.960 0.005 0.003 0.009 0.009 0.004 0.181 0.241 0.260 19 11.192 0.353 0.228 1.973 1.981 1.974 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.232 0.234 0.236 20 11.158 0.171 0.350 1.980 1.979 1.983 1.977 1.978 0.006 0.005 0.003 0.007 0.007 0.241 0.228 0.243 21 11.197 0.357 0.228 1.972 1.981 1.974 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.232 0.234 0.237 22 11.158 0.167 0.353 1.980 1.979 1.983 1.977 1.978 0.006 0.005 0.003 0.007 0.007 0.241 0.228 0.244 23 11.198 0.377 0.217 1.973 1.981 1.974 1.983 1.971 0.007 0.005 0.007 0.004 0.007 0.232 0.228 0.232 24 11.156 0.422 0.218 1.973 1.986 1.967 1.981 1.969 0.010 0.003 0.003 0.005 0.011 0.219 0.163 0.225 37 11.236 0.392 0.227 1.980 1.980 1.972 1.977 1.979 0.003 0.005 0.007 0.006 0.005 0.227 0.238 0.240 38 11.201 0.390 0.207 1.976 1.979 1.976 1.981 1.976 0.006 0.005 0.007 0.004 0.006 0.236 0.226 0.225 39 11.206 0.349 0.243 1.978 1.980 1.972 1.978 1.978 0.004 0.005 0.006 0.005 0.005 0.232 0.235 0.236 40 11.202 0.384 0.212 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.229 0.228 41 11.206 0.346 0.246 1.978 1.980 1.972 1.978 1.977 0.004 0.005 0.006 0.005 0.005 0.232 0.235 0.237 42 11.200 0.380 0.213 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.229 0.227 43 11.228 0.430 0.192 1.974 1.979 1.977 1.980 1.978 0.005 0.005 0.008 0.005 0.006 0.216 0.227 0.244 44 11.216 0.352 0.247 1.979 1.976 1.972 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.243 0.239 0.224 45 11.219 0.405 0.203 1.977 1.980 1.977 1.978 1.976 0.005 0.004 0.007 0.006 0.006 0.227 0.226 0.241 46 11.212 0.409 0.194 1.977 1.981 1.975 1.982 1.975 0.006 0.005 0.007 0.005 0.007 0.228 0.238 0.222 47 11.225 0.426 0.194 1.974 1.980 1.977 1.980 1.978 0.006 0.005 0.008 0.005 0.006 0.216 0.226 0.244 48 11.219 0.354 0.247 1.979 1.976 1.971 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.243 0.240 0.224 61 11.176 0.342 0.229 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.232 62 11.168 0.320 0.244 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.233 0.232 63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.227 0.231 65 11.173 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.161 0.324 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.227 0.231 67 11.174 0.336 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.233 0.225 68 11.175 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.230 69 11.178 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 70 11.177 0.341 0.232 1.976 1.980 1.974 1.980 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.232 0.232 71 11.178 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.176 0.341 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.232 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.321 0.244 1.975 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.227 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 420 MB siesta: ============================== Begin CG move = 57 ============================== outcoor: Atomic coordinates (fractional): 0.49074450 0.43793964 0.37933171 2 1 O 0.48258058 0.91978053 0.37953216 2 2 O 0.98489636 0.15605552 0.38255900 2 3 O 1.00450420 0.66109356 0.38409912 2 4 O 0.65441507 0.15737553 0.38260982 2 5 O 0.63127166 0.66063024 0.38375953 2 6 O 0.82106443 0.44368203 0.37841788 2 7 O 0.81894785 0.89548997 0.37967374 2 8 O 0.14438394 0.43700690 0.37922506 2 9 O 0.15460584 0.91921781 0.37991469 2 10 O 0.32102177 0.17724220 0.37980490 2 11 O 0.31946210 0.63599384 0.40040938 2 12 O 0.66238597 0.32101113 0.37686608 3 13 Zn 0.64311952 0.84554166 0.36621688 3 14 Zn 0.97723525 0.31842365 0.37580911 3 15 Zn 0.99311367 0.84723420 0.36619247 3 16 Zn 0.31816401 0.33854045 0.36717125 3 17 Zn 0.31906174 0.86159833 0.36539864 3 18 Zn 0.48324635 0.08890002 0.36975655 3 19 Zn 0.64102695 0.51858035 0.34795389 3 20 Zn 0.15979777 0.08837046 0.36989193 3 21 Zn -0.00676788 0.51947173 0.34790760 3 22 Zn 0.81858906 0.06789751 0.37174410 3 23 Zn 0.81889186 0.61173573 0.39033174 3 24 Zn 0.64988853 0.35301214 0.32757531 2 25 O 0.65338030 0.84018788 0.32378222 2 26 O 0.98605906 0.35060139 0.32789500 2 27 O 0.98363670 0.84047853 0.32383655 2 28 O 0.31840826 0.33680698 0.32507640 2 29 O 0.31673463 0.83704266 0.32390822 2 30 O 0.48773451 0.08917479 0.32414937 2 31 O 0.49687524 0.58748725 0.32197669 2 32 O 0.14921960 0.09195430 0.32446462 2 33 O 0.14046972 0.58592477 0.32187136 2 34 O 0.81710057 0.09511561 0.32506001 2 35 O 0.81719804 0.58602793 0.32694853 2 36 O 0.81830229 0.41637937 0.30809365 3 37 Zn 0.81803963 0.93035593 0.31073738 3 38 Zn 0.15802508 0.41511158 0.30779823 3 39 Zn 0.15074066 0.92327436 0.30951311 3 40 Zn 0.47790936 0.41394119 0.30789034 3 41 Zn 0.48465152 0.92340559 0.30956156 3 42 Zn 0.65122225 0.18018104 0.31143456 3 43 Zn 0.65778144 0.68141546 0.30665369 3 44 Zn 0.31847993 0.16401641 0.30935446 3 45 Zn 0.31834726 0.67012751 0.30883805 3 46 Zn 0.98409057 0.17857654 0.31164726 3 47 Zn 0.97894361 0.68142541 0.30677010 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 0.15699377 0.58317862 0.39078765 1 133 Al 0.47404765 0.58470765 0.39116740 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 -4.4589 D Electric field for dipole correction = -0.000000 0.000000 0.001232 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.7614 -118089.7091 -118089.7091 0.0402 -3.9916 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: 2 -118089.8242 -118089.6621 -118089.6621 0.0241 -4.0990 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 -118089.7383 -118089.7026 -118089.7026 0.0166 -4.0592 Dipole moment in unit cell = 0.0000 -0.0000 -4.8114 D Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e siesta: 4 -118089.7242 -118089.7037 -118089.7037 0.0074 -4.0498 Dipole moment in unit cell = 0.0000 -0.0000 -4.8124 D Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e siesta: 5 -118089.7252 -118089.7025 -118089.7025 0.0069 -4.0451 Dipole moment in unit cell = 0.0000 -0.0000 -4.7182 D Electric field for dipole correction = -0.000000 0.000000 0.001304 Ry/Bohr/e siesta: 6 -118089.7211 -118089.7092 -118089.7092 0.0024 -4.0314 Dipole moment in unit cell = 0.0000 -0.0000 -4.7161 D Electric field for dipole correction = -0.000000 0.000000 0.001304 Ry/Bohr/e siesta: 7 -118089.7211 -118089.7094 -118089.7094 0.0023 -4.0313 Dipole moment in unit cell = 0.0000 -0.0000 -4.6868 D Electric field for dipole correction = -0.000000 0.000000 0.001295 Ry/Bohr/e siesta: 8 -118089.7210 -118089.7135 -118089.7135 0.0006 -4.0358 Dipole moment in unit cell = 0.0000 -0.0000 -4.7104 D Electric field for dipole correction = -0.000000 0.000000 0.001302 Ry/Bohr/e siesta: 9 -118089.7208 -118089.7162 -118089.7162 0.0003 -4.0335 Dipole moment in unit cell = 0.0000 -0.0000 -4.7162 D Electric field for dipole correction = -0.000000 0.000000 0.001304 Ry/Bohr/e siesta: E_KS(eV) = -118089.7169 siesta: Atomic forces (eV/Ang): 1 0.364078 0.076605 0.075323 2 0.356643 -0.058932 0.321828 3 -0.181625 0.123164 -0.082971 4 0.650853 0.035926 0.000935 5 0.270949 0.375894 -0.021414 6 -0.775629 -0.229981 0.144055 7 -0.127554 -0.472601 -0.174967 8 -0.258305 0.043033 0.100398 9 -0.256347 0.038564 0.019982 10 -0.199053 -0.127306 0.221295 11 -0.033612 0.558285 0.100543 12 -1.648485 0.531730 0.171720 13 -0.058315 -0.070165 -0.113698 14 0.185651 -0.142886 -0.050741 15 -0.197396 0.237526 0.065746 16 0.082148 -0.278925 -0.064866 17 0.016630 -0.139719 0.152473 18 -0.297440 -0.194529 -0.108567 19 0.058265 -0.141436 -0.145432 20 0.033826 0.227012 0.307998 21 -0.197081 -0.057577 -0.103272 22 -0.023798 0.180457 0.134343 23 0.040972 0.302816 0.031981 24 -0.408563 0.141113 0.260957 25 0.132633 -0.170267 -0.029995 26 -0.127150 -0.284792 -0.147442 27 -0.083722 0.063567 -0.120648 28 -0.001326 -0.324365 -0.165756 29 -0.101944 -0.077693 -0.292811 30 0.117780 -0.464365 -0.271039 31 -0.011262 0.140946 -0.028148 32 -0.227254 -0.060470 -0.040114 33 0.046694 -0.255682 -0.130200 34 0.013947 0.111349 0.104099 35 0.020251 0.237413 0.089311 36 0.113143 -0.085905 -0.304815 37 -0.011106 -0.241654 0.030011 38 -0.041611 0.081608 -0.154792 39 0.242561 -0.199792 0.314532 40 -0.012549 0.186594 0.044749 41 -0.179166 0.063403 0.212276 42 0.056685 -0.114272 -0.008235 43 -0.038586 -0.365844 -0.141968 44 -0.068832 0.232023 0.284323 45 -0.048857 0.112242 0.112383 46 -0.016736 0.142526 0.460947 47 0.043576 -0.160609 -0.243711 48 0.153030 0.216888 0.313947 49 0.012686 0.137671 0.393524 50 0.009542 -0.089974 0.616777 51 -0.027066 0.025410 -0.048334 52 0.018546 -0.069715 0.361366 53 0.018642 0.021229 -0.018760 54 -0.024450 -0.090479 0.357283 55 -0.000146 0.409988 0.999319 56 0.202002 -0.085712 0.077669 57 -0.009843 0.381997 0.951335 58 -0.195089 -0.103279 0.034630 59 0.007923 0.176702 0.643629 60 -0.002911 -0.131387 0.725555 61 -0.006876 0.052521 0.169190 62 -0.017482 0.094908 -0.328585 63 0.074002 0.075981 0.095028 64 -0.085300 0.078129 -0.075730 65 -0.057522 0.083751 0.100898 66 0.112818 0.078660 -0.081734 67 0.002657 -0.321953 -0.345545 68 0.006172 0.133720 -0.118839 69 0.091553 -0.412678 -0.340283 70 -0.057110 0.329905 -0.190923 71 -0.088945 -0.394643 -0.351142 72 0.052552 0.327854 -0.185359 73 0.000201 0.011915 -0.071336 74 0.001184 -0.019757 0.157777 75 -0.000289 0.008414 -0.042333 76 0.026444 -0.006611 0.124083 77 0.004724 0.007010 -0.047068 78 -0.022211 -0.008241 0.118832 79 -0.000794 0.067735 0.099352 80 -0.001218 -0.050350 0.046289 81 -0.011708 0.091784 0.106775 82 0.007039 -0.067513 0.057202 83 0.015656 0.091151 0.112466 84 -0.004349 -0.068064 0.060113 85 -0.005680 -0.029055 0.100586 86 0.011573 0.097997 0.004104 87 -0.001962 -0.016401 0.093887 88 -0.002387 0.094434 0.037351 89 0.005541 -0.030635 0.106307 90 -0.012177 0.098196 0.012367 91 0.004041 -0.042725 -0.168332 92 0.003218 0.011165 -0.117869 93 0.000413 -0.053605 -0.190503 94 -0.000342 0.018535 -0.108092 95 -0.005389 -0.043932 -0.175179 96 -0.003403 0.015512 -0.113664 97 0.000200 0.037352 0.155610 98 0.000795 0.006173 0.184955 99 0.000794 0.039975 0.156154 100 -0.002230 0.007126 0.188270 101 -0.000450 0.038855 0.155715 102 0.003114 0.006345 0.188171 103 0.002251 -0.009451 0.044934 104 0.002353 -0.030222 0.014386 105 -0.000618 -0.010820 0.041105 106 -0.000404 -0.028474 0.011838 107 -0.001139 -0.009502 0.042518 108 -0.000795 -0.027799 0.015740 109 -0.000055 -0.170949 -0.162979 110 -0.000773 -0.164467 -0.185554 111 0.000098 -0.169877 -0.163274 112 0.000947 -0.163786 -0.185386 113 -0.001116 -0.169199 -0.162554 114 -0.001095 -0.164100 -0.188228 115 0.000215 0.050715 -0.209248 116 -0.000973 0.086577 -0.204251 117 -0.001124 0.050352 -0.207983 118 -0.001009 0.084715 -0.204886 119 0.000603 0.048682 -0.209390 120 0.000119 0.085271 -0.202613 121 -0.000145 0.072457 -0.344271 122 0.000064 0.060261 -0.337057 123 0.000048 0.073610 -0.338460 124 0.000315 0.060958 -0.333781 125 -0.000034 0.071896 -0.352135 126 -0.000151 0.058925 -0.348354 127 -0.000068 -0.028983 -0.204813 128 0.000074 -0.031124 -0.206562 129 0.000043 -0.029791 -0.209695 130 -0.000035 -0.031541 -0.208838 131 0.000040 -0.027850 -0.196505 132 -0.000105 -0.029498 -0.194954 133 0.559960 0.216529 -0.066767 134 1.634631 -0.397784 -0.805603 ---------------------------------------- Tot -0.394160 0.088038 -0.460110 ---------------------------------------- Max 1.648485 Res 0.226162 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.648485 constrained Stress-tensor-Voigt (kbar): -17.69 -14.79 -7.93 0.29 -0.37 0.19 (Free)E + p*V (eV/cell) -118045.1439 Target enthalpy (eV/cell) -118089.7169 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 1.949 0.483 0.034 0.201 0.234 0.149 0.098 0.067 0.140 0.146 0.090 0.066 0.116 0.124 134 1.930 0.466 0.036 0.204 0.233 0.154 0.097 0.067 0.128 0.149 0.088 0.067 0.118 0.123 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.768 1.812 -0.019 1.734 1.777 1.712 -0.096 -0.091 -0.089 0.004 0.006 0.003 0.005 0.009 2 6.799 1.857 -0.037 1.683 1.890 1.671 -0.087 -0.141 -0.070 0.007 0.007 0.005 0.007 0.006 3 6.778 1.848 -0.031 1.599 1.915 1.711 -0.061 -0.144 -0.087 0.006 0.006 0.004 0.006 0.007 4 6.763 1.817 -0.021 1.774 1.752 1.668 -0.093 -0.086 -0.075 0.009 0.006 0.003 0.004 0.005 5 6.782 1.846 -0.031 1.601 1.915 1.716 -0.063 -0.143 -0.087 0.006 0.006 0.004 0.006 0.007 6 6.748 1.814 -0.018 1.770 1.753 1.654 -0.092 -0.086 -0.072 0.008 0.006 0.003 0.004 0.005 7 6.778 1.879 -0.049 1.679 1.850 1.707 -0.094 -0.122 -0.103 0.006 0.006 0.004 0.006 0.008 8 6.799 1.863 -0.040 1.685 1.904 1.665 -0.091 -0.144 -0.073 0.008 0.006 0.005 0.007 0.005 9 6.773 1.813 -0.020 1.735 1.777 1.718 -0.097 -0.091 -0.088 0.004 0.006 0.003 0.005 0.009 10 6.794 1.860 -0.037 1.682 1.885 1.669 -0.087 -0.140 -0.070 0.007 0.007 0.005 0.007 0.006 11 6.797 1.850 -0.034 1.645 1.916 1.696 -0.075 -0.146 -0.084 0.006 0.006 0.004 0.006 0.007 12 6.779 1.745 0.013 1.772 1.742 1.710 -0.067 -0.069 -0.086 0.005 0.004 0.003 0.002 0.004 25 6.801 1.887 -0.055 1.739 1.754 1.764 -0.109 -0.112 -0.103 0.009 0.007 0.008 0.006 0.006 26 6.809 1.860 -0.044 1.740 1.757 1.770 -0.097 -0.107 -0.104 0.006 0.007 0.005 0.008 0.007 27 6.798 1.886 -0.054 1.736 1.749 1.768 -0.109 -0.111 -0.103 0.008 0.007 0.008 0.006 0.006 28 6.810 1.861 -0.044 1.737 1.758 1.772 -0.097 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.806 1.861 -0.044 1.779 1.737 1.743 -0.106 -0.103 -0.095 0.006 0.008 0.006 0.007 0.006 30 6.802 1.863 -0.044 1.741 1.743 1.774 -0.101 -0.102 -0.104 0.006 0.007 0.005 0.008 0.006 31 6.791 1.860 -0.040 1.728 1.769 1.739 -0.095 -0.108 -0.095 0.006 0.007 0.006 0.007 0.006 32 6.794 1.873 -0.047 1.758 1.800 1.699 -0.105 -0.113 -0.100 0.007 0.005 0.005 0.005 0.007 33 6.788 1.860 -0.040 1.735 1.765 1.732 -0.097 -0.107 -0.093 0.006 0.007 0.005 0.007 0.006 34 6.792 1.873 -0.047 1.755 1.799 1.699 -0.104 -0.113 -0.100 0.007 0.005 0.005 0.005 0.007 35 6.785 1.862 -0.040 1.711 1.774 1.740 -0.091 -0.109 -0.093 0.006 0.007 0.005 0.007 0.006 36 6.805 1.897 -0.060 1.784 1.784 1.706 -0.114 -0.115 -0.112 0.007 0.006 0.008 0.005 0.009 49 6.827 1.856 -0.045 1.780 1.733 1.780 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.814 1.855 -0.041 1.760 1.761 1.756 -0.103 -0.106 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.834 1.856 -0.045 1.783 1.747 1.774 -0.109 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.823 1.855 -0.042 1.768 1.757 1.765 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.833 1.856 -0.045 1.783 1.748 1.774 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.823 1.855 -0.042 1.768 1.757 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.798 1.856 -0.039 1.740 1.755 1.757 -0.096 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 56 6.832 1.858 -0.046 1.778 1.753 1.773 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.797 1.856 -0.039 1.740 1.754 1.756 -0.096 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 58 6.832 1.858 -0.046 1.778 1.750 1.774 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.752 1.760 1.765 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.819 1.856 -0.042 1.768 1.754 1.764 -0.104 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.760 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 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 1.787 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 1.787 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.235 0.444 0.219 1.976 1.979 1.973 1.991 1.963 0.010 0.006 0.006 0.002 0.006 0.247 0.210 0.202 14 11.183 0.349 0.244 1.974 1.982 1.975 1.975 1.969 0.006 0.004 0.008 0.008 0.006 0.199 0.237 0.248 15 11.232 0.433 0.223 1.976 1.979 1.973 1.991 1.963 0.010 0.006 0.006 0.002 0.006 0.247 0.216 0.201 16 11.180 0.345 0.249 1.974 1.982 1.975 1.974 1.967 0.005 0.004 0.008 0.008 0.006 0.196 0.237 0.249 17 11.160 0.369 0.219 1.978 1.977 1.975 1.983 1.969 0.008 0.007 0.008 0.005 0.006 0.229 0.230 0.199 18 11.207 0.356 0.281 1.974 1.980 1.974 1.972 1.959 0.005 0.003 0.009 0.009 0.004 0.181 0.242 0.259 19 11.186 0.344 0.233 1.973 1.981 1.974 1.980 1.971 0.006 0.004 0.007 0.005 0.007 0.232 0.235 0.236 20 11.153 0.176 0.344 1.979 1.979 1.983 1.977 1.978 0.006 0.005 0.003 0.007 0.007 0.239 0.226 0.242 21 11.192 0.350 0.231 1.973 1.981 1.974 1.980 1.971 0.006 0.004 0.007 0.005 0.007 0.232 0.235 0.236 22 11.154 0.169 0.351 1.980 1.979 1.983 1.977 1.978 0.007 0.005 0.003 0.007 0.007 0.239 0.226 0.243 23 11.200 0.381 0.215 1.974 1.982 1.974 1.983 1.971 0.007 0.005 0.007 0.004 0.007 0.232 0.228 0.231 24 11.139 0.422 0.215 1.974 1.986 1.967 1.981 1.968 0.010 0.004 0.003 0.005 0.011 0.217 0.154 0.223 37 11.235 0.384 0.232 1.980 1.980 1.971 1.977 1.979 0.003 0.005 0.007 0.006 0.004 0.229 0.238 0.239 38 11.196 0.384 0.210 1.976 1.979 1.976 1.981 1.976 0.006 0.005 0.007 0.004 0.006 0.236 0.226 0.226 39 11.207 0.352 0.241 1.979 1.980 1.972 1.978 1.978 0.004 0.005 0.006 0.005 0.005 0.232 0.234 0.237 40 11.201 0.381 0.213 1.977 1.980 1.975 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.235 0.228 0.228 41 11.208 0.350 0.244 1.979 1.980 1.972 1.977 1.978 0.004 0.005 0.006 0.005 0.005 0.233 0.234 0.237 42 11.198 0.378 0.214 1.977 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.236 0.228 0.228 43 11.233 0.434 0.190 1.974 1.979 1.977 1.981 1.978 0.006 0.005 0.008 0.005 0.006 0.217 0.227 0.245 44 11.214 0.352 0.246 1.979 1.977 1.972 1.981 1.977 0.005 0.005 0.007 0.005 0.004 0.243 0.238 0.224 45 11.221 0.409 0.202 1.977 1.980 1.977 1.978 1.976 0.005 0.004 0.007 0.006 0.006 0.227 0.226 0.242 46 11.221 0.423 0.188 1.977 1.981 1.976 1.982 1.976 0.006 0.005 0.008 0.005 0.007 0.228 0.237 0.222 47 11.229 0.429 0.193 1.974 1.980 1.977 1.980 1.978 0.006 0.005 0.008 0.005 0.006 0.217 0.226 0.245 48 11.218 0.356 0.245 1.979 1.977 1.971 1.981 1.977 0.005 0.005 0.007 0.005 0.004 0.244 0.239 0.224 61 11.177 0.343 0.229 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.232 62 11.166 0.319 0.244 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.232 0.232 63 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.161 0.323 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.228 0.231 65 11.173 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.233 66 11.162 0.324 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.228 0.231 67 11.173 0.336 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.233 0.225 68 11.175 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.231 69 11.178 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.223 70 11.176 0.340 0.232 1.976 1.980 1.974 1.980 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 71 11.178 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.223 72 11.176 0.340 0.232 1.976 1.980 1.974 1.980 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 88 11.170 0.321 0.244 1.975 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 0.372 0.213 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.227 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.227 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 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 421 MB siesta: ============================== Begin CG move = 58 ============================== outcoor: Atomic coordinates (fractional): 0.49121046 0.43891986 0.37963590 2 1 O 0.48284149 0.91936697 0.38003559 2 2 O 0.98450749 0.15700754 0.38221118 2 3 O 1.00696639 0.66163236 0.38386390 2 4 O 0.65404467 0.15916996 0.38217431 2 5 O 0.62874336 0.66131027 0.38360720 2 6 O 0.81992002 0.44143220 0.37888156 2 7 O 0.81817754 0.89771020 0.38015642 2 8 O 0.14369565 0.43807816 0.37950585 2 9 O 0.15423834 0.91875525 0.38032607 2 10 O 0.32016573 0.17916437 0.37985033 2 11 O 0.31791358 0.63582314 0.40191295 2 12 O 0.66186246 0.32203639 0.37644290 3 13 Zn 0.64409928 0.84602418 0.36656864 3 14 Zn 0.97621416 0.31904847 0.37554062 3 15 Zn 0.99247894 0.84693093 0.36659302 3 16 Zn 0.31765685 0.33933920 0.36710135 3 17 Zn 0.31845862 0.86171856 0.36522257 3 18 Zn 0.48211915 0.08839257 0.36978985 3 19 Zn 0.63817694 0.52025088 0.34801041 3 20 Zn 0.15978234 0.08788450 0.36984834 3 21 Zn -0.00324846 0.52084139 0.34798179 3 22 Zn 0.81798354 0.06921919 0.37148784 3 23 Zn 0.81819681 0.61092802 0.38843119 3 24 Zn 0.64969371 0.35258834 0.32756269 2 25 O 0.65312504 0.83967567 0.32397113 2 26 O 0.98630457 0.35083035 0.32773246 2 27 O 0.98321321 0.83974677 0.32406580 2 28 O 0.31839585 0.33552371 0.32492038 2 29 O 0.31729454 0.83515716 0.32364838 2 30 O 0.48760840 0.08930673 0.32417098 2 31 O 0.49646914 0.58734885 0.32139484 2 32 O 0.14884788 0.09088374 0.32438227 2 33 O 0.14063153 0.58649708 0.32144924 2 34 O 0.81732365 0.09587943 0.32488301 2 35 O 0.81764661 0.58658862 0.32767344 2 36 O 0.81809904 0.41728891 0.30843552 3 37 Zn 0.81806493 0.93018536 0.31085363 3 38 Zn 0.15840130 0.41408679 0.30795614 3 39 Zn 0.15060792 0.92260474 0.30959683 3 40 Zn 0.47744866 0.41335944 0.30797980 3 41 Zn 0.48465094 0.92259851 0.30962464 3 42 Zn 0.65109212 0.17898773 0.31112244 3 43 Zn 0.65822618 0.68202574 0.30673506 3 44 Zn 0.31826422 0.16363300 0.30936139 3 45 Zn 0.31817442 0.67020583 0.30899608 3 46 Zn 0.98425193 0.17768876 0.31142345 3 47 Zn 0.97816857 0.68175927 0.30690728 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 0.15815366 0.58365310 0.39157060 1 133 Al 0.47524512 0.58453184 0.39181063 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 -4.3209 D Electric field for dipole correction = -0.000000 0.000000 0.001194 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8564 -118089.7305 -118089.7305 0.0367 -4.1716 Dipole moment in unit cell = 0.0000 -0.0000 -7.4181 D Electric field for dipole correction = -0.000000 0.000000 0.002050 Ry/Bohr/e siesta: 2 -118090.0409 -118089.6918 -118089.6918 0.0361 -3.7578 Dipole moment in unit cell = 0.0000 -0.0000 -5.5501 D Electric field for dipole correction = -0.000000 0.000000 0.001534 Ry/Bohr/e siesta: 3 -118089.8145 -118089.7500 -118089.7505 0.0222 -3.9858 Dipole moment in unit cell = 0.0000 -0.0000 -5.5222 D Electric field for dipole correction = -0.000000 0.000000 0.001526 Ry/Bohr/e siesta: 4 -118089.8144 -118089.7533 -118089.7533 0.0197 -3.9847 Dipole moment in unit cell = 0.0000 -0.0000 -4.6229 D Electric field for dipole correction = -0.000000 0.000000 0.001278 Ry/Bohr/e siesta: 5 -118089.8145 -118089.7810 -118089.7810 0.0070 -4.0693 Dipole moment in unit cell = 0.0000 -0.0000 -4.7270 D Electric field for dipole correction = -0.000000 0.000000 0.001307 Ry/Bohr/e siesta: 6 -118089.8092 -118089.7897 -118089.7897 0.0040 -4.0631 Dipole moment in unit cell = 0.0000 -0.0000 -4.8358 D Electric field for dipole correction = -0.000000 0.000000 0.001337 Ry/Bohr/e siesta: 7 -118089.8078 -118089.7933 -118089.7933 0.0030 -4.0542 Dipole moment in unit cell = 0.0000 -0.0000 -4.8485 D Electric field for dipole correction = -0.000000 0.000000 0.001340 Ry/Bohr/e siesta: 8 -118089.8071 -118089.7986 -118089.7986 0.0008 -4.0610 Dipole moment in unit cell = 0.0000 -0.0000 -4.8585 D Electric field for dipole correction = -0.000000 0.000000 0.001343 Ry/Bohr/e siesta: 9 -118089.8070 -118089.7986 -118089.7986 0.0007 -4.0598 Dipole moment in unit cell = 0.0000 -0.0000 -4.8596 D Electric field for dipole correction = -0.000000 0.000000 0.001343 Ry/Bohr/e siesta: 10 -118089.8069 -118089.8027 -118089.8027 0.0003 -4.0601 Dipole moment in unit cell = 0.0000 -0.0000 -4.8599 D Electric field for dipole correction = -0.000000 0.000000 0.001343 Ry/Bohr/e siesta: E_KS(eV) = -118089.8029 siesta: Atomic forces (eV/Ang): 1 0.240268 -0.037338 -0.034465 2 0.089855 -0.097291 0.145670 3 -0.091121 0.016008 -0.065488 4 0.259318 -0.008891 0.008514 5 0.137759 0.146478 0.024427 6 -0.385559 -0.138188 0.095438 7 -0.068791 -0.343940 -0.201562 8 -0.026251 -0.039842 0.004751 9 -0.175253 0.014663 -0.053377 10 -0.072143 -0.090317 0.083986 11 0.016596 0.252580 0.045993 12 -0.504127 0.270997 -0.067558 13 -0.027247 -0.082560 -0.145537 14 0.040536 -0.128948 0.012242 15 -0.178820 0.169066 0.126579 16 0.015303 -0.190815 0.060982 17 0.042214 -0.107139 0.177792 18 -0.091390 -0.075386 0.021703 19 0.144879 0.024530 -0.061166 20 0.162563 0.288013 0.201259 21 -0.203062 0.083087 -0.015775 22 -0.195490 0.177151 0.154123 23 0.087952 0.208538 0.116539 24 -0.145135 0.161631 0.322343 25 0.114232 -0.073519 0.003854 26 -0.066685 -0.173309 -0.096182 27 -0.096707 0.065447 -0.034089 28 0.015169 -0.192224 -0.113328 29 -0.101341 -0.008025 -0.165090 30 0.045500 -0.161255 -0.039216 31 -0.040354 -0.000709 -0.031638 32 -0.148975 -0.095154 0.073593 33 0.098469 -0.248795 -0.087890 34 0.010517 -0.001835 0.134465 35 -0.017819 0.082793 0.091540 36 0.048239 -0.085176 -0.233232 37 -0.006184 -0.146050 0.019015 38 -0.049483 0.125540 -0.174937 39 0.182746 -0.119702 0.143940 40 -0.024046 0.165569 -0.032127 41 -0.115002 0.100288 0.096708 42 0.076515 0.015229 -0.056990 43 -0.045030 -0.138063 -0.033946 44 -0.053840 0.085428 0.166299 45 -0.042345 0.061432 0.067996 46 -0.005503 -0.026015 0.248020 47 0.059070 -0.066963 -0.173611 48 0.096324 0.132412 0.149866 49 0.007437 0.149215 0.545388 50 0.006201 -0.087156 0.668288 51 -0.020014 0.004490 0.014308 52 0.008762 -0.068481 0.407400 53 0.017617 -0.002828 0.007697 54 -0.011598 -0.082295 0.396414 55 -0.002520 0.388378 0.984708 56 0.230120 -0.066795 0.143004 57 -0.007027 0.364263 0.940802 58 -0.224132 -0.082769 0.114795 59 0.006108 0.162469 0.652378 60 -0.001533 -0.116834 0.711796 61 -0.002375 0.047524 0.154698 62 -0.011781 0.079555 -0.333986 63 0.060300 0.071072 0.084518 64 -0.109051 0.073939 -0.046240 65 -0.048559 0.079192 0.091998 66 0.130815 0.073522 -0.047894 67 -0.000656 -0.297451 -0.340444 68 0.003476 0.098539 -0.115238 69 0.092881 -0.377495 -0.320789 70 -0.050930 0.314286 -0.199348 71 -0.087722 -0.357726 -0.335884 72 0.049168 0.318345 -0.198883 73 -0.000575 0.012285 -0.060583 74 0.000020 -0.017496 0.152228 75 0.002250 0.008420 -0.035097 76 0.030964 -0.005741 0.117074 77 0.002906 0.006644 -0.041461 78 -0.025580 -0.007448 0.109462 79 -0.000009 0.062128 0.092879 80 -0.000538 -0.043066 0.043378 81 -0.013918 0.084782 0.104505 82 0.005354 -0.062783 0.059842 83 0.017010 0.083482 0.111957 84 -0.003335 -0.063988 0.064700 85 -0.003527 -0.023874 0.096290 86 0.013256 0.092775 0.006023 87 -0.002593 -0.010392 0.092302 88 -0.003221 0.090871 0.044021 89 0.004021 -0.025790 0.100688 90 -0.013018 0.092711 0.012732 91 0.005394 -0.040098 -0.164178 92 0.005281 0.008610 -0.119306 93 0.001072 -0.051625 -0.187959 94 0.000364 0.015114 -0.111278 95 -0.007388 -0.041855 -0.171879 96 -0.006170 0.012718 -0.115662 97 0.000350 0.035858 0.156239 98 0.000999 0.007119 0.183277 99 0.000262 0.038673 0.157593 100 -0.002625 0.008416 0.186962 101 -0.000065 0.037623 0.157459 102 0.003265 0.007732 0.187208 103 0.002055 -0.010103 0.044181 104 0.002209 -0.029334 0.016226 105 -0.000171 -0.011473 0.039822 106 0.000182 -0.027760 0.012830 107 -0.001431 -0.010245 0.040903 108 -0.001221 -0.027141 0.016415 109 -0.000547 -0.170712 -0.164009 110 -0.001121 -0.164686 -0.184749 111 0.000447 -0.169724 -0.164187 112 0.001145 -0.164098 -0.184413 113 -0.000978 -0.168709 -0.163857 114 -0.000946 -0.164168 -0.187520 115 0.000572 0.052188 -0.209185 116 -0.000531 0.085001 -0.204547 117 -0.001344 0.051846 -0.208076 118 -0.001330 0.083183 -0.205354 119 0.000467 0.049985 -0.208915 120 -0.000002 0.083753 -0.202543 121 0.000005 0.072030 -0.343787 122 0.000179 0.060858 -0.336973 123 0.000018 0.073144 -0.337886 124 0.000281 0.061625 -0.333656 125 -0.000145 0.071442 -0.351673 126 -0.000238 0.059526 -0.348319 127 -0.000051 -0.029098 -0.205160 128 0.000078 -0.031105 -0.206960 129 0.000039 -0.029895 -0.210039 130 -0.000040 -0.031492 -0.209234 131 0.000026 -0.027974 -0.196854 132 -0.000105 -0.029487 -0.195354 133 0.270932 0.067715 -0.111538 134 0.527395 -0.066032 -0.421791 ---------------------------------------- Tot -0.152658 0.275256 0.163132 ---------------------------------------- Max 0.984708 Res 0.164681 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.527395 constrained Stress-tensor-Voigt (kbar): -17.22 -15.19 -7.47 0.07 -0.18 0.06 (Free)E + p*V (eV/cell) -118045.8256 Target enthalpy (eV/cell) -118089.8029 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 1.938 0.477 0.035 0.202 0.232 0.152 0.097 0.069 0.136 0.145 0.089 0.069 0.115 0.122 134 1.934 0.474 0.035 0.203 0.231 0.155 0.097 0.068 0.132 0.146 0.088 0.069 0.116 0.121 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.770 1.814 -0.020 1.739 1.772 1.714 -0.097 -0.091 -0.088 0.005 0.006 0.003 0.005 0.009 2 6.792 1.860 -0.037 1.681 1.881 1.669 -0.086 -0.139 -0.070 0.007 0.007 0.005 0.007 0.006 3 6.779 1.847 -0.031 1.601 1.915 1.711 -0.061 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 4 6.764 1.817 -0.021 1.774 1.757 1.670 -0.095 -0.087 -0.078 0.009 0.006 0.003 0.004 0.005 5 6.785 1.845 -0.031 1.604 1.917 1.716 -0.063 -0.144 -0.088 0.006 0.006 0.003 0.006 0.007 6 6.757 1.815 -0.019 1.772 1.757 1.663 -0.094 -0.087 -0.076 0.008 0.006 0.003 0.004 0.005 7 6.780 1.874 -0.047 1.668 1.868 1.706 -0.090 -0.127 -0.102 0.006 0.006 0.003 0.006 0.008 8 6.796 1.863 -0.039 1.684 1.898 1.666 -0.090 -0.143 -0.073 0.007 0.006 0.005 0.007 0.005 9 6.772 1.814 -0.020 1.737 1.773 1.717 -0.098 -0.091 -0.088 0.005 0.006 0.003 0.005 0.009 10 6.789 1.862 -0.037 1.682 1.877 1.667 -0.086 -0.138 -0.069 0.007 0.007 0.005 0.007 0.006 11 6.794 1.850 -0.034 1.640 1.913 1.700 -0.073 -0.145 -0.085 0.005 0.006 0.004 0.006 0.007 12 6.761 1.742 0.016 1.767 1.739 1.693 -0.065 -0.070 -0.079 0.005 0.004 0.004 0.003 0.004 25 6.798 1.887 -0.054 1.738 1.753 1.761 -0.109 -0.111 -0.101 0.008 0.007 0.008 0.006 0.006 26 6.808 1.860 -0.044 1.739 1.757 1.770 -0.096 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 27 6.797 1.886 -0.054 1.737 1.750 1.764 -0.109 -0.110 -0.102 0.008 0.007 0.008 0.006 0.006 28 6.809 1.860 -0.044 1.737 1.757 1.771 -0.096 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.809 1.862 -0.044 1.778 1.740 1.744 -0.106 -0.104 -0.095 0.006 0.008 0.006 0.007 0.006 30 6.805 1.863 -0.045 1.742 1.746 1.775 -0.100 -0.103 -0.105 0.006 0.007 0.005 0.008 0.006 31 6.790 1.860 -0.040 1.729 1.768 1.738 -0.095 -0.108 -0.095 0.006 0.007 0.006 0.007 0.006 32 6.797 1.871 -0.047 1.758 1.804 1.699 -0.105 -0.114 -0.100 0.007 0.005 0.005 0.005 0.008 33 6.789 1.860 -0.040 1.733 1.766 1.734 -0.096 -0.107 -0.093 0.006 0.007 0.005 0.007 0.006 34 6.796 1.872 -0.047 1.757 1.804 1.699 -0.104 -0.114 -0.100 0.007 0.006 0.005 0.005 0.008 35 6.786 1.862 -0.040 1.713 1.775 1.739 -0.092 -0.109 -0.093 0.006 0.007 0.005 0.007 0.006 36 6.800 1.900 -0.061 1.785 1.776 1.704 -0.114 -0.114 -0.111 0.008 0.006 0.008 0.006 0.008 49 6.824 1.856 -0.044 1.778 1.733 1.779 -0.106 -0.098 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.813 1.855 -0.041 1.760 1.760 1.756 -0.103 -0.106 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.833 1.856 -0.045 1.782 1.748 1.773 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.822 1.855 -0.042 1.768 1.756 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.833 1.856 -0.045 1.782 1.749 1.773 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.823 1.855 -0.042 1.768 1.757 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.800 1.856 -0.039 1.742 1.754 1.758 -0.097 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 56 6.831 1.858 -0.046 1.777 1.751 1.773 -0.108 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.799 1.856 -0.039 1.742 1.754 1.757 -0.097 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 58 6.830 1.858 -0.045 1.778 1.749 1.774 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.752 1.759 1.764 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.819 1.855 -0.042 1.766 1.756 1.763 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 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 1.787 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.227 0.430 0.224 1.975 1.979 1.972 1.991 1.963 0.010 0.006 0.006 0.002 0.006 0.247 0.214 0.202 14 11.184 0.349 0.245 1.974 1.981 1.975 1.975 1.969 0.005 0.004 0.008 0.008 0.006 0.199 0.237 0.250 15 11.227 0.427 0.225 1.976 1.978 1.973 1.990 1.963 0.010 0.006 0.006 0.002 0.006 0.247 0.218 0.201 16 11.183 0.349 0.246 1.974 1.982 1.975 1.974 1.968 0.005 0.004 0.008 0.008 0.006 0.197 0.236 0.250 17 11.162 0.370 0.219 1.978 1.976 1.975 1.983 1.969 0.008 0.007 0.008 0.005 0.006 0.229 0.230 0.198 18 11.218 0.367 0.277 1.975 1.980 1.975 1.972 1.960 0.005 0.003 0.009 0.009 0.004 0.181 0.241 0.260 19 11.192 0.352 0.229 1.973 1.981 1.974 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.232 0.234 0.236 20 11.157 0.172 0.349 1.980 1.979 1.983 1.977 1.978 0.006 0.005 0.003 0.007 0.007 0.241 0.227 0.243 21 11.196 0.356 0.228 1.972 1.981 1.974 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.232 0.234 0.237 22 11.157 0.167 0.353 1.980 1.979 1.983 1.977 1.978 0.006 0.005 0.003 0.007 0.007 0.241 0.228 0.244 23 11.199 0.378 0.217 1.973 1.982 1.974 1.983 1.971 0.007 0.005 0.007 0.004 0.007 0.232 0.228 0.231 24 11.154 0.421 0.218 1.974 1.986 1.967 1.981 1.969 0.010 0.003 0.003 0.005 0.011 0.219 0.162 0.224 37 11.236 0.391 0.228 1.980 1.980 1.971 1.977 1.979 0.003 0.005 0.007 0.006 0.005 0.227 0.238 0.240 38 11.201 0.389 0.208 1.976 1.979 1.976 1.981 1.976 0.006 0.005 0.007 0.004 0.006 0.236 0.226 0.225 39 11.206 0.350 0.243 1.978 1.980 1.972 1.978 1.978 0.004 0.005 0.006 0.005 0.005 0.232 0.235 0.236 40 11.202 0.384 0.212 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.229 0.228 41 11.206 0.346 0.245 1.978 1.980 1.972 1.978 1.977 0.004 0.005 0.006 0.005 0.005 0.232 0.235 0.237 42 11.200 0.380 0.213 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.228 0.228 43 11.229 0.431 0.191 1.974 1.979 1.977 1.980 1.978 0.006 0.005 0.008 0.005 0.006 0.216 0.227 0.244 44 11.216 0.352 0.247 1.979 1.976 1.972 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.243 0.239 0.224 45 11.219 0.405 0.203 1.977 1.980 1.977 1.978 1.976 0.005 0.004 0.007 0.006 0.006 0.227 0.226 0.241 46 11.213 0.410 0.194 1.977 1.981 1.975 1.982 1.975 0.006 0.005 0.007 0.005 0.007 0.228 0.238 0.222 47 11.225 0.426 0.194 1.974 1.980 1.977 1.980 1.978 0.006 0.005 0.008 0.005 0.006 0.216 0.226 0.244 48 11.219 0.354 0.247 1.979 1.976 1.971 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.243 0.240 0.224 61 11.176 0.342 0.229 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.232 62 11.168 0.320 0.244 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.233 0.232 63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.227 0.231 65 11.173 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.161 0.324 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.227 0.231 67 11.174 0.336 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.233 0.225 68 11.175 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.230 69 11.178 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 70 11.177 0.341 0.232 1.976 1.980 1.974 1.980 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.232 0.232 71 11.178 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.176 0.341 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.321 0.244 1.975 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.227 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 0.0314 * Maximum dynamic memory allocated = 422 MB siesta: ============================== Begin CG move = 59 ============================== outcoor: Atomic coordinates (fractional): 0.49198169 0.43785799 0.37932173 2 1 O 0.48305032 0.91932632 0.37971993 2 2 O 0.98440989 0.15620217 0.38246470 2 3 O 1.00599890 0.66109896 0.38408856 2 4 O 0.65507255 0.15815472 0.38259901 2 5 O 0.62914145 0.66008822 0.38384332 2 6 O 0.82062795 0.44201222 0.37825247 2 7 O 0.81875414 0.89549839 0.37971780 2 8 O 0.14345317 0.43715744 0.37919412 2 9 O 0.15421585 0.91878976 0.38003281 2 10 O 0.32103496 0.17849043 0.37985495 2 11 O 0.31681979 0.63715139 0.40046363 2 12 O 0.66220737 0.32073766 0.37668498 3 13 Zn 0.64340157 0.84502351 0.36625784 3 14 Zn 0.97625960 0.31920532 0.37591483 3 15 Zn 0.99313841 0.84638468 0.36628652 3 16 Zn 0.31833345 0.33814231 0.36734474 3 17 Zn 0.31855650 0.86128224 0.36540618 3 18 Zn 0.48387779 0.08896476 0.36969761 3 19 Zn 0.64160648 0.51996127 0.34816132 3 20 Zn 0.15878295 0.08869008 0.36987249 3 21 Zn -0.00745730 0.52034895 0.34806896 3 22 Zn 0.81897880 0.06890650 0.37184070 3 23 Zn 0.81811087 0.61236870 0.39050197 3 24 Zn 0.65044286 0.35265985 0.32757817 2 25 O 0.65302667 0.83939704 0.32370066 2 26 O 0.98559633 0.35090293 0.32784742 2 27 O 0.98367796 0.83958806 0.32374099 2 28 O 0.31790141 0.33666788 0.32489733 2 29 O 0.31700730 0.83619218 0.32384756 2 30 O 0.48752282 0.08918246 0.32411924 2 31 O 0.49609860 0.58706466 0.32200351 2 32 O 0.14968085 0.09079172 0.32436934 2 33 O 0.14053538 0.58596340 0.32197253 2 34 O 0.81702978 0.09553565 0.32513786 2 35 O 0.81747532 0.58570536 0.32677246 2 36 O 0.81825488 0.41582204 0.30814062 3 37 Zn 0.81779470 0.93088473 0.31057053 3 38 Zn 0.15896785 0.41451076 0.30795614 3 39 Zn 0.15060984 0.92393559 0.30948754 3 40 Zn 0.47729785 0.41432737 0.30799508 3 41 Zn 0.48503339 0.92340575 0.30950926 3 42 Zn 0.65098690 0.17948714 0.31137496 3 43 Zn 0.65754889 0.68183440 0.30682791 3 44 Zn 0.31825102 0.16425077 0.30942356 3 45 Zn 0.31830573 0.67002143 0.30910086 3 46 Zn 0.98439855 0.17821485 0.31145408 3 47 Zn 0.97936134 0.68202495 0.30693229 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 0.15844048 0.58350994 0.39073895 1 133 Al 0.47677753 0.58440791 0.39079465 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 -4.4012 D Electric field for dipole correction = -0.000000 0.000000 0.001216 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.9102 -118089.8028 -118089.8028 0.0347 -4.0305 Dipole moment in unit cell = 0.0000 -0.0000 -5.0500 D Electric field for dipole correction = -0.000000 0.000000 0.001396 Ry/Bohr/e siesta: 2 -118089.9466 -118089.8523 -118089.8523 0.0206 -4.0761 Dipole moment in unit cell = 0.0000 -0.0000 -4.8181 D Electric field for dipole correction = -0.000000 0.000000 0.001332 Ry/Bohr/e siesta: 3 -118089.8998 -118089.8478 -118089.8478 0.0179 -4.0615 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: 4 -118089.8901 -118089.8639 -118089.8639 0.0081 -4.0771 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: 5 -118089.8900 -118089.8691 -118089.8691 0.0053 -4.0813 Dipole moment in unit cell = 0.0000 -0.0000 -4.6738 D Electric field for dipole correction = -0.000000 0.000000 0.001292 Ry/Bohr/e siesta: 6 -118089.8864 -118089.8771 -118089.8771 0.0016 -4.0495 Dipole moment in unit cell = 0.0000 -0.0000 -4.6805 D Electric field for dipole correction = -0.000000 0.000000 0.001294 Ry/Bohr/e siesta: 7 -118089.8863 -118089.8777 -118089.8777 0.0015 -4.0471 Dipole moment in unit cell = 0.0000 -0.0000 -4.5882 D Electric field for dipole correction = -0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 8 -118089.8866 -118089.8811 -118089.8811 0.0008 -4.0571 Dipole moment in unit cell = 0.0000 -0.0000 -4.5912 D Electric field for dipole correction = -0.000000 0.000000 0.001269 Ry/Bohr/e siesta: 9 -118089.8866 -118089.8813 -118089.8813 0.0007 -4.0567 Dipole moment in unit cell = 0.0000 -0.0000 -4.6118 D Electric field for dipole correction = -0.000000 0.000000 0.001275 Ry/Bohr/e siesta: 10 -118089.8865 -118089.8840 -118089.8841 0.0003 -4.0560 Dipole moment in unit cell = 0.0000 -0.0000 -4.6075 D Electric field for dipole correction = -0.000000 0.000000 0.001274 Ry/Bohr/e siesta: E_KS(eV) = -118089.8850 siesta: Atomic forces (eV/Ang): 1 0.292452 -0.020674 0.037731 2 0.210529 -0.022760 0.225124 3 -0.085162 0.258599 -0.032837 4 0.165703 -0.002770 0.006495 5 0.154964 0.177079 0.009158 6 0.063255 0.111543 0.041866 7 -0.176259 0.014938 -0.006580 8 -0.202815 0.056116 0.080091 9 -0.175694 0.026047 0.017488 10 -0.157896 0.003843 0.181271 11 -0.028158 0.147082 0.077458 12 0.239018 0.204934 -0.079658 13 -0.050176 0.047370 -0.228581 14 0.127024 -0.015816 -0.100763 15 -0.102357 -0.016213 -0.001862 16 0.040245 -0.155771 -0.101675 17 -0.062162 0.165151 -0.007123 18 -0.124035 -0.174007 -0.071882 19 -0.074384 -0.162024 -0.058182 20 0.041565 0.202098 0.117054 21 0.002660 -0.140542 -0.054687 22 0.099985 0.196567 0.128833 23 -0.046272 0.020500 -0.045196 24 -0.066508 0.057715 0.079574 25 -0.013901 -0.104378 0.002443 26 -0.050446 -0.086990 -0.026852 27 0.006065 0.002731 -0.100502 28 -0.050741 -0.052726 -0.041087 29 0.035336 -0.159765 -0.068417 30 0.093687 -0.285770 -0.199558 31 -0.020313 0.102721 0.018377 32 -0.100038 -0.034075 0.053866 33 -0.045370 -0.106676 -0.047024 34 0.004134 0.053267 0.103027 35 0.063319 0.155836 0.067852 36 0.030174 -0.053835 -0.214490 37 -0.008985 -0.296757 -0.022577 38 0.021236 -0.044062 -0.091142 39 0.015268 -0.063074 0.203250 40 0.027295 0.004115 0.037059 41 -0.078340 0.015383 0.174080 42 -0.045287 -0.138919 0.015256 43 -0.002567 -0.182413 -0.143052 44 -0.093531 0.011259 0.069059 45 -0.005076 0.093330 0.029420 46 -0.063964 0.108560 0.302620 47 0.017010 -0.103999 -0.136894 48 0.216329 -0.028085 0.103781 49 0.008129 0.122807 0.393765 50 0.003741 -0.070245 0.618821 51 -0.025105 0.010794 0.020786 52 0.011762 -0.054927 0.359638 53 0.018825 0.012189 0.032452 54 -0.012796 -0.076772 0.357912 55 0.003867 0.385816 1.004774 56 0.199238 -0.072492 0.163105 57 -0.009115 0.361597 0.963604 58 -0.199494 -0.089074 0.094419 59 0.004079 0.165457 0.664718 60 0.002767 -0.126414 0.766509 61 -0.015645 0.060758 0.144618 62 -0.008992 0.094344 -0.303614 63 0.065505 0.080276 0.084812 64 -0.095136 0.085064 -0.065552 65 -0.040531 0.078052 0.084982 66 0.114320 0.081535 -0.057816 67 -0.001681 -0.303888 -0.341466 68 0.000902 0.100648 -0.109796 69 0.094214 -0.371836 -0.331942 70 -0.041212 0.293435 -0.192172 71 -0.086584 -0.369964 -0.340079 72 0.041993 0.297269 -0.196200 73 0.001583 0.011233 -0.059283 74 -0.000126 -0.019185 0.148903 75 0.001142 0.007600 -0.037103 76 0.028595 -0.006928 0.114692 77 0.001882 0.007864 -0.040786 78 -0.023007 -0.008803 0.106219 79 0.000205 0.062142 0.095077 80 -0.000321 -0.043402 0.045773 81 -0.012566 0.083142 0.106273 82 0.003894 -0.059847 0.059851 83 0.015450 0.084407 0.111019 84 -0.002107 -0.061814 0.065662 85 -0.003642 -0.023758 0.094814 86 0.013027 0.091489 0.009211 87 -0.001699 -0.010901 0.092565 88 -0.003429 0.088884 0.043614 89 0.003252 -0.025193 0.102919 90 -0.012608 0.091217 0.015471 91 0.005432 -0.038188 -0.164475 92 0.004379 0.008243 -0.119420 93 0.000175 -0.049871 -0.187620 94 0.000643 0.014594 -0.112811 95 -0.006554 -0.040670 -0.172444 96 -0.005544 0.013427 -0.115981 97 0.000166 0.035942 0.156454 98 0.001011 0.007607 0.182761 99 0.000307 0.038639 0.157841 100 -0.002543 0.008759 0.186360 101 0.000100 0.037471 0.157436 102 0.003190 0.008100 0.186726 103 0.002232 -0.010526 0.043900 104 0.002190 -0.029156 0.016186 105 -0.000338 -0.011788 0.039525 106 0.000071 -0.027737 0.012984 107 -0.001441 -0.010686 0.040853 108 -0.001064 -0.026960 0.016762 109 -0.000418 -0.170724 -0.163974 110 -0.001122 -0.164692 -0.184466 111 0.000439 -0.169688 -0.164346 112 0.001145 -0.164006 -0.184063 113 -0.001095 -0.168795 -0.164036 114 -0.000948 -0.164150 -0.187156 115 0.000506 0.052480 -0.209242 116 -0.000652 0.084721 -0.204519 117 -0.001360 0.052100 -0.207945 118 -0.001288 0.082957 -0.205380 119 0.000552 0.050299 -0.208996 120 0.000072 0.083438 -0.202642 121 -0.000035 0.071966 -0.343425 122 0.000166 0.060983 -0.336690 123 0.000050 0.073116 -0.337547 124 0.000283 0.061732 -0.333354 125 -0.000150 0.071392 -0.351298 126 -0.000223 0.059670 -0.348018 127 -0.000052 -0.029185 -0.205580 128 0.000083 -0.031150 -0.207409 129 0.000041 -0.029973 -0.210466 130 -0.000041 -0.031546 -0.209676 131 0.000026 -0.028055 -0.197278 132 -0.000108 -0.029525 -0.195801 133 0.099241 -0.062304 -0.208039 134 -0.441212 -0.113048 -0.135068 ---------------------------------------- Tot -0.264300 0.122476 -0.388592 ---------------------------------------- Max 1.004774 Res 0.155780 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.441212 constrained Stress-tensor-Voigt (kbar): -17.42 -14.99 -7.56 -0.07 -0.31 0.01 (Free)E + p*V (eV/cell) -118045.8093 Target enthalpy (eV/cell) -118089.8850 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 1.941 0.470 0.035 0.201 0.236 0.151 0.098 0.067 0.135 0.148 0.091 0.067 0.118 0.125 134 1.941 0.472 0.035 0.202 0.235 0.151 0.097 0.067 0.135 0.148 0.090 0.067 0.118 0.125 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.771 1.813 -0.020 1.737 1.777 1.713 -0.097 -0.091 -0.088 0.005 0.006 0.003 0.005 0.009 2 6.795 1.859 -0.037 1.681 1.887 1.670 -0.087 -0.140 -0.070 0.007 0.007 0.005 0.007 0.006 3 6.782 1.847 -0.031 1.604 1.917 1.710 -0.063 -0.145 -0.087 0.006 0.006 0.004 0.006 0.007 4 6.763 1.817 -0.021 1.775 1.753 1.670 -0.094 -0.086 -0.078 0.009 0.006 0.003 0.004 0.005 5 6.786 1.846 -0.031 1.603 1.916 1.717 -0.062 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.768 1.818 -0.022 1.777 1.753 1.677 -0.095 -0.086 -0.080 0.008 0.006 0.003 0.004 0.005 7 6.778 1.879 -0.049 1.678 1.851 1.708 -0.095 -0.122 -0.103 0.006 0.006 0.004 0.006 0.008 8 6.797 1.863 -0.040 1.683 1.904 1.665 -0.091 -0.144 -0.073 0.008 0.006 0.004 0.006 0.005 9 6.772 1.812 -0.019 1.735 1.779 1.716 -0.097 -0.092 -0.088 0.004 0.006 0.003 0.005 0.009 10 6.792 1.860 -0.037 1.682 1.883 1.668 -0.087 -0.139 -0.069 0.007 0.007 0.005 0.007 0.006 11 6.795 1.850 -0.034 1.641 1.915 1.698 -0.073 -0.145 -0.085 0.006 0.006 0.004 0.006 0.007 12 6.758 1.741 0.016 1.765 1.738 1.691 -0.065 -0.069 -0.078 0.005 0.004 0.003 0.002 0.004 25 6.799 1.886 -0.054 1.738 1.753 1.763 -0.109 -0.111 -0.102 0.008 0.007 0.008 0.006 0.006 26 6.810 1.860 -0.044 1.737 1.758 1.773 -0.096 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.797 1.886 -0.054 1.736 1.749 1.766 -0.108 -0.110 -0.103 0.008 0.007 0.008 0.006 0.006 28 6.810 1.860 -0.044 1.735 1.759 1.774 -0.095 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.809 1.861 -0.044 1.778 1.741 1.743 -0.106 -0.104 -0.094 0.006 0.008 0.006 0.007 0.006 30 6.801 1.862 -0.044 1.740 1.743 1.775 -0.100 -0.102 -0.104 0.006 0.007 0.005 0.008 0.006 31 6.792 1.860 -0.040 1.730 1.770 1.740 -0.095 -0.108 -0.095 0.006 0.007 0.006 0.007 0.006 32 6.793 1.872 -0.047 1.758 1.798 1.699 -0.105 -0.113 -0.100 0.007 0.005 0.005 0.005 0.007 33 6.791 1.860 -0.040 1.734 1.767 1.735 -0.096 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.792 1.873 -0.047 1.756 1.800 1.698 -0.104 -0.113 -0.100 0.007 0.005 0.005 0.005 0.007 35 6.784 1.862 -0.040 1.712 1.772 1.738 -0.091 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.806 1.896 -0.060 1.787 1.784 1.706 -0.115 -0.115 -0.112 0.008 0.006 0.008 0.005 0.009 49 6.827 1.856 -0.045 1.780 1.734 1.779 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.815 1.855 -0.041 1.762 1.760 1.758 -0.104 -0.106 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.832 1.856 -0.045 1.782 1.748 1.773 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.823 1.855 -0.042 1.769 1.756 1.765 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.833 1.856 -0.045 1.782 1.748 1.773 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.824 1.855 -0.042 1.769 1.757 1.765 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.798 1.856 -0.039 1.741 1.754 1.757 -0.097 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 56 6.831 1.857 -0.045 1.776 1.752 1.773 -0.108 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.798 1.856 -0.039 1.742 1.753 1.757 -0.097 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 58 6.831 1.857 -0.045 1.777 1.751 1.773 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.752 1.759 1.764 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.818 1.855 -0.042 1.766 1.754 1.763 -0.104 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 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 1.787 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.229 0.434 0.223 1.976 1.979 1.973 1.991 1.963 0.010 0.006 0.006 0.002 0.006 0.246 0.213 0.202 14 11.185 0.351 0.245 1.974 1.981 1.975 1.975 1.969 0.006 0.004 0.008 0.008 0.006 0.197 0.238 0.250 15 11.227 0.429 0.223 1.976 1.979 1.973 1.991 1.963 0.010 0.006 0.006 0.002 0.006 0.246 0.216 0.201 16 11.183 0.348 0.247 1.974 1.981 1.975 1.974 1.968 0.005 0.004 0.008 0.008 0.006 0.197 0.237 0.250 17 11.161 0.369 0.220 1.978 1.976 1.975 1.983 1.969 0.008 0.007 0.008 0.005 0.006 0.228 0.230 0.199 18 11.211 0.361 0.277 1.974 1.980 1.974 1.972 1.960 0.005 0.003 0.009 0.009 0.004 0.181 0.242 0.259 19 11.190 0.350 0.229 1.973 1.981 1.975 1.980 1.971 0.006 0.004 0.007 0.005 0.007 0.232 0.234 0.235 20 11.154 0.175 0.347 1.980 1.979 1.983 1.977 1.978 0.006 0.005 0.003 0.007 0.007 0.240 0.225 0.243 21 11.194 0.356 0.228 1.973 1.981 1.974 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.232 0.234 0.236 22 11.154 0.174 0.348 1.980 1.979 1.983 1.977 1.978 0.006 0.005 0.003 0.007 0.007 0.239 0.226 0.243 23 11.196 0.378 0.216 1.973 1.982 1.974 1.983 1.971 0.007 0.005 0.007 0.004 0.007 0.231 0.228 0.231 24 11.147 0.435 0.209 1.974 1.986 1.968 1.981 1.969 0.010 0.003 0.003 0.005 0.011 0.216 0.151 0.223 37 11.230 0.379 0.234 1.980 1.980 1.971 1.977 1.978 0.003 0.005 0.007 0.006 0.005 0.228 0.238 0.239 38 11.200 0.390 0.207 1.976 1.978 1.976 1.981 1.976 0.006 0.005 0.007 0.004 0.006 0.236 0.226 0.225 39 11.205 0.350 0.242 1.978 1.980 1.972 1.978 1.978 0.004 0.005 0.006 0.005 0.005 0.232 0.234 0.236 40 11.200 0.379 0.214 1.977 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.228 0.228 41 11.207 0.350 0.243 1.978 1.980 1.972 1.977 1.978 0.004 0.005 0.006 0.005 0.005 0.232 0.234 0.237 42 11.198 0.378 0.214 1.977 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.228 0.228 43 11.232 0.432 0.191 1.974 1.979 1.977 1.981 1.978 0.006 0.005 0.008 0.005 0.006 0.218 0.227 0.244 44 11.212 0.348 0.248 1.979 1.976 1.972 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.243 0.239 0.224 45 11.218 0.405 0.203 1.977 1.980 1.977 1.978 1.976 0.005 0.004 0.007 0.006 0.006 0.227 0.226 0.241 46 11.220 0.419 0.190 1.977 1.981 1.976 1.982 1.976 0.006 0.005 0.008 0.005 0.007 0.229 0.238 0.222 47 11.231 0.433 0.191 1.975 1.980 1.977 1.980 1.978 0.006 0.005 0.008 0.005 0.006 0.218 0.226 0.244 48 11.214 0.350 0.248 1.979 1.976 1.972 1.981 1.976 0.006 0.005 0.007 0.005 0.004 0.243 0.239 0.223 61 11.177 0.342 0.229 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.166 0.320 0.243 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.232 0.232 63 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.162 0.324 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.228 0.231 65 11.174 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.233 66 11.162 0.325 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.228 0.231 67 11.174 0.336 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.233 0.225 68 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 0.229 0.229 0.230 69 11.178 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 70 11.176 0.340 0.232 1.976 1.980 1.974 1.980 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 71 11.178 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.175 0.340 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.321 0.244 1.975 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 0.372 0.213 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.227 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 424 MB siesta: ============================== Begin CG move = 60 ============================== outcoor: Atomic coordinates (fractional): 0.49275292 0.43679611 0.37900755 2 1 O 0.48325914 0.91928567 0.37940426 2 2 O 0.98431229 0.15539680 0.38271822 2 3 O 1.00503140 0.66056557 0.38431323 2 4 O 0.65610043 0.15713947 0.38302370 2 5 O 0.62953955 0.65886618 0.38407944 2 6 O 0.82133589 0.44259223 0.37762339 2 7 O 0.81933074 0.89328658 0.37927918 2 8 O 0.14321070 0.43623673 0.37888238 2 9 O 0.15419336 0.91882427 0.37973954 2 10 O 0.32190418 0.17781648 0.37985956 2 11 O 0.31572601 0.63847964 0.39901430 2 12 O 0.66255228 0.31943894 0.37692706 3 13 Zn 0.64270386 0.84402285 0.36594704 3 14 Zn 0.97630505 0.31936217 0.37628905 3 15 Zn 0.99379787 0.84583843 0.36598002 3 16 Zn 0.31901006 0.33694541 0.36758813 3 17 Zn 0.31865437 0.86084592 0.36558980 3 18 Zn 0.48563643 0.08953696 0.36960537 3 19 Zn 0.64503602 0.51967165 0.34831223 3 20 Zn 0.15778355 0.08949567 0.36989663 3 21 Zn -0.01166614 0.51985651 0.34815613 3 22 Zn 0.81997405 0.06859382 0.37219355 3 23 Zn 0.81802494 0.61380938 0.39257274 3 24 Zn 0.65119200 0.35273137 0.32759365 2 25 O 0.65292831 0.83911841 0.32343018 2 26 O 0.98488808 0.35097550 0.32796239 2 27 O 0.98414270 0.83942934 0.32341618 2 28 O 0.31740698 0.33781206 0.32487429 2 29 O 0.31672006 0.83722721 0.32404674 2 30 O 0.48743724 0.08905819 0.32406750 2 31 O 0.49572807 0.58678047 0.32261218 2 32 O 0.15051382 0.09069970 0.32435641 2 33 O 0.14043922 0.58542972 0.32249582 2 34 O 0.81673590 0.09519187 0.32539272 2 35 O 0.81730403 0.58482209 0.32587148 2 36 O 0.81841072 0.41435517 0.30784573 3 37 Zn 0.81752447 0.93158410 0.31028743 3 38 Zn 0.15953440 0.41493472 0.30795614 3 39 Zn 0.15061175 0.92526645 0.30937826 3 40 Zn 0.47714705 0.41529531 0.30801037 3 41 Zn 0.48541585 0.92421299 0.30939387 3 42 Zn 0.65088168 0.17998654 0.31162747 3 43 Zn 0.65687160 0.68164306 0.30692076 3 44 Zn 0.31823782 0.16486854 0.30948572 3 45 Zn 0.31843704 0.66983703 0.30920564 3 46 Zn 0.98454516 0.17874094 0.31148472 3 47 Zn 0.98055411 0.68229064 0.30695731 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 0.15872730 0.58336679 0.38990730 1 133 Al 0.47830994 0.58428398 0.38977867 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 -3.9729 D Electric field for dipole correction = -0.000000 0.000000 0.001098 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8611 -118089.7387 -118089.7387 0.0381 -4.0459 Dipole moment in unit cell = 0.0000 -0.0000 -5.4403 D Electric field for dipole correction = -0.000000 0.000000 0.001504 Ry/Bohr/e siesta: 2 -118089.9101 -118089.7896 -118089.7896 0.0251 -4.0214 Dipole moment in unit cell = 0.0000 -0.0000 -4.8725 D Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e siesta: 3 -118089.8484 -118089.7859 -118089.7860 0.0177 -4.0322 Dipole moment in unit cell = 0.0000 -0.0000 -4.5860 D Electric field for dipole correction = -0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 4 -118089.8391 -118089.8031 -118089.8031 0.0103 -4.0664 Dipole moment in unit cell = 0.0000 -0.0000 -4.3312 D Electric field for dipole correction = -0.000000 0.000000 0.001197 Ry/Bohr/e siesta: 5 -118089.8390 -118089.8138 -118089.8138 0.0058 -4.0918 Dipole moment in unit cell = 0.0000 -0.0000 -4.3788 D Electric field for dipole correction = -0.000000 0.000000 0.001210 Ry/Bohr/e siesta: 6 -118089.8349 -118089.8228 -118089.8228 0.0022 -4.0586 Dipole moment in unit cell = 0.0000 -0.0000 -4.4135 D Electric field for dipole correction = -0.000000 0.000000 0.001220 Ry/Bohr/e siesta: 7 -118089.8344 -118089.8242 -118089.8242 0.0017 -4.0496 Dipole moment in unit cell = 0.0000 -0.0000 -4.3416 D Electric field for dipole correction = -0.000000 0.000000 0.001200 Ry/Bohr/e siesta: 8 -118089.8346 -118089.8281 -118089.8281 0.0008 -4.0578 Dipole moment in unit cell = 0.0000 -0.0000 -4.3410 D Electric field for dipole correction = -0.000000 0.000000 0.001200 Ry/Bohr/e siesta: 9 -118089.8347 -118089.8285 -118089.8285 0.0007 -4.0576 Dipole moment in unit cell = 0.0000 -0.0000 -4.3634 D Electric field for dipole correction = -0.000000 0.000000 0.001206 Ry/Bohr/e siesta: 10 -118089.8344 -118089.8315 -118089.8315 0.0002 -4.0573 Dipole moment in unit cell = 0.0000 -0.0000 -4.3639 D Electric field for dipole correction = -0.000000 0.000000 0.001206 Ry/Bohr/e siesta: E_KS(eV) = -118089.8318 siesta: Atomic forces (eV/Ang): 1 0.335423 -0.032437 0.087805 2 0.331952 0.056726 0.278283 3 -0.074345 0.499674 0.013228 4 0.064052 -0.015598 0.011993 5 0.178156 0.192325 0.022225 6 0.578297 0.349095 0.007404 7 -0.295760 0.283630 0.280215 8 -0.375030 0.197806 0.117914 9 -0.159330 0.007877 0.071950 10 -0.251571 0.110510 0.261054 11 -0.065938 0.031337 0.114295 12 0.943778 0.194596 -0.126471 13 -0.066167 0.315278 -0.250882 14 0.254830 0.015739 -0.108303 15 -0.036073 -0.184648 -0.183887 16 0.043271 -0.145035 -0.169016 17 -0.166008 0.466509 -0.210297 18 -0.160364 -0.285633 -0.189687 19 -0.323068 -0.335228 -0.057020 20 0.147186 0.103808 0.030793 21 0.165062 -0.330064 -0.099914 22 -0.151360 0.214803 0.090812 23 -0.173594 -0.176814 -0.243425 24 -0.004162 -0.091184 -0.230639 25 -0.137012 -0.129597 -0.000737 26 -0.035671 0.001199 0.029519 27 0.102121 -0.064556 -0.167645 28 -0.113575 0.092489 0.019195 29 0.173193 -0.324099 0.023553 30 0.140739 -0.408996 -0.359896 31 0.000260 0.210448 0.069649 32 -0.052703 0.029975 0.047461 33 -0.189407 0.035992 -0.003315 34 -0.006161 0.112491 0.069069 35 0.134625 0.218082 0.045372 36 0.016302 -0.036099 -0.116149 37 -0.013072 -0.341724 0.002807 38 0.092349 -0.203051 -0.093007 39 -0.176017 0.002305 0.264043 40 0.086292 -0.066408 0.101352 41 -0.043351 0.009380 0.244890 42 -0.183437 -0.242317 0.099948 43 0.039069 -0.252653 -0.260493 44 -0.154713 -0.059113 -0.017007 45 0.038026 0.154908 -0.012741 46 -0.126390 0.241275 0.341380 47 -0.025125 -0.152792 -0.097394 48 0.304881 -0.171691 0.068434 49 0.008608 0.099079 0.230917 50 0.001224 -0.054567 0.564155 51 -0.030097 0.017207 0.026513 52 0.014521 -0.041887 0.310481 53 0.020021 0.027266 0.057280 54 -0.013556 -0.071295 0.317377 55 0.010495 0.383610 1.021070 56 0.168958 -0.078299 0.181314 57 -0.011307 0.359265 0.985234 58 -0.175323 -0.095349 0.073935 59 0.002045 0.168903 0.675717 60 0.007016 -0.136821 0.817512 61 -0.028966 0.074542 0.134948 62 -0.006117 0.108877 -0.272154 63 0.070592 0.089370 0.085918 64 -0.081457 0.096156 -0.084130 65 -0.032327 0.076977 0.078366 66 0.098273 0.089314 -0.067236 67 -0.002845 -0.310532 -0.342029 68 -0.001636 0.103150 -0.103509 69 0.095687 -0.366353 -0.342633 70 -0.030904 0.272967 -0.184738 71 -0.085871 -0.382564 -0.344444 72 0.034117 0.276243 -0.193645 73 0.003772 0.010256 -0.058063 74 -0.000278 -0.020907 0.145750 75 0.000141 0.006846 -0.039340 76 0.026107 -0.008095 0.112538 77 0.000834 0.009160 -0.040326 78 -0.020313 -0.010092 0.103249 79 0.000471 0.062305 0.097378 80 -0.000115 -0.043980 0.048141 81 -0.011207 0.081601 0.108081 82 0.002511 -0.057112 0.059837 83 0.013938 0.085378 0.110166 84 -0.000905 -0.059770 0.066601 85 -0.003716 -0.023763 0.093284 86 0.012770 0.090321 0.012212 87 -0.000797 -0.011539 0.092812 88 -0.003637 0.087079 0.042926 89 0.002437 -0.024729 0.105093 90 -0.012183 0.089841 0.018041 91 0.005448 -0.036390 -0.164791 92 0.003544 0.007984 -0.119404 93 -0.000703 -0.048216 -0.187235 94 0.000910 0.014094 -0.114225 95 -0.005698 -0.039594 -0.173065 96 -0.004961 0.014251 -0.116149 97 -0.000019 0.035993 0.156622 98 0.001016 0.008001 0.182324 99 0.000328 0.038612 0.158069 100 -0.002467 0.008993 0.185906 101 0.000276 0.037337 0.157393 102 0.003108 0.008377 0.186355 103 0.002352 -0.010807 0.043709 104 0.002184 -0.028980 0.016155 105 -0.000458 -0.011979 0.039243 106 -0.000025 -0.027716 0.013105 107 -0.001454 -0.011007 0.040834 108 -0.000954 -0.026770 0.017108 109 -0.000304 -0.170703 -0.163824 110 -0.001132 -0.164659 -0.184127 111 0.000436 -0.169621 -0.164389 112 0.001165 -0.163884 -0.183653 113 -0.001209 -0.168847 -0.164100 114 -0.000950 -0.164100 -0.186731 115 0.000441 0.052672 -0.209269 116 -0.000760 0.084413 -0.204435 117 -0.001383 0.052260 -0.207785 118 -0.001259 0.082705 -0.205338 119 0.000638 0.050526 -0.209030 120 0.000147 0.083081 -0.202681 121 -0.000045 0.071792 -0.343756 122 0.000161 0.061016 -0.337131 123 0.000074 0.072992 -0.337911 124 0.000288 0.061728 -0.333755 125 -0.000159 0.071230 -0.351623 126 -0.000229 0.059712 -0.348429 127 -0.000053 -0.029147 -0.205131 128 0.000090 -0.031074 -0.206978 129 0.000044 -0.029925 -0.210022 130 -0.000042 -0.031479 -0.209234 131 0.000025 -0.028010 -0.196831 132 -0.000114 -0.029441 -0.195367 133 -0.119095 -0.201663 -0.326575 134 -1.397972 -0.201177 0.073945 ---------------------------------------- Tot -0.867325 0.219161 -0.970884 ---------------------------------------- Max 1.397972 Res 0.196482 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.397972 constrained Stress-tensor-Voigt (kbar): -17.58 -14.88 -7.58 -0.23 -0.46 -0.05 (Free)E + p*V (eV/cell) -118045.6699 Target enthalpy (eV/cell) -118089.8318 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 1.946 0.464 0.036 0.201 0.240 0.149 0.098 0.066 0.134 0.151 0.092 0.066 0.120 0.127 134 1.949 0.470 0.035 0.201 0.239 0.147 0.097 0.067 0.139 0.149 0.091 0.066 0.120 0.128 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.771 1.813 -0.019 1.734 1.781 1.712 -0.097 -0.091 -0.088 0.005 0.006 0.003 0.005 0.009 2 6.798 1.857 -0.036 1.681 1.893 1.670 -0.087 -0.141 -0.070 0.007 0.007 0.005 0.007 0.006 3 6.784 1.847 -0.031 1.606 1.919 1.710 -0.064 -0.145 -0.086 0.006 0.006 0.004 0.006 0.007 4 6.760 1.817 -0.020 1.775 1.747 1.671 -0.093 -0.085 -0.077 0.008 0.006 0.003 0.004 0.005 5 6.786 1.847 -0.032 1.602 1.915 1.718 -0.062 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.779 1.821 -0.025 1.782 1.747 1.692 -0.095 -0.085 -0.085 0.008 0.006 0.004 0.004 0.005 7 6.775 1.884 -0.050 1.687 1.835 1.710 -0.098 -0.118 -0.104 0.006 0.006 0.004 0.006 0.009 8 6.797 1.862 -0.040 1.682 1.909 1.664 -0.092 -0.144 -0.072 0.008 0.006 0.004 0.006 0.005 9 6.772 1.811 -0.019 1.732 1.784 1.714 -0.096 -0.092 -0.088 0.004 0.006 0.003 0.005 0.009 10 6.795 1.858 -0.037 1.682 1.888 1.668 -0.087 -0.140 -0.069 0.007 0.007 0.005 0.007 0.006 11 6.796 1.850 -0.034 1.643 1.916 1.697 -0.072 -0.145 -0.086 0.006 0.006 0.004 0.006 0.007 12 6.756 1.741 0.017 1.764 1.738 1.689 -0.066 -0.067 -0.077 0.005 0.004 0.003 0.002 0.004 25 6.799 1.886 -0.054 1.737 1.752 1.765 -0.108 -0.111 -0.103 0.008 0.007 0.008 0.006 0.006 26 6.812 1.860 -0.044 1.736 1.759 1.776 -0.096 -0.107 -0.106 0.006 0.007 0.006 0.008 0.007 27 6.796 1.886 -0.054 1.735 1.748 1.768 -0.108 -0.110 -0.103 0.008 0.007 0.008 0.006 0.006 28 6.811 1.860 -0.044 1.732 1.760 1.777 -0.095 -0.107 -0.106 0.006 0.007 0.005 0.008 0.007 29 6.809 1.861 -0.044 1.778 1.742 1.742 -0.106 -0.104 -0.094 0.006 0.008 0.006 0.007 0.006 30 6.797 1.862 -0.043 1.737 1.740 1.775 -0.100 -0.101 -0.104 0.006 0.007 0.005 0.008 0.006 31 6.794 1.860 -0.041 1.730 1.771 1.741 -0.095 -0.109 -0.096 0.006 0.007 0.006 0.007 0.006 32 6.790 1.874 -0.047 1.759 1.791 1.699 -0.104 -0.112 -0.100 0.007 0.005 0.005 0.005 0.007 33 6.792 1.860 -0.041 1.734 1.768 1.736 -0.096 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.788 1.874 -0.047 1.756 1.794 1.696 -0.103 -0.113 -0.100 0.007 0.005 0.005 0.005 0.007 35 6.781 1.862 -0.039 1.711 1.769 1.738 -0.090 -0.107 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.811 1.893 -0.060 1.789 1.790 1.708 -0.116 -0.115 -0.113 0.008 0.006 0.007 0.005 0.009 49 6.830 1.856 -0.045 1.782 1.736 1.780 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.817 1.855 -0.041 1.763 1.759 1.759 -0.104 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.832 1.856 -0.045 1.782 1.748 1.773 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.824 1.855 -0.043 1.769 1.757 1.766 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.007 53 6.832 1.856 -0.045 1.782 1.747 1.773 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.824 1.855 -0.043 1.769 1.757 1.766 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.797 1.856 -0.039 1.740 1.755 1.755 -0.096 -0.107 -0.098 0.006 0.007 0.006 0.007 0.007 56 6.831 1.857 -0.045 1.776 1.754 1.772 -0.107 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.798 1.856 -0.039 1.742 1.752 1.758 -0.097 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 58 6.832 1.857 -0.045 1.776 1.753 1.773 -0.108 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.855 -0.041 1.752 1.759 1.764 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.816 1.856 -0.042 1.766 1.753 1.762 -0.103 -0.107 -0.102 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.762 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 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 1.787 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.231 0.439 0.222 1.976 1.979 1.973 1.991 1.963 0.010 0.006 0.006 0.002 0.006 0.245 0.212 0.202 14 11.187 0.354 0.244 1.973 1.981 1.975 1.975 1.969 0.006 0.004 0.008 0.008 0.006 0.196 0.238 0.250 15 11.227 0.432 0.221 1.975 1.979 1.973 1.991 1.964 0.010 0.006 0.006 0.002 0.006 0.245 0.214 0.202 16 11.183 0.348 0.248 1.973 1.981 1.975 1.974 1.967 0.006 0.004 0.008 0.008 0.006 0.197 0.238 0.249 17 11.162 0.368 0.221 1.977 1.976 1.975 1.983 1.968 0.008 0.007 0.008 0.004 0.007 0.228 0.230 0.199 18 11.203 0.356 0.278 1.973 1.980 1.974 1.972 1.959 0.005 0.003 0.009 0.009 0.004 0.181 0.242 0.257 19 11.188 0.349 0.229 1.974 1.981 1.975 1.979 1.971 0.006 0.004 0.007 0.005 0.007 0.232 0.234 0.234 20 11.149 0.179 0.343 1.980 1.979 1.983 1.977 1.978 0.007 0.005 0.003 0.007 0.007 0.238 0.223 0.241 21 11.192 0.355 0.228 1.973 1.982 1.974 1.980 1.971 0.006 0.004 0.007 0.005 0.007 0.232 0.233 0.235 22 11.150 0.180 0.342 1.980 1.979 1.983 1.977 1.978 0.007 0.005 0.003 0.007 0.007 0.238 0.224 0.241 23 11.195 0.379 0.215 1.973 1.983 1.974 1.983 1.971 0.007 0.005 0.007 0.004 0.007 0.230 0.228 0.230 24 11.143 0.452 0.199 1.975 1.986 1.971 1.981 1.969 0.010 0.003 0.003 0.006 0.011 0.212 0.141 0.223 37 11.223 0.368 0.240 1.981 1.980 1.970 1.977 1.978 0.003 0.005 0.007 0.006 0.004 0.229 0.238 0.239 38 11.200 0.390 0.207 1.976 1.978 1.976 1.981 1.976 0.006 0.005 0.007 0.004 0.006 0.236 0.226 0.225 39 11.205 0.351 0.242 1.978 1.980 1.972 1.977 1.978 0.004 0.005 0.007 0.005 0.005 0.233 0.233 0.236 40 11.197 0.375 0.215 1.977 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.228 0.228 41 11.208 0.353 0.241 1.978 1.980 1.972 1.977 1.978 0.004 0.005 0.006 0.005 0.005 0.233 0.234 0.237 42 11.197 0.376 0.215 1.977 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.228 0.228 43 11.235 0.434 0.191 1.974 1.980 1.977 1.981 1.978 0.006 0.005 0.008 0.005 0.006 0.219 0.227 0.245 44 11.209 0.345 0.249 1.979 1.976 1.972 1.981 1.976 0.006 0.005 0.007 0.005 0.004 0.243 0.239 0.223 45 11.218 0.404 0.203 1.977 1.980 1.977 1.978 1.977 0.005 0.004 0.007 0.006 0.006 0.227 0.226 0.241 46 11.226 0.428 0.187 1.977 1.981 1.976 1.982 1.976 0.006 0.005 0.008 0.005 0.007 0.230 0.238 0.221 47 11.237 0.439 0.188 1.975 1.980 1.977 1.980 1.978 0.006 0.005 0.008 0.005 0.006 0.219 0.227 0.244 48 11.209 0.346 0.249 1.979 1.976 1.972 1.981 1.976 0.006 0.005 0.007 0.005 0.004 0.243 0.239 0.222 61 11.177 0.342 0.229 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.233 62 11.164 0.319 0.243 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.231 0.232 63 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.233 64 11.163 0.325 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.232 65 11.174 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.233 66 11.163 0.326 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.228 0.231 67 11.173 0.336 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.233 0.225 68 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 69 11.177 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 70 11.175 0.339 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.231 71 11.178 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 72 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.321 0.244 1.975 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 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 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 426 MB siesta: ============================== Begin CG move = 61 ============================== outcoor: Atomic coordinates (fractional): 0.49205492 0.43775717 0.37929190 2 1 O 0.48307014 0.91932246 0.37968996 2 2 O 0.98440063 0.15612571 0.38248877 2 3 O 1.00590704 0.66104832 0.38410990 2 4 O 0.65517014 0.15805832 0.38263933 2 5 O 0.62917925 0.65997220 0.38386574 2 6 O 0.82069517 0.44206729 0.37819274 2 7 O 0.81880889 0.89528839 0.37967616 2 8 O 0.14343015 0.43707003 0.37916452 2 9 O 0.15421371 0.91879304 0.38000496 2 10 O 0.32111749 0.17842644 0.37985538 2 11 O 0.31671594 0.63727751 0.40032602 2 12 O 0.66224012 0.32061435 0.37670796 3 13 Zn 0.64333532 0.84492850 0.36622833 3 14 Zn 0.97626392 0.31922021 0.37595037 3 15 Zn 0.99320102 0.84633282 0.36625742 3 16 Zn 0.31839769 0.33802867 0.36736785 3 17 Zn 0.31856579 0.86124081 0.36542362 3 18 Zn 0.48404477 0.08901909 0.36968885 3 19 Zn 0.64193210 0.51993377 0.34817565 3 20 Zn 0.15868806 0.08876657 0.36987478 3 21 Zn -0.00785692 0.52030219 0.34807724 3 22 Zn 0.81907329 0.06887681 0.37187420 3 23 Zn 0.81810272 0.61250549 0.39069858 3 24 Zn 0.65051398 0.35266664 0.32757964 2 25 O 0.65301734 0.83937059 0.32367498 2 26 O 0.98552908 0.35090982 0.32785834 2 27 O 0.98372208 0.83957299 0.32371015 2 28 O 0.31785447 0.33677652 0.32489514 2 29 O 0.31698003 0.83629046 0.32386647 2 30 O 0.48751469 0.08917066 0.32411433 2 31 O 0.49606342 0.58703767 0.32206130 2 32 O 0.14975994 0.09078298 0.32436811 2 33 O 0.14052625 0.58591273 0.32202222 2 34 O 0.81700187 0.09550301 0.32516206 2 35 O 0.81745905 0.58562149 0.32668691 2 36 O 0.81826968 0.41568277 0.30811263 3 37 Zn 0.81776904 0.93095113 0.31054365 3 38 Zn 0.15902165 0.41455101 0.30795614 3 39 Zn 0.15061002 0.92406195 0.30947717 3 40 Zn 0.47728354 0.41441927 0.30799653 3 41 Zn 0.48506971 0.92348240 0.30949830 3 42 Zn 0.65097691 0.17953455 0.31139893 3 43 Zn 0.65748459 0.68181623 0.30683672 3 44 Zn 0.31824977 0.16430943 0.30942946 3 45 Zn 0.31831820 0.67000392 0.30911081 3 46 Zn 0.98441247 0.17826480 0.31145699 3 47 Zn 0.97947459 0.68205018 0.30693467 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 0.15846771 0.58349635 0.39065999 1 133 Al 0.47692303 0.58439614 0.39069819 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 -4.2651 D Electric field for dipole correction = -0.000000 0.000000 0.001179 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.9139 -118089.9067 -118089.9067 0.0345 -4.1324 Dipole moment in unit cell = 0.0000 -0.0000 -6.1244 D Electric field for dipole correction = -0.000000 0.000000 0.001693 Ry/Bohr/e siesta: 2 -118089.9972 -118089.8281 -118089.8281 0.0236 -3.8485 Dipole moment in unit cell = 0.0000 -0.0000 -5.1105 D Electric field for dipole correction = -0.000000 0.000000 0.001413 Ry/Bohr/e siesta: 3 -118089.8928 -118089.8880 -118089.8880 0.0161 -3.9925 Dipole moment in unit cell = 0.0000 -0.0000 -4.9078 D Electric field for dipole correction = -0.000000 0.000000 0.001357 Ry/Bohr/e siesta: 4 -118089.8901 -118089.8855 -118089.8855 0.0119 -4.0099 Dipole moment in unit cell = 0.0000 -0.0000 -4.3682 D Electric field for dipole correction = -0.000000 0.000000 0.001207 Ry/Bohr/e siesta: 5 -118089.8912 -118089.8797 -118089.8797 0.0059 -4.0647 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: 6 -118089.8874 -118089.8796 -118089.8796 0.0019 -4.0533 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: 7 -118089.8870 -118089.8795 -118089.8795 0.0019 -4.0509 Dipole moment in unit cell = 0.0000 -0.0000 -4.5844 D Electric field for dipole correction = -0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 8 -118089.8867 -118089.8818 -118089.8818 0.0007 -4.0573 Dipole moment in unit cell = 0.0000 -0.0000 -4.5877 D Electric field for dipole correction = -0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 9 -118089.8868 -118089.8819 -118089.8819 0.0007 -4.0568 Dipole moment in unit cell = 0.0000 -0.0000 -4.5888 D Electric field for dipole correction = -0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 10 -118089.8868 -118089.8844 -118089.8844 0.0003 -4.0560 Dipole moment in unit cell = 0.0000 -0.0000 -4.5857 D Electric field for dipole correction = -0.000000 0.000000 0.001267 Ry/Bohr/e siesta: E_KS(eV) = -118089.8849 siesta: Atomic forces (eV/Ang): 1 0.298101 -0.017603 0.043281 2 0.221291 -0.014603 0.232134 3 -0.084520 0.281242 -0.029099 4 0.156707 -0.001926 0.007235 5 0.155667 0.179638 0.005886 6 0.108925 0.133644 0.038457 7 -0.186351 0.045107 0.020386 8 -0.219328 0.067728 0.085893 9 -0.175739 0.025363 0.022367 10 -0.166194 0.013917 0.190649 11 -0.032041 0.136441 0.081090 12 0.310092 0.198583 -0.087859 13 -0.051587 0.064885 -0.231714 14 0.141721 -0.007320 -0.103051 15 -0.096946 -0.033993 -0.018954 16 0.042910 -0.154720 -0.114433 17 -0.073685 0.193655 -0.022805 18 -0.127029 -0.185719 -0.085231 19 -0.100659 -0.181605 -0.057890 20 0.032815 0.189877 0.112124 21 0.019171 -0.161385 -0.058452 22 0.100850 0.196273 0.119821 23 -0.058964 0.005881 -0.067353 24 -0.064390 0.038864 -0.030195 25 -0.025581 -0.106737 0.002843 26 -0.048441 -0.077643 -0.020378 27 0.015428 -0.002620 -0.105605 28 -0.057466 -0.038384 -0.034772 29 0.048676 -0.174835 -0.059775 30 0.098591 -0.296365 -0.214246 31 -0.018538 0.112427 0.023534 32 -0.095529 -0.028779 0.051133 33 -0.058376 -0.093424 -0.042535 34 0.003917 0.057770 0.098412 35 0.070595 0.161859 0.066320 36 0.028380 -0.051998 -0.212511 37 -0.008450 -0.310138 -0.027702 38 0.024732 -0.059284 -0.094637 39 -0.002409 -0.057404 0.210762 40 0.029434 -0.013265 0.041869 41 -0.073026 0.015372 0.181456 42 -0.056921 -0.149323 0.023381 43 0.001790 -0.194608 -0.157567 44 -0.097007 0.005590 0.060571 45 -0.001071 0.099963 0.026252 46 -0.069089 0.121612 0.307592 47 0.013637 -0.106222 -0.133149 48 0.229900 -0.041231 0.099822 49 0.008082 0.120399 0.378461 50 0.003404 -0.068967 0.613652 51 -0.025136 0.010960 0.020761 52 0.012032 -0.053228 0.354477 53 0.018749 0.013305 0.034295 54 -0.012770 -0.075727 0.353634 55 0.004396 0.385779 1.006069 56 0.197045 -0.072894 0.164729 57 -0.009161 0.361518 0.964990 58 -0.197832 -0.089346 0.092268 59 0.003858 0.165893 0.665545 60 0.003139 -0.127699 0.769898 61 -0.016912 0.062067 0.143845 62 -0.008703 0.095504 -0.300504 63 0.065973 0.081061 0.084980 64 -0.094003 0.086071 -0.067111 65 -0.039739 0.077853 0.084446 66 0.112927 0.082187 -0.058471 67 -0.001829 -0.304288 -0.341354 68 0.000654 0.100707 -0.108731 69 0.094396 -0.371187 -0.332761 70 -0.040091 0.291556 -0.191392 71 -0.086494 -0.371084 -0.340301 72 0.041110 0.295315 -0.195915 73 0.001830 0.011249 -0.059159 74 -0.000174 -0.019412 0.148516 75 0.001070 0.007550 -0.037369 76 0.028167 -0.006980 0.114486 77 0.001734 0.008016 -0.040769 78 -0.022565 -0.008899 0.105928 79 0.000235 0.062137 0.095392 80 -0.000274 -0.043510 0.046065 81 -0.012408 0.082829 0.106443 82 0.003882 -0.059503 0.059753 83 0.015253 0.084359 0.110928 84 -0.002111 -0.061537 0.065695 85 -0.003649 -0.023789 0.094566 86 0.012949 0.091404 0.009552 87 -0.001602 -0.010994 0.092528 88 -0.003450 0.088763 0.043427 89 0.003165 -0.025173 0.103060 90 -0.012504 0.091107 0.015754 91 0.005393 -0.038010 -0.164490 92 0.004322 0.008213 -0.119372 93 0.000081 -0.049706 -0.187472 94 0.000669 0.014476 -0.112853 95 -0.006418 -0.040570 -0.172496 96 -0.005505 0.013531 -0.115948 97 0.000133 0.035926 0.156452 98 0.001005 0.007607 0.182751 99 0.000301 0.038643 0.157878 100 -0.002477 0.008737 0.186326 101 0.000136 0.037465 0.157438 102 0.003142 0.008095 0.186698 103 0.002246 -0.010523 0.043904 104 0.002197 -0.029094 0.016184 105 -0.000361 -0.011780 0.039474 106 0.000084 -0.027741 0.012996 107 -0.001454 -0.010688 0.040845 108 -0.001069 -0.026922 0.016801 109 -0.000411 -0.170656 -0.163951 110 -0.001134 -0.164628 -0.184411 111 0.000440 -0.169612 -0.164342 112 0.001163 -0.163929 -0.184001 113 -0.001104 -0.168730 -0.164020 114 -0.000950 -0.164078 -0.187063 115 0.000498 0.052418 -0.209257 116 -0.000658 0.084620 -0.204483 117 -0.001367 0.052036 -0.207937 118 -0.001293 0.082861 -0.205350 119 0.000567 0.050251 -0.208994 120 0.000084 0.083322 -0.202643 121 -0.000031 0.071953 -0.343545 122 0.000174 0.060993 -0.336844 123 0.000053 0.073105 -0.337668 124 0.000284 0.061724 -0.333509 125 -0.000148 0.071377 -0.351420 126 -0.000229 0.059668 -0.348158 127 -0.000051 -0.029163 -0.205425 128 0.000087 -0.031122 -0.207252 129 0.000041 -0.029947 -0.210310 130 -0.000041 -0.031519 -0.209514 131 0.000025 -0.028031 -0.197123 132 -0.000112 -0.029496 -0.195643 133 0.082862 -0.076706 -0.220353 134 -0.532751 -0.120048 -0.114221 ---------------------------------------- Tot -0.304941 0.102245 -0.558656 ---------------------------------------- Max 1.006069 Res 0.157817 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.532751 constrained Stress-tensor-Voigt (kbar): -17.43 -14.97 -7.57 -0.08 -0.33 0.00 (Free)E + p*V (eV/cell) -118045.8041 Target enthalpy (eV/cell) -118089.8849 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 1.942 0.469 0.035 0.201 0.236 0.150 0.098 0.067 0.135 0.148 0.091 0.067 0.118 0.125 134 1.942 0.472 0.035 0.202 0.235 0.150 0.097 0.067 0.136 0.148 0.090 0.067 0.118 0.125 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.771 1.813 -0.020 1.737 1.777 1.713 -0.097 -0.091 -0.088 0.005 0.006 0.003 0.005 0.009 2 6.796 1.858 -0.037 1.681 1.888 1.670 -0.087 -0.140 -0.070 0.007 0.007 0.005 0.007 0.006 3 6.782 1.847 -0.031 1.604 1.918 1.710 -0.063 -0.145 -0.087 0.006 0.006 0.004 0.006 0.007 4 6.763 1.817 -0.021 1.775 1.752 1.670 -0.094 -0.086 -0.078 0.008 0.006 0.003 0.004 0.005 5 6.786 1.846 -0.031 1.603 1.916 1.717 -0.062 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.770 1.818 -0.022 1.778 1.752 1.678 -0.095 -0.086 -0.081 0.008 0.006 0.003 0.004 0.005 7 6.778 1.880 -0.049 1.679 1.850 1.708 -0.095 -0.122 -0.103 0.006 0.006 0.004 0.006 0.008 8 6.797 1.863 -0.040 1.683 1.905 1.665 -0.091 -0.144 -0.073 0.008 0.006 0.004 0.006 0.005 9 6.772 1.812 -0.019 1.734 1.779 1.716 -0.097 -0.092 -0.088 0.004 0.006 0.003 0.005 0.009 10 6.793 1.860 -0.037 1.682 1.883 1.668 -0.087 -0.139 -0.069 0.007 0.007 0.005 0.007 0.006 11 6.795 1.850 -0.034 1.642 1.915 1.698 -0.073 -0.145 -0.085 0.006 0.006 0.004 0.006 0.007 12 6.758 1.741 0.016 1.765 1.738 1.691 -0.065 -0.068 -0.078 0.005 0.004 0.003 0.002 0.004 25 6.799 1.886 -0.054 1.738 1.752 1.763 -0.109 -0.111 -0.102 0.008 0.007 0.008 0.006 0.006 26 6.810 1.860 -0.044 1.737 1.758 1.773 -0.096 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.797 1.886 -0.054 1.736 1.749 1.766 -0.108 -0.110 -0.103 0.008 0.007 0.008 0.006 0.006 28 6.810 1.860 -0.044 1.734 1.759 1.774 -0.095 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.809 1.861 -0.044 1.778 1.741 1.743 -0.106 -0.104 -0.094 0.006 0.008 0.006 0.007 0.006 30 6.801 1.862 -0.044 1.739 1.743 1.775 -0.100 -0.102 -0.104 0.006 0.007 0.005 0.008 0.006 31 6.792 1.860 -0.040 1.730 1.770 1.740 -0.095 -0.108 -0.095 0.006 0.007 0.006 0.007 0.006 32 6.793 1.872 -0.047 1.759 1.798 1.699 -0.105 -0.113 -0.100 0.007 0.005 0.005 0.005 0.007 33 6.791 1.860 -0.040 1.734 1.767 1.735 -0.096 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.792 1.873 -0.047 1.756 1.799 1.697 -0.104 -0.113 -0.100 0.007 0.005 0.005 0.005 0.007 35 6.783 1.862 -0.040 1.712 1.772 1.738 -0.091 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 36 6.806 1.895 -0.060 1.787 1.785 1.706 -0.115 -0.115 -0.112 0.008 0.006 0.007 0.005 0.009 49 6.827 1.856 -0.045 1.780 1.734 1.779 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.816 1.855 -0.041 1.762 1.760 1.758 -0.104 -0.106 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.832 1.856 -0.045 1.782 1.748 1.773 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.823 1.855 -0.042 1.769 1.757 1.765 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.833 1.856 -0.045 1.782 1.748 1.773 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.824 1.855 -0.042 1.769 1.757 1.765 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.798 1.856 -0.039 1.741 1.754 1.757 -0.097 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 56 6.831 1.857 -0.045 1.776 1.752 1.772 -0.108 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.798 1.856 -0.039 1.742 1.753 1.757 -0.097 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 58 6.831 1.857 -0.045 1.777 1.751 1.773 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.752 1.759 1.764 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.817 1.855 -0.042 1.766 1.754 1.763 -0.104 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 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 1.787 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.229 0.435 0.223 1.976 1.979 1.973 1.991 1.963 0.010 0.006 0.006 0.002 0.006 0.246 0.213 0.202 14 11.185 0.351 0.245 1.973 1.981 1.975 1.975 1.969 0.006 0.004 0.008 0.008 0.006 0.197 0.238 0.250 15 11.227 0.430 0.223 1.976 1.979 1.973 1.991 1.963 0.010 0.006 0.006 0.002 0.006 0.246 0.216 0.201 16 11.183 0.348 0.247 1.974 1.981 1.975 1.974 1.968 0.006 0.004 0.008 0.008 0.006 0.197 0.237 0.250 17 11.161 0.369 0.220 1.978 1.976 1.975 1.983 1.969 0.008 0.007 0.008 0.004 0.006 0.228 0.230 0.199 18 11.210 0.361 0.277 1.974 1.980 1.974 1.972 1.960 0.005 0.003 0.009 0.009 0.004 0.181 0.242 0.258 19 11.190 0.350 0.229 1.974 1.981 1.975 1.980 1.971 0.006 0.004 0.007 0.005 0.007 0.232 0.234 0.235 20 11.153 0.176 0.346 1.980 1.979 1.983 1.977 1.978 0.006 0.005 0.003 0.007 0.007 0.239 0.225 0.242 21 11.194 0.355 0.228 1.973 1.982 1.974 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.232 0.234 0.236 22 11.154 0.174 0.347 1.980 1.979 1.983 1.977 1.978 0.006 0.005 0.003 0.007 0.007 0.239 0.226 0.243 23 11.196 0.378 0.216 1.973 1.982 1.974 1.983 1.971 0.007 0.005 0.007 0.004 0.007 0.231 0.228 0.230 24 11.146 0.437 0.208 1.974 1.986 1.969 1.981 1.969 0.010 0.003 0.003 0.005 0.011 0.216 0.150 0.223 37 11.229 0.378 0.234 1.980 1.980 1.971 1.977 1.978 0.003 0.005 0.007 0.006 0.004 0.228 0.238 0.239 38 11.200 0.390 0.207 1.976 1.978 1.976 1.981 1.976 0.006 0.005 0.007 0.004 0.006 0.236 0.226 0.225 39 11.205 0.350 0.242 1.978 1.980 1.972 1.978 1.978 0.004 0.005 0.006 0.005 0.005 0.232 0.234 0.236 40 11.199 0.379 0.214 1.977 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.228 0.228 41 11.207 0.350 0.243 1.978 1.980 1.972 1.977 1.978 0.004 0.005 0.006 0.005 0.005 0.232 0.234 0.237 42 11.198 0.378 0.214 1.977 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.228 0.228 43 11.232 0.432 0.191 1.974 1.980 1.977 1.981 1.978 0.006 0.005 0.008 0.005 0.006 0.218 0.227 0.244 44 11.212 0.348 0.248 1.979 1.976 1.972 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.243 0.239 0.224 45 11.218 0.405 0.203 1.977 1.980 1.977 1.978 1.976 0.005 0.004 0.007 0.006 0.006 0.227 0.226 0.241 46 11.220 0.420 0.190 1.977 1.981 1.976 1.982 1.976 0.006 0.005 0.008 0.005 0.007 0.229 0.238 0.222 47 11.232 0.433 0.190 1.975 1.980 1.977 1.980 1.978 0.006 0.005 0.008 0.005 0.006 0.218 0.226 0.244 48 11.213 0.349 0.248 1.979 1.976 1.972 1.981 1.976 0.006 0.005 0.007 0.005 0.004 0.243 0.239 0.223 61 11.177 0.342 0.229 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.166 0.320 0.243 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.232 0.232 63 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.162 0.324 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.228 0.231 65 11.174 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 66 11.162 0.325 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.228 0.231 67 11.174 0.336 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.233 0.225 68 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 0.229 0.229 0.230 69 11.178 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 70 11.175 0.340 0.232 1.976 1.980 1.974 1.980 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 71 11.178 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.175 0.340 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.321 0.244 1.975 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 11.184 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.227 0.230 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 21. Mean atomic displacement = 0.0344 * Maximum dynamic memory allocated = 427 MB siesta: ============================== Begin CG move = 62 ============================== outcoor: Atomic coordinates (fractional): 0.49514605 0.43666698 0.37907549 2 1 O 0.48503324 0.91918409 0.37977764 2 2 O 0.98363457 0.15734264 0.38267283 2 3 O 1.00628037 0.66054869 0.38432641 2 4 O 0.65735424 0.15837903 0.38303603 2 5 O 0.63041475 0.65978529 0.38414320 2 6 O 0.81984773 0.44290899 0.37765221 2 7 O 0.81757755 0.89374186 0.37941522 2 8 O 0.14180129 0.43640661 0.37891650 2 9 O 0.15286186 0.91892104 0.38004597 2 10 O 0.32165325 0.17875861 0.37999075 2 11 O 0.31820288 0.63986610 0.39886263 2 12 O 0.66214131 0.31988051 0.37655387 3 13 Zn 0.64383456 0.84396546 0.36577831 3 14 Zn 0.97552873 0.31912737 0.37626087 3 15 Zn 0.99414597 0.84476144 0.36579291 3 16 Zn 0.31842425 0.33828102 0.36755285 3 17 Zn 0.31763742 0.85955459 0.36545315 3 18 Zn 0.48484168 0.08828083 0.36951113 3 19 Zn 0.64532152 0.52098703 0.34849458 3 20 Zn 0.15793053 0.08838136 0.36980225 3 21 Zn -0.01088602 0.52121492 0.34835050 3 22 Zn 0.81950827 0.06863256 0.37208694 3 23 Zn 0.81750856 0.61408851 0.39253757 3 24 Zn 0.65099202 0.35199134 0.32759835 2 25 O 0.65253961 0.83857791 0.32339544 2 26 O 0.98500700 0.35095781 0.32779233 2 27 O 0.98368542 0.83916200 0.32335779 2 28 O 0.31779365 0.33660667 0.32477745 2 29 O 0.31750796 0.83517797 0.32370153 2 30 O 0.48728816 0.08983734 0.32410523 2 31 O 0.49496036 0.58657893 0.32269890 2 32 O 0.15005168 0.09005095 0.32428753 2 33 O 0.14046996 0.58582699 0.32265845 2 34 O 0.81729948 0.09631251 0.32550167 2 35 O 0.81753025 0.58445553 0.32552182 2 36 O 0.81834405 0.41219387 0.30779898 3 37 Zn 0.81772080 0.93117742 0.31013250 3 38 Zn 0.15951885 0.41453927 0.30829704 3 39 Zn 0.15084755 0.92518320 0.30944526 3 40 Zn 0.47656105 0.41540834 0.30830396 3 41 Zn 0.48496239 0.92318237 0.30943093 3 42 Zn 0.65089533 0.17863972 0.31137428 3 43 Zn 0.65609003 0.68168058 0.30701934 3 44 Zn 0.31822916 0.16556612 0.30952859 3 45 Zn 0.31788444 0.67067951 0.30970384 3 46 Zn 0.98465537 0.17800748 0.31126957 3 47 Zn 0.98240367 0.68200635 0.30711893 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 0.15939299 0.58283368 0.38954540 1 133 Al 0.47405228 0.58345031 0.38958722 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 -4.2121 D Electric field for dipole correction = -0.000000 0.000000 0.001164 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.0039 -118089.7569 -118089.7569 0.0348 -4.1148 Dipole moment in unit cell = 0.0000 -0.0000 -5.5797 D Electric field for dipole correction = -0.000000 0.000000 0.001542 Ry/Bohr/e siesta: 2 -118090.0688 -118089.9131 -118089.9131 0.0252 -3.9240 Dipole moment in unit cell = 0.0000 -0.0000 -5.0428 D Electric field for dipole correction = -0.000000 0.000000 0.001394 Ry/Bohr/e siesta: 3 -118089.9878 -118089.8757 -118089.8757 0.0179 -3.9974 Dipole moment in unit cell = 0.0000 -0.0000 -4.7549 D Electric field for dipole correction = -0.000000 0.000000 0.001314 Ry/Bohr/e siesta: 4 -118089.9795 -118089.9075 -118089.9075 0.0112 -4.0304 Dipole moment in unit cell = 0.0000 -0.0000 -4.2629 D Electric field for dipole correction = -0.000000 0.000000 0.001178 Ry/Bohr/e siesta: 5 -118089.9762 -118089.9385 -118089.9385 0.0050 -4.0905 Dipole moment in unit cell = 0.0000 -0.0000 -4.4264 D Electric field for dipole correction = -0.000000 0.000000 0.001223 Ry/Bohr/e siesta: 6 -118089.9703 -118089.9524 -118089.9524 0.0024 -4.0687 Dipole moment in unit cell = 0.0000 -0.0000 -4.4781 D Electric field for dipole correction = -0.000000 0.000000 0.001238 Ry/Bohr/e siesta: 7 -118089.9695 -118089.9555 -118089.9555 0.0024 -4.0620 Dipole moment in unit cell = 0.0000 -0.0000 -4.4368 D Electric field for dipole correction = -0.000000 0.000000 0.001226 Ry/Bohr/e siesta: 8 -118089.9693 -118089.9610 -118089.9610 0.0013 -4.0699 Dipole moment in unit cell = 0.0000 -0.0000 -4.4389 D Electric field for dipole correction = -0.000000 0.000000 0.001227 Ry/Bohr/e siesta: 9 -118089.9693 -118089.9611 -118089.9611 0.0013 -4.0696 Dipole moment in unit cell = 0.0000 -0.0000 -4.4462 D Electric field for dipole correction = -0.000000 0.000000 0.001229 Ry/Bohr/e siesta: 10 -118089.9692 -118089.9653 -118089.9653 0.0005 -4.0699 Dipole moment in unit cell = 0.0000 -0.0000 -4.4450 D Electric field for dipole correction = -0.000000 0.000000 0.001229 Ry/Bohr/e siesta: E_KS(eV) = -118089.9662 siesta: Atomic forces (eV/Ang): 1 -0.078453 -0.049712 0.044161 2 -0.295612 -0.170058 0.031339 3 0.110647 -0.014536 -0.022024 4 -0.098986 0.009921 -0.018634 5 -0.116528 -0.012673 -0.047667 6 -0.329882 -0.075214 0.018108 7 -0.089544 0.338730 0.216151 8 0.300543 0.137476 0.048468 9 0.041821 -0.100732 0.032044 10 0.039354 -0.052622 0.125853 11 -0.079406 -0.019104 -0.014587 12 -0.521352 0.255835 -0.079681 13 0.014041 0.196229 -0.316733 14 -0.002764 -0.080071 -0.036037 15 -0.157173 0.179703 -0.251593 16 -0.369432 0.008819 0.029060 17 -0.036048 0.075033 -0.152263 18 0.267318 -0.118205 0.114714 19 -0.062593 0.047219 0.113455 20 0.263472 0.133006 -0.004355 21 0.074939 0.071221 0.039464 22 -0.356129 0.078110 0.030367 23 -0.068601 -0.108584 -0.161626 24 0.159460 -0.118871 -0.169419 25 -0.162538 -0.079814 0.007830 26 0.019601 0.151118 0.009456 27 0.150300 -0.051103 -0.067378 28 -0.024836 0.156318 0.067965 29 0.066908 -0.184389 0.151223 30 -0.005359 -0.003394 -0.007423 31 -0.056002 -0.054370 0.033140 32 -0.048198 0.043087 0.115382 33 -0.071381 0.055874 0.033411 34 0.123364 0.028997 0.154010 35 0.082445 -0.059260 -0.040345 36 0.039742 -0.072015 -0.036456 37 -0.055848 -0.051864 0.065925 38 0.000426 -0.022300 -0.049276 39 -0.215092 0.015372 0.116769 40 0.041054 -0.107998 -0.013308 41 0.110189 0.024164 0.134623 42 -0.052242 -0.037745 0.048260 43 0.062082 -0.016029 -0.152517 44 -0.157297 -0.205494 -0.141325 45 0.003988 0.058060 -0.077457 46 -0.011496 -0.199655 -0.124703 47 -0.025381 -0.062270 -0.017559 48 0.147941 -0.184414 -0.168147 49 0.007762 0.074752 0.188557 50 0.001743 -0.039456 0.564651 51 -0.021912 0.010928 0.192779 52 0.010033 -0.037335 0.362607 53 0.015602 0.014698 0.182197 54 -0.009785 -0.058716 0.353386 55 0.019927 0.353006 1.010399 56 0.162841 -0.058138 0.218573 57 -0.014013 0.337922 0.976441 58 -0.161041 -0.071270 0.143617 59 -0.004202 0.155351 0.691290 60 -0.003498 -0.122403 0.901307 61 -0.029565 0.081739 0.108897 62 -0.005755 0.106332 -0.232250 63 0.056451 0.089762 0.078778 64 -0.101804 0.092039 -0.059374 65 -0.017419 0.078638 0.067842 66 0.119957 0.088147 -0.057113 67 0.001795 -0.280556 -0.328869 68 -0.001965 0.061301 -0.107968 69 0.102575 -0.330125 -0.338229 70 -0.018531 0.239547 -0.194175 71 -0.098856 -0.344877 -0.334626 72 0.021287 0.244281 -0.203259 73 0.004197 0.008219 -0.045431 74 0.000253 -0.019088 0.141662 75 0.002487 0.005622 -0.032026 76 0.029122 -0.006778 0.098486 77 -0.001920 0.007637 -0.032901 78 -0.023689 -0.010110 0.089664 79 -0.000382 0.055428 0.089885 80 -0.000259 -0.034965 0.046427 81 -0.012064 0.073669 0.106272 82 -0.000665 -0.050213 0.066252 83 0.015478 0.076997 0.106991 84 0.002349 -0.052676 0.072778 85 -0.001727 -0.017256 0.088239 86 0.016053 0.082739 0.015086 87 -0.000702 -0.004035 0.091452 88 -0.003418 0.080475 0.051199 89 0.000342 -0.017804 0.100228 90 -0.015691 0.082207 0.021118 91 0.007746 -0.032461 -0.160355 92 0.006387 0.005213 -0.122157 93 -0.001116 -0.046588 -0.184465 94 0.000807 0.010935 -0.119830 95 -0.007565 -0.035673 -0.167766 96 -0.007698 0.011575 -0.118742 97 -0.000055 0.034049 0.157402 98 0.000951 0.009780 0.179487 99 -0.000206 0.036874 0.159921 100 -0.003160 0.010984 0.184667 101 0.000814 0.035494 0.159104 102 0.003887 0.010366 0.185076 103 0.002421 -0.011493 0.042763 104 0.002242 -0.028085 0.018501 105 0.000011 -0.012998 0.036892 106 0.000549 -0.026899 0.014388 107 -0.002000 -0.012051 0.038560 108 -0.001578 -0.025935 0.018427 109 -0.000715 -0.170307 -0.164905 110 -0.001784 -0.165276 -0.182616 111 0.000901 -0.169220 -0.165485 112 0.001833 -0.164476 -0.182187 113 -0.001256 -0.168174 -0.165553 114 -0.000970 -0.164345 -0.185926 115 0.000983 0.054653 -0.209124 116 -0.000314 0.082493 -0.205013 117 -0.001951 0.054208 -0.207552 118 -0.001720 0.080780 -0.205889 119 0.000664 0.052485 -0.208342 120 0.000165 0.080887 -0.202530 121 0.000094 0.071075 -0.343519 122 0.000346 0.061777 -0.337392 123 0.000086 0.072320 -0.337534 124 0.000302 0.062461 -0.333861 125 -0.000302 0.070506 -0.351387 126 -0.000411 0.060497 -0.348687 127 -0.000042 -0.029265 -0.205177 128 0.000117 -0.030997 -0.207089 129 0.000044 -0.029999 -0.210057 130 -0.000042 -0.031376 -0.209338 131 0.000012 -0.028126 -0.196875 132 -0.000140 -0.029361 -0.195479 133 0.254782 0.200412 -0.029541 134 0.621879 0.043936 -0.247990 ---------------------------------------- Tot -0.512151 0.498085 -0.645677 ---------------------------------------- Max 1.010399 Res 0.162123 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.621879 constrained Stress-tensor-Voigt (kbar): -16.99 -15.26 -7.18 0.28 -0.31 0.04 (Free)E + p*V (eV/cell) -118046.4871 Target enthalpy (eV/cell) -118089.9662 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 1.954 0.471 0.035 0.199 0.239 0.148 0.099 0.067 0.139 0.151 0.094 0.067 0.119 0.127 134 1.951 0.469 0.036 0.199 0.238 0.149 0.099 0.067 0.136 0.153 0.093 0.067 0.119 0.126 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.774 1.813 -0.020 1.737 1.783 1.713 -0.097 -0.092 -0.089 0.005 0.006 0.003 0.005 0.009 2 6.789 1.860 -0.036 1.676 1.882 1.671 -0.085 -0.139 -0.071 0.007 0.007 0.005 0.007 0.006 3 6.784 1.846 -0.031 1.602 1.917 1.715 -0.061 -0.145 -0.088 0.006 0.006 0.004 0.006 0.007 4 6.760 1.816 -0.020 1.773 1.747 1.673 -0.092 -0.085 -0.079 0.008 0.006 0.004 0.004 0.005 5 6.784 1.847 -0.031 1.601 1.913 1.720 -0.061 -0.144 -0.089 0.006 0.006 0.004 0.006 0.007 6 6.755 1.815 -0.020 1.776 1.748 1.663 -0.093 -0.086 -0.075 0.008 0.006 0.004 0.004 0.005 7 6.776 1.883 -0.050 1.687 1.835 1.710 -0.098 -0.118 -0.104 0.006 0.006 0.004 0.006 0.009 8 6.794 1.864 -0.040 1.680 1.904 1.666 -0.091 -0.144 -0.073 0.007 0.006 0.004 0.006 0.005 9 6.776 1.813 -0.020 1.738 1.783 1.714 -0.098 -0.092 -0.089 0.005 0.006 0.003 0.005 0.009 10 6.790 1.861 -0.037 1.679 1.880 1.670 -0.086 -0.139 -0.070 0.007 0.007 0.005 0.007 0.006 11 6.790 1.852 -0.034 1.637 1.912 1.698 -0.072 -0.145 -0.086 0.005 0.006 0.004 0.006 0.007 12 6.767 1.750 0.012 1.761 1.737 1.701 -0.068 -0.068 -0.079 0.005 0.004 0.004 0.002 0.004 25 6.796 1.885 -0.053 1.738 1.751 1.761 -0.108 -0.110 -0.101 0.008 0.007 0.008 0.006 0.006 26 6.814 1.860 -0.045 1.736 1.761 1.776 -0.096 -0.108 -0.106 0.006 0.007 0.006 0.008 0.007 27 6.796 1.885 -0.053 1.738 1.749 1.762 -0.108 -0.110 -0.102 0.008 0.007 0.008 0.006 0.006 28 6.812 1.860 -0.045 1.734 1.761 1.777 -0.095 -0.107 -0.106 0.006 0.007 0.005 0.008 0.007 29 6.814 1.862 -0.045 1.776 1.747 1.746 -0.106 -0.106 -0.095 0.007 0.008 0.006 0.007 0.006 30 6.803 1.862 -0.044 1.736 1.745 1.779 -0.099 -0.103 -0.106 0.006 0.007 0.005 0.008 0.006 31 6.793 1.860 -0.041 1.732 1.769 1.740 -0.096 -0.108 -0.095 0.006 0.007 0.005 0.007 0.006 32 6.790 1.874 -0.047 1.759 1.791 1.700 -0.104 -0.112 -0.100 0.007 0.005 0.005 0.005 0.007 33 6.793 1.860 -0.041 1.732 1.769 1.740 -0.095 -0.108 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.792 1.874 -0.048 1.759 1.793 1.699 -0.104 -0.113 -0.100 0.007 0.005 0.005 0.005 0.008 35 6.779 1.862 -0.039 1.714 1.766 1.736 -0.091 -0.107 -0.092 0.006 0.007 0.006 0.007 0.006 36 6.807 1.892 -0.058 1.789 1.790 1.703 -0.116 -0.115 -0.111 0.007 0.006 0.007 0.005 0.009 49 6.831 1.856 -0.045 1.781 1.737 1.780 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.818 1.855 -0.042 1.765 1.758 1.761 -0.105 -0.105 -0.103 0.007 0.007 0.006 0.007 0.006 51 6.829 1.856 -0.044 1.780 1.747 1.771 -0.108 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.824 1.855 -0.042 1.769 1.756 1.766 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.007 53 6.830 1.856 -0.044 1.780 1.747 1.772 -0.108 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.824 1.855 -0.042 1.770 1.756 1.766 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 55 6.798 1.856 -0.039 1.742 1.754 1.756 -0.097 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 56 6.831 1.857 -0.045 1.775 1.754 1.772 -0.107 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.799 1.856 -0.039 1.744 1.752 1.758 -0.098 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 58 6.831 1.857 -0.045 1.775 1.753 1.773 -0.107 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.855 -0.041 1.752 1.759 1.763 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.813 1.855 -0.041 1.763 1.753 1.760 -0.103 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.761 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.225 0.429 0.225 1.976 1.979 1.972 1.991 1.962 0.010 0.006 0.006 0.002 0.006 0.245 0.215 0.202 14 11.185 0.347 0.247 1.973 1.981 1.975 1.974 1.969 0.005 0.004 0.008 0.008 0.006 0.198 0.238 0.252 15 11.222 0.427 0.225 1.975 1.979 1.972 1.991 1.963 0.010 0.006 0.006 0.002 0.006 0.244 0.216 0.201 16 11.189 0.355 0.244 1.974 1.981 1.975 1.974 1.969 0.005 0.004 0.008 0.008 0.006 0.197 0.238 0.251 17 11.166 0.373 0.220 1.978 1.977 1.975 1.983 1.968 0.008 0.007 0.008 0.005 0.007 0.228 0.230 0.199 18 11.218 0.376 0.268 1.974 1.981 1.975 1.973 1.962 0.005 0.003 0.009 0.009 0.004 0.179 0.240 0.260 19 11.197 0.360 0.225 1.974 1.981 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.233 0.233 0.235 20 11.153 0.184 0.340 1.980 1.979 1.983 1.977 1.978 0.006 0.005 0.004 0.007 0.007 0.239 0.224 0.241 21 11.198 0.363 0.224 1.974 1.981 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.232 0.232 0.236 22 11.152 0.182 0.342 1.980 1.979 1.983 1.976 1.978 0.007 0.005 0.004 0.007 0.007 0.239 0.224 0.241 23 11.194 0.378 0.215 1.973 1.982 1.974 1.983 1.971 0.007 0.005 0.007 0.004 0.008 0.230 0.228 0.230 24 11.145 0.454 0.198 1.975 1.986 1.971 1.981 1.969 0.010 0.003 0.003 0.006 0.011 0.212 0.142 0.224 37 11.220 0.366 0.240 1.981 1.980 1.970 1.976 1.978 0.003 0.005 0.007 0.006 0.005 0.228 0.237 0.239 38 11.202 0.395 0.204 1.976 1.978 1.976 1.981 1.976 0.006 0.005 0.007 0.004 0.006 0.236 0.226 0.224 39 11.205 0.352 0.240 1.978 1.980 1.973 1.977 1.978 0.004 0.005 0.006 0.005 0.005 0.231 0.234 0.237 40 11.198 0.376 0.215 1.977 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.236 0.229 0.227 41 11.207 0.353 0.240 1.978 1.980 1.973 1.978 1.978 0.004 0.005 0.006 0.005 0.005 0.232 0.234 0.236 42 11.197 0.378 0.214 1.977 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.229 0.227 43 11.233 0.431 0.192 1.974 1.980 1.977 1.980 1.978 0.005 0.005 0.008 0.005 0.006 0.219 0.227 0.245 44 11.207 0.343 0.250 1.979 1.976 1.972 1.981 1.976 0.006 0.005 0.007 0.005 0.004 0.242 0.239 0.223 45 11.214 0.400 0.205 1.977 1.980 1.977 1.978 1.977 0.005 0.004 0.007 0.006 0.006 0.227 0.226 0.240 46 11.221 0.416 0.194 1.977 1.981 1.976 1.982 1.975 0.006 0.005 0.007 0.005 0.007 0.230 0.239 0.221 47 11.234 0.435 0.190 1.975 1.980 1.977 1.980 1.978 0.005 0.005 0.008 0.005 0.006 0.219 0.227 0.244 48 11.206 0.341 0.251 1.978 1.976 1.972 1.981 1.975 0.006 0.005 0.007 0.005 0.005 0.242 0.240 0.222 61 11.177 0.342 0.230 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.233 62 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.230 0.232 63 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.233 64 11.164 0.327 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.228 0.232 65 11.174 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.233 66 11.165 0.327 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.232 67 11.174 0.337 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.233 0.225 68 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 0.230 0.229 0.230 69 11.178 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 70 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 0.228 0.231 0.231 71 11.177 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.321 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 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 428 MB siesta: ============================== Begin CG move = 63 ============================== outcoor: Atomic coordinates (fractional): 0.49482602 0.43677985 0.37909789 2 1 O 0.48483000 0.91919841 0.37976856 2 2 O 0.98371388 0.15721665 0.38265377 2 3 O 1.00624172 0.66060042 0.38430400 2 4 O 0.65712812 0.15834583 0.38299496 2 5 O 0.63028684 0.65980464 0.38411448 2 6 O 0.81993547 0.44282184 0.37770817 2 7 O 0.81770503 0.89390197 0.37944223 2 8 O 0.14196993 0.43647529 0.37894218 2 9 O 0.15300182 0.91890779 0.38004172 2 10 O 0.32159778 0.17872422 0.37997673 2 11 O 0.31804893 0.63959810 0.39901414 2 12 O 0.66215154 0.31995649 0.37656982 3 13 Zn 0.64378287 0.84406516 0.36582490 3 14 Zn 0.97560485 0.31913699 0.37622872 3 15 Zn 0.99404813 0.84492413 0.36584100 3 16 Zn 0.31842150 0.33825489 0.36753370 3 17 Zn 0.31773353 0.85972917 0.36545009 3 18 Zn 0.48475917 0.08835726 0.36952953 3 19 Zn 0.64497061 0.52087799 0.34846156 3 20 Zn 0.15800896 0.08842124 0.36980976 3 21 Zn -0.01057241 0.52112043 0.34832221 3 22 Zn 0.81946324 0.06865785 0.37206492 3 23 Zn 0.81757007 0.61392461 0.39234717 3 24 Zn 0.65094253 0.35206126 0.32759641 2 25 O 0.65258907 0.83865998 0.32342438 2 26 O 0.98506105 0.35095284 0.32779917 2 27 O 0.98368922 0.83920455 0.32339427 2 28 O 0.31779995 0.33662425 0.32478964 2 29 O 0.31745330 0.83529315 0.32371860 2 30 O 0.48731162 0.08976832 0.32410617 2 31 O 0.49507456 0.58662643 0.32263289 2 32 O 0.15002148 0.09012674 0.32429587 2 33 O 0.14047579 0.58583587 0.32259258 2 34 O 0.81726867 0.09622870 0.32546651 2 35 O 0.81752288 0.58457624 0.32564244 2 36 O 0.81833635 0.41255508 0.30783145 3 37 Zn 0.81772580 0.93115400 0.31017506 3 38 Zn 0.15946737 0.41454049 0.30826174 3 39 Zn 0.15082296 0.92506711 0.30944856 3 40 Zn 0.47663585 0.41530594 0.30827213 3 41 Zn 0.48497350 0.92321343 0.30943790 3 42 Zn 0.65090378 0.17873236 0.31137684 3 43 Zn 0.65623441 0.68169463 0.30700043 3 44 Zn 0.31823129 0.16543602 0.30951832 3 45 Zn 0.31792935 0.67060957 0.30964244 3 46 Zn 0.98463022 0.17803412 0.31128897 3 47 Zn 0.98210042 0.68201088 0.30709985 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 0.15929719 0.58290229 0.38966079 1 133 Al 0.47434949 0.58354823 0.38970224 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) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.4389 D Electric field for dipole correction = -0.000000 0.000000 0.001227 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.9703 -118089.9820 -118089.9820 0.0133 -4.0686 Dipole moment in unit cell = 0.0000 -0.0000 -4.5223 D Electric field for dipole correction = -0.000000 0.000000 0.001250 Ry/Bohr/e siesta: 2 -118089.9705 -118089.9689 -118089.9689 0.0027 -4.0629 Dipole moment in unit cell = 0.0000 -0.0000 -4.4962 D Electric field for dipole correction = -0.000000 0.000000 0.001243 Ry/Bohr/e siesta: 3 -118089.9700 -118089.9729 -118089.9729 0.0039 -4.0647 Dipole moment in unit cell = 0.0000 -0.0000 -4.4520 D Electric field for dipole correction = -0.000000 0.000000 0.001231 Ry/Bohr/e siesta: 4 -118089.9699 -118089.9702 -118089.9702 0.0007 -4.0696 Dipole moment in unit cell = 0.0000 -0.0000 -4.4520 D Electric field for dipole correction = -0.000000 0.000000 0.001231 Ry/Bohr/e siesta: 5 -118089.9699 -118089.9701 -118089.9701 0.0006 -4.0696 Dipole moment in unit cell = 0.0000 -0.0000 -4.4638 D Electric field for dipole correction = -0.000000 0.000000 0.001234 Ry/Bohr/e siesta: 6 -118089.9698 -118089.9697 -118089.9697 0.0002 -4.0679 Dipole moment in unit cell = 0.0000 -0.0000 -4.4611 D Electric field for dipole correction = -0.000000 0.000000 0.001233 Ry/Bohr/e siesta: E_KS(eV) = -118089.9697 siesta: Atomic forces (eV/Ang): 1 -0.034848 -0.049196 0.043176 2 -0.244324 -0.156758 0.050657 3 0.090344 0.017822 -0.022852 4 -0.071010 0.007476 -0.016882 5 -0.092198 0.007175 -0.049933 6 -0.287596 -0.054876 0.022551 7 -0.099365 0.310631 0.198700 8 0.247533 0.129048 0.051806 9 0.018268 -0.087856 0.030454 10 0.018375 -0.046245 0.132264 11 -0.075364 -0.003792 -0.004619 12 -0.431597 0.246787 -0.093907 13 0.006513 0.182389 -0.309163 14 0.012744 -0.070726 -0.047467 15 -0.150422 0.156364 -0.230102 16 -0.330689 0.001831 0.008129 17 -0.038828 0.087773 -0.139787 18 0.231506 -0.129544 0.096439 19 -0.065940 0.022233 0.097159 20 0.210832 0.143836 0.005782 21 0.071399 0.044353 0.028944 22 -0.300294 0.091154 0.036197 23 -0.068456 -0.101514 -0.152394 24 0.135711 -0.093199 -0.092731 25 -0.148557 -0.081862 0.008043 26 0.012957 0.126390 0.005733 27 0.135877 -0.046039 -0.070571 28 -0.027840 0.135687 0.058112 29 0.064748 -0.184032 0.130023 30 0.005161 -0.036112 -0.029704 31 -0.052296 -0.037719 0.031409 32 -0.053567 0.036303 0.104370 33 -0.070172 0.040041 0.024559 34 0.111182 0.031896 0.143014 35 0.081193 -0.037141 -0.028869 36 0.039276 -0.071329 -0.051933 37 -0.048773 -0.107284 0.056899 38 0.002184 -0.018062 -0.060881 39 -0.188287 0.006863 0.132634 40 0.043307 -0.087836 -0.005037 41 0.088589 0.019609 0.139963 42 -0.052275 -0.051834 0.045774 43 0.051954 -0.033353 -0.151920 44 -0.150013 -0.184450 -0.118495 45 0.004707 0.053209 -0.067508 46 -0.015901 -0.166645 -0.090491 47 -0.021403 -0.065909 -0.027339 48 0.171129 -0.172138 -0.139294 49 0.007939 0.079469 0.208487 50 0.002029 -0.042855 0.570259 51 -0.022274 0.010671 0.176374 52 0.010278 -0.038701 0.362242 53 0.015907 0.014165 0.167938 54 -0.010297 -0.060509 0.353775 55 0.017971 0.356321 1.009920 56 0.166862 -0.059445 0.213991 57 -0.013275 0.340153 0.975176 58 -0.165406 -0.073039 0.139246 59 -0.003300 0.156367 0.689178 60 -0.002741 -0.122647 0.889341 61 -0.028273 0.079779 0.112651 62 -0.006088 0.105054 -0.239484 63 0.057542 0.088897 0.079336 64 -0.101233 0.091378 -0.060395 65 -0.019820 0.078588 0.069444 66 0.119494 0.087527 -0.057501 67 0.001407 -0.282853 -0.330228 68 -0.001686 0.065094 -0.108118 69 0.101734 -0.334436 -0.337827 70 -0.020684 0.244990 -0.194061 71 -0.097567 -0.347666 -0.335303 72 0.023253 0.249667 -0.202621 73 0.003980 0.008517 -0.046810 74 0.000216 -0.019083 0.142355 75 0.002339 0.005810 -0.032528 76 0.029008 -0.006778 0.099997 77 -0.001548 0.007628 -0.033687 78 -0.023541 -0.009985 0.091159 79 -0.000309 0.056047 0.090450 80 -0.000217 -0.035775 0.046386 81 -0.012055 0.074538 0.106253 82 -0.000226 -0.051073 0.065593 83 0.015379 0.077653 0.107363 84 0.001907 -0.053508 0.072094 85 -0.001921 -0.017914 0.088904 86 0.015731 0.083584 0.014629 87 -0.000791 -0.004733 0.091592 88 -0.003422 0.081313 0.050501 89 0.000626 -0.018543 0.100526 90 -0.015359 0.083069 0.020670 91 0.007498 -0.032980 -0.160731 92 0.006201 0.005502 -0.121869 93 -0.000997 -0.046863 -0.184720 94 0.000795 0.011252 -0.119109 95 -0.007434 -0.036131 -0.168208 96 -0.007501 0.011759 -0.118456 97 -0.000047 0.034226 0.157303 98 0.000965 0.009559 0.179795 99 -0.000141 0.037047 0.159721 100 -0.003068 0.010762 0.184813 101 0.000772 0.035695 0.158944 102 0.003796 0.010141 0.185236 103 0.002416 -0.011412 0.042865 104 0.002230 -0.028165 0.018293 105 -0.000015 -0.012885 0.037138 106 0.000488 -0.026974 0.014256 107 -0.001961 -0.011924 0.038781 108 -0.001526 -0.026033 0.018283 109 -0.000690 -0.170348 -0.164807 110 -0.001732 -0.165217 -0.182781 111 0.000856 -0.169265 -0.165371 112 0.001777 -0.164423 -0.182365 113 -0.001240 -0.168231 -0.165400 114 -0.000963 -0.164316 -0.185995 115 0.000940 0.054435 -0.209131 116 -0.000345 0.082716 -0.204938 117 -0.001904 0.054000 -0.207580 118 -0.001680 0.081001 -0.205811 119 0.000656 0.052272 -0.208389 120 0.000157 0.081137 -0.202532 121 0.000080 0.071186 -0.343382 122 0.000318 0.061705 -0.337186 123 0.000080 0.072427 -0.337395 124 0.000301 0.062403 -0.333682 125 -0.000276 0.070618 -0.351246 126 -0.000376 0.060421 -0.348479 127 -0.000042 -0.029284 -0.205367 128 0.000119 -0.031032 -0.207274 129 0.000044 -0.030018 -0.210245 130 -0.000042 -0.031412 -0.209522 131 0.000012 -0.028146 -0.197066 132 -0.000142 -0.029396 -0.195664 133 0.236795 0.170989 -0.043514 134 0.500405 0.029637 -0.231361 ---------------------------------------- Tot -0.487378 0.426585 -0.605963 ---------------------------------------- Max 1.009920 Res 0.156972 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.500405 constrained Stress-tensor-Voigt (kbar): -17.02 -15.21 -7.23 0.24 -0.31 0.04 (Free)E + p*V (eV/cell) -118046.4463 Target enthalpy (eV/cell) -118089.9697 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 1.952 0.470 0.035 0.199 0.239 0.148 0.098 0.067 0.139 0.151 0.094 0.067 0.119 0.127 134 1.949 0.469 0.036 0.200 0.238 0.149 0.099 0.067 0.136 0.152 0.093 0.067 0.119 0.126 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.774 1.813 -0.020 1.737 1.783 1.713 -0.097 -0.092 -0.089 0.005 0.006 0.003 0.005 0.009 2 6.789 1.860 -0.036 1.677 1.883 1.670 -0.085 -0.139 -0.071 0.007 0.007 0.005 0.007 0.006 3 6.783 1.846 -0.031 1.602 1.917 1.714 -0.061 -0.145 -0.088 0.006 0.006 0.004 0.006 0.007 4 6.760 1.816 -0.020 1.773 1.747 1.673 -0.093 -0.085 -0.079 0.008 0.006 0.004 0.004 0.005 5 6.784 1.847 -0.031 1.601 1.913 1.719 -0.061 -0.144 -0.089 0.006 0.006 0.004 0.006 0.007 6 6.757 1.815 -0.020 1.776 1.749 1.665 -0.094 -0.086 -0.076 0.008 0.006 0.004 0.004 0.005 7 6.776 1.883 -0.050 1.686 1.837 1.710 -0.098 -0.119 -0.104 0.006 0.006 0.004 0.006 0.009 8 6.795 1.863 -0.040 1.680 1.904 1.666 -0.091 -0.144 -0.073 0.007 0.006 0.004 0.006 0.005 9 6.776 1.813 -0.020 1.738 1.783 1.714 -0.098 -0.092 -0.089 0.005 0.006 0.003 0.005 0.009 10 6.791 1.861 -0.037 1.679 1.881 1.670 -0.086 -0.139 -0.070 0.007 0.007 0.005 0.007 0.006 11 6.790 1.851 -0.034 1.637 1.912 1.698 -0.072 -0.145 -0.086 0.005 0.006 0.004 0.006 0.007 12 6.766 1.749 0.013 1.762 1.738 1.701 -0.067 -0.068 -0.079 0.005 0.004 0.003 0.002 0.004 25 6.797 1.885 -0.053 1.738 1.751 1.761 -0.108 -0.110 -0.101 0.008 0.007 0.008 0.006 0.006 26 6.814 1.860 -0.045 1.736 1.761 1.776 -0.096 -0.108 -0.106 0.006 0.007 0.006 0.008 0.007 27 6.796 1.885 -0.053 1.738 1.749 1.763 -0.108 -0.110 -0.102 0.008 0.007 0.008 0.006 0.006 28 6.812 1.860 -0.045 1.734 1.760 1.777 -0.095 -0.107 -0.106 0.006 0.007 0.006 0.008 0.007 29 6.813 1.862 -0.045 1.777 1.746 1.745 -0.106 -0.105 -0.095 0.007 0.008 0.006 0.007 0.006 30 6.803 1.862 -0.044 1.737 1.745 1.779 -0.099 -0.103 -0.106 0.006 0.007 0.005 0.008 0.006 31 6.793 1.860 -0.041 1.732 1.769 1.740 -0.096 -0.108 -0.095 0.006 0.007 0.005 0.007 0.006 32 6.791 1.874 -0.047 1.759 1.792 1.700 -0.104 -0.113 -0.100 0.007 0.005 0.005 0.005 0.007 33 6.793 1.860 -0.041 1.732 1.769 1.739 -0.095 -0.108 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.792 1.874 -0.048 1.759 1.794 1.699 -0.104 -0.113 -0.100 0.007 0.005 0.005 0.005 0.007 35 6.779 1.862 -0.039 1.714 1.766 1.736 -0.091 -0.107 -0.092 0.006 0.007 0.006 0.007 0.006 36 6.807 1.892 -0.059 1.789 1.789 1.703 -0.116 -0.115 -0.111 0.007 0.006 0.007 0.005 0.009 49 6.830 1.856 -0.045 1.781 1.737 1.780 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.818 1.855 -0.042 1.764 1.758 1.761 -0.105 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.830 1.856 -0.044 1.780 1.747 1.771 -0.108 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.824 1.855 -0.042 1.769 1.756 1.766 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.007 53 6.830 1.856 -0.044 1.780 1.748 1.772 -0.108 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.824 1.855 -0.042 1.770 1.756 1.766 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.798 1.856 -0.039 1.742 1.754 1.756 -0.097 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 56 6.831 1.857 -0.045 1.775 1.754 1.772 -0.107 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.799 1.856 -0.039 1.743 1.752 1.758 -0.098 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 58 6.831 1.857 -0.045 1.776 1.753 1.773 -0.107 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.855 -0.041 1.752 1.759 1.763 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.813 1.855 -0.041 1.763 1.753 1.760 -0.103 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.761 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 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 1.787 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.225 0.429 0.225 1.976 1.979 1.972 1.991 1.962 0.010 0.006 0.006 0.002 0.006 0.245 0.215 0.202 14 11.185 0.347 0.247 1.973 1.981 1.975 1.974 1.969 0.005 0.004 0.008 0.008 0.006 0.198 0.238 0.251 15 11.223 0.427 0.225 1.975 1.979 1.972 1.991 1.963 0.010 0.006 0.006 0.002 0.006 0.244 0.216 0.201 16 11.188 0.354 0.244 1.974 1.981 1.975 1.974 1.969 0.005 0.004 0.008 0.008 0.006 0.197 0.238 0.251 17 11.165 0.373 0.220 1.978 1.977 1.975 1.983 1.968 0.008 0.007 0.008 0.005 0.007 0.228 0.230 0.199 18 11.217 0.375 0.269 1.974 1.981 1.975 1.973 1.962 0.005 0.003 0.009 0.009 0.004 0.180 0.240 0.260 19 11.196 0.359 0.225 1.974 1.981 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.233 0.233 0.235 20 11.153 0.183 0.341 1.980 1.979 1.983 1.977 1.978 0.006 0.005 0.004 0.007 0.007 0.239 0.224 0.241 21 11.197 0.362 0.224 1.973 1.981 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.232 0.233 0.236 22 11.153 0.181 0.342 1.980 1.979 1.983 1.976 1.978 0.007 0.005 0.004 0.007 0.007 0.239 0.224 0.241 23 11.195 0.378 0.215 1.973 1.982 1.974 1.983 1.971 0.007 0.005 0.007 0.004 0.007 0.230 0.228 0.230 24 11.145 0.452 0.200 1.975 1.986 1.971 1.981 1.969 0.010 0.003 0.003 0.006 0.011 0.213 0.142 0.223 37 11.221 0.368 0.239 1.981 1.980 1.970 1.977 1.978 0.003 0.005 0.007 0.006 0.005 0.228 0.237 0.239 38 11.202 0.395 0.204 1.976 1.978 1.976 1.981 1.976 0.006 0.005 0.007 0.004 0.006 0.236 0.226 0.225 39 11.205 0.352 0.240 1.978 1.980 1.973 1.977 1.978 0.004 0.005 0.006 0.005 0.005 0.231 0.234 0.237 40 11.198 0.376 0.215 1.977 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.236 0.229 0.227 41 11.207 0.353 0.240 1.978 1.980 1.973 1.978 1.978 0.004 0.005 0.006 0.005 0.005 0.232 0.234 0.236 42 11.197 0.378 0.214 1.977 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.229 0.227 43 11.233 0.431 0.192 1.974 1.980 1.977 1.980 1.978 0.005 0.005 0.008 0.005 0.006 0.219 0.227 0.245 44 11.207 0.343 0.249 1.979 1.976 1.972 1.981 1.976 0.006 0.005 0.007 0.005 0.004 0.242 0.239 0.223 45 11.215 0.401 0.205 1.977 1.980 1.977 1.978 1.977 0.005 0.004 0.007 0.006 0.006 0.227 0.226 0.240 46 11.221 0.416 0.193 1.977 1.981 1.976 1.982 1.975 0.006 0.005 0.007 0.005 0.007 0.229 0.239 0.221 47 11.234 0.434 0.190 1.975 1.980 1.977 1.980 1.978 0.005 0.005 0.008 0.005 0.006 0.219 0.227 0.244 48 11.207 0.342 0.251 1.978 1.976 1.972 1.981 1.975 0.006 0.005 0.007 0.005 0.005 0.242 0.240 0.222 61 11.177 0.342 0.230 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.230 0.232 63 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.233 64 11.164 0.326 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.228 0.232 65 11.174 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.233 66 11.165 0.327 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.228 0.232 67 11.174 0.337 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.233 0.225 68 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 0.230 0.229 0.230 69 11.178 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 70 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 0.228 0.231 0.231 71 11.177 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.321 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 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.371 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 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 22. Mean atomic displacement = 0.0308 * Maximum dynamic memory allocated = 429 MB siesta: ============================== Begin CG move = 64 ============================== outcoor: Atomic coordinates (fractional): 0.49699814 0.43567589 0.37898446 2 1 O 0.48484182 0.91825596 0.37989922 2 2 O 0.98367851 0.15825123 0.38276748 2 3 O 1.00609288 0.66025451 0.38445019 2 4 O 0.65824693 0.15863169 0.38323919 2 5 O 0.62947054 0.65936781 0.38435673 2 6 O 0.81866956 0.44512756 0.37753777 2 7 O 0.81827794 0.89339582 0.37930515 2 8 O 0.14082475 0.43549475 0.37878854 2 9 O 0.15207117 0.91876011 0.38023776 2 10 O 0.32154755 0.17896047 0.38007551 2 11 O 0.31654041 0.64291224 0.39776757 2 12 O 0.66211533 0.32036214 0.37606663 3 13 Zn 0.64424677 0.84294460 0.36541846 3 14 Zn 0.97411135 0.31989882 0.37618249 3 15 Zn 0.99274226 0.84372064 0.36549246 3 16 Zn 0.31820301 0.33891761 0.36750282 3 17 Zn 0.31844171 0.85773671 0.36559275 3 18 Zn 0.48496858 0.08790577 0.36951306 3 19 Zn 0.64888526 0.52245793 0.34871499 3 20 Zn 0.15786356 0.08836025 0.36978973 3 21 Zn -0.01475952 0.52231104 0.34857818 3 22 Zn 0.81937772 0.06792813 0.37203978 3 23 Zn 0.81794666 0.61465004 0.39365179 3 24 Zn 0.65039722 0.35110349 0.32762086 2 25 O 0.65229998 0.83872170 0.32321568 2 26 O 0.98549430 0.35074448 0.32766050 2 27 O 0.98348956 0.83961053 0.32319444 2 28 O 0.31815152 0.33551211 0.32486036 2 29 O 0.31789268 0.83424171 0.32355433 2 30 O 0.48681482 0.09008199 0.32413818 2 31 O 0.49389318 0.58646576 0.32325488 2 32 O 0.14981481 0.08977499 0.32426418 2 33 O 0.14111668 0.58593969 0.32326154 2 34 O 0.81799821 0.09665573 0.32569284 2 35 O 0.81781959 0.58329578 0.32467834 2 36 O 0.81809356 0.40928946 0.30766001 3 37 Zn 0.81770200 0.93123243 0.30978195 3 38 Zn 0.15869231 0.41456801 0.30868978 3 39 Zn 0.15127293 0.92546459 0.30941766 3 40 Zn 0.47662332 0.41617411 0.30868344 3 41 Zn 0.48456888 0.92270548 0.30944277 3 42 Zn 0.65116058 0.17786367 0.31116900 3 43 Zn 0.65423433 0.68060667 0.30699417 3 44 Zn 0.31824435 0.16668993 0.30951096 3 45 Zn 0.31749658 0.67024286 0.30998786 3 46 Zn 0.98468603 0.17748411 0.31111028 3 47 Zn 0.98541526 0.68105944 0.30706901 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 0.16146911 0.58330213 0.38874616 1 133 Al 0.47521312 0.58297596 0.38855694 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 -4.7341 D Electric field for dipole correction = -0.000000 0.000000 0.001309 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.0507 -118089.8308 -118089.8308 0.0383 -4.0906 Dipole moment in unit cell = 0.0000 -0.0000 -4.3160 D Electric field for dipole correction = -0.000000 0.000000 0.001193 Ry/Bohr/e siesta: 2 -118090.0827 -118090.0084 -118090.0084 0.0233 -4.0490 Dipole moment in unit cell = 0.0000 -0.0000 -4.4202 D Electric field for dipole correction = -0.000000 0.000000 0.001222 Ry/Bohr/e siesta: 3 -118090.0527 -118089.9763 -118089.9764 0.0149 -4.0588 Dipole moment in unit cell = 0.0000 -0.0000 -4.6311 D Electric field for dipole correction = -0.000000 0.000000 0.001280 Ry/Bohr/e siesta: 4 -118090.0345 -118090.0096 -118090.0096 0.0055 -4.0454 Dipole moment in unit cell = 0.0000 -0.0000 -4.6224 D Electric field for dipole correction = -0.000000 0.000000 0.001278 Ry/Bohr/e siesta: 5 -118090.0345 -118090.0108 -118090.0108 0.0050 -4.0459 Dipole moment in unit cell = 0.0000 -0.0000 -4.5305 D Electric field for dipole correction = -0.000000 0.000000 0.001252 Ry/Bohr/e siesta: 6 -118090.0325 -118090.0227 -118090.0227 0.0018 -4.0745 Dipole moment in unit cell = 0.0000 -0.0000 -4.5414 D Electric field for dipole correction = -0.000000 0.000000 0.001255 Ry/Bohr/e siesta: 7 -118090.0323 -118090.0234 -118090.0234 0.0015 -4.0735 Dipole moment in unit cell = 0.0000 -0.0000 -4.6105 D Electric field for dipole correction = -0.000000 0.000000 0.001274 Ry/Bohr/e siesta: 8 -118090.0316 -118090.0260 -118090.0260 0.0008 -4.0656 Dipole moment in unit cell = 0.0000 -0.0000 -4.5934 D Electric field for dipole correction = -0.000000 0.000000 0.001270 Ry/Bohr/e siesta: 9 -118090.0316 -118090.0287 -118090.0287 0.0006 -4.0665 Dipole moment in unit cell = 0.0000 -0.0000 -4.5886 D Electric field for dipole correction = -0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 10 -118090.0317 -118090.0289 -118090.0289 0.0005 -4.0671 Dipole moment in unit cell = 0.0000 -0.0000 -4.5930 D Electric field for dipole correction = -0.000000 0.000000 0.001270 Ry/Bohr/e siesta: E_KS(eV) = -118090.0301 siesta: Atomic forces (eV/Ang): 1 -0.300087 -0.029850 0.013245 2 -0.048432 -0.149744 -0.047423 3 0.030618 -0.057117 -0.080470 4 -0.094707 -0.051934 -0.066787 5 -0.179416 0.056860 -0.089796 6 0.270139 0.110167 -0.067563 7 -0.024447 0.373925 0.183425 8 -0.016594 0.095736 0.074085 9 0.159858 0.097342 0.066581 10 0.121382 -0.210528 -0.141297 11 -0.021199 0.007362 -0.081150 12 0.703789 0.079798 -0.238421 13 0.007743 -0.169400 -0.154459 14 -0.058318 -0.022822 0.237973 15 -0.010220 -0.032397 -0.209866 16 0.137115 0.055269 0.205019 17 -0.037872 -0.169833 -0.054003 18 -0.161217 -0.009390 0.144230 19 -0.049689 0.133763 0.187471 20 0.524056 -0.038858 -0.193706 21 0.057205 0.034473 0.091505 22 -0.329401 -0.030009 -0.009318 23 0.030525 0.093625 -0.092158 24 0.013849 -0.084692 -0.358609 25 -0.084953 -0.025065 0.044448 26 0.074758 0.024054 -0.035001 27 0.037896 -0.048169 0.018751 28 -0.008890 -0.010830 -0.025389 29 -0.009832 0.039816 0.093992 30 -0.071828 0.104444 0.113423 31 -0.003678 -0.120931 -0.007053 32 0.055029 0.050157 0.241337 33 0.002209 0.120703 0.009842 34 0.100439 -0.045576 0.253071 35 -0.015457 -0.159876 -0.130392 36 -0.009771 -0.070559 -0.023903 37 -0.044177 0.214699 0.109849 38 0.007115 0.022263 0.029713 39 -0.080659 -0.000317 0.069161 40 -0.002335 -0.111181 0.035510 41 0.084548 0.054732 0.059151 42 -0.039461 0.092910 0.035586 43 0.001481 -0.045220 -0.036331 44 -0.213811 0.041126 -0.145756 45 -0.054314 0.004041 -0.067337 46 0.025313 -0.178902 -0.258407 47 0.011283 -0.078727 0.047030 48 -0.181145 0.076117 -0.149464 49 0.000964 0.050345 0.115714 50 -0.003879 -0.027189 0.483632 51 -0.019592 0.020560 0.355222 52 0.004954 -0.037351 0.340436 53 0.020655 0.027574 0.344108 54 0.000376 -0.054452 0.343718 55 0.036505 0.337558 1.005052 56 0.140667 -0.059160 0.218896 57 -0.028946 0.326417 0.959993 58 -0.138270 -0.070316 0.124921 59 -0.004660 0.153908 0.674050 60 -0.005150 -0.133353 0.957330 61 -0.024683 0.091400 0.080302 62 -0.002227 0.099426 -0.199067 63 0.035718 0.082252 0.081001 64 -0.120623 0.077285 -0.074238 65 -0.001196 0.075265 0.068443 66 0.137966 0.069291 -0.073894 67 0.000292 -0.264367 -0.306555 68 -0.002056 0.053807 -0.099581 69 0.119254 -0.310122 -0.338964 70 0.002335 0.230367 -0.193952 71 -0.115488 -0.320359 -0.336626 72 -0.000254 0.237334 -0.206299 73 0.003452 0.006342 -0.036801 74 -0.000050 -0.016467 0.148218 75 0.006378 0.005895 -0.030274 76 0.032190 -0.004408 0.091937 77 -0.004984 0.007292 -0.032760 78 -0.026148 -0.008253 0.081869 79 0.000233 0.053508 0.082884 80 0.000066 -0.032974 0.043095 81 -0.014174 0.070408 0.104107 82 -0.005780 -0.048794 0.071878 83 0.016643 0.072619 0.106544 84 0.007157 -0.051855 0.078663 85 0.001356 -0.014075 0.085741 86 0.020816 0.079577 0.014029 87 -0.001303 -0.000317 0.092701 88 -0.003870 0.078228 0.054469 89 -0.002152 -0.015010 0.096194 90 -0.020019 0.079123 0.019383 91 0.010026 -0.031326 -0.156927 92 0.009490 0.005370 -0.122086 93 -0.000475 -0.048827 -0.184265 94 0.001026 0.009811 -0.124504 95 -0.010442 -0.034730 -0.164832 96 -0.011000 0.011248 -0.118856 97 0.000090 0.033012 0.156947 98 0.001085 0.010412 0.177830 99 -0.001005 0.036007 0.160591 100 -0.004107 0.011746 0.185036 101 0.001482 0.034715 0.160037 102 0.004765 0.011117 0.185593 103 0.002261 -0.011236 0.043228 104 0.002168 -0.027802 0.020200 105 0.000726 -0.013149 0.035715 106 0.001258 -0.026776 0.015047 107 -0.002637 -0.012216 0.037087 108 -0.002252 -0.025890 0.018890 109 -0.001300 -0.169939 -0.165147 110 -0.002690 -0.165819 -0.182007 111 0.001371 -0.168890 -0.165616 112 0.002670 -0.165116 -0.181494 113 -0.001146 -0.167537 -0.166271 114 -0.000901 -0.164456 -0.186166 115 0.001742 0.055305 -0.209011 116 0.000250 0.081916 -0.205468 117 -0.002615 0.054890 -0.207580 118 -0.002208 0.080211 -0.206403 119 0.000563 0.053178 -0.207689 120 0.000091 0.079901 -0.202160 121 0.000270 0.070731 -0.343858 122 0.000611 0.062001 -0.337821 123 0.000041 0.072108 -0.337704 124 0.000273 0.062637 -0.334091 125 -0.000431 0.070136 -0.351741 126 -0.000617 0.060710 -0.349126 127 -0.000025 -0.029249 -0.204756 128 0.000160 -0.030916 -0.206685 129 0.000042 -0.029921 -0.209623 130 -0.000043 -0.031271 -0.208924 131 -0.000002 -0.028119 -0.196456 132 -0.000183 -0.029288 -0.195076 133 -0.434395 -0.064053 -0.166210 134 -0.464534 0.283281 0.167649 ---------------------------------------- Tot -0.553626 0.722333 -0.238846 ---------------------------------------- Max 1.005052 Res 0.163595 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.703789 constrained Stress-tensor-Voigt (kbar): -16.72 -14.87 -6.95 -0.04 -0.15 -0.01 (Free)E + p*V (eV/cell) -118047.5355 Target enthalpy (eV/cell) -118090.0301 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 1.962 0.468 0.036 0.198 0.243 0.147 0.100 0.066 0.138 0.155 0.096 0.067 0.120 0.128 134 1.969 0.474 0.035 0.197 0.242 0.145 0.100 0.067 0.143 0.154 0.097 0.067 0.119 0.128 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.776 1.812 -0.020 1.737 1.787 1.710 -0.097 -0.092 -0.089 0.005 0.006 0.003 0.005 0.009 2 6.784 1.862 -0.036 1.674 1.877 1.670 -0.085 -0.138 -0.071 0.007 0.007 0.005 0.007 0.006 3 6.779 1.847 -0.031 1.597 1.915 1.715 -0.060 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 4 6.755 1.814 -0.019 1.773 1.744 1.670 -0.092 -0.085 -0.077 0.008 0.006 0.004 0.004 0.005 5 6.780 1.849 -0.031 1.598 1.910 1.719 -0.061 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.762 1.816 -0.020 1.778 1.744 1.677 -0.093 -0.085 -0.080 0.008 0.006 0.004 0.004 0.005 7 6.778 1.885 -0.051 1.693 1.826 1.716 -0.101 -0.117 -0.105 0.006 0.006 0.004 0.006 0.009 8 6.795 1.864 -0.040 1.678 1.902 1.669 -0.091 -0.143 -0.073 0.007 0.006 0.004 0.006 0.005 9 6.771 1.811 -0.019 1.731 1.788 1.707 -0.095 -0.092 -0.088 0.005 0.006 0.003 0.005 0.009 10 6.781 1.863 -0.036 1.673 1.873 1.670 -0.085 -0.138 -0.071 0.007 0.007 0.005 0.007 0.006 11 6.787 1.853 -0.034 1.635 1.910 1.697 -0.072 -0.144 -0.086 0.005 0.006 0.004 0.006 0.007 12 6.758 1.753 0.012 1.753 1.734 1.694 -0.067 -0.067 -0.075 0.006 0.005 0.004 0.002 0.004 25 6.795 1.885 -0.052 1.740 1.748 1.759 -0.109 -0.110 -0.101 0.008 0.007 0.008 0.006 0.006 26 6.814 1.861 -0.045 1.736 1.761 1.778 -0.096 -0.107 -0.106 0.006 0.007 0.006 0.008 0.007 27 6.796 1.885 -0.053 1.742 1.749 1.757 -0.109 -0.110 -0.100 0.008 0.007 0.008 0.006 0.006 28 6.811 1.860 -0.044 1.733 1.760 1.777 -0.095 -0.107 -0.106 0.006 0.007 0.005 0.008 0.007 29 6.816 1.862 -0.045 1.774 1.748 1.750 -0.105 -0.106 -0.096 0.007 0.008 0.006 0.007 0.006 30 6.804 1.861 -0.044 1.734 1.748 1.780 -0.098 -0.104 -0.106 0.006 0.007 0.005 0.008 0.006 31 6.791 1.860 -0.040 1.732 1.767 1.739 -0.096 -0.108 -0.095 0.006 0.007 0.005 0.007 0.006 32 6.787 1.875 -0.047 1.761 1.784 1.699 -0.103 -0.111 -0.100 0.007 0.005 0.005 0.005 0.007 33 6.792 1.861 -0.041 1.730 1.768 1.741 -0.094 -0.108 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.790 1.875 -0.048 1.760 1.788 1.699 -0.104 -0.112 -0.100 0.007 0.005 0.005 0.005 0.008 35 6.776 1.863 -0.039 1.715 1.761 1.735 -0.092 -0.106 -0.092 0.006 0.007 0.006 0.007 0.006 36 6.808 1.890 -0.058 1.793 1.790 1.700 -0.117 -0.114 -0.111 0.007 0.006 0.007 0.005 0.008 49 6.832 1.856 -0.045 1.782 1.738 1.780 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.766 1.757 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.826 1.855 -0.044 1.777 1.747 1.770 -0.107 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.824 1.855 -0.042 1.769 1.757 1.766 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 53 6.827 1.855 -0.044 1.778 1.747 1.770 -0.107 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.824 1.855 -0.042 1.770 1.757 1.766 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.799 1.856 -0.039 1.743 1.754 1.757 -0.097 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 56 6.832 1.857 -0.045 1.775 1.753 1.773 -0.107 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.040 1.745 1.752 1.759 -0.098 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 58 6.832 1.857 -0.045 1.776 1.753 1.774 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.813 1.855 -0.041 1.753 1.760 1.763 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.810 1.855 -0.040 1.762 1.752 1.758 -0.102 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.760 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.766 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.224 0.424 0.226 1.976 1.979 1.973 1.990 1.963 0.010 0.006 0.006 0.002 0.006 0.245 0.217 0.202 14 11.190 0.353 0.244 1.974 1.981 1.975 1.974 1.970 0.005 0.004 0.008 0.008 0.006 0.198 0.238 0.253 15 11.224 0.427 0.226 1.975 1.979 1.972 1.991 1.963 0.010 0.006 0.006 0.002 0.006 0.244 0.217 0.201 16 11.192 0.356 0.243 1.974 1.981 1.975 1.974 1.970 0.005 0.004 0.008 0.008 0.006 0.198 0.238 0.252 17 11.166 0.373 0.221 1.978 1.977 1.975 1.983 1.968 0.008 0.007 0.008 0.005 0.007 0.228 0.229 0.200 18 11.223 0.383 0.263 1.973 1.981 1.975 1.973 1.963 0.006 0.003 0.009 0.009 0.005 0.179 0.239 0.261 19 11.202 0.368 0.221 1.974 1.981 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.234 0.233 0.235 20 11.154 0.183 0.343 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.007 0.238 0.224 0.241 21 11.201 0.368 0.222 1.974 1.981 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.233 0.232 0.235 22 11.155 0.186 0.340 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.007 0.238 0.224 0.240 23 11.194 0.380 0.214 1.973 1.982 1.974 1.984 1.971 0.007 0.005 0.007 0.004 0.007 0.230 0.228 0.230 24 11.140 0.459 0.194 1.976 1.986 1.972 1.980 1.969 0.010 0.004 0.003 0.006 0.011 0.209 0.137 0.224 37 11.219 0.362 0.242 1.981 1.980 1.970 1.976 1.977 0.003 0.005 0.007 0.006 0.005 0.229 0.238 0.239 38 11.202 0.396 0.204 1.976 1.978 1.976 1.981 1.977 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.224 39 11.206 0.357 0.237 1.978 1.980 1.974 1.978 1.978 0.004 0.005 0.006 0.005 0.005 0.230 0.234 0.237 40 11.198 0.376 0.215 1.977 1.979 1.975 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.229 0.227 41 11.207 0.357 0.237 1.978 1.980 1.974 1.978 1.978 0.004 0.005 0.006 0.005 0.005 0.231 0.234 0.236 42 11.197 0.378 0.214 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.229 0.227 43 11.236 0.434 0.191 1.975 1.979 1.977 1.980 1.978 0.005 0.005 0.008 0.005 0.006 0.219 0.227 0.245 44 11.206 0.345 0.248 1.979 1.977 1.972 1.981 1.976 0.006 0.005 0.006 0.005 0.005 0.241 0.240 0.222 45 11.212 0.397 0.206 1.977 1.980 1.977 1.978 1.977 0.005 0.004 0.007 0.006 0.005 0.227 0.226 0.240 46 11.220 0.411 0.198 1.977 1.981 1.976 1.982 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.240 0.221 47 11.235 0.432 0.192 1.975 1.979 1.977 1.980 1.978 0.005 0.005 0.008 0.005 0.006 0.219 0.227 0.245 48 11.205 0.341 0.251 1.978 1.977 1.972 1.981 1.976 0.006 0.005 0.006 0.005 0.005 0.241 0.240 0.221 61 11.178 0.341 0.231 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.233 62 11.161 0.319 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.229 0.231 63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.166 0.328 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.232 65 11.174 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 66 11.167 0.329 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.232 67 11.175 0.339 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 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 0.230 0.229 0.230 69 11.178 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.225 70 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.231 71 11.178 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 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 0.228 0.231 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.171 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 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 431 MB siesta: ============================== Begin CG move = 65 ============================== outcoor: Atomic coordinates (fractional): 0.49670198 0.43582641 0.37899993 2 1 O 0.48484021 0.91838446 0.37988140 2 2 O 0.98368333 0.15811016 0.38275197 2 3 O 1.00611318 0.66030167 0.38443026 2 4 O 0.65809438 0.15859271 0.38320589 2 5 O 0.62958184 0.65942737 0.38432370 2 6 O 0.81884217 0.44481318 0.37756101 2 7 O 0.81819983 0.89346483 0.37932384 2 8 O 0.14098089 0.43562844 0.37880948 2 9 O 0.15219806 0.91878025 0.38021103 2 10 O 0.32155440 0.17892826 0.38006204 2 11 O 0.31674609 0.64246037 0.39793754 2 12 O 0.66212027 0.32030683 0.37613524 3 13 Zn 0.64418352 0.84309738 0.36547387 3 14 Zn 0.97431498 0.31979495 0.37618879 3 15 Zn 0.99292031 0.84388473 0.36553998 3 16 Zn 0.31823280 0.33882725 0.36750703 3 17 Zn 0.31834516 0.85800838 0.36557330 3 18 Zn 0.48494003 0.08796733 0.36951530 3 19 Zn 0.64835151 0.52224251 0.34868044 3 20 Zn 0.15788338 0.08836857 0.36979246 3 21 Zn -0.01418862 0.52214870 0.34854328 3 22 Zn 0.81938938 0.06802762 0.37204321 3 23 Zn 0.81789531 0.61455113 0.39347391 3 24 Zn 0.65047157 0.35123408 0.32761752 2 25 O 0.65233940 0.83871328 0.32324413 2 26 O 0.98543523 0.35077289 0.32767941 2 27 O 0.98351678 0.83955518 0.32322169 2 28 O 0.31810359 0.33566375 0.32485072 2 29 O 0.31783277 0.83438507 0.32357673 2 30 O 0.48688256 0.09003922 0.32413381 2 31 O 0.49405426 0.58648766 0.32317008 2 32 O 0.14984299 0.08982295 0.32426850 2 33 O 0.14102930 0.58592554 0.32317033 2 34 O 0.81789874 0.09659751 0.32566198 2 35 O 0.81777914 0.58347037 0.32480979 2 36 O 0.81812667 0.40973472 0.30768338 3 37 Zn 0.81770524 0.93122174 0.30983555 3 38 Zn 0.15879799 0.41456426 0.30863142 3 39 Zn 0.15121157 0.92541040 0.30942188 3 40 Zn 0.47662503 0.41605574 0.30862736 3 41 Zn 0.48462405 0.92277474 0.30944211 3 42 Zn 0.65112556 0.17798212 0.31119734 3 43 Zn 0.65450703 0.68075501 0.30699502 3 44 Zn 0.31824257 0.16651896 0.30951197 3 45 Zn 0.31755558 0.67029286 0.30994076 3 46 Zn 0.98467842 0.17755910 0.31113465 3 47 Zn 0.98496329 0.68118917 0.30707321 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 0.16117298 0.58324761 0.38887087 1 133 Al 0.47509536 0.58305398 0.38871310 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 -4.5065 D Electric field for dipole correction = -0.000000 0.000000 0.001246 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.0344 -118090.0545 -118090.0545 0.0172 -4.0685 Dipole moment in unit cell = 0.0000 -0.0000 -4.8013 D Electric field for dipole correction = -0.000000 0.000000 0.001327 Ry/Bohr/e siesta: 2 -118090.0336 -118090.0314 -118090.0314 0.0038 -4.0479 Dipole moment in unit cell = 0.0000 -0.0000 -4.6887 D Electric field for dipole correction = -0.000000 0.000000 0.001296 Ry/Bohr/e siesta: 3 -118090.0332 -118090.0400 -118090.0400 0.0062 -4.0559 Dipole moment in unit cell = 0.0000 -0.0000 -4.5822 D Electric field for dipole correction = -0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 4 -118090.0336 -118090.0347 -118090.0347 0.0012 -4.0696 Dipole moment in unit cell = 0.0000 -0.0000 -4.5736 D Electric field for dipole correction = -0.000000 0.000000 0.001264 Ry/Bohr/e siesta: 5 -118090.0338 -118090.0347 -118090.0347 0.0010 -4.0704 Dipole moment in unit cell = 0.0000 -0.0000 -4.5763 D Electric field for dipole correction = -0.000000 0.000000 0.001265 Ry/Bohr/e siesta: 6 -118090.0336 -118090.0337 -118090.0337 0.0002 -4.0665 Dipole moment in unit cell = 0.0000 -0.0000 -4.5750 D Electric field for dipole correction = -0.000000 0.000000 0.001265 Ry/Bohr/e siesta: E_KS(eV) = -118090.0336 siesta: Atomic forces (eV/Ang): 1 -0.265209 -0.033697 0.017309 2 -0.074302 -0.150253 -0.034158 3 0.037847 -0.047101 -0.073587 4 -0.092667 -0.042335 -0.059577 5 -0.166940 0.050777 -0.086038 6 0.195863 0.088104 -0.056512 7 -0.037666 0.368639 0.184579 8 0.019027 0.099582 0.070547 9 0.139526 0.071274 0.062027 10 0.108122 -0.189390 -0.105536 11 -0.028241 0.005814 -0.071289 12 0.554728 0.107901 -0.213675 13 0.008479 -0.122354 -0.183884 14 -0.053195 -0.022975 0.204424 15 -0.032053 0.004192 -0.212654 16 0.082570 0.058385 0.180919 17 -0.038050 -0.138889 -0.065396 18 -0.109529 -0.043963 0.137556 19 -0.049566 0.119755 0.175134 20 0.522367 -0.009139 -0.163059 21 0.059880 0.037120 0.082946 22 -0.362398 -0.013104 0.002830 23 0.021732 0.071965 -0.100155 24 0.026814 -0.073689 -0.396971 25 -0.093635 -0.031670 0.040165 26 0.066305 0.037617 -0.028467 27 0.052248 -0.047361 0.006653 28 -0.011595 0.008749 -0.012881 29 0.000267 0.009288 0.098259 30 -0.061498 0.085072 0.094552 31 -0.010151 -0.110083 -0.002369 32 0.039437 0.047930 0.223500 33 -0.006922 0.109597 0.011500 34 0.102287 -0.034927 0.239733 35 -0.002759 -0.143946 -0.116466 36 -0.003663 -0.068192 -0.028700 37 -0.053349 0.209560 0.101319 38 0.006677 0.020171 0.009038 39 -0.098783 0.004229 0.082683 40 -0.000276 -0.112022 0.030501 41 0.088966 0.043426 0.083855 42 -0.039104 0.075080 0.036783 43 0.007091 -0.043634 -0.051643 44 -0.213095 0.008575 -0.145601 45 -0.052654 0.006775 -0.067506 46 0.022410 -0.177126 -0.242734 47 0.005992 -0.074185 0.037789 48 -0.135220 0.044419 -0.151274 49 0.001856 0.054031 0.128156 50 -0.003007 -0.029242 0.496214 51 -0.019924 0.019228 0.333223 52 0.005616 -0.037531 0.343591 53 0.020032 0.025685 0.322285 54 -0.001053 -0.055309 0.345309 55 0.034077 0.340024 1.005894 56 0.144123 -0.059275 0.218227 57 -0.026884 0.328172 0.962251 58 -0.141734 -0.070883 0.126626 59 -0.004469 0.154237 0.676299 60 -0.004785 -0.131867 0.949024 61 -0.025181 0.089801 0.084737 62 -0.002732 0.100303 -0.204494 63 0.038658 0.083223 0.080781 64 -0.118121 0.079284 -0.072618 65 -0.003697 0.075768 0.068574 66 0.135505 0.071886 -0.071956 67 0.000446 -0.266900 -0.309995 68 -0.002003 0.055305 -0.100756 69 0.116912 -0.313518 -0.338913 70 -0.000749 0.232377 -0.194015 71 -0.113088 -0.324192 -0.336609 72 0.002898 0.239066 -0.205839 73 0.003503 0.006621 -0.038094 74 -0.000014 -0.016803 0.147472 75 0.005871 0.005858 -0.030543 76 0.031780 -0.004724 0.092977 77 -0.004575 0.007330 -0.032847 78 -0.025814 -0.008485 0.083102 79 0.000163 0.053849 0.083960 80 0.000028 -0.033334 0.043562 81 -0.013902 0.070995 0.104438 82 -0.005085 -0.049097 0.071080 83 0.016494 0.073333 0.106687 84 0.006473 -0.052070 0.077839 85 0.000930 -0.014584 0.086176 86 0.020144 0.080090 0.014112 87 -0.001232 -0.000903 0.092572 88 -0.003804 0.078638 0.054014 89 -0.001797 -0.015481 0.096783 90 -0.019409 0.079627 0.019566 91 0.009697 -0.031548 -0.157464 92 0.009065 0.005393 -0.122094 93 -0.000541 -0.048558 -0.184371 94 0.000995 0.010011 -0.123849 95 -0.010055 -0.034921 -0.165307 96 -0.010547 0.011327 -0.118843 97 0.000072 0.033195 0.156979 98 0.001055 0.010327 0.178063 99 -0.000913 0.036165 0.160463 100 -0.004001 0.011628 0.185012 101 0.001387 0.034868 0.159857 102 0.004664 0.010992 0.185536 103 0.002280 -0.011276 0.043179 104 0.002177 -0.027891 0.019949 105 0.000624 -0.013130 0.035872 106 0.001170 -0.026844 0.014929 107 -0.002556 -0.012209 0.037292 108 -0.002159 -0.025950 0.018806 109 -0.001217 -0.169993 -0.165150 110 -0.002568 -0.165747 -0.182162 111 0.001306 -0.168940 -0.165637 112 0.002565 -0.165033 -0.181663 113 -0.001161 -0.167628 -0.166210 114 -0.000910 -0.164443 -0.186200 115 0.001643 0.055199 -0.209058 116 0.000179 0.082040 -0.205434 117 -0.002527 0.054782 -0.207610 118 -0.002149 0.080335 -0.206358 119 0.000576 0.053074 -0.207805 120 0.000098 0.080076 -0.202245 121 0.000251 0.070855 -0.343498 122 0.000575 0.062009 -0.337441 123 0.000051 0.072196 -0.337371 124 0.000273 0.062649 -0.333743 125 -0.000403 0.070246 -0.351387 126 -0.000581 0.060725 -0.348746 127 -0.000026 -0.029308 -0.205207 128 0.000158 -0.030981 -0.207132 129 0.000042 -0.029983 -0.210072 130 -0.000043 -0.031338 -0.209368 131 -0.000001 -0.028178 -0.196907 132 -0.000180 -0.029352 -0.195523 133 -0.337234 -0.028431 -0.156357 134 -0.338711 0.250274 0.125793 ---------------------------------------- Tot -0.559016 0.761180 -0.345164 ---------------------------------------- Max 1.005894 Res 0.158872 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.554728 constrained Stress-tensor-Voigt (kbar): -16.75 -14.92 -6.99 0.01 -0.17 -0.01 (Free)E + p*V (eV/cell) -118047.3879 Target enthalpy (eV/cell) -118090.0336 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 1.961 0.468 0.036 0.198 0.243 0.147 0.100 0.066 0.138 0.154 0.096 0.067 0.120 0.128 134 1.967 0.474 0.035 0.197 0.242 0.146 0.100 0.067 0.142 0.154 0.096 0.067 0.119 0.128 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.775 1.812 -0.020 1.737 1.786 1.710 -0.097 -0.092 -0.089 0.005 0.006 0.003 0.005 0.009 2 6.785 1.861 -0.036 1.675 1.878 1.670 -0.085 -0.138 -0.071 0.007 0.007 0.005 0.007 0.006 3 6.780 1.847 -0.031 1.598 1.915 1.715 -0.061 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 4 6.756 1.815 -0.019 1.773 1.744 1.671 -0.092 -0.085 -0.078 0.008 0.006 0.004 0.004 0.005 5 6.780 1.848 -0.031 1.598 1.910 1.719 -0.061 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.761 1.816 -0.020 1.777 1.744 1.675 -0.093 -0.085 -0.079 0.008 0.006 0.004 0.004 0.005 7 6.778 1.885 -0.051 1.692 1.828 1.715 -0.100 -0.117 -0.105 0.006 0.006 0.004 0.006 0.009 8 6.795 1.864 -0.040 1.678 1.902 1.668 -0.091 -0.143 -0.073 0.007 0.006 0.004 0.006 0.005 9 6.772 1.811 -0.019 1.732 1.787 1.708 -0.095 -0.092 -0.088 0.005 0.006 0.003 0.005 0.009 10 6.782 1.863 -0.036 1.674 1.874 1.670 -0.085 -0.138 -0.071 0.007 0.007 0.005 0.007 0.006 11 6.787 1.852 -0.034 1.635 1.911 1.697 -0.072 -0.144 -0.086 0.005 0.006 0.004 0.006 0.007 12 6.759 1.753 0.012 1.754 1.735 1.695 -0.067 -0.067 -0.075 0.006 0.005 0.004 0.002 0.004 25 6.795 1.885 -0.053 1.740 1.749 1.759 -0.109 -0.110 -0.101 0.008 0.007 0.008 0.006 0.006 26 6.814 1.861 -0.045 1.736 1.761 1.777 -0.096 -0.107 -0.106 0.006 0.007 0.006 0.008 0.007 27 6.796 1.885 -0.053 1.741 1.749 1.758 -0.109 -0.110 -0.100 0.008 0.007 0.008 0.006 0.006 28 6.811 1.860 -0.044 1.734 1.760 1.777 -0.095 -0.107 -0.106 0.006 0.007 0.005 0.008 0.007 29 6.816 1.862 -0.045 1.774 1.748 1.749 -0.105 -0.106 -0.096 0.007 0.008 0.006 0.007 0.006 30 6.804 1.861 -0.044 1.734 1.747 1.780 -0.098 -0.104 -0.106 0.006 0.007 0.005 0.008 0.006 31 6.791 1.860 -0.040 1.732 1.767 1.739 -0.096 -0.108 -0.095 0.006 0.007 0.005 0.007 0.006 32 6.787 1.874 -0.047 1.760 1.785 1.699 -0.103 -0.111 -0.100 0.007 0.005 0.005 0.005 0.007 33 6.792 1.860 -0.041 1.730 1.768 1.741 -0.095 -0.108 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.790 1.875 -0.048 1.760 1.789 1.699 -0.104 -0.112 -0.100 0.007 0.005 0.005 0.005 0.008 35 6.777 1.863 -0.039 1.715 1.761 1.735 -0.092 -0.106 -0.092 0.006 0.007 0.006 0.007 0.006 36 6.808 1.890 -0.058 1.792 1.790 1.701 -0.117 -0.114 -0.111 0.007 0.006 0.007 0.005 0.008 49 6.832 1.856 -0.045 1.782 1.738 1.780 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.766 1.757 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.826 1.855 -0.044 1.778 1.747 1.770 -0.107 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.824 1.855 -0.042 1.769 1.757 1.766 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.007 53 6.827 1.855 -0.044 1.778 1.747 1.770 -0.107 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.824 1.855 -0.042 1.770 1.756 1.766 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.799 1.856 -0.039 1.743 1.754 1.757 -0.097 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 56 6.831 1.857 -0.045 1.775 1.753 1.773 -0.107 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.039 1.744 1.752 1.759 -0.098 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 58 6.832 1.857 -0.045 1.776 1.753 1.774 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.813 1.855 -0.041 1.753 1.760 1.763 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.811 1.855 -0.041 1.762 1.752 1.758 -0.102 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.760 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.106 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.766 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 1.787 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.224 0.425 0.226 1.976 1.979 1.973 1.990 1.963 0.010 0.006 0.006 0.002 0.006 0.245 0.217 0.202 14 11.190 0.353 0.244 1.974 1.981 1.975 1.974 1.970 0.005 0.004 0.008 0.008 0.006 0.198 0.238 0.252 15 11.224 0.427 0.226 1.975 1.979 1.972 1.991 1.963 0.010 0.006 0.006 0.002 0.006 0.244 0.216 0.201 16 11.191 0.356 0.243 1.974 1.981 1.975 1.974 1.970 0.005 0.004 0.008 0.008 0.006 0.198 0.238 0.252 17 11.166 0.373 0.221 1.978 1.977 1.975 1.983 1.968 0.008 0.007 0.008 0.005 0.007 0.228 0.229 0.200 18 11.222 0.382 0.264 1.973 1.981 1.975 1.973 1.963 0.006 0.003 0.009 0.009 0.004 0.179 0.239 0.261 19 11.201 0.367 0.221 1.974 1.981 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.234 0.233 0.235 20 11.154 0.182 0.343 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.007 0.238 0.224 0.241 21 11.200 0.367 0.222 1.974 1.981 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.233 0.232 0.235 22 11.154 0.185 0.341 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.007 0.238 0.224 0.240 23 11.194 0.380 0.214 1.973 1.982 1.974 1.984 1.971 0.007 0.005 0.007 0.004 0.007 0.230 0.228 0.230 24 11.141 0.458 0.195 1.976 1.986 1.972 1.980 1.969 0.010 0.003 0.003 0.006 0.011 0.209 0.137 0.224 37 11.219 0.363 0.242 1.981 1.980 1.970 1.976 1.977 0.003 0.005 0.007 0.006 0.005 0.229 0.238 0.239 38 11.202 0.396 0.204 1.976 1.978 1.976 1.981 1.977 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.224 39 11.206 0.356 0.237 1.978 1.980 1.974 1.978 1.978 0.004 0.005 0.006 0.005 0.005 0.230 0.234 0.237 40 11.198 0.376 0.215 1.977 1.979 1.975 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.229 0.227 41 11.207 0.356 0.237 1.978 1.980 1.973 1.978 1.978 0.004 0.005 0.006 0.005 0.005 0.231 0.234 0.236 42 11.197 0.378 0.214 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.229 0.227 43 11.236 0.433 0.192 1.975 1.979 1.977 1.980 1.978 0.005 0.005 0.008 0.005 0.006 0.219 0.227 0.245 44 11.206 0.344 0.248 1.979 1.977 1.972 1.981 1.976 0.006 0.005 0.006 0.005 0.005 0.241 0.240 0.222 45 11.212 0.397 0.206 1.977 1.980 1.977 1.978 1.977 0.005 0.004 0.007 0.006 0.005 0.227 0.226 0.240 46 11.221 0.412 0.197 1.977 1.981 1.976 1.982 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.240 0.221 47 11.235 0.432 0.192 1.975 1.979 1.977 1.980 1.978 0.005 0.005 0.008 0.005 0.006 0.219 0.227 0.245 48 11.205 0.341 0.251 1.978 1.977 1.972 1.981 1.976 0.006 0.005 0.006 0.005 0.005 0.241 0.240 0.221 61 11.177 0.341 0.230 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.233 62 11.161 0.319 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.229 0.231 63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.233 64 11.166 0.328 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.232 65 11.174 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 66 11.167 0.328 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.228 0.229 0.232 67 11.175 0.339 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 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 0.230 0.229 0.230 69 11.178 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.225 70 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.231 71 11.178 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 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 0.228 0.231 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.321 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 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 0.0266 * Maximum dynamic memory allocated = 431 MB siesta: ============================== Begin CG move = 66 ============================== outcoor: Atomic coordinates (fractional): 0.49706489 0.43484201 0.37893046 2 1 O 0.48448674 0.91703081 0.37994741 2 2 O 0.98384099 0.15870027 0.38276622 2 3 O 1.00554757 0.65985897 0.38448308 2 4 O 0.65813331 0.15902528 0.38330742 2 5 O 0.62991475 0.65946642 0.38445281 2 6 O 0.81769286 0.44812932 0.37761285 2 7 O 0.81872963 0.89349950 0.37928877 2 8 O 0.14078811 0.43518169 0.37875339 2 9 O 0.15201571 0.91786745 0.38025660 2 10 O 0.32137831 0.17913302 0.38006715 2 11 O 0.31830177 0.64544404 0.39677627 2 12 O 0.66213402 0.32009929 0.37557031 3 13 Zn 0.64427783 0.84214562 0.36536523 3 14 Zn 0.97301947 0.32039374 0.37594406 3 15 Zn 0.99232710 0.84321347 0.36545235 3 16 Zn 0.31788051 0.33874593 0.36741905 3 17 Zn 0.31835096 0.85630293 0.36581760 3 18 Zn 0.48485794 0.08812893 0.36967525 3 19 Zn 0.65388572 0.52340897 0.34871312 3 20 Zn 0.15806461 0.08847888 0.36985889 3 21 Zn -0.01915022 0.52300146 0.34874131 3 22 Zn 0.81943018 0.06777510 0.37192538 3 23 Zn 0.81831336 0.61479309 0.39407796 3 24 Zn 0.64959884 0.35036976 0.32767573 2 25 O 0.65244237 0.83891929 0.32305691 2 26 O 0.98602058 0.35041386 0.32758020 2 27 O 0.98330792 0.83990179 0.32305658 2 28 O 0.31837305 0.33485473 0.32500144 2 29 O 0.31786788 0.83394254 0.32354457 2 30 O 0.48645412 0.08981337 0.32415589 2 31 O 0.49334558 0.58656762 0.32386464 2 32 O 0.14965159 0.09001770 0.32425565 2 33 O 0.14201714 0.58585716 0.32391670 2 34 O 0.81844173 0.09631505 0.32571989 2 35 O 0.81798758 0.58220562 0.32404617 2 36 O 0.81768122 0.40812932 0.30765241 3 37 Zn 0.81771966 0.93136679 0.30954462 3 38 Zn 0.15772491 0.41460312 0.30903933 3 39 Zn 0.15155343 0.92524028 0.30942836 3 40 Zn 0.47704949 0.41690140 0.30902367 3 41 Zn 0.48412466 0.92270452 0.30948205 3 42 Zn 0.65135603 0.17713519 0.31098795 3 43 Zn 0.65194192 0.67996142 0.30684683 3 44 Zn 0.31799566 0.16750399 0.30943986 3 45 Zn 0.31733482 0.66926481 0.30996512 3 46 Zn 0.98475022 0.17682616 0.31103558 3 47 Zn 0.98683195 0.68065114 0.30690068 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 0.16118435 0.58343246 0.38801923 1 133 Al 0.47410166 0.58367489 0.38796346 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: 67 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -5.2569 D Electric field for dipole correction = -0.000000 0.000000 0.001453 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.1072 -118089.9776 -118089.9776 0.0201 -4.0451 Dipole moment in unit cell = 0.0000 -0.0000 -2.9544 D Electric field for dipole correction = -0.000000 0.000000 0.000817 Ry/Bohr/e siesta: 2 -118090.1995 -118090.0669 -118090.0669 0.0274 -4.2028 Dipole moment in unit cell = 0.0000 -0.0000 -4.1772 D Electric field for dipole correction = -0.000000 0.000000 0.001155 Ry/Bohr/e siesta: 3 -118090.1052 -118090.0354 -118090.0354 0.0115 -4.1281 Dipole moment in unit cell = 0.0000 -0.0000 -4.3655 D Electric field for dipole correction = -0.000000 0.000000 0.001207 Ry/Bohr/e siesta: 4 -118090.0986 -118090.0436 -118090.0436 0.0094 -4.1028 Dipole moment in unit cell = 0.0000 -0.0000 -4.7555 D Electric field for dipole correction = -0.000000 0.000000 0.001314 Ry/Bohr/e siesta: 5 -118090.0945 -118090.0708 -118090.0708 0.0048 -4.0437 Dipole moment in unit cell = 0.0000 -0.0000 -4.7166 D Electric field for dipole correction = -0.000000 0.000000 0.001304 Ry/Bohr/e siesta: 6 -118090.0921 -118090.0813 -118090.0813 0.0017 -4.0693 Dipole moment in unit cell = 0.0000 -0.0000 -4.7498 D Electric field for dipole correction = -0.000000 0.000000 0.001313 Ry/Bohr/e siesta: 7 -118090.0919 -118090.0836 -118090.0836 0.0018 -4.0701 Dipole moment in unit cell = 0.0000 -0.0000 -4.7600 D Electric field for dipole correction = -0.000000 0.000000 0.001316 Ry/Bohr/e siesta: 8 -118090.0913 -118090.0870 -118090.0870 0.0007 -4.0679 Dipole moment in unit cell = 0.0000 -0.0000 -4.7586 D Electric field for dipole correction = -0.000000 0.000000 0.001315 Ry/Bohr/e siesta: 9 -118090.0912 -118090.0871 -118090.0871 0.0007 -4.0678 Dipole moment in unit cell = 0.0000 -0.0000 -4.7535 D Electric field for dipole correction = -0.000000 0.000000 0.001314 Ry/Bohr/e siesta: 10 -118090.0913 -118090.0892 -118090.0892 0.0003 -4.0665 Dipole moment in unit cell = 0.0000 -0.0000 -4.7535 D Electric field for dipole correction = -0.000000 0.000000 0.001314 Ry/Bohr/e siesta: E_KS(eV) = -118090.0892 siesta: Atomic forces (eV/Ang): 1 -0.328375 0.169767 0.030828 2 0.071865 0.001871 -0.079522 3 -0.043236 -0.013082 -0.105915 4 -0.096873 0.020824 -0.110840 5 -0.093471 -0.019522 -0.095162 6 0.251662 0.070264 -0.120528 7 0.073925 0.067571 0.030134 8 -0.171759 0.078037 0.059475 9 0.111196 0.042246 0.059639 10 0.063225 -0.109074 -0.174665 11 -0.010678 -0.057774 -0.046869 12 -0.219769 -0.020791 -0.259255 13 -0.098658 -0.062548 0.001050 14 -0.032271 -0.065655 0.270887 15 0.139754 -0.134877 -0.091495 16 0.228707 0.044457 0.173206 17 0.033370 -0.100979 0.037798 18 -0.172896 0.107363 0.013574 19 -0.042534 -0.046233 0.138472 20 -0.042973 -0.145044 -0.050297 21 0.035352 -0.100292 0.064458 22 0.062977 -0.098014 -0.098185 23 0.010844 0.150982 -0.008894 24 -0.160068 0.081745 -0.074500 25 0.068102 -0.019191 0.063434 26 0.078182 -0.094326 -0.034793 27 -0.144464 -0.048112 0.109548 28 0.000771 -0.141106 -0.032783 29 -0.059105 0.188959 -0.034766 30 -0.079179 0.023092 0.109935 31 0.024534 -0.055177 -0.026242 32 0.126856 0.028138 0.229960 33 0.051305 0.070605 -0.001027 34 -0.058708 -0.047581 0.236191 35 -0.086163 -0.120225 -0.147540 36 -0.008762 0.013378 -0.013327 37 0.010548 0.059148 0.017409 38 -0.002825 -0.028554 0.162619 39 0.046424 0.008962 -0.042370 40 -0.012607 -0.095798 0.066923 41 -0.003619 0.090294 -0.046977 42 -0.011530 0.086336 0.046733 43 -0.064928 -0.137760 0.023240 44 -0.115297 0.254216 -0.040311 45 0.004218 -0.021792 -0.009160 46 0.047109 0.001240 -0.212373 47 0.019043 -0.113802 0.050118 48 -0.206186 0.210523 0.033773 49 -0.004326 0.038875 0.114243 50 -0.003517 -0.024711 0.400138 51 -0.021762 0.037528 0.480010 52 0.000202 -0.042220 0.321312 53 0.027516 0.046916 0.470867 54 0.004705 -0.058564 0.326654 55 0.047953 0.330728 0.997523 56 0.124846 -0.073318 0.170180 57 -0.040643 0.320011 0.946130 58 -0.122321 -0.082269 0.073985 59 -0.004267 0.155803 0.647185 60 -0.005336 -0.149302 0.971424 61 -0.016806 0.093601 0.062943 62 -0.003881 0.082924 -0.189690 63 0.020564 0.070169 0.085366 64 -0.129988 0.050386 -0.100887 65 0.006095 0.069807 0.072644 66 0.148013 0.038230 -0.095080 67 -0.001817 -0.252314 -0.281011 68 0.000959 0.071613 -0.090817 69 0.131957 -0.302328 -0.332952 70 0.014345 0.247228 -0.195412 71 -0.127405 -0.305246 -0.335750 72 -0.014774 0.253031 -0.202582 73 0.002231 0.005618 -0.033953 74 0.000081 -0.012821 0.157293 75 0.009152 0.006996 -0.031497 76 0.033391 -0.000843 0.092004 77 -0.006549 0.006933 -0.035524 78 -0.027598 -0.004133 0.082447 79 0.000850 0.054161 0.077216 80 -0.000350 -0.035996 0.041091 81 -0.016313 0.070418 0.100993 82 -0.008661 -0.051866 0.075513 83 0.017894 0.071250 0.105860 84 0.010373 -0.054704 0.081117 85 0.003338 -0.013173 0.085704 86 0.023770 0.079869 0.009880 87 -0.001874 0.000872 0.094295 88 -0.003726 0.078911 0.052738 89 -0.003569 -0.014693 0.093947 90 -0.023075 0.079698 0.015685 91 0.011362 -0.033534 -0.154904 92 0.011419 0.007150 -0.121153 93 0.000303 -0.052990 -0.184680 94 0.000743 0.010558 -0.126317 95 -0.012544 -0.036440 -0.163244 96 -0.012650 0.012283 -0.117610 97 0.000206 0.032685 0.155920 98 0.001068 0.010330 0.177624 99 -0.001507 0.035774 0.160213 100 -0.004763 0.011750 0.186285 101 0.001892 0.034573 0.159921 102 0.005418 0.011033 0.186739 103 0.002145 -0.010395 0.043964 104 0.002163 -0.028218 0.020943 105 0.001242 -0.012719 0.035312 106 0.001668 -0.027207 0.015231 107 -0.003052 -0.011702 0.036566 108 -0.002690 -0.026438 0.018963 109 -0.001670 -0.169541 -0.164982 110 -0.003236 -0.166278 -0.182220 111 0.001650 -0.168506 -0.165331 112 0.003231 -0.165636 -0.181749 113 -0.001053 -0.166997 -0.166374 114 -0.000916 -0.164640 -0.187051 115 0.002212 0.055033 -0.208949 116 0.000585 0.082265 -0.205859 117 -0.003035 0.054670 -0.207678 118 -0.002499 0.080515 -0.206739 119 0.000514 0.052964 -0.207306 120 0.000044 0.079950 -0.202008 121 0.000380 0.070821 -0.343638 122 0.000737 0.062051 -0.337397 123 0.000025 0.072288 -0.337371 124 0.000281 0.062611 -0.333568 125 -0.000495 0.070220 -0.351528 126 -0.000778 0.060736 -0.348721 127 -0.000016 -0.029288 -0.205174 128 0.000185 -0.030993 -0.207077 129 0.000039 -0.029921 -0.210032 130 -0.000042 -0.031334 -0.209303 131 -0.000008 -0.028161 -0.196875 132 -0.000208 -0.029370 -0.195468 133 0.106886 0.141468 -0.055522 134 0.125145 -0.096053 -0.091114 ---------------------------------------- Tot -0.536903 0.451149 0.073578 ---------------------------------------- Max 0.997523 Res 0.150859 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.328375 constrained Stress-tensor-Voigt (kbar): -16.69 -14.62 -6.69 0.09 -0.14 0.14 (Free)E + p*V (eV/cell) -118048.1827 Target enthalpy (eV/cell) -118090.0892 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 1.975 0.477 0.035 0.196 0.245 0.144 0.102 0.065 0.143 0.156 0.099 0.066 0.119 0.129 134 1.974 0.473 0.035 0.196 0.245 0.144 0.102 0.065 0.141 0.156 0.099 0.066 0.120 0.130 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.767 1.808 -0.017 1.727 1.790 1.704 -0.093 -0.092 -0.087 0.005 0.006 0.003 0.005 0.009 2 6.783 1.861 -0.036 1.675 1.876 1.669 -0.086 -0.138 -0.070 0.007 0.007 0.005 0.007 0.006 3 6.777 1.848 -0.030 1.595 1.914 1.715 -0.060 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 4 6.758 1.814 -0.019 1.775 1.743 1.674 -0.092 -0.085 -0.078 0.008 0.006 0.004 0.004 0.005 5 6.778 1.849 -0.031 1.597 1.908 1.718 -0.060 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.759 1.813 -0.019 1.777 1.743 1.676 -0.093 -0.085 -0.080 0.008 0.006 0.004 0.004 0.005 7 6.782 1.886 -0.053 1.700 1.819 1.723 -0.103 -0.116 -0.107 0.006 0.006 0.005 0.006 0.009 8 6.795 1.864 -0.040 1.677 1.900 1.670 -0.090 -0.143 -0.073 0.007 0.006 0.004 0.006 0.005 9 6.769 1.810 -0.018 1.731 1.789 1.703 -0.095 -0.092 -0.087 0.005 0.006 0.003 0.005 0.009 10 6.780 1.863 -0.036 1.673 1.873 1.670 -0.085 -0.138 -0.071 0.007 0.007 0.005 0.007 0.006 11 6.788 1.852 -0.034 1.637 1.911 1.696 -0.072 -0.144 -0.085 0.005 0.006 0.004 0.006 0.007 12 6.757 1.757 0.011 1.749 1.735 1.693 -0.068 -0.067 -0.073 0.006 0.005 0.004 0.002 0.004 25 6.795 1.884 -0.052 1.743 1.746 1.757 -0.109 -0.109 -0.100 0.008 0.007 0.008 0.006 0.006 26 6.811 1.860 -0.045 1.734 1.760 1.777 -0.096 -0.107 -0.106 0.006 0.007 0.005 0.008 0.007 27 6.796 1.885 -0.053 1.745 1.749 1.754 -0.109 -0.110 -0.099 0.008 0.007 0.008 0.006 0.006 28 6.809 1.860 -0.044 1.731 1.760 1.776 -0.095 -0.107 -0.106 0.006 0.007 0.005 0.008 0.007 29 6.817 1.862 -0.045 1.773 1.749 1.752 -0.105 -0.106 -0.097 0.007 0.008 0.006 0.008 0.006 30 6.802 1.861 -0.043 1.732 1.748 1.777 -0.097 -0.104 -0.105 0.006 0.007 0.005 0.008 0.006 31 6.788 1.860 -0.040 1.731 1.765 1.738 -0.095 -0.107 -0.094 0.006 0.007 0.005 0.007 0.006 32 6.784 1.877 -0.048 1.760 1.780 1.696 -0.102 -0.110 -0.099 0.007 0.005 0.005 0.005 0.007 33 6.791 1.861 -0.041 1.730 1.767 1.741 -0.094 -0.108 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.784 1.877 -0.048 1.760 1.781 1.696 -0.103 -0.110 -0.099 0.007 0.005 0.005 0.005 0.007 35 6.776 1.863 -0.039 1.717 1.758 1.735 -0.092 -0.106 -0.092 0.006 0.007 0.006 0.007 0.006 36 6.812 1.890 -0.059 1.796 1.791 1.704 -0.118 -0.114 -0.111 0.008 0.006 0.007 0.005 0.009 49 6.832 1.856 -0.045 1.782 1.739 1.780 -0.108 -0.098 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.767 1.758 1.765 -0.106 -0.105 -0.104 0.007 0.008 0.006 0.008 0.007 51 6.823 1.855 -0.043 1.775 1.746 1.768 -0.106 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.824 1.855 -0.042 1.769 1.758 1.765 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.824 1.855 -0.043 1.775 1.746 1.768 -0.106 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.824 1.855 -0.042 1.769 1.758 1.765 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.800 1.856 -0.040 1.744 1.753 1.758 -0.098 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 56 6.833 1.857 -0.045 1.777 1.753 1.774 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.040 1.745 1.752 1.759 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.833 1.857 -0.045 1.778 1.752 1.775 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.813 1.855 -0.041 1.753 1.760 1.763 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.810 1.855 -0.041 1.762 1.751 1.757 -0.102 -0.107 -0.100 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.760 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.225 0.422 0.227 1.976 1.978 1.973 1.990 1.963 0.010 0.006 0.006 0.002 0.006 0.245 0.218 0.202 14 11.193 0.359 0.241 1.974 1.981 1.975 1.974 1.970 0.005 0.004 0.008 0.008 0.006 0.198 0.238 0.253 15 11.229 0.431 0.225 1.976 1.979 1.973 1.991 1.963 0.010 0.006 0.006 0.002 0.006 0.245 0.217 0.201 16 11.193 0.357 0.242 1.974 1.981 1.975 1.974 1.970 0.005 0.004 0.008 0.008 0.006 0.197 0.238 0.253 17 11.162 0.367 0.224 1.977 1.976 1.975 1.983 1.968 0.008 0.007 0.008 0.005 0.007 0.228 0.230 0.200 18 11.220 0.381 0.262 1.972 1.981 1.975 1.973 1.963 0.006 0.004 0.009 0.009 0.005 0.180 0.239 0.261 19 11.203 0.373 0.218 1.974 1.981 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.233 0.232 0.234 20 11.155 0.182 0.344 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.007 0.239 0.226 0.240 21 11.201 0.371 0.220 1.973 1.981 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.233 0.231 0.235 22 11.155 0.183 0.343 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.007 0.239 0.225 0.240 23 11.195 0.381 0.213 1.973 1.982 1.974 1.984 1.971 0.007 0.005 0.007 0.004 0.007 0.230 0.227 0.230 24 11.133 0.451 0.196 1.976 1.985 1.972 1.980 1.970 0.010 0.004 0.003 0.006 0.011 0.208 0.136 0.225 37 11.220 0.360 0.244 1.981 1.980 1.970 1.976 1.977 0.003 0.004 0.007 0.006 0.005 0.229 0.239 0.239 38 11.200 0.392 0.205 1.976 1.978 1.975 1.981 1.977 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.225 39 11.208 0.362 0.233 1.978 1.980 1.974 1.978 1.978 0.004 0.005 0.007 0.005 0.005 0.230 0.233 0.237 40 11.199 0.378 0.214 1.977 1.979 1.975 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.229 0.227 41 11.208 0.362 0.233 1.977 1.980 1.974 1.978 1.978 0.004 0.005 0.007 0.005 0.005 0.231 0.233 0.236 42 11.198 0.378 0.213 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.236 0.228 0.227 43 11.238 0.436 0.191 1.975 1.979 1.977 1.980 1.978 0.005 0.005 0.008 0.005 0.006 0.219 0.227 0.246 44 11.208 0.347 0.248 1.979 1.977 1.971 1.981 1.976 0.006 0.005 0.006 0.005 0.005 0.241 0.240 0.221 45 11.211 0.396 0.206 1.977 1.979 1.977 1.978 1.977 0.005 0.004 0.007 0.005 0.005 0.228 0.226 0.240 46 11.221 0.409 0.199 1.977 1.980 1.976 1.982 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.240 0.221 47 11.234 0.429 0.194 1.975 1.979 1.977 1.980 1.978 0.005 0.005 0.008 0.006 0.006 0.219 0.228 0.246 48 11.207 0.346 0.249 1.978 1.977 1.971 1.981 1.976 0.006 0.005 0.006 0.005 0.005 0.241 0.240 0.220 61 11.178 0.340 0.231 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.233 62 11.159 0.318 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.229 0.231 63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.168 0.329 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.232 65 11.173 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 66 11.168 0.329 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.232 67 11.175 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 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 0.230 0.229 0.230 69 11.179 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.225 70 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.230 0.231 71 11.178 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.225 72 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 0.228 0.230 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.171 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 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 433 MB siesta: ============================== Begin CG move = 67 ============================== outcoor: Atomic coordinates (fractional): 0.49705376 0.43487219 0.37893259 2 1 O 0.48449758 0.91707230 0.37994539 2 2 O 0.98383616 0.15868218 0.38276578 2 3 O 1.00556491 0.65987254 0.38448146 2 4 O 0.65813212 0.15901202 0.38330431 2 5 O 0.62990455 0.65946522 0.38444885 2 6 O 0.81772809 0.44802767 0.37761126 2 7 O 0.81871339 0.89349844 0.37928984 2 8 O 0.14079402 0.43519538 0.37875511 2 9 O 0.15202130 0.91789543 0.38025520 2 10 O 0.32138371 0.17912675 0.38006700 2 11 O 0.31825409 0.64535258 0.39681187 2 12 O 0.66213360 0.32010565 0.37558763 3 13 Zn 0.64427494 0.84217480 0.36536856 3 14 Zn 0.97305918 0.32037538 0.37595157 3 15 Zn 0.99234529 0.84323405 0.36545503 3 16 Zn 0.31789131 0.33874842 0.36742175 3 17 Zn 0.31835079 0.85635521 0.36581011 3 18 Zn 0.48486046 0.08812398 0.36967035 3 19 Zn 0.65371608 0.52337321 0.34871212 3 20 Zn 0.15805906 0.08847550 0.36985685 3 21 Zn -0.01899814 0.52297532 0.34873524 3 22 Zn 0.81942892 0.06778284 0.37192899 3 23 Zn 0.81830055 0.61478568 0.39405944 3 24 Zn 0.64962559 0.35039625 0.32767395 2 25 O 0.65243921 0.83891297 0.32306265 2 26 O 0.98600264 0.35042487 0.32758324 2 27 O 0.98331433 0.83989117 0.32306165 2 28 O 0.31836479 0.33487953 0.32499682 2 29 O 0.31786680 0.83395610 0.32354556 2 30 O 0.48646725 0.08982029 0.32415522 2 31 O 0.49336731 0.58656517 0.32384335 2 32 O 0.14965746 0.09001173 0.32425605 2 33 O 0.14198686 0.58585926 0.32389383 2 34 O 0.81842508 0.09632370 0.32571811 2 35 O 0.81798119 0.58224439 0.32406958 2 36 O 0.81769487 0.40817853 0.30765336 3 37 Zn 0.81771922 0.93136234 0.30955354 3 38 Zn 0.15775780 0.41460192 0.30902683 3 39 Zn 0.15154295 0.92524549 0.30942816 3 40 Zn 0.47703648 0.41687548 0.30901152 3 41 Zn 0.48413997 0.92270667 0.30948083 3 42 Zn 0.65134896 0.17716115 0.31099437 3 43 Zn 0.65202055 0.67998574 0.30685137 3 44 Zn 0.31800323 0.16747379 0.30944207 3 45 Zn 0.31734159 0.66929633 0.30996437 3 46 Zn 0.98474802 0.17684863 0.31103861 3 47 Zn 0.98677467 0.68066764 0.30690597 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 0.16118400 0.58342679 0.38804534 1 133 Al 0.47413212 0.58365586 0.38798644 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: 68 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.7259 D Electric field for dipole correction = -0.000000 0.000000 0.001306 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.0915 -118090.0916 -118090.0916 0.0007 -4.0679 Dipole moment in unit cell = 0.0000 -0.0000 -4.8348 D Electric field for dipole correction = -0.000000 0.000000 0.001336 Ry/Bohr/e siesta: 2 -118090.0910 -118090.0907 -118090.0907 0.0013 -4.0593 Dipole moment in unit cell = 0.0000 -0.0000 -4.7646 D Electric field for dipole correction = -0.000000 0.000000 0.001317 Ry/Bohr/e siesta: 3 -118090.0912 -118090.0913 -118090.0913 0.0004 -4.0649 Dipole moment in unit cell = 0.0000 -0.0000 -4.7519 D Electric field for dipole correction = -0.000000 0.000000 0.001313 Ry/Bohr/e siesta: E_KS(eV) = -118090.0914 siesta: Atomic forces (eV/Ang): 1 -0.326606 0.164110 0.031868 2 0.067364 -0.002162 -0.078854 3 -0.040766 -0.014153 -0.105698 4 -0.097104 0.019015 -0.107566 5 -0.095563 -0.017045 -0.095517 6 0.250344 0.070233 -0.117133 7 0.070621 0.076866 0.033044 8 -0.166020 0.078944 0.059055 9 0.113051 0.043815 0.061394 10 0.064261 -0.110976 -0.173541 11 -0.011267 -0.055756 -0.048400 12 -0.195755 -0.016741 -0.261427 13 -0.095176 -0.064128 -0.001214 14 -0.033344 -0.064559 0.270001 15 0.134613 -0.131432 -0.094754 16 0.225314 0.044668 0.174057 17 0.031142 -0.102343 0.035441 18 -0.170854 0.101591 0.018461 19 -0.044916 -0.039822 0.141120 20 -0.036372 -0.140473 -0.052665 21 0.036606 -0.096409 0.065777 22 0.056805 -0.098472 -0.090526 23 0.009895 0.148777 -0.011308 24 -0.156220 0.076649 -0.080934 25 0.063102 -0.019154 0.062511 26 0.078346 -0.090523 -0.035152 27 -0.138544 -0.047631 0.106340 28 -0.000264 -0.136577 -0.032407 29 -0.057233 0.183176 -0.031430 30 -0.078445 0.024472 0.109710 31 0.023503 -0.056042 -0.025961 32 0.124826 0.028253 0.231964 33 0.049510 0.072303 -0.001048 34 -0.054595 -0.047598 0.238343 35 -0.083547 -0.121285 -0.146704 36 -0.008571 0.010622 -0.016869 37 0.009108 0.064555 0.020475 38 -0.002456 -0.028267 0.155736 39 0.044235 0.008841 -0.038807 40 -0.010620 -0.095376 0.065442 41 -0.002162 0.090259 -0.042868 42 -0.012387 0.085735 0.046796 43 -0.062068 -0.136922 0.020201 44 -0.124254 0.248604 -0.041859 45 0.002502 -0.022497 -0.010217 46 0.046588 -0.001127 -0.213215 47 0.018778 -0.111864 0.050444 48 -0.207458 0.205351 0.029459 49 -0.004106 0.039639 0.115696 50 -0.003490 -0.025204 0.403839 51 -0.022103 0.036886 0.476932 52 0.000134 -0.042005 0.322393 53 0.027642 0.046075 0.467700 54 0.004809 -0.058465 0.327686 55 0.047435 0.331204 0.998420 56 0.125980 -0.072991 0.172128 57 -0.040224 0.320421 0.947531 58 -0.123481 -0.082148 0.076073 59 -0.004159 0.155899 0.648609 60 -0.005198 -0.148792 0.970980 61 -0.016984 0.093515 0.063112 62 -0.003859 0.083385 -0.190213 63 0.021040 0.070402 0.084908 64 -0.129975 0.051274 -0.100510 65 0.005798 0.069881 0.072191 66 0.148029 0.039215 -0.094848 67 -0.001757 -0.252647 -0.282032 68 0.000865 0.071090 -0.091176 69 0.131701 -0.302759 -0.333422 70 0.014096 0.247022 -0.195666 71 -0.127158 -0.305858 -0.336045 72 -0.014451 0.252827 -0.202972 73 0.002240 0.005779 -0.033869 74 0.000071 -0.012953 0.157695 75 0.009056 0.007012 -0.031191 76 0.033305 -0.001020 0.092452 77 -0.006487 0.006953 -0.035253 78 -0.027493 -0.004296 0.082862 79 0.000904 0.054285 0.077883 80 -0.000290 -0.036086 0.041519 81 -0.016264 0.070578 0.101513 82 -0.008553 -0.051950 0.075742 83 0.017820 0.071378 0.106359 84 0.010218 -0.054790 0.081414 85 0.003297 -0.013252 0.085624 86 0.023651 0.079860 0.009817 87 -0.001874 0.000803 0.094161 88 -0.003735 0.078947 0.052581 89 -0.003528 -0.014754 0.093893 90 -0.022948 0.079694 0.015600 91 0.011275 -0.033528 -0.155234 92 0.011391 0.007164 -0.121388 93 0.000298 -0.052918 -0.184961 94 0.000749 0.010557 -0.126446 95 -0.012449 -0.036434 -0.163577 96 -0.012627 0.012312 -0.117864 97 0.000215 0.032730 0.155975 98 0.001063 0.010356 0.177743 99 -0.001530 0.035831 0.160254 100 -0.004673 0.011785 0.186282 101 0.001901 0.034646 0.159944 102 0.005333 0.011049 0.186760 103 0.002145 -0.010485 0.043993 104 0.002167 -0.028259 0.020898 105 0.001212 -0.012751 0.035394 106 0.001648 -0.027283 0.015257 107 -0.003021 -0.011729 0.036615 108 -0.002660 -0.026519 0.018985 109 -0.001655 -0.169485 -0.165113 110 -0.003228 -0.166207 -0.182384 111 0.001639 -0.168448 -0.165461 112 0.003225 -0.165565 -0.181907 113 -0.001057 -0.166943 -0.166489 114 -0.000913 -0.164564 -0.187129 115 0.002207 0.055000 -0.209059 116 0.000575 0.082216 -0.205947 117 -0.003031 0.054631 -0.207790 118 -0.002487 0.080470 -0.206825 119 0.000512 0.052932 -0.207423 120 0.000046 0.079898 -0.202134 121 0.000368 0.070978 -0.342717 122 0.000736 0.062214 -0.336467 123 0.000029 0.072442 -0.336443 124 0.000276 0.062769 -0.332670 125 -0.000498 0.070385 -0.350609 126 -0.000781 0.060901 -0.347792 127 -0.000016 -0.029443 -0.206286 128 0.000189 -0.031141 -0.208190 129 0.000039 -0.030071 -0.211147 130 -0.000042 -0.031483 -0.210419 131 -0.000009 -0.028316 -0.197987 132 -0.000213 -0.029518 -0.196582 133 0.092823 0.135942 -0.061008 134 0.110814 -0.087077 -0.088640 ---------------------------------------- Tot -0.550092 0.460597 0.075694 ---------------------------------------- Max 0.998420 Res 0.150533 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.326606 constrained Stress-tensor-Voigt (kbar): -16.69 -14.62 -6.70 0.08 -0.14 0.13 (Free)E + p*V (eV/cell) -118048.1693 Target enthalpy (eV/cell) -118090.0914 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 1.974 0.476 0.035 0.196 0.245 0.144 0.102 0.065 0.143 0.156 0.099 0.066 0.119 0.129 134 1.973 0.473 0.035 0.196 0.245 0.144 0.102 0.065 0.141 0.156 0.099 0.066 0.120 0.130 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.767 1.809 -0.017 1.728 1.790 1.704 -0.093 -0.092 -0.087 0.005 0.006 0.003 0.005 0.009 2 6.783 1.861 -0.036 1.675 1.876 1.669 -0.086 -0.138 -0.070 0.007 0.007 0.005 0.007 0.006 3 6.777 1.848 -0.030 1.595 1.914 1.715 -0.060 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 4 6.758 1.814 -0.019 1.775 1.743 1.674 -0.092 -0.085 -0.078 0.008 0.006 0.004 0.004 0.005 5 6.778 1.849 -0.031 1.597 1.908 1.718 -0.060 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.759 1.813 -0.019 1.777 1.743 1.676 -0.093 -0.085 -0.080 0.008 0.006 0.004 0.004 0.005 7 6.782 1.886 -0.053 1.700 1.820 1.723 -0.103 -0.116 -0.107 0.006 0.006 0.005 0.006 0.009 8 6.795 1.864 -0.040 1.677 1.901 1.670 -0.090 -0.143 -0.073 0.007 0.006 0.004 0.006 0.005 9 6.769 1.810 -0.018 1.731 1.789 1.703 -0.095 -0.092 -0.087 0.005 0.006 0.003 0.005 0.009 10 6.780 1.863 -0.036 1.673 1.873 1.670 -0.085 -0.138 -0.071 0.007 0.007 0.005 0.007 0.006 11 6.788 1.852 -0.034 1.637 1.911 1.696 -0.072 -0.144 -0.086 0.005 0.006 0.004 0.006 0.007 12 6.758 1.756 0.011 1.750 1.735 1.693 -0.068 -0.067 -0.073 0.006 0.005 0.004 0.002 0.004 25 6.795 1.884 -0.052 1.743 1.746 1.758 -0.109 -0.110 -0.100 0.008 0.007 0.008 0.006 0.006 26 6.811 1.860 -0.045 1.734 1.760 1.777 -0.096 -0.107 -0.106 0.006 0.007 0.005 0.008 0.007 27 6.796 1.885 -0.053 1.745 1.749 1.754 -0.109 -0.110 -0.099 0.008 0.007 0.008 0.006 0.006 28 6.809 1.860 -0.044 1.731 1.760 1.776 -0.095 -0.107 -0.106 0.006 0.007 0.005 0.008 0.007 29 6.817 1.862 -0.045 1.773 1.749 1.752 -0.105 -0.106 -0.097 0.007 0.008 0.006 0.008 0.006 30 6.802 1.861 -0.043 1.732 1.748 1.777 -0.097 -0.104 -0.105 0.006 0.007 0.005 0.008 0.006 31 6.788 1.860 -0.040 1.731 1.765 1.738 -0.095 -0.107 -0.094 0.006 0.007 0.005 0.007 0.006 32 6.784 1.877 -0.048 1.760 1.781 1.696 -0.102 -0.110 -0.099 0.007 0.005 0.005 0.005 0.007 33 6.791 1.861 -0.041 1.730 1.767 1.741 -0.094 -0.108 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.784 1.877 -0.048 1.760 1.781 1.696 -0.103 -0.110 -0.099 0.007 0.005 0.005 0.005 0.007 35 6.776 1.863 -0.039 1.717 1.759 1.736 -0.092 -0.106 -0.092 0.006 0.007 0.006 0.007 0.006 36 6.812 1.890 -0.059 1.796 1.791 1.704 -0.118 -0.114 -0.111 0.008 0.006 0.007 0.005 0.009 49 6.832 1.856 -0.045 1.782 1.739 1.780 -0.108 -0.098 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.767 1.758 1.765 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.007 51 6.823 1.855 -0.043 1.775 1.746 1.768 -0.106 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.824 1.855 -0.042 1.769 1.758 1.765 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.824 1.855 -0.043 1.775 1.746 1.768 -0.106 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.824 1.855 -0.042 1.769 1.758 1.765 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.800 1.856 -0.040 1.744 1.753 1.758 -0.098 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 56 6.833 1.857 -0.045 1.777 1.753 1.774 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.040 1.745 1.752 1.759 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.833 1.857 -0.045 1.778 1.752 1.775 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.813 1.855 -0.041 1.753 1.760 1.763 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.810 1.855 -0.041 1.762 1.751 1.757 -0.102 -0.107 -0.100 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.760 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 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 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.766 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.225 0.422 0.227 1.976 1.978 1.973 1.990 1.963 0.010 0.006 0.006 0.002 0.006 0.245 0.218 0.202 14 11.193 0.358 0.241 1.974 1.981 1.975 1.974 1.970 0.005 0.004 0.008 0.008 0.006 0.198 0.238 0.253 15 11.229 0.430 0.225 1.976 1.979 1.973 1.991 1.963 0.010 0.006 0.006 0.002 0.006 0.245 0.217 0.201 16 11.193 0.357 0.242 1.974 1.981 1.975 1.974 1.970 0.005 0.004 0.008 0.008 0.006 0.197 0.238 0.253 17 11.162 0.367 0.223 1.977 1.976 1.975 1.983 1.968 0.008 0.007 0.008 0.005 0.007 0.228 0.230 0.200 18 11.220 0.381 0.262 1.972 1.981 1.975 1.973 1.963 0.006 0.004 0.009 0.009 0.005 0.180 0.239 0.261 19 11.203 0.373 0.218 1.974 1.981 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.233 0.232 0.234 20 11.154 0.182 0.344 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.007 0.239 0.225 0.240 21 11.201 0.371 0.220 1.973 1.981 1.975 1.980 1.972 0.006 0.004 0.007 0.005 0.007 0.233 0.231 0.235 22 11.155 0.183 0.343 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.007 0.239 0.225 0.240 23 11.195 0.381 0.213 1.973 1.982 1.974 1.984 1.971 0.007 0.005 0.007 0.004 0.007 0.230 0.227 0.230 24 11.133 0.451 0.196 1.976 1.985 1.972 1.980 1.970 0.010 0.004 0.003 0.006 0.011 0.208 0.136 0.225 37 11.220 0.361 0.244 1.981 1.980 1.970 1.976 1.977 0.003 0.004 0.007 0.006 0.005 0.229 0.239 0.239 38 11.200 0.392 0.205 1.976 1.978 1.975 1.981 1.977 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.225 39 11.208 0.362 0.233 1.978 1.980 1.974 1.978 1.978 0.004 0.005 0.007 0.005 0.005 0.230 0.233 0.237 40 11.199 0.378 0.214 1.977 1.979 1.975 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.229 0.227 41 11.208 0.362 0.233 1.977 1.980 1.974 1.978 1.978 0.004 0.005 0.007 0.005 0.005 0.231 0.233 0.236 42 11.198 0.378 0.213 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.236 0.228 0.227 43 11.238 0.436 0.191 1.975 1.979 1.977 1.980 1.978 0.005 0.005 0.008 0.005 0.006 0.219 0.227 0.246 44 11.208 0.347 0.248 1.979 1.977 1.971 1.981 1.976 0.006 0.005 0.006 0.005 0.005 0.241 0.240 0.221 45 11.211 0.396 0.206 1.977 1.979 1.977 1.978 1.977 0.005 0.004 0.007 0.005 0.005 0.228 0.226 0.240 46 11.221 0.409 0.199 1.977 1.981 1.976 1.982 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.240 0.221 47 11.234 0.429 0.194 1.975 1.979 1.977 1.980 1.978 0.005 0.005 0.008 0.006 0.006 0.219 0.228 0.246 48 11.207 0.346 0.249 1.978 1.977 1.971 1.981 1.976 0.006 0.005 0.006 0.005 0.005 0.241 0.240 0.220 61 11.177 0.340 0.231 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.233 62 11.159 0.318 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.229 0.231 63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.168 0.329 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.232 65 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 66 11.168 0.329 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.232 67 11.175 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 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 0.230 0.229 0.230 69 11.179 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.225 70 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.230 0.231 71 11.178 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.225 72 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 0.228 0.230 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.171 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 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 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 1.097 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 = 0.0258 * Maximum dynamic memory allocated = 433 MB siesta: ============================== Begin CG move = 68 ============================== outcoor: Atomic coordinates (fractional): 0.49427461 0.43552994 0.37894575 2 1 O 0.48488483 0.91615151 0.37984216 2 2 O 0.98356427 0.15896265 0.38257786 2 3 O 1.00428912 0.65972941 0.38431580 2 4 O 0.65727407 0.15916417 0.38319367 2 5 O 0.63244263 0.66005396 0.38431624 2 6 O 0.81761431 0.45085676 0.37770758 2 7 O 0.81753118 0.89415405 0.37937674 2 8 O 0.14171116 0.43524823 0.37883235 2 9 O 0.15249406 0.91639711 0.37996148 2 10 O 0.32116196 0.17881672 0.37998001 2 11 O 0.31748150 0.64720986 0.39554851 2 12 O 0.66126233 0.31945337 0.37520831 3 13 Zn 0.64402943 0.84102235 0.36580035 3 14 Zn 0.97343980 0.31972206 0.37561125 3 15 Zn 0.99403370 0.84314389 0.36572165 3 16 Zn 0.31794428 0.33787422 0.36742923 3 17 Zn 0.31677412 0.85603084 0.36600765 3 18 Zn 0.48439016 0.08791281 0.37004068 3 19 Zn 0.65707330 0.52302634 0.34863556 3 20 Zn 0.15851865 0.08777674 0.37002405 3 21 Zn -0.02178417 0.52275557 0.34869832 3 22 Zn 0.81954769 0.06880623 0.37182923 3 23 Zn 0.81713440 0.61556124 0.39431143 3 24 Zn 0.64962686 0.34966592 0.32782955 2 25 O 0.65323271 0.83832524 0.32287203 2 26 O 0.98511167 0.34980365 0.32771565 2 27 O 0.98317248 0.83902833 0.32289092 2 28 O 0.31801518 0.33580708 0.32503872 2 29 O 0.31716455 0.83385680 0.32372901 2 30 O 0.48639872 0.08922058 0.32412146 2 31 O 0.49404906 0.58684488 0.32474018 2 32 O 0.14998772 0.09072097 0.32424551 2 33 O 0.14214113 0.58543230 0.32483716 2 34 O 0.81801461 0.09516350 0.32548275 2 35 O 0.81804103 0.58148535 0.32352841 2 36 O 0.81748182 0.40762422 0.30767094 3 37 Zn 0.81770612 0.93123269 0.30965024 3 38 Zn 0.15745080 0.41469869 0.30922660 3 39 Zn 0.15167287 0.92436785 0.30955471 3 40 Zn 0.47729978 0.41816300 0.30919597 3 41 Zn 0.48369207 0.92334667 0.30959489 3 42 Zn 0.65092860 0.17549894 0.31089235 3 43 Zn 0.64915906 0.68144777 0.30667427 3 44 Zn 0.31786158 0.16795099 0.30937486 3 45 Zn 0.31762522 0.66860114 0.30958239 3 46 Zn 0.98496965 0.17546325 0.31106671 3 47 Zn 0.98610270 0.68195371 0.30684584 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 0.16205028 0.58463927 0.38736298 1 133 Al 0.47449401 0.58337265 0.38732054 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: 69 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -5.5598 D Electric field for dipole correction = -0.000000 0.000000 0.001537 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.1688 -118090.1810 -118090.1810 0.0353 -3.9957 Dipole moment in unit cell = 0.0000 -0.0000 -1.8339 D Electric field for dipole correction = -0.000000 0.000000 0.000507 Ry/Bohr/e siesta: 2 -118090.3738 -118090.0775 -118090.0775 0.0293 -4.2118 Dipole moment in unit cell = 0.0000 -0.0000 -4.1038 D Electric field for dipole correction = -0.000000 0.000000 0.001134 Ry/Bohr/e siesta: 3 -118090.1542 -118090.1676 -118090.1677 0.0208 -4.1452 Dipole moment in unit cell = 0.0000 -0.0000 -4.1690 D Electric field for dipole correction = -0.000000 0.000000 0.001152 Ry/Bohr/e siesta: 4 -118090.1516 -118090.1649 -118090.1649 0.0195 -4.1373 Dipole moment in unit cell = 0.0000 -0.0000 -4.8934 D Electric field for dipole correction = -0.000000 0.000000 0.001353 Ry/Bohr/e siesta: 5 -118090.1425 -118090.1292 -118090.1292 0.0053 -4.0517 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: 6 -118090.1389 -118090.1290 -118090.1290 0.0027 -4.0751 Dipole moment in unit cell = 0.0000 -0.0000 -4.8389 D Electric field for dipole correction = -0.000000 0.000000 0.001337 Ry/Bohr/e siesta: 7 -118090.1386 -118090.1277 -118090.1277 0.0032 -4.0754 Dipole moment in unit cell = 0.0000 -0.0000 -4.8205 D Electric field for dipole correction = -0.000000 0.000000 0.001332 Ry/Bohr/e siesta: 8 -118090.1378 -118090.1311 -118090.1311 0.0009 -4.0736 Dipole moment in unit cell = 0.0000 -0.0000 -4.8210 D Electric field for dipole correction = -0.000000 0.000000 0.001333 Ry/Bohr/e siesta: 9 -118090.1379 -118090.1312 -118090.1312 0.0009 -4.0729 Dipole moment in unit cell = 0.0000 -0.0000 -4.8105 D Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e siesta: 10 -118090.1379 -118090.1344 -118090.1344 0.0004 -4.0711 Dipole moment in unit cell = 0.0000 -0.0000 -4.8166 D Electric field for dipole correction = -0.000000 0.000000 0.001331 Ry/Bohr/e siesta: E_KS(eV) = -118090.1348 siesta: Atomic forces (eV/Ang): 1 0.033037 -0.283293 -0.017234 2 -0.222514 0.087530 -0.057465 3 0.055511 -0.201606 -0.046270 4 0.059913 0.018656 -0.085586 5 -0.020647 -0.073131 -0.057113 6 -0.449850 -0.071407 -0.110108 7 0.009474 -0.376206 -0.093836 8 0.276198 0.081072 -0.044896 9 0.002501 -0.002333 0.069356 10 -0.072810 0.285813 0.172439 11 -0.031862 -0.147323 0.040853 12 0.396004 0.111008 -0.215576 13 -0.054139 0.311060 -0.057589 14 0.044737 -0.222903 -0.113289 15 0.146193 0.300086 -0.023388 16 -0.521545 -0.089386 -0.023598 17 -0.057783 0.198457 0.029831 18 0.523780 -0.065415 -0.143252 19 0.007801 -0.145410 -0.056267 20 0.182255 -0.035184 -0.012624 21 -0.032620 0.014067 -0.029733 22 -0.065832 0.000886 0.001418 23 -0.084559 -0.110591 0.012413 24 0.310733 0.055563 0.076364 25 0.028544 -0.043913 0.037762 26 -0.062628 0.126653 0.160746 27 -0.070944 -0.097877 0.077064 28 0.012697 0.138523 0.192100 29 0.068167 0.073704 -0.078824 30 0.032627 -0.117519 -0.008906 31 -0.064561 0.063244 0.027325 32 0.020686 0.070173 0.072749 33 0.072096 -0.110763 0.030671 34 -0.092798 0.115184 -0.022824 35 -0.035104 0.019166 -0.046805 36 -0.054652 0.094176 -0.012745 37 0.020736 -0.038957 -0.077856 38 0.001481 -0.127895 0.065513 39 -0.059344 0.094901 -0.082775 40 -0.024591 -0.029396 0.009395 41 -0.008510 0.174538 -0.060128 42 0.058648 -0.104421 0.037875 43 -0.010610 -0.207679 0.046609 44 0.177609 -0.163302 0.056452 45 0.081534 0.062709 0.048950 46 -0.059160 0.087903 0.070260 47 -0.068055 -0.174835 0.017348 48 -0.053133 -0.332614 0.097645 49 -0.012494 0.022784 0.103174 50 0.000225 -0.028369 0.390558 51 -0.017361 0.058663 0.549406 52 0.010169 -0.049979 0.349372 53 0.024954 0.081108 0.554637 54 -0.008462 -0.073735 0.347953 55 0.038308 0.326325 0.987093 56 0.080608 -0.095540 0.101058 57 -0.037528 0.312921 0.941728 58 -0.089542 -0.097710 0.051626 59 0.000797 0.163086 0.634565 60 0.008829 -0.168618 0.976548 61 -0.008285 0.078335 0.068621 62 0.001133 0.066291 -0.159384 63 0.018630 0.062729 0.082029 64 -0.097147 0.023894 -0.152065 65 -0.000823 0.063652 0.078230 66 0.103539 0.010367 -0.112477 67 -0.009650 -0.252874 -0.268342 68 0.000413 0.125607 -0.097766 69 0.124691 -0.302966 -0.318239 70 0.003836 0.265028 -0.190869 71 -0.111952 -0.302836 -0.327607 72 -0.001201 0.279280 -0.195882 73 0.000659 0.008118 -0.040391 74 -0.001811 -0.010312 0.158417 75 0.007839 0.007678 -0.033248 76 0.027318 0.002226 0.101792 77 -0.003756 0.006855 -0.039164 78 -0.020505 0.000212 0.090817 79 0.002677 0.056853 0.078547 80 0.000099 -0.045302 0.048233 81 -0.014236 0.072482 0.095380 82 -0.005825 -0.055016 0.068489 83 0.013744 0.072410 0.104556 84 0.007311 -0.058541 0.076679 85 0.001955 -0.014122 0.088434 86 0.020838 0.084484 0.009700 87 -0.002716 -0.001449 0.094421 88 -0.004349 0.080367 0.041858 89 -0.001345 -0.016661 0.094349 90 -0.019451 0.083791 0.013630 91 0.008938 -0.037968 -0.155091 92 0.006526 0.009240 -0.119825 93 0.001630 -0.055041 -0.182763 94 0.001579 0.011917 -0.122258 95 -0.011455 -0.040795 -0.165142 96 -0.008607 0.013961 -0.116707 97 0.000395 0.033215 0.155469 98 0.001231 0.009938 0.179793 99 -0.001111 0.036006 0.158524 100 -0.004091 0.010636 0.186590 101 0.001300 0.034987 0.158737 102 0.004521 0.010039 0.187405 103 0.001920 -0.009778 0.043825 104 0.001981 -0.028756 0.019445 105 0.000927 -0.011688 0.036351 106 0.000929 -0.027793 0.015429 107 -0.002468 -0.010695 0.037265 108 -0.001740 -0.027097 0.018721 109 -0.001305 -0.169240 -0.164504 110 -0.002700 -0.166341 -0.183199 111 0.001075 -0.168333 -0.164692 112 0.002548 -0.165776 -0.182625 113 -0.000840 -0.167219 -0.165506 114 -0.000774 -0.164946 -0.187312 115 0.001849 0.054085 -0.208538 116 0.000115 0.083190 -0.205294 117 -0.002535 0.053810 -0.207573 118 -0.001856 0.081440 -0.206364 119 0.000375 0.052175 -0.207514 120 -0.000138 0.081029 -0.202527 121 0.000277 0.071038 -0.344122 122 0.000607 0.061690 -0.337536 123 -0.000022 0.072529 -0.338027 124 0.000237 0.062217 -0.333898 125 -0.000360 0.070484 -0.352073 126 -0.000581 0.060349 -0.348906 127 -0.000028 -0.029155 -0.204690 128 0.000176 -0.030955 -0.206549 129 0.000034 -0.029816 -0.209556 130 -0.000046 -0.031344 -0.208784 131 0.000009 -0.028033 -0.196393 132 -0.000197 -0.029347 -0.194943 133 -0.410607 -0.109763 -0.324840 134 0.066940 0.538782 -0.107218 ---------------------------------------- Tot 0.029502 0.026106 -0.338501 ---------------------------------------- Max 0.987093 Res 0.164875 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.538782 constrained Stress-tensor-Voigt (kbar): -16.93 -15.13 -6.44 0.02 -0.36 -0.01 (Free)E + p*V (eV/cell) -118047.6654 Target enthalpy (eV/cell) -118090.1348 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 1.976 0.473 0.035 0.195 0.248 0.143 0.103 0.064 0.141 0.157 0.101 0.066 0.119 0.130 134 1.977 0.477 0.035 0.192 0.248 0.143 0.102 0.064 0.145 0.158 0.102 0.066 0.117 0.129 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.773 1.808 -0.017 1.738 1.789 1.703 -0.098 -0.091 -0.086 0.005 0.006 0.003 0.005 0.009 2 6.786 1.859 -0.035 1.677 1.881 1.669 -0.086 -0.139 -0.071 0.007 0.007 0.005 0.007 0.006 3 6.780 1.847 -0.030 1.597 1.916 1.714 -0.060 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 4 6.757 1.812 -0.018 1.775 1.746 1.673 -0.093 -0.086 -0.078 0.008 0.006 0.004 0.004 0.005 5 6.780 1.849 -0.031 1.598 1.910 1.717 -0.060 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.758 1.812 -0.019 1.776 1.748 1.671 -0.093 -0.086 -0.076 0.009 0.006 0.004 0.004 0.005 7 6.781 1.888 -0.054 1.705 1.812 1.724 -0.104 -0.115 -0.108 0.007 0.006 0.005 0.006 0.009 8 6.791 1.864 -0.039 1.676 1.900 1.669 -0.090 -0.143 -0.074 0.007 0.006 0.004 0.006 0.005 9 6.765 1.806 -0.016 1.728 1.792 1.699 -0.094 -0.092 -0.086 0.005 0.006 0.003 0.005 0.009 10 6.792 1.859 -0.036 1.681 1.881 1.670 -0.087 -0.139 -0.069 0.007 0.007 0.005 0.007 0.006 11 6.793 1.850 -0.034 1.640 1.914 1.697 -0.072 -0.145 -0.086 0.005 0.006 0.004 0.006 0.007 12 6.767 1.759 0.008 1.755 1.740 1.697 -0.072 -0.067 -0.075 0.006 0.005 0.003 0.002 0.004 25 6.793 1.884 -0.052 1.744 1.741 1.759 -0.109 -0.109 -0.100 0.008 0.007 0.007 0.006 0.006 26 6.810 1.860 -0.044 1.729 1.763 1.775 -0.094 -0.108 -0.106 0.006 0.007 0.005 0.008 0.007 27 6.796 1.884 -0.053 1.747 1.745 1.755 -0.110 -0.109 -0.100 0.008 0.007 0.008 0.006 0.006 28 6.811 1.860 -0.044 1.729 1.763 1.776 -0.094 -0.108 -0.106 0.006 0.007 0.005 0.008 0.007 29 6.817 1.862 -0.045 1.773 1.750 1.751 -0.105 -0.106 -0.097 0.007 0.008 0.006 0.008 0.006 30 6.799 1.861 -0.043 1.733 1.748 1.774 -0.098 -0.104 -0.104 0.006 0.007 0.005 0.008 0.006 31 6.789 1.860 -0.040 1.728 1.767 1.738 -0.094 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.779 1.879 -0.048 1.759 1.769 1.699 -0.102 -0.108 -0.100 0.007 0.005 0.006 0.005 0.007 33 6.791 1.860 -0.040 1.731 1.768 1.738 -0.095 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.774 1.879 -0.047 1.759 1.768 1.694 -0.102 -0.107 -0.098 0.007 0.005 0.005 0.005 0.007 35 6.781 1.863 -0.040 1.719 1.762 1.736 -0.092 -0.107 -0.092 0.006 0.007 0.006 0.007 0.006 36 6.814 1.890 -0.059 1.794 1.791 1.708 -0.119 -0.114 -0.112 0.008 0.006 0.007 0.005 0.009 49 6.832 1.856 -0.045 1.782 1.740 1.779 -0.108 -0.099 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.766 1.759 1.764 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.043 1.773 1.746 1.768 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.823 1.855 -0.042 1.768 1.758 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.822 1.855 -0.043 1.774 1.745 1.769 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 54 6.823 1.855 -0.042 1.768 1.758 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.801 1.856 -0.040 1.745 1.753 1.759 -0.098 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 56 6.834 1.857 -0.045 1.778 1.753 1.775 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.040 1.745 1.752 1.759 -0.098 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 58 6.834 1.857 -0.045 1.778 1.752 1.775 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.754 1.760 1.763 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.811 1.856 -0.041 1.765 1.747 1.760 -0.103 -0.106 -0.101 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.760 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.231 0.427 0.226 1.977 1.978 1.974 1.990 1.962 0.010 0.006 0.007 0.002 0.005 0.245 0.220 0.202 14 11.190 0.354 0.242 1.972 1.981 1.975 1.974 1.970 0.006 0.004 0.008 0.008 0.006 0.199 0.238 0.253 15 11.231 0.431 0.224 1.976 1.979 1.973 1.991 1.962 0.010 0.006 0.006 0.002 0.006 0.245 0.218 0.202 16 11.192 0.359 0.241 1.973 1.981 1.976 1.974 1.970 0.006 0.004 0.008 0.008 0.006 0.199 0.237 0.251 17 11.156 0.359 0.226 1.977 1.976 1.975 1.983 1.968 0.008 0.007 0.008 0.005 0.007 0.228 0.229 0.201 18 11.208 0.368 0.266 1.972 1.981 1.975 1.973 1.962 0.006 0.004 0.009 0.009 0.005 0.181 0.239 0.258 19 11.200 0.372 0.219 1.974 1.982 1.975 1.981 1.972 0.006 0.004 0.007 0.005 0.007 0.233 0.231 0.233 20 11.151 0.174 0.348 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.007 0.239 0.226 0.240 21 11.198 0.371 0.220 1.973 1.982 1.975 1.981 1.972 0.006 0.004 0.007 0.005 0.007 0.231 0.230 0.234 22 11.151 0.178 0.344 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.007 0.238 0.226 0.239 23 11.195 0.381 0.213 1.973 1.982 1.974 1.984 1.972 0.007 0.005 0.007 0.004 0.007 0.231 0.227 0.229 24 11.124 0.440 0.200 1.976 1.985 1.972 1.980 1.969 0.010 0.003 0.003 0.006 0.011 0.208 0.137 0.224 37 11.220 0.358 0.245 1.981 1.980 1.970 1.977 1.977 0.003 0.004 0.006 0.006 0.005 0.230 0.240 0.238 38 11.196 0.385 0.209 1.976 1.978 1.976 1.981 1.977 0.006 0.005 0.007 0.004 0.006 0.235 0.225 0.225 39 11.212 0.369 0.230 1.978 1.980 1.974 1.977 1.978 0.004 0.005 0.007 0.005 0.005 0.231 0.233 0.237 40 11.201 0.381 0.213 1.977 1.979 1.975 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.229 0.228 41 11.212 0.370 0.229 1.977 1.980 1.974 1.978 1.978 0.004 0.005 0.007 0.005 0.005 0.231 0.233 0.237 42 11.201 0.382 0.212 1.977 1.979 1.975 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.237 0.228 0.228 43 11.235 0.433 0.192 1.975 1.980 1.977 1.980 1.978 0.005 0.005 0.008 0.006 0.006 0.218 0.227 0.246 44 11.206 0.344 0.251 1.979 1.976 1.971 1.981 1.975 0.006 0.005 0.006 0.005 0.005 0.242 0.239 0.220 45 11.211 0.397 0.205 1.977 1.979 1.977 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.227 0.226 0.240 46 11.228 0.418 0.196 1.978 1.980 1.976 1.981 1.976 0.006 0.006 0.008 0.005 0.006 0.231 0.240 0.221 47 11.233 0.428 0.195 1.975 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.218 0.227 0.246 48 11.207 0.348 0.248 1.979 1.976 1.971 1.982 1.975 0.006 0.005 0.007 0.005 0.005 0.241 0.239 0.220 61 11.177 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.232 62 11.157 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.228 0.230 63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.169 0.328 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.231 0.231 65 11.173 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 66 11.169 0.329 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.231 67 11.175 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 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 0.229 0.231 69 11.179 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.225 70 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.231 71 11.178 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.225 72 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 0.227 0.231 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 435 MB siesta: ============================== Begin CG move = 69 ============================== outcoor: Atomic coordinates (fractional): 0.49493381 0.43537392 0.37894262 2 1 O 0.48479298 0.91636992 0.37986664 2 2 O 0.98362876 0.15889612 0.38262244 2 3 O 1.00459173 0.65976336 0.38435509 2 4 O 0.65747759 0.15912808 0.38321991 2 5 O 0.63184062 0.65991432 0.38434769 2 6 O 0.81764130 0.45018572 0.37768473 2 7 O 0.81781159 0.89399854 0.37935613 2 8 O 0.14149362 0.43523570 0.37881403 2 9 O 0.15238193 0.91675250 0.38003115 2 10 O 0.32121456 0.17889026 0.38000064 2 11 O 0.31766475 0.64676932 0.39584817 2 12 O 0.66146899 0.31960809 0.37529828 3 13 Zn 0.64408767 0.84129570 0.36569793 3 14 Zn 0.97334952 0.31987703 0.37569197 3 15 Zn 0.99363322 0.84316527 0.36565841 3 16 Zn 0.31793171 0.33808157 0.36742746 3 17 Zn 0.31714810 0.85610778 0.36596079 3 18 Zn 0.48450171 0.08796290 0.36995284 3 19 Zn 0.65627699 0.52310862 0.34865372 3 20 Zn 0.15840964 0.08794248 0.36998439 3 21 Zn -0.02112334 0.52280769 0.34870708 3 22 Zn 0.81951952 0.06856349 0.37185289 3 23 Zn 0.81741100 0.61537728 0.39425166 3 24 Zn 0.64962656 0.34983915 0.32779265 2 25 O 0.65304450 0.83846465 0.32291724 2 26 O 0.98532300 0.34995100 0.32768424 2 27 O 0.98320613 0.83923299 0.32293142 2 28 O 0.31809810 0.33558707 0.32502878 2 29 O 0.31733112 0.83388036 0.32368550 2 30 O 0.48641497 0.08936282 0.32412947 2 31 O 0.49388735 0.58677854 0.32452746 2 32 O 0.14990938 0.09055274 0.32424801 2 33 O 0.14210454 0.58553357 0.32461341 2 34 O 0.81811197 0.09543869 0.32553858 2 35 O 0.81802683 0.58166539 0.32365677 2 36 O 0.81753236 0.40775570 0.30766677 3 37 Zn 0.81770923 0.93126344 0.30962730 3 38 Zn 0.15752362 0.41467574 0.30917922 3 39 Zn 0.15164206 0.92457602 0.30952470 3 40 Zn 0.47723733 0.41785761 0.30915222 3 41 Zn 0.48379831 0.92319486 0.30956784 3 42 Zn 0.65102831 0.17589320 0.31091655 3 43 Zn 0.64983778 0.68110099 0.30671628 3 44 Zn 0.31789518 0.16783780 0.30939080 3 45 Zn 0.31755795 0.66876604 0.30967299 3 46 Zn 0.98491708 0.17579185 0.31106005 3 47 Zn 0.98626209 0.68164866 0.30686010 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 0.16184480 0.58435168 0.38752483 1 133 Al 0.47440817 0.58343983 0.38747849 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: 70 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.5699 D Electric field for dipole correction = -0.000000 0.000000 0.001263 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.1479 -118090.1183 -118090.1183 0.0172 -4.0951 Dipole moment in unit cell = 0.0000 -0.0000 -5.6962 D Electric field for dipole correction = -0.000000 0.000000 0.001574 Ry/Bohr/e siesta: 2 -118090.1544 -118090.1312 -118090.1312 0.0093 -3.9819 Dipole moment in unit cell = 0.0000 -0.0000 -4.9426 D Electric field for dipole correction = -0.000000 0.000000 0.001366 Ry/Bohr/e siesta: 3 -118090.1433 -118090.1249 -118090.1249 0.0111 -4.0558 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: 4 -118090.1433 -118090.1304 -118090.1304 0.0076 -4.0607 Dipole moment in unit cell = 0.0000 -0.0000 -4.7859 D Electric field for dipole correction = -0.000000 0.000000 0.001323 Ry/Bohr/e siesta: 5 -118090.1441 -118090.1394 -118090.1394 0.0023 -4.0750 Dipole moment in unit cell = 0.0000 -0.0000 -4.7861 D Electric field for dipole correction = -0.000000 0.000000 0.001323 Ry/Bohr/e siesta: 6 -118090.1439 -118090.1427 -118090.1427 0.0007 -4.0706 Dipole moment in unit cell = 0.0000 -0.0000 -4.7915 D Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e siesta: 7 -118090.1438 -118090.1428 -118090.1428 0.0008 -4.0696 Dipole moment in unit cell = 0.0000 -0.0000 -4.7976 D Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e siesta: 8 -118090.1438 -118090.1434 -118090.1434 0.0002 -4.0697 Dipole moment in unit cell = 0.0000 -0.0000 -4.7972 D Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e siesta: E_KS(eV) = -118090.1435 siesta: Atomic forces (eV/Ang): 1 -0.053118 -0.173207 -0.003609 2 -0.154255 0.064372 -0.061844 3 0.033591 -0.156953 -0.060950 4 0.020196 0.020495 -0.091923 5 -0.037953 -0.060463 -0.066356 6 -0.284156 -0.042269 -0.109572 7 0.023630 -0.275552 -0.063232 8 0.174515 0.078902 -0.022105 9 0.028350 0.009705 0.065856 10 -0.034860 0.189004 0.090111 11 -0.026895 -0.125064 0.019976 12 0.252208 0.069404 -0.214616 13 -0.065168 0.218955 -0.028213 14 0.026789 -0.194211 -0.025424 15 0.140833 0.195848 -0.029922 16 -0.334988 -0.049816 0.023335 17 -0.034230 0.125378 0.032783 18 0.348876 -0.021728 -0.108555 19 -0.002818 -0.119998 -0.013258 20 0.113516 -0.058310 -0.015207 21 -0.015819 -0.005873 -0.011156 22 -0.024256 -0.022940 -0.021346 23 -0.056729 -0.041001 0.006843 24 0.195632 0.063666 0.041120 25 0.036028 -0.040826 0.043612 26 -0.030437 0.074087 0.117737 27 -0.085840 -0.086865 0.083042 28 0.009186 0.069850 0.140851 29 0.039122 0.099610 -0.066326 30 0.006063 -0.085489 0.021271 31 -0.043577 0.034831 0.015314 32 0.042935 0.060277 0.097485 33 0.066320 -0.069247 0.022989 34 -0.082540 0.076482 0.021201 35 -0.047375 -0.013900 -0.069287 36 -0.045416 0.077216 -0.011484 37 0.017915 -0.018394 -0.055656 38 0.000666 -0.103133 0.089522 39 -0.045281 0.076329 -0.065885 40 -0.017125 -0.056011 0.020515 41 -0.006404 0.161410 -0.055451 42 0.046992 -0.066467 0.040384 43 -0.025328 -0.195683 0.044722 44 0.122001 -0.066626 0.032395 45 0.061419 0.043020 0.035545 46 -0.030556 0.075548 -0.008710 47 -0.048008 -0.159970 0.024177 48 -0.086722 -0.212161 0.078020 49 -0.010565 0.026579 0.106162 50 -0.000750 -0.027788 0.394801 51 -0.018908 0.052828 0.531879 52 0.007532 -0.047742 0.342867 53 0.025982 0.072451 0.533674 54 -0.004941 -0.069436 0.343187 55 0.040504 0.327151 0.990106 56 0.092040 -0.089652 0.117114 57 -0.038146 0.314578 0.943370 58 -0.098535 -0.093415 0.056961 59 -0.000417 0.161482 0.637643 60 0.005434 -0.163826 0.974128 61 -0.010338 0.082013 0.066966 62 -0.000070 0.070229 -0.166440 63 0.019115 0.064465 0.082578 64 -0.105304 0.030486 -0.139819 65 0.000861 0.065053 0.076700 66 0.114485 0.017187 -0.107970 67 -0.007774 -0.252594 -0.271243 68 0.000561 0.112514 -0.095907 69 0.126481 -0.302816 -0.321895 70 0.006566 0.260798 -0.192199 71 -0.115681 -0.303474 -0.329554 72 -0.004699 0.273000 -0.197761 73 0.001030 0.007625 -0.038745 74 -0.001295 -0.010873 0.158647 75 0.008119 0.007505 -0.032601 76 0.028697 0.001395 0.099651 77 -0.004356 0.006901 -0.038069 78 -0.022174 -0.000850 0.089160 79 0.002249 0.056207 0.078687 80 -0.000052 -0.043096 0.046821 81 -0.014642 0.072075 0.097071 82 -0.006526 -0.054371 0.070303 83 0.014645 0.072208 0.105247 84 0.008135 -0.057681 0.077862 85 0.002257 -0.013950 0.087648 86 0.021455 0.083436 0.009547 87 -0.002520 -0.000919 0.094202 88 -0.004197 0.080097 0.044210 89 -0.001839 -0.016262 0.094118 90 -0.020252 0.082864 0.013957 91 0.009492 -0.036972 -0.155259 92 0.007636 0.008760 -0.120278 93 0.001324 -0.054549 -0.183411 94 0.001383 0.011588 -0.123285 95 -0.011702 -0.039805 -0.164892 96 -0.009522 0.013572 -0.117049 97 0.000345 0.033086 0.155652 98 0.001193 0.010017 0.179385 99 -0.001201 0.035960 0.158996 100 -0.004218 0.010890 0.186596 101 0.001427 0.034909 0.159072 102 0.004690 0.010266 0.187312 103 0.001963 -0.009950 0.043938 104 0.002031 -0.028661 0.019826 105 0.001004 -0.011934 0.036206 106 0.001062 -0.027686 0.015442 107 -0.002588 -0.010952 0.037199 108 -0.001957 -0.026983 0.018837 109 -0.001390 -0.169261 -0.164696 110 -0.002827 -0.166281 -0.183092 111 0.001206 -0.168328 -0.164921 112 0.002707 -0.165692 -0.182530 113 -0.000891 -0.167116 -0.165769 114 -0.000808 -0.164820 -0.187310 115 0.001933 0.054262 -0.208710 116 0.000226 0.082937 -0.205494 117 -0.002652 0.053967 -0.207670 118 -0.002000 0.081187 -0.206520 119 0.000408 0.052313 -0.207538 120 -0.000096 0.080732 -0.202489 121 0.000305 0.071056 -0.343582 122 0.000642 0.061853 -0.337085 123 -0.000022 0.072546 -0.337452 124 0.000258 0.062402 -0.333405 125 -0.000378 0.070501 -0.351533 126 -0.000616 0.060525 -0.348437 127 -0.000025 -0.029250 -0.205301 128 0.000180 -0.031027 -0.207167 129 0.000035 -0.029901 -0.210165 130 -0.000045 -0.031407 -0.209400 131 0.000005 -0.028125 -0.197004 132 -0.000202 -0.029417 -0.195561 133 -0.289309 -0.049982 -0.259629 134 0.078856 0.388077 -0.099169 ---------------------------------------- Tot -0.093042 0.097919 -0.225558 ---------------------------------------- Max 0.990106 Res 0.151883 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.388077 constrained Stress-tensor-Voigt (kbar): -16.85 -15.02 -6.51 0.04 -0.30 0.02 (Free)E + p*V (eV/cell) -118047.8135 Target enthalpy (eV/cell) -118090.1435 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 1.975 0.473 0.035 0.195 0.247 0.143 0.103 0.064 0.141 0.157 0.101 0.066 0.119 0.130 134 1.976 0.476 0.035 0.193 0.247 0.143 0.102 0.064 0.144 0.158 0.101 0.066 0.117 0.129 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.772 1.808 -0.017 1.736 1.789 1.703 -0.097 -0.092 -0.086 0.005 0.006 0.003 0.005 0.009 2 6.785 1.860 -0.035 1.676 1.880 1.669 -0.086 -0.139 -0.071 0.007 0.007 0.005 0.007 0.006 3 6.779 1.847 -0.030 1.597 1.916 1.715 -0.060 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 4 6.757 1.812 -0.019 1.775 1.745 1.673 -0.092 -0.085 -0.078 0.008 0.006 0.004 0.004 0.005 5 6.780 1.849 -0.031 1.598 1.910 1.718 -0.060 -0.144 -0.089 0.006 0.006 0.004 0.006 0.007 6 6.759 1.812 -0.019 1.776 1.747 1.672 -0.093 -0.086 -0.077 0.009 0.006 0.004 0.004 0.005 7 6.781 1.888 -0.053 1.703 1.814 1.724 -0.104 -0.115 -0.108 0.006 0.006 0.005 0.006 0.009 8 6.792 1.864 -0.040 1.676 1.900 1.669 -0.090 -0.143 -0.073 0.007 0.006 0.004 0.006 0.005 9 6.766 1.807 -0.016 1.729 1.791 1.700 -0.094 -0.092 -0.086 0.005 0.006 0.003 0.005 0.009 10 6.790 1.860 -0.036 1.679 1.879 1.670 -0.087 -0.138 -0.070 0.007 0.007 0.005 0.007 0.006 11 6.792 1.851 -0.034 1.640 1.914 1.697 -0.072 -0.145 -0.086 0.005 0.006 0.004 0.006 0.007 12 6.765 1.758 0.009 1.754 1.739 1.696 -0.071 -0.067 -0.074 0.006 0.005 0.003 0.002 0.004 25 6.793 1.884 -0.052 1.744 1.743 1.759 -0.109 -0.109 -0.100 0.008 0.007 0.007 0.006 0.006 26 6.810 1.860 -0.044 1.730 1.762 1.775 -0.094 -0.108 -0.106 0.006 0.007 0.005 0.008 0.007 27 6.796 1.884 -0.053 1.747 1.746 1.755 -0.110 -0.110 -0.099 0.008 0.007 0.008 0.006 0.006 28 6.811 1.860 -0.044 1.730 1.763 1.776 -0.094 -0.108 -0.106 0.006 0.007 0.005 0.008 0.007 29 6.817 1.862 -0.045 1.773 1.750 1.752 -0.105 -0.106 -0.097 0.007 0.008 0.006 0.008 0.006 30 6.800 1.861 -0.043 1.733 1.748 1.775 -0.098 -0.104 -0.104 0.006 0.007 0.005 0.008 0.006 31 6.789 1.860 -0.040 1.729 1.767 1.738 -0.094 -0.108 -0.094 0.006 0.007 0.005 0.007 0.006 32 6.781 1.879 -0.048 1.760 1.772 1.698 -0.102 -0.108 -0.100 0.007 0.005 0.006 0.005 0.007 33 6.791 1.860 -0.040 1.731 1.768 1.739 -0.095 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.777 1.878 -0.047 1.759 1.771 1.694 -0.102 -0.108 -0.098 0.007 0.005 0.005 0.005 0.007 35 6.780 1.863 -0.040 1.718 1.762 1.736 -0.092 -0.106 -0.092 0.006 0.007 0.006 0.007 0.006 36 6.814 1.890 -0.059 1.795 1.791 1.707 -0.119 -0.114 -0.112 0.008 0.006 0.007 0.005 0.009 49 6.832 1.856 -0.045 1.782 1.739 1.779 -0.108 -0.099 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.766 1.759 1.764 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.822 1.855 -0.043 1.774 1.746 1.768 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.823 1.855 -0.042 1.768 1.758 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.822 1.855 -0.043 1.774 1.745 1.769 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 54 6.823 1.855 -0.042 1.768 1.758 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.801 1.856 -0.040 1.745 1.753 1.759 -0.098 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 56 6.834 1.857 -0.045 1.778 1.753 1.775 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.040 1.745 1.752 1.759 -0.098 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 58 6.834 1.857 -0.045 1.778 1.752 1.775 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.753 1.760 1.763 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.811 1.856 -0.041 1.765 1.748 1.759 -0.102 -0.106 -0.101 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.760 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.230 0.426 0.226 1.977 1.978 1.974 1.990 1.962 0.010 0.006 0.007 0.002 0.006 0.245 0.219 0.202 14 11.191 0.355 0.242 1.973 1.981 1.975 1.974 1.970 0.006 0.004 0.008 0.008 0.006 0.199 0.238 0.253 15 11.231 0.431 0.224 1.976 1.979 1.973 1.991 1.962 0.010 0.006 0.006 0.002 0.006 0.245 0.218 0.202 16 11.192 0.359 0.241 1.973 1.981 1.976 1.974 1.970 0.006 0.004 0.008 0.008 0.006 0.198 0.238 0.252 17 11.158 0.360 0.226 1.977 1.976 1.975 1.983 1.968 0.008 0.007 0.008 0.005 0.007 0.228 0.229 0.201 18 11.211 0.371 0.265 1.972 1.981 1.975 1.973 1.963 0.006 0.003 0.009 0.009 0.005 0.181 0.239 0.259 19 11.201 0.372 0.219 1.974 1.982 1.975 1.981 1.972 0.006 0.004 0.007 0.005 0.007 0.233 0.231 0.233 20 11.152 0.176 0.347 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.007 0.239 0.226 0.240 21 11.199 0.371 0.220 1.973 1.982 1.975 1.981 1.972 0.006 0.004 0.007 0.005 0.007 0.231 0.231 0.234 22 11.152 0.180 0.344 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.007 0.238 0.226 0.239 23 11.195 0.381 0.213 1.973 1.982 1.974 1.984 1.972 0.007 0.005 0.007 0.004 0.007 0.230 0.227 0.229 24 11.126 0.443 0.199 1.976 1.985 1.972 1.980 1.969 0.010 0.003 0.003 0.006 0.011 0.208 0.137 0.224 37 11.220 0.359 0.245 1.981 1.980 1.970 1.976 1.977 0.003 0.004 0.006 0.006 0.005 0.230 0.240 0.239 38 11.196 0.387 0.208 1.976 1.978 1.976 1.981 1.977 0.006 0.005 0.007 0.004 0.006 0.235 0.225 0.225 39 11.211 0.367 0.231 1.978 1.980 1.974 1.977 1.978 0.004 0.005 0.007 0.005 0.005 0.231 0.233 0.237 40 11.201 0.380 0.213 1.977 1.979 1.975 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.229 0.228 41 11.211 0.368 0.230 1.977 1.980 1.974 1.978 1.978 0.004 0.005 0.007 0.005 0.005 0.231 0.233 0.237 42 11.200 0.381 0.212 1.977 1.979 1.975 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.228 0.228 43 11.236 0.434 0.192 1.975 1.980 1.977 1.980 1.978 0.005 0.005 0.008 0.006 0.006 0.218 0.227 0.246 44 11.206 0.345 0.250 1.979 1.976 1.971 1.981 1.975 0.006 0.005 0.006 0.005 0.005 0.242 0.239 0.220 45 11.211 0.397 0.205 1.977 1.979 1.977 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.227 0.226 0.240 46 11.226 0.416 0.196 1.978 1.980 1.976 1.981 1.975 0.006 0.006 0.007 0.005 0.006 0.231 0.240 0.221 47 11.233 0.428 0.195 1.975 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.219 0.227 0.246 48 11.207 0.347 0.248 1.979 1.976 1.971 1.982 1.975 0.006 0.005 0.007 0.005 0.005 0.241 0.239 0.220 61 11.177 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.232 62 11.157 0.318 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.228 0.230 63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.169 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.231 0.231 65 11.173 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 66 11.169 0.329 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.231 67 11.175 0.341 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.226 68 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 0.229 0.230 69 11.179 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.225 70 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.230 0.231 71 11.178 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.225 72 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 0.227 0.230 0.231 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 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 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 0.0197 * Maximum dynamic memory allocated = 436 MB siesta: ============================== Begin CG move = 70 ============================== outcoor: Atomic coordinates (fractional): 0.49285004 0.43505335 0.37894758 2 1 O 0.48427419 0.91604665 0.37973662 2 2 O 0.98361904 0.15839923 0.38243792 2 3 O 1.00385829 0.65975858 0.38415383 2 4 O 0.65672635 0.15896551 0.38308048 2 5 O 0.63207852 0.66011619 0.38415021 2 6 O 0.81768516 0.45084182 0.37768384 2 7 O 0.81791179 0.89476941 0.37939063 2 8 O 0.14223544 0.43531234 0.37893110 2 9 O 0.15251668 0.91659171 0.37993008 2 10 O 0.32093489 0.17814534 0.37996393 2 11 O 0.31842177 0.64828505 0.39480489 2 12 O 0.66057288 0.32013054 0.37502165 3 13 Zn 0.64406117 0.83970001 0.36595468 3 14 Zn 0.97430341 0.32029864 0.37543912 3 15 Zn 0.99306091 0.84289035 0.36585639 3 16 Zn 0.31779503 0.33805323 0.36746548 3 17 Zn 0.31786302 0.85580141 0.36598030 3 18 Zn 0.48417998 0.08730459 0.37018169 3 19 Zn 0.65904120 0.52262897 0.34858828 3 20 Zn 0.15863108 0.08745995 0.37008248 3 21 Zn -0.02306715 0.52256450 0.34866136 3 22 Zn 0.81931326 0.06905517 0.37179455 3 23 Zn 0.81762741 0.61616058 0.39445805 3 24 Zn 0.64980772 0.34918446 0.32793851 2 25 O 0.65341119 0.83840136 0.32291154 2 26 O 0.98431054 0.34916810 0.32785478 2 27 O 0.98315933 0.83897137 0.32296209 2 28 O 0.31806523 0.33662558 0.32498916 2 29 O 0.31690211 0.83344482 0.32382700 2 30 O 0.48615203 0.08912152 0.32412286 2 31 O 0.49454821 0.58722279 0.32521262 2 32 O 0.15045737 0.09071650 0.32426436 2 33 O 0.14179231 0.58558582 0.32525188 2 34 O 0.81760634 0.09461953 0.32531460 2 35 O 0.81783865 0.58150360 0.32329118 2 36 O 0.81748267 0.40731338 0.30762202 3 37 Zn 0.81770399 0.93073157 0.30978103 3 38 Zn 0.15709616 0.41506991 0.30924331 3 39 Zn 0.15164132 0.92375914 0.30962821 3 40 Zn 0.47737750 0.41939948 0.30921683 3 41 Zn 0.48374054 0.92332538 0.30968326 3 42 Zn 0.65062657 0.17395767 0.31089501 3 43 Zn 0.64857669 0.68176851 0.30663318 3 44 Zn 0.31810995 0.16833643 0.30938276 3 45 Zn 0.31759053 0.66863879 0.30941433 3 46 Zn 0.98482176 0.17419221 0.31110286 3 47 Zn 0.98538847 0.68157024 0.30689962 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 0.16096335 0.58492812 0.38681610 1 133 Al 0.47503959 0.58493681 0.38694269 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: 71 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -5.5129 D Electric field for dipole correction = -0.000000 0.000000 0.001524 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2174 -118090.2495 -118090.2495 0.0355 -3.9865 Dipole moment in unit cell = 0.0000 -0.0000 -2.2519 D Electric field for dipole correction = -0.000000 0.000000 0.000622 Ry/Bohr/e siesta: 2 -118090.3760 -118090.1689 -118090.1689 0.0251 -4.2065 Dipole moment in unit cell = 0.0000 -0.0000 -4.2943 D Electric field for dipole correction = -0.000000 0.000000 0.001187 Ry/Bohr/e siesta: 3 -118090.2146 -118090.2355 -118090.2355 0.0213 -4.1244 Dipole moment in unit cell = 0.0000 -0.0000 -4.3773 D Electric field for dipole correction = -0.000000 0.000000 0.001210 Ry/Bohr/e siesta: 4 -118090.2119 -118090.2336 -118090.2336 0.0204 -4.1143 Dipole moment in unit cell = 0.0000 -0.0000 -4.8962 D Electric field for dipole correction = -0.000000 0.000000 0.001353 Ry/Bohr/e siesta: 5 -118090.2059 -118090.1977 -118090.1977 0.0038 -4.0506 Dipole moment in unit cell = 0.0000 -0.0000 -4.8546 D Electric field for dipole correction = -0.000000 0.000000 0.001342 Ry/Bohr/e siesta: 6 -118090.2033 -118090.1975 -118090.1975 0.0018 -4.0634 Dipole moment in unit cell = 0.0000 -0.0000 -4.9006 D Electric field for dipole correction = -0.000000 0.000000 0.001355 Ry/Bohr/e siesta: 7 -118090.2030 -118090.1967 -118090.1967 0.0017 -4.0598 Dipole moment in unit cell = 0.0000 -0.0000 -4.8825 D Electric field for dipole correction = -0.000000 0.000000 0.001350 Ry/Bohr/e siesta: 8 -118090.2027 -118090.1984 -118090.1984 0.0007 -4.0594 Dipole moment in unit cell = 0.0000 -0.0000 -4.8806 D Electric field for dipole correction = -0.000000 0.000000 0.001349 Ry/Bohr/e siesta: 9 -118090.2027 -118090.1985 -118090.1985 0.0007 -4.0593 Dipole moment in unit cell = 0.0000 -0.0000 -4.8758 D Electric field for dipole correction = -0.000000 0.000000 0.001348 Ry/Bohr/e siesta: 10 -118090.2026 -118090.2005 -118090.2005 0.0003 -4.0581 Dipole moment in unit cell = 0.0000 -0.0000 -4.8756 D Electric field for dipole correction = -0.000000 0.000000 0.001348 Ry/Bohr/e siesta: E_KS(eV) = -118090.2010 siesta: Atomic forces (eV/Ang): 1 0.162930 0.029062 0.052186 2 0.092788 0.054082 0.009067 3 0.021234 0.048591 -0.054031 4 -0.036097 0.098223 -0.071875 5 0.015140 0.088374 -0.094907 6 -0.040691 0.029697 -0.066008 7 0.007862 -0.253107 -0.060269 8 0.038402 0.005228 -0.023830 9 -0.090378 -0.095930 0.050795 10 -0.041261 0.124517 0.084064 11 -0.008764 0.014596 0.017199 12 -0.157518 0.106323 -0.219118 13 -0.060544 0.004207 -0.062724 14 0.057878 -0.100500 -0.128685 15 0.096437 -0.045951 0.034641 16 -0.202603 -0.055270 -0.079930 17 -0.016504 0.065693 0.042770 18 0.062309 -0.093404 -0.104536 19 0.014499 0.004273 -0.105739 20 0.172861 -0.004781 0.011119 21 -0.051621 0.048322 -0.073392 22 -0.139729 -0.006911 -0.021571 23 -0.085760 -0.112501 0.027970 24 0.102298 -0.072494 0.020699 25 0.000384 -0.006111 -0.040075 26 -0.102205 0.096349 0.205093 27 0.023893 -0.046895 0.025253 28 0.004100 0.073145 0.181630 29 0.063877 0.031521 -0.084885 30 0.087559 -0.131430 -0.091389 31 -0.102464 0.031588 0.042186 32 -0.022705 0.105786 0.033219 33 0.059791 -0.145073 -0.008760 34 -0.063698 0.122895 -0.040413 35 0.008431 0.021792 0.008514 36 -0.036892 0.096450 -0.004390 37 -0.012649 -0.139723 -0.065432 38 0.023605 -0.079172 -0.034407 39 -0.114038 0.081379 -0.031827 40 -0.009807 0.007940 -0.002141 41 0.012326 0.128143 -0.007649 42 0.016132 -0.119152 0.003753 43 0.025411 -0.220278 0.008250 44 0.170455 -0.213237 0.090837 45 0.035959 0.109890 0.058323 46 -0.057110 0.082953 0.213761 47 -0.024506 -0.226160 0.002629 48 0.029749 -0.234699 0.084785 49 -0.011119 0.028862 0.083692 50 -0.002073 -0.039200 0.411573 51 -0.023904 0.079581 0.568988 52 0.014467 -0.063247 0.364421 53 0.027453 0.108771 0.570409 54 -0.010379 -0.087528 0.375272 55 0.033436 0.322258 0.974859 56 0.065661 -0.103114 0.100178 57 -0.037933 0.312915 0.935546 58 -0.078598 -0.106633 0.083117 59 0.004357 0.171740 0.622527 60 0.011558 -0.183283 0.982379 61 -0.007254 0.072900 0.077399 62 0.004518 0.062150 -0.160689 63 0.016275 0.065945 0.084554 64 -0.083610 0.011804 -0.178718 65 0.000304 0.064152 0.089958 66 0.084236 0.003816 -0.130109 67 -0.007983 -0.267908 -0.260686 68 -0.002223 0.157532 -0.101562 69 0.121924 -0.318301 -0.316111 70 -0.000261 0.278043 -0.184010 71 -0.111051 -0.316752 -0.320345 72 0.006726 0.298283 -0.196776 73 0.000356 0.008593 -0.046608 74 -0.002933 -0.009853 0.162467 75 0.007109 0.006551 -0.037727 76 0.024870 0.004438 0.109107 77 -0.002787 0.006302 -0.043923 78 -0.017337 0.001748 0.098070 79 0.002628 0.061287 0.080199 80 0.000694 -0.051462 0.052040 81 -0.013202 0.076075 0.095512 82 -0.004576 -0.058759 0.065011 83 0.012612 0.075769 0.105164 84 0.005567 -0.062646 0.074949 85 0.001292 -0.017273 0.090836 86 0.019509 0.088665 0.008313 87 -0.002884 -0.004706 0.096481 88 -0.004488 0.082760 0.035447 89 -0.000517 -0.019881 0.096507 90 -0.017964 0.087433 0.010951 91 0.008355 -0.041062 -0.157019 92 0.004107 0.011809 -0.118623 93 0.001765 -0.057047 -0.183702 94 0.002124 0.014159 -0.119788 95 -0.011018 -0.043932 -0.166948 96 -0.006745 0.016648 -0.116052 97 0.000445 0.034074 0.154713 98 0.001268 0.009321 0.181530 99 -0.000915 0.036801 0.157333 100 -0.003802 0.009616 0.187524 101 0.001036 0.035810 0.157619 102 0.004152 0.009135 0.188402 103 0.001886 -0.009157 0.044412 104 0.001884 -0.029489 0.018338 105 0.000805 -0.010906 0.037379 106 0.000613 -0.028605 0.015070 107 -0.002260 -0.009916 0.038158 108 -0.001292 -0.027876 0.018251 109 -0.001146 -0.169118 -0.163944 110 -0.002439 -0.166285 -0.184230 111 0.000870 -0.168242 -0.164100 112 0.002232 -0.165743 -0.183623 113 -0.000800 -0.167331 -0.164790 114 -0.000730 -0.164958 -0.188026 115 0.001697 0.052983 -0.208637 116 -0.000118 0.084211 -0.205128 117 -0.002339 0.052722 -0.207708 118 -0.001581 0.082468 -0.206307 119 0.000333 0.051119 -0.207783 120 -0.000178 0.082127 -0.202880 121 0.000229 0.071492 -0.343848 122 0.000542 0.061422 -0.336917 123 -0.000022 0.072995 -0.337810 124 0.000243 0.061928 -0.333353 125 -0.000307 0.070929 -0.351823 126 -0.000491 0.060067 -0.348305 127 -0.000034 -0.029160 -0.205240 128 0.000170 -0.031076 -0.207048 129 0.000032 -0.029833 -0.210109 130 -0.000046 -0.031483 -0.209289 131 0.000016 -0.028039 -0.196945 132 -0.000192 -0.029470 -0.195443 133 0.216308 0.079754 -0.210211 134 -0.094512 -0.053289 -0.264390 ---------------------------------------- Tot 0.071392 -0.294363 -0.441870 ---------------------------------------- Max 0.982379 Res 0.150130 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.264390 constrained Stress-tensor-Voigt (kbar): -17.21 -14.97 -6.39 -0.01 -0.30 0.01 (Free)E + p*V (eV/cell) -118047.6594 Target enthalpy (eV/cell) -118090.2010 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 1.980 0.475 0.035 0.193 0.251 0.141 0.103 0.063 0.144 0.158 0.103 0.066 0.118 0.131 134 1.976 0.473 0.035 0.193 0.250 0.141 0.104 0.063 0.142 0.158 0.103 0.065 0.118 0.131 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.766 1.805 -0.015 1.728 1.793 1.699 -0.094 -0.092 -0.085 0.005 0.006 0.003 0.005 0.009 2 6.789 1.858 -0.035 1.678 1.883 1.672 -0.086 -0.140 -0.071 0.007 0.007 0.005 0.007 0.006 3 6.779 1.847 -0.030 1.597 1.918 1.713 -0.061 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 4 6.763 1.812 -0.019 1.777 1.747 1.679 -0.093 -0.086 -0.080 0.008 0.006 0.004 0.004 0.005 5 6.780 1.849 -0.031 1.600 1.911 1.716 -0.061 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.768 1.812 -0.020 1.777 1.750 1.683 -0.094 -0.087 -0.081 0.009 0.006 0.004 0.004 0.005 7 6.781 1.888 -0.054 1.707 1.810 1.723 -0.105 -0.114 -0.108 0.007 0.006 0.005 0.006 0.009 8 6.793 1.863 -0.039 1.676 1.901 1.670 -0.090 -0.143 -0.074 0.007 0.006 0.004 0.006 0.005 9 6.768 1.805 -0.016 1.731 1.794 1.699 -0.095 -0.092 -0.085 0.005 0.006 0.003 0.005 0.009 10 6.791 1.859 -0.036 1.680 1.881 1.671 -0.087 -0.139 -0.070 0.007 0.007 0.005 0.007 0.006 11 6.793 1.850 -0.034 1.641 1.914 1.696 -0.073 -0.145 -0.085 0.006 0.006 0.004 0.006 0.007 12 6.764 1.757 0.009 1.756 1.741 1.694 -0.072 -0.067 -0.074 0.006 0.005 0.003 0.002 0.004 25 6.790 1.884 -0.052 1.742 1.738 1.760 -0.109 -0.108 -0.100 0.008 0.007 0.007 0.006 0.006 26 6.810 1.860 -0.044 1.730 1.763 1.774 -0.093 -0.108 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.794 1.884 -0.052 1.746 1.742 1.756 -0.110 -0.109 -0.100 0.008 0.007 0.008 0.006 0.006 28 6.811 1.860 -0.044 1.730 1.764 1.775 -0.094 -0.108 -0.106 0.006 0.007 0.005 0.008 0.007 29 6.816 1.862 -0.045 1.772 1.751 1.750 -0.105 -0.106 -0.097 0.007 0.008 0.006 0.008 0.006 30 6.800 1.861 -0.043 1.733 1.748 1.774 -0.098 -0.104 -0.104 0.006 0.007 0.005 0.008 0.006 31 6.791 1.861 -0.040 1.728 1.769 1.738 -0.094 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.776 1.881 -0.049 1.759 1.762 1.699 -0.101 -0.106 -0.100 0.007 0.005 0.006 0.005 0.007 33 6.790 1.860 -0.040 1.731 1.768 1.736 -0.095 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.769 1.880 -0.047 1.759 1.759 1.693 -0.101 -0.104 -0.098 0.007 0.005 0.005 0.005 0.007 35 6.784 1.863 -0.040 1.720 1.766 1.735 -0.093 -0.108 -0.092 0.006 0.007 0.006 0.007 0.006 36 6.817 1.890 -0.060 1.795 1.792 1.710 -0.119 -0.115 -0.112 0.008 0.006 0.008 0.005 0.009 49 6.833 1.856 -0.045 1.782 1.740 1.780 -0.108 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.765 1.760 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.043 1.773 1.745 1.768 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.822 1.855 -0.042 1.767 1.758 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.821 1.855 -0.043 1.773 1.744 1.769 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 54 6.822 1.855 -0.042 1.767 1.758 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.801 1.856 -0.040 1.745 1.753 1.759 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.834 1.857 -0.046 1.779 1.752 1.775 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.040 1.745 1.752 1.759 -0.098 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 58 6.833 1.857 -0.045 1.778 1.752 1.774 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.753 1.760 1.763 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.811 1.856 -0.041 1.767 1.745 1.761 -0.103 -0.105 -0.101 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.760 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.232 0.428 0.224 1.977 1.978 1.974 1.990 1.963 0.010 0.006 0.007 0.002 0.005 0.246 0.220 0.202 14 11.191 0.356 0.239 1.972 1.981 1.976 1.975 1.971 0.006 0.004 0.008 0.008 0.006 0.199 0.238 0.252 15 11.232 0.433 0.222 1.976 1.979 1.974 1.990 1.963 0.010 0.006 0.006 0.002 0.006 0.246 0.218 0.202 16 11.191 0.358 0.242 1.973 1.981 1.976 1.974 1.970 0.006 0.004 0.008 0.008 0.006 0.198 0.238 0.252 17 11.155 0.358 0.225 1.977 1.977 1.975 1.983 1.968 0.008 0.007 0.008 0.005 0.007 0.228 0.229 0.201 18 11.204 0.362 0.268 1.972 1.981 1.974 1.973 1.963 0.006 0.004 0.009 0.009 0.005 0.182 0.239 0.258 19 11.197 0.369 0.221 1.974 1.982 1.974 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.233 0.231 0.233 20 11.151 0.169 0.352 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.007 0.239 0.227 0.240 21 11.197 0.368 0.221 1.973 1.982 1.974 1.981 1.972 0.006 0.004 0.007 0.005 0.007 0.231 0.231 0.234 22 11.150 0.169 0.351 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.007 0.239 0.227 0.240 23 11.193 0.380 0.214 1.973 1.982 1.974 1.983 1.972 0.007 0.005 0.007 0.004 0.007 0.230 0.227 0.229 24 11.124 0.442 0.199 1.976 1.985 1.972 1.979 1.969 0.010 0.003 0.003 0.006 0.011 0.207 0.136 0.224 37 11.221 0.358 0.245 1.981 1.980 1.970 1.977 1.977 0.003 0.004 0.006 0.006 0.005 0.229 0.240 0.239 38 11.194 0.381 0.211 1.976 1.978 1.976 1.981 1.976 0.006 0.005 0.007 0.004 0.006 0.235 0.226 0.226 39 11.216 0.375 0.227 1.978 1.980 1.974 1.977 1.978 0.004 0.005 0.007 0.005 0.005 0.231 0.233 0.238 40 11.202 0.382 0.212 1.977 1.979 1.975 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.228 0.228 41 11.215 0.375 0.227 1.977 1.980 1.974 1.978 1.978 0.004 0.005 0.007 0.005 0.005 0.231 0.233 0.237 42 11.203 0.383 0.211 1.977 1.979 1.975 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.237 0.228 0.227 43 11.232 0.430 0.194 1.975 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.217 0.227 0.246 44 11.206 0.344 0.251 1.979 1.976 1.971 1.981 1.975 0.006 0.005 0.006 0.005 0.004 0.242 0.239 0.220 45 11.210 0.398 0.205 1.977 1.979 1.977 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.227 0.225 0.239 46 11.230 0.422 0.195 1.979 1.980 1.976 1.981 1.976 0.006 0.006 0.008 0.006 0.006 0.231 0.239 0.221 47 11.231 0.428 0.195 1.975 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.218 0.227 0.246 48 11.209 0.350 0.247 1.979 1.976 1.971 1.982 1.975 0.006 0.005 0.007 0.005 0.005 0.241 0.239 0.220 61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.232 62 11.156 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.228 0.230 63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.170 0.328 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.231 0.231 65 11.173 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.169 0.330 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.231 0.231 67 11.175 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.225 68 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 0.228 0.229 0.231 69 11.179 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.225 70 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.230 0.231 71 11.178 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.225 72 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 0.227 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.227 109 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 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 437 MB siesta: ============================== Begin CG move = 71 ============================== outcoor: Atomic coordinates (fractional): 0.48951601 0.43454044 0.37895552 2 1 O 0.48344412 0.91552943 0.37952858 2 2 O 0.98360349 0.15760419 0.38214269 2 3 O 1.00268480 0.65975093 0.38383182 2 4 O 0.65552437 0.15870540 0.38285739 2 5 O 0.63245917 0.66043920 0.38383425 2 6 O 0.81775532 0.45189158 0.37768240 2 7 O 0.81807212 0.89600280 0.37944583 2 8 O 0.14342235 0.43543496 0.37911842 2 9 O 0.15273230 0.91633445 0.37976838 2 10 O 0.32048742 0.17695346 0.37990519 2 11 O 0.31963301 0.65071022 0.39313564 2 12 O 0.65913910 0.32096647 0.37457904 3 13 Zn 0.64401876 0.83714689 0.36636548 3 14 Zn 0.97582963 0.32097322 0.37503456 3 15 Zn 0.99214521 0.84245047 0.36617316 3 16 Zn 0.31757633 0.33800787 0.36752632 3 17 Zn 0.31900689 0.85531123 0.36601150 3 18 Zn 0.48366521 0.08625131 0.37054784 3 19 Zn 0.66346394 0.52186152 0.34848356 3 20 Zn 0.15898539 0.08668790 0.37023942 3 21 Zn -0.02617724 0.52217541 0.34858820 3 22 Zn 0.81898324 0.06984187 0.37170121 3 23 Zn 0.81797366 0.61741385 0.39478827 3 24 Zn 0.65009757 0.34813695 0.32817188 2 25 O 0.65399790 0.83830009 0.32290242 2 26 O 0.98269061 0.34791547 0.32812763 2 27 O 0.98308445 0.83855279 0.32301116 2 28 O 0.31801264 0.33828721 0.32492576 2 29 O 0.31621570 0.83274797 0.32405339 2 30 O 0.48573131 0.08873544 0.32411230 2 31 O 0.49560558 0.58793360 0.32630887 2 32 O 0.15133415 0.09097850 0.32429051 2 33 O 0.14129274 0.58566941 0.32627345 2 34 O 0.81679733 0.09330887 0.32495623 2 35 O 0.81753756 0.58124475 0.32270622 2 36 O 0.81740316 0.40660568 0.30755042 3 37 Zn 0.81769561 0.92988058 0.31002700 3 38 Zn 0.15641222 0.41570058 0.30934586 3 39 Zn 0.15164015 0.92245213 0.30979384 3 40 Zn 0.47760178 0.42186648 0.30932020 3 41 Zn 0.48364811 0.92353420 0.30986794 3 42 Zn 0.64998378 0.17086082 0.31086055 3 43 Zn 0.64655893 0.68283656 0.30650021 3 44 Zn 0.31845358 0.16913423 0.30936989 3 45 Zn 0.31764266 0.66843520 0.30900046 3 46 Zn 0.98466924 0.17163278 0.31117136 3 47 Zn 0.98399069 0.68144476 0.30696284 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 0.15955304 0.58585042 0.38568214 1 133 Al 0.47604987 0.58733198 0.38608541 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: 72 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -5.7491 D Electric field for dipole correction = -0.000000 0.000000 0.001589 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.1927 -118090.2556 -118090.2556 0.0335 -3.9528 Dipole moment in unit cell = 0.0000 -0.0000 -1.7982 D Electric field for dipole correction = -0.000000 0.000000 0.000497 Ry/Bohr/e siesta: 2 -118090.4600 -118090.0815 -118090.0816 0.0351 -4.1946 Dipole moment in unit cell = 0.0000 -0.0000 -4.3589 D Electric field for dipole correction = -0.000000 0.000000 0.001205 Ry/Bohr/e siesta: 3 -118090.1734 -118090.2247 -118090.2247 0.0206 -4.1123 Dipole moment in unit cell = 0.0000 -0.0000 -4.4249 D Electric field for dipole correction = -0.000000 0.000000 0.001223 Ry/Bohr/e siesta: 4 -118090.1710 -118090.2236 -118090.2236 0.0201 -4.1043 Dipole moment in unit cell = 0.0000 -0.0000 -5.0767 D Electric field for dipole correction = -0.000000 0.000000 0.001403 Ry/Bohr/e siesta: 5 -118090.1623 -118090.1557 -118090.1557 0.0056 -4.0268 Dipole moment in unit cell = 0.0000 -0.0000 -5.0005 D Electric field for dipole correction = -0.000000 0.000000 0.001382 Ry/Bohr/e siesta: 6 -118090.1586 -118090.1526 -118090.1526 0.0032 -4.0417 Dipole moment in unit cell = 0.0000 -0.0000 -5.0278 D Electric field for dipole correction = -0.000000 0.000000 0.001390 Ry/Bohr/e siesta: 7 -118090.1575 -118090.1478 -118090.1478 0.0024 -4.0441 Dipole moment in unit cell = 0.0000 -0.0000 -5.0104 D Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e siesta: 8 -118090.1570 -118090.1499 -118090.1499 0.0012 -4.0425 Dipole moment in unit cell = 0.0000 -0.0000 -5.0118 D Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e siesta: 9 -118090.1570 -118090.1502 -118090.1502 0.0011 -4.0414 Dipole moment in unit cell = 0.0000 -0.0000 -5.0051 D Electric field for dipole correction = -0.000000 0.000000 0.001383 Ry/Bohr/e siesta: 10 -118090.1569 -118090.1535 -118090.1535 0.0004 -4.0398 Dipole moment in unit cell = 0.0000 -0.0000 -5.0070 D Electric field for dipole correction = -0.000000 0.000000 0.001384 Ry/Bohr/e siesta: E_KS(eV) = -118090.1536 siesta: Atomic forces (eV/Ang): 1 0.387467 0.368963 0.158972 2 0.522644 0.042693 0.122334 3 0.013445 0.345934 -0.035461 4 -0.119431 0.235832 -0.034282 5 0.104563 0.294459 -0.111199 6 0.365002 0.135092 0.020949 7 -0.013779 -0.217327 -0.040736 8 -0.184409 -0.103701 -0.024936 9 -0.261319 -0.229977 0.055218 10 -0.057366 0.015145 0.071958 11 0.023670 0.224359 0.015911 12 -0.769568 0.160234 -0.242596 13 -0.119799 -0.303930 -0.109939 14 0.103462 0.394065 -0.166391 15 0.053748 -0.389150 0.018484 16 -0.037141 -0.061343 -0.176299 17 -0.004565 -0.037625 0.059755 18 -0.410529 -0.230355 -0.108496 19 0.046480 0.172398 -0.137438 20 -0.285292 0.085562 0.050234 21 -0.113447 0.116936 -0.149231 22 0.058140 0.030679 -0.037521 23 -0.143929 -0.226195 0.063546 24 -0.033421 -0.273986 -0.099047 25 -0.047602 0.069282 -0.173617 26 -0.217033 0.129634 0.340803 27 0.178922 0.030419 -0.080382 28 -0.003080 0.078625 0.242745 29 0.097596 -0.091167 -0.118973 30 0.214058 -0.211604 -0.287098 31 -0.205025 0.031041 0.089445 32 -0.099702 0.159910 -0.141192 33 0.042605 -0.259965 -0.058218 34 -0.027176 0.165318 -0.208055 35 0.119780 0.072576 0.123236 36 -0.023286 0.140032 -0.056773 37 -0.059615 -0.334383 -0.060538 38 0.063701 -0.035561 -0.162320 39 -0.237182 0.108069 0.003685 40 0.002563 0.197569 -0.031734 41 0.055330 -0.255518 0.061465 42 -0.019035 -0.217418 -0.038159 43 0.078122 0.269693 -0.054245 44 0.074876 -0.397990 0.157858 45 -0.018081 0.173565 0.093895 46 -0.086491 0.115241 0.562963 47 0.031843 0.030146 -0.040209 48 0.259509 -0.246728 0.085490 49 -0.011843 0.031809 0.047829 50 -0.004244 -0.057978 0.434935 51 -0.032707 0.121486 0.627474 52 0.025333 -0.088328 0.397913 53 0.030310 0.166150 0.630191 54 -0.018636 -0.115780 0.424062 55 0.022357 0.313849 0.950843 56 0.024551 -0.124423 0.075077 57 -0.037661 0.310120 0.923831 58 -0.047886 -0.127131 0.124303 59 0.012062 0.188190 0.598422 60 0.020849 -0.213930 0.986279 61 -0.002584 0.059101 0.093329 62 0.012096 0.049269 -0.151598 63 0.012064 0.068567 0.087674 64 -0.049573 -0.018151 -0.237306 65 -0.000638 0.062428 0.111533 66 0.036869 -0.017028 -0.163721 67 -0.008300 -0.292333 -0.244849 68 -0.006887 0.229454 -0.111428 69 0.114965 -0.343651 -0.306925 70 -0.011057 0.305569 -0.170909 71 -0.103951 -0.339186 -0.305340 72 0.025213 0.338841 -0.195736 73 -0.000625 0.010153 -0.059219 74 -0.005465 -0.008223 0.169197 75 0.005463 0.004976 -0.045772 76 0.018871 0.009118 0.124269 77 -0.000199 0.005444 -0.053020 78 -0.009737 0.005698 0.112469 79 0.003196 0.069329 0.082988 80 0.001899 -0.064624 0.060410 81 -0.010834 0.082450 0.093394 82 -0.001534 -0.065869 0.056572 83 0.009414 0.081593 0.105319 84 0.001525 -0.070640 0.070486 85 -0.000309 -0.022696 0.095845 86 0.016452 0.097141 0.006157 87 -0.003452 -0.010815 0.099928 88 -0.004958 0.087111 0.021409 89 0.001654 -0.025757 0.100322 90 -0.014376 0.094800 0.005929 91 0.006557 -0.047583 -0.159994 92 -0.001548 0.016662 -0.116039 93 0.002446 -0.061087 -0.184356 94 0.003334 0.018316 -0.114151 95 -0.009919 -0.050531 -0.170330 96 -0.002334 0.021558 -0.114543 97 0.000607 0.035578 0.153320 98 0.001362 0.008156 0.185079 99 -0.000460 0.038102 0.154808 100 -0.003122 0.007531 0.189104 101 0.000441 0.037243 0.155407 102 0.003326 0.007311 0.190330 103 0.001731 -0.007917 0.045313 104 0.001652 -0.030816 0.016014 105 0.000488 -0.009263 0.039343 106 -0.000230 -0.030022 0.014586 107 -0.001807 -0.008273 0.039861 108 -0.000245 -0.029294 0.017396 109 -0.000747 -0.168840 -0.162734 110 -0.001825 -0.166242 -0.186059 111 0.000330 -0.168067 -0.162784 112 0.001481 -0.165779 -0.185381 113 -0.000654 -0.167626 -0.163192 114 -0.000598 -0.165127 -0.189178 115 0.001325 0.050882 -0.208538 116 -0.000653 0.086212 -0.204551 117 -0.001841 0.050663 -0.207793 118 -0.000902 0.084494 -0.205973 119 0.000214 0.049150 -0.208205 120 -0.000314 0.084318 -0.203501 121 0.000098 0.072197 -0.344202 122 0.000356 0.060702 -0.336608 123 -0.000062 0.073697 -0.338312 124 0.000206 0.061167 -0.333218 125 -0.000147 0.071618 -0.352217 126 -0.000311 0.059351 -0.348014 127 -0.000047 -0.029010 -0.205152 128 0.000155 -0.031154 -0.206864 129 0.000027 -0.029718 -0.210031 130 -0.000046 -0.031606 -0.209117 131 0.000035 -0.027897 -0.196858 132 -0.000176 -0.029557 -0.195260 133 0.982134 0.238904 -0.183296 134 -0.406993 -0.776425 -0.483403 ---------------------------------------- Tot -0.118766 0.057628 -0.802868 ---------------------------------------- Max 0.986279 Res 0.194542 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.982134 constrained Stress-tensor-Voigt (kbar): -17.85 -14.95 -6.23 -0.11 -0.29 -0.01 (Free)E + p*V (eV/cell) -118047.1141 Target enthalpy (eV/cell) -118090.1536 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 1.988 0.477 0.035 0.190 0.256 0.138 0.104 0.061 0.147 0.159 0.106 0.066 0.116 0.132 134 1.975 0.469 0.035 0.192 0.255 0.138 0.107 0.061 0.139 0.157 0.105 0.065 0.119 0.134 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.756 1.800 -0.012 1.714 1.799 1.693 -0.089 -0.092 -0.083 0.004 0.005 0.003 0.005 0.009 2 6.796 1.854 -0.035 1.680 1.889 1.675 -0.086 -0.141 -0.071 0.007 0.007 0.005 0.007 0.006 3 6.778 1.847 -0.030 1.599 1.920 1.710 -0.062 -0.145 -0.087 0.006 0.006 0.003 0.006 0.007 4 6.772 1.813 -0.021 1.780 1.750 1.687 -0.095 -0.087 -0.082 0.008 0.006 0.004 0.004 0.005 5 6.781 1.849 -0.031 1.603 1.914 1.712 -0.063 -0.145 -0.087 0.006 0.006 0.004 0.006 0.007 6 6.783 1.813 -0.022 1.779 1.756 1.702 -0.096 -0.088 -0.088 0.009 0.006 0.004 0.004 0.005 7 6.780 1.890 -0.055 1.713 1.802 1.724 -0.106 -0.113 -0.108 0.007 0.006 0.005 0.006 0.009 8 6.793 1.862 -0.039 1.676 1.902 1.671 -0.090 -0.144 -0.074 0.007 0.006 0.004 0.006 0.005 9 6.770 1.803 -0.015 1.733 1.798 1.697 -0.096 -0.092 -0.084 0.004 0.005 0.003 0.005 0.009 10 6.793 1.857 -0.035 1.682 1.884 1.672 -0.087 -0.140 -0.071 0.007 0.007 0.005 0.007 0.006 11 6.795 1.849 -0.034 1.644 1.916 1.696 -0.074 -0.146 -0.084 0.006 0.006 0.004 0.006 0.007 12 6.763 1.754 0.010 1.759 1.745 1.689 -0.074 -0.067 -0.074 0.006 0.005 0.003 0.002 0.004 25 6.786 1.884 -0.051 1.740 1.731 1.762 -0.108 -0.106 -0.100 0.008 0.007 0.007 0.006 0.006 26 6.810 1.860 -0.044 1.729 1.765 1.772 -0.092 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.790 1.884 -0.052 1.745 1.736 1.758 -0.109 -0.108 -0.100 0.008 0.007 0.007 0.006 0.006 28 6.812 1.860 -0.044 1.729 1.766 1.774 -0.094 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.814 1.862 -0.044 1.769 1.752 1.747 -0.104 -0.106 -0.096 0.007 0.008 0.006 0.008 0.006 30 6.799 1.861 -0.043 1.733 1.748 1.773 -0.098 -0.103 -0.104 0.006 0.007 0.005 0.008 0.006 31 6.793 1.861 -0.041 1.726 1.773 1.737 -0.093 -0.109 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.768 1.884 -0.049 1.758 1.745 1.701 -0.100 -0.102 -0.099 0.007 0.005 0.006 0.005 0.007 33 6.788 1.861 -0.040 1.731 1.769 1.732 -0.095 -0.108 -0.092 0.006 0.007 0.006 0.007 0.006 34 6.758 1.882 -0.047 1.760 1.739 1.691 -0.101 -0.099 -0.097 0.007 0.005 0.006 0.005 0.007 35 6.790 1.863 -0.041 1.723 1.774 1.734 -0.093 -0.109 -0.092 0.006 0.007 0.006 0.007 0.006 36 6.821 1.891 -0.061 1.796 1.792 1.716 -0.120 -0.115 -0.113 0.008 0.006 0.008 0.005 0.009 49 6.833 1.857 -0.045 1.783 1.740 1.780 -0.108 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.763 1.761 1.761 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.820 1.856 -0.043 1.772 1.743 1.769 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.821 1.855 -0.042 1.766 1.758 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.820 1.856 -0.043 1.772 1.743 1.770 -0.105 -0.101 -0.105 0.007 0.008 0.006 0.008 0.007 54 6.821 1.855 -0.042 1.766 1.758 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.802 1.856 -0.040 1.745 1.754 1.759 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.835 1.858 -0.046 1.780 1.751 1.775 -0.109 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.040 1.744 1.753 1.758 -0.098 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 58 6.832 1.857 -0.045 1.779 1.751 1.773 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.753 1.761 1.763 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.812 1.857 -0.042 1.771 1.740 1.763 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.759 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.236 0.432 0.220 1.977 1.978 1.975 1.990 1.964 0.010 0.006 0.007 0.002 0.005 0.248 0.221 0.202 14 11.190 0.358 0.236 1.971 1.981 1.976 1.976 1.972 0.006 0.004 0.008 0.007 0.006 0.199 0.237 0.252 15 11.234 0.435 0.219 1.977 1.979 1.974 1.990 1.963 0.010 0.006 0.007 0.002 0.006 0.247 0.219 0.201 16 11.190 0.356 0.242 1.972 1.981 1.975 1.975 1.970 0.006 0.004 0.008 0.008 0.006 0.198 0.237 0.252 17 11.151 0.355 0.225 1.977 1.977 1.975 1.983 1.968 0.008 0.007 0.008 0.005 0.007 0.228 0.228 0.201 18 11.193 0.347 0.271 1.971 1.981 1.974 1.972 1.963 0.006 0.004 0.009 0.009 0.005 0.184 0.239 0.257 19 11.192 0.364 0.223 1.973 1.982 1.974 1.981 1.971 0.007 0.004 0.007 0.004 0.007 0.232 0.230 0.233 20 11.150 0.159 0.359 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.006 0.240 0.229 0.240 21 11.194 0.364 0.223 1.973 1.982 1.974 1.981 1.971 0.007 0.004 0.007 0.005 0.007 0.232 0.231 0.234 22 11.148 0.153 0.363 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.006 0.240 0.229 0.241 23 11.191 0.378 0.215 1.973 1.982 1.974 1.983 1.971 0.007 0.005 0.007 0.004 0.008 0.230 0.226 0.230 24 11.120 0.442 0.198 1.977 1.985 1.973 1.979 1.969 0.010 0.003 0.003 0.006 0.011 0.206 0.134 0.223 37 11.222 0.358 0.247 1.981 1.980 1.970 1.977 1.977 0.003 0.004 0.006 0.006 0.005 0.229 0.241 0.239 38 11.191 0.373 0.216 1.976 1.978 1.976 1.981 1.976 0.006 0.005 0.007 0.004 0.006 0.235 0.226 0.227 39 11.223 0.387 0.221 1.977 1.980 1.975 1.977 1.978 0.004 0.005 0.007 0.005 0.005 0.230 0.232 0.238 40 11.203 0.386 0.210 1.977 1.979 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.236 0.228 0.228 41 11.222 0.386 0.221 1.977 1.979 1.974 1.978 1.979 0.004 0.005 0.007 0.005 0.005 0.231 0.232 0.238 42 11.206 0.387 0.210 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.005 0.238 0.228 0.227 43 11.226 0.423 0.198 1.975 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.216 0.227 0.245 44 11.207 0.344 0.253 1.979 1.976 1.971 1.981 1.975 0.005 0.006 0.007 0.005 0.004 0.242 0.239 0.220 45 11.210 0.400 0.203 1.977 1.979 1.977 1.978 1.977 0.005 0.005 0.007 0.005 0.006 0.227 0.225 0.238 46 11.235 0.430 0.193 1.980 1.980 1.976 1.980 1.976 0.006 0.006 0.008 0.006 0.006 0.232 0.238 0.220 47 11.229 0.427 0.196 1.975 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.216 0.226 0.246 48 11.212 0.353 0.246 1.979 1.976 1.971 1.982 1.975 0.006 0.005 0.007 0.005 0.005 0.242 0.240 0.221 61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.233 62 11.155 0.316 0.243 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.227 0.230 63 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.171 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.233 0.231 65 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.170 0.330 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.231 0.231 67 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.225 68 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 0.227 0.230 0.232 69 11.179 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.225 70 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 71 11.177 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.175 0.339 0.233 1.976 1.980 1.974 1.980 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 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 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 0.227 109 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 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 439 MB siesta: ============================== Begin CG move = 72 ============================== outcoor: Atomic coordinates (fractional): 0.49197237 0.43491833 0.37894967 2 1 O 0.48405568 0.91591050 0.37968185 2 2 O 0.98361495 0.15818993 0.38236020 2 3 O 1.00354937 0.65975657 0.38406906 2 4 O 0.65640993 0.15889704 0.38302175 2 5 O 0.63217873 0.66020122 0.38406704 2 6 O 0.81770363 0.45111817 0.37768346 2 7 O 0.81795400 0.89509410 0.37940516 2 8 O 0.14254789 0.43534462 0.37898041 2 9 O 0.15257344 0.91652399 0.37988752 2 10 O 0.32081710 0.17783158 0.37994847 2 11 O 0.31874063 0.64892347 0.39436546 2 12 O 0.66019544 0.32035060 0.37490513 3 13 Zn 0.64405000 0.83902790 0.36606282 3 14 Zn 0.97470518 0.32047622 0.37533262 3 15 Zn 0.99281985 0.84277455 0.36593978 3 16 Zn 0.31773745 0.33804129 0.36748150 3 17 Zn 0.31816414 0.85567237 0.36598851 3 18 Zn 0.48404447 0.08702732 0.37027808 3 19 Zn 0.66020548 0.52242694 0.34856071 3 20 Zn 0.15872435 0.08725671 0.37012380 3 21 Zn -0.02388587 0.52246208 0.34864210 3 22 Zn 0.81922638 0.06926227 0.37176998 3 23 Zn 0.81771856 0.61649050 0.39454498 3 24 Zn 0.64988402 0.34890871 0.32799994 2 25 O 0.65356564 0.83837470 0.32290914 2 26 O 0.98388410 0.34883835 0.32792660 2 27 O 0.98313962 0.83886118 0.32297501 2 28 O 0.31805139 0.33706300 0.32497247 2 29 O 0.31672142 0.83326138 0.32388660 2 30 O 0.48604127 0.08901989 0.32412008 2 31 O 0.49482656 0.58740991 0.32550120 2 32 O 0.15068818 0.09078547 0.32427124 2 33 O 0.14166080 0.58560782 0.32552081 2 34 O 0.81739337 0.09427450 0.32522026 2 35 O 0.81775939 0.58143546 0.32313719 2 36 O 0.81746174 0.40712708 0.30760317 3 37 Zn 0.81770178 0.93050755 0.30984578 3 38 Zn 0.15691611 0.41523593 0.30927031 3 39 Zn 0.15164101 0.92341507 0.30967181 3 40 Zn 0.47743654 0.42004891 0.30924404 3 41 Zn 0.48371621 0.92338035 0.30973188 3 42 Zn 0.65045735 0.17314243 0.31088594 3 43 Zn 0.64804552 0.68204967 0.30659818 3 44 Zn 0.31820041 0.16854644 0.30937937 3 45 Zn 0.31760425 0.66858520 0.30930538 3 46 Zn 0.98478161 0.17351845 0.31112089 3 47 Zn 0.98502051 0.68153721 0.30691626 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 0.16059209 0.58517091 0.38651759 1 133 Al 0.47530554 0.58556733 0.38671702 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: 73 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -3.9204 D Electric field for dipole correction = -0.000000 0.000000 0.001084 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2515 -118090.0770 -118090.0770 0.0383 -4.1707 Dipole moment in unit cell = 0.0000 -0.0000 -8.9021 D Electric field for dipole correction = -0.000000 0.000000 0.002461 Ry/Bohr/e siesta: 2 -118090.5276 -118090.0740 -118090.0740 0.0498 -3.6743 Dipole moment in unit cell = 0.0000 -0.0000 -5.2104 D Electric field for dipole correction = -0.000000 0.000000 0.001440 Ry/Bohr/e siesta: 3 -118090.2127 -118090.1055 -118090.1184 0.0275 -4.0225 Dipole moment in unit cell = 0.0000 -0.0000 -5.3816 D Electric field for dipole correction = -0.000000 0.000000 0.001487 Ry/Bohr/e siesta: 4 -118090.2128 -118090.1094 -118090.1094 0.0255 -4.0043 Dipole moment in unit cell = 0.0000 -0.0000 -4.8722 D Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e siesta: 5 -118090.2137 -118090.1785 -118090.1785 0.0059 -4.0673 Dipole moment in unit cell = 0.0000 -0.0000 -4.9063 D Electric field for dipole correction = -0.000000 0.000000 0.001356 Ry/Bohr/e siesta: 6 -118090.2142 -118090.1835 -118090.1835 0.0048 -4.0636 Dipole moment in unit cell = 0.0000 -0.0000 -4.8692 D Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e siesta: 7 -118090.2108 -118090.1997 -118090.1997 0.0021 -4.0543 Dipole moment in unit cell = 0.0000 -0.0000 -4.8698 D Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e siesta: 8 -118090.2107 -118090.1999 -118090.1999 0.0020 -4.0544 Dipole moment in unit cell = 0.0000 -0.0000 -4.9063 D Electric field for dipole correction = -0.000000 0.000000 0.001356 Ry/Bohr/e siesta: 9 -118090.2097 -118090.2043 -118090.2043 0.0009 -4.0524 Dipole moment in unit cell = 0.0000 -0.0000 -4.9111 D Electric field for dipole correction = -0.000000 0.000000 0.001357 Ry/Bohr/e siesta: 10 -118090.2097 -118090.2065 -118090.2065 0.0005 -4.0542 Dipole moment in unit cell = 0.0000 -0.0000 -4.9161 D Electric field for dipole correction = -0.000000 0.000000 0.001359 Ry/Bohr/e siesta: E_KS(eV) = -118090.2069 siesta: Atomic forces (eV/Ang): 1 0.242481 0.118930 0.069908 2 0.201535 0.049731 0.038596 3 0.019501 0.131050 -0.049275 4 -0.056400 0.132536 -0.062345 5 0.036718 0.145139 -0.104929 6 0.064384 0.060339 -0.045716 7 0.002996 -0.244213 -0.057042 8 -0.019640 -0.024767 -0.023853 9 -0.137608 -0.135009 0.045946 10 -0.043021 0.095072 0.081357 11 -0.000724 0.072411 0.016779 12 -0.330952 0.121475 -0.194404 13 -0.070575 -0.081845 -0.087424 14 0.067301 0.004898 -0.155776 15 0.074874 -0.144282 0.041160 16 -0.156055 -0.054386 -0.114809 17 -0.011760 0.037441 0.049651 18 -0.060992 -0.126102 -0.107123 19 0.020984 0.058980 -0.132735 20 0.064799 0.027609 0.012138 21 -0.067131 0.074182 -0.097205 22 -0.127312 0.002922 -0.030070 23 -0.100025 -0.138140 0.037943 24 0.067717 -0.141551 -0.006017 25 -0.013164 0.010861 -0.077033 26 -0.131865 0.105260 0.242018 27 0.066997 -0.028101 -0.003443 28 0.000906 0.074332 0.198784 29 0.073436 -0.000799 -0.091458 30 0.121351 -0.152598 -0.139909 31 -0.128155 0.031030 0.054823 32 -0.046941 0.119937 0.000245 33 0.055252 -0.177051 -0.021824 34 -0.052801 0.135294 -0.068950 35 0.035053 0.036207 0.042094 36 -0.034392 0.108658 -0.014330 37 -0.025003 -0.187686 -0.060128 38 0.033904 -0.072402 -0.072831 39 -0.152013 0.084081 -0.016176 40 -0.008317 0.045404 -0.009752 41 0.027684 0.051227 0.019654 42 0.003682 -0.140252 -0.010364 43 0.037933 -0.148931 -0.018550 44 0.165806 -0.274392 0.106517 45 0.023382 0.131529 0.066098 46 -0.065403 0.089693 0.313988 47 -0.011979 -0.210688 -0.009490 48 0.093397 -0.239768 0.085376 49 -0.011446 0.029364 0.073991 50 -0.002822 -0.044462 0.419399 51 -0.026266 0.090254 0.583223 52 0.017323 -0.070045 0.372904 53 0.028351 0.123671 0.584867 54 -0.012388 -0.094516 0.388075 55 0.030626 0.320077 0.969227 56 0.055777 -0.108634 0.092493 57 -0.038101 0.312322 0.932767 58 -0.071419 -0.111900 0.093452 59 0.006502 0.176651 0.615834 60 0.013698 -0.191379 0.981808 61 -0.005940 0.068988 0.081128 62 0.006387 0.058763 -0.157900 63 0.014981 0.066365 0.084913 64 -0.074630 0.004065 -0.194443 65 0.000165 0.063599 0.095474 66 0.071836 -0.001675 -0.138891 67 -0.008096 -0.274364 -0.256104 68 -0.003347 0.176645 -0.103622 69 0.120068 -0.325112 -0.313615 70 -0.002848 0.285640 -0.180663 71 -0.109145 -0.322657 -0.316436 72 0.011226 0.309084 -0.196524 73 0.000143 0.009132 -0.049848 74 -0.003554 -0.009372 0.165012 75 0.006506 0.006146 -0.039669 76 0.023120 0.005640 0.113768 77 -0.001995 0.006144 -0.046023 78 -0.015179 0.002814 0.102739 79 0.002742 0.063691 0.081674 80 0.000960 -0.055286 0.054819 81 -0.012425 0.078012 0.095524 82 -0.003669 -0.061020 0.063062 83 0.011673 0.077610 0.105772 84 0.004441 -0.065083 0.073960 85 0.000816 -0.018779 0.091899 86 0.018601 0.090957 0.007234 87 -0.003020 -0.006335 0.097068 88 -0.004614 0.083987 0.031120 89 0.000096 -0.021513 0.097303 90 -0.016912 0.089449 0.009150 91 0.007861 -0.042933 -0.158152 92 0.002536 0.013199 -0.118117 93 0.001959 -0.058195 -0.184134 94 0.002430 0.015307 -0.118366 95 -0.010718 -0.045824 -0.168160 96 -0.005500 0.018059 -0.115811 97 0.000483 0.034403 0.154461 98 0.001321 0.008927 0.182740 99 -0.000797 0.037118 0.156772 100 -0.003579 0.008994 0.188158 101 0.000856 0.036166 0.157152 102 0.003858 0.008569 0.189146 103 0.001835 -0.008715 0.044820 104 0.001816 -0.029843 0.017791 105 0.000723 -0.010343 0.038101 106 0.000369 -0.029012 0.015070 107 -0.002158 -0.009363 0.038797 108 -0.000994 -0.028273 0.018128 109 -0.001034 -0.168973 -0.163609 110 -0.002271 -0.166206 -0.184817 111 0.000718 -0.168118 -0.163730 112 0.002036 -0.165679 -0.184165 113 -0.000757 -0.167336 -0.164328 114 -0.000697 -0.164928 -0.188356 115 0.001595 0.052331 -0.208640 116 -0.000267 0.084668 -0.205025 117 -0.002202 0.052081 -0.207758 118 -0.001390 0.082931 -0.206276 119 0.000300 0.050502 -0.207924 120 -0.000217 0.082632 -0.203115 121 0.000204 0.071643 -0.344136 122 0.000509 0.061222 -0.337024 123 -0.000031 0.073132 -0.338134 124 0.000244 0.061724 -0.333524 125 -0.000275 0.071072 -0.352109 126 -0.000457 0.059871 -0.348435 127 -0.000038 -0.029073 -0.204939 128 0.000167 -0.031050 -0.206714 129 0.000031 -0.029755 -0.209814 130 -0.000044 -0.031472 -0.208959 131 0.000021 -0.027954 -0.196645 132 -0.000190 -0.029446 -0.195109 133 0.422102 0.124453 -0.187801 134 -0.174478 -0.240714 -0.319186 ---------------------------------------- Tot 0.013949 -0.324003 -0.525840 ---------------------------------------- Max 0.981808 Res 0.156200 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.422102 constrained Stress-tensor-Voigt (kbar): -17.36 -14.95 -6.33 -0.04 -0.30 0.01 (Free)E + p*V (eV/cell) -118047.5838 Target enthalpy (eV/cell) -118090.2069 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 1.982 0.475 0.035 0.192 0.252 0.140 0.104 0.062 0.144 0.158 0.104 0.066 0.117 0.131 134 1.976 0.471 0.035 0.192 0.252 0.141 0.105 0.063 0.141 0.157 0.104 0.065 0.118 0.131 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.763 1.803 -0.014 1.724 1.794 1.698 -0.092 -0.092 -0.084 0.004 0.005 0.003 0.005 0.009 2 6.791 1.857 -0.035 1.678 1.885 1.672 -0.086 -0.140 -0.071 0.007 0.007 0.005 0.007 0.006 3 6.779 1.847 -0.030 1.598 1.918 1.712 -0.061 -0.145 -0.087 0.006 0.006 0.003 0.006 0.007 4 6.766 1.813 -0.020 1.778 1.748 1.681 -0.094 -0.086 -0.080 0.008 0.006 0.004 0.004 0.005 5 6.780 1.849 -0.031 1.601 1.912 1.715 -0.061 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.772 1.813 -0.021 1.778 1.752 1.688 -0.095 -0.087 -0.083 0.009 0.006 0.004 0.004 0.005 7 6.780 1.889 -0.054 1.709 1.808 1.723 -0.105 -0.114 -0.108 0.007 0.006 0.005 0.006 0.009 8 6.793 1.863 -0.039 1.676 1.901 1.670 -0.090 -0.143 -0.074 0.007 0.006 0.004 0.006 0.005 9 6.769 1.805 -0.015 1.731 1.795 1.699 -0.095 -0.092 -0.085 0.005 0.006 0.003 0.005 0.009 10 6.791 1.858 -0.036 1.681 1.882 1.671 -0.087 -0.139 -0.070 0.007 0.007 0.005 0.007 0.006 11 6.793 1.850 -0.034 1.642 1.915 1.696 -0.073 -0.145 -0.085 0.006 0.006 0.004 0.006 0.007 12 6.764 1.756 0.009 1.757 1.742 1.693 -0.072 -0.067 -0.074 0.006 0.005 0.003 0.002 0.004 25 6.789 1.884 -0.051 1.742 1.736 1.761 -0.109 -0.107 -0.100 0.008 0.007 0.007 0.006 0.006 26 6.810 1.860 -0.044 1.730 1.764 1.774 -0.093 -0.108 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.793 1.884 -0.052 1.746 1.741 1.757 -0.109 -0.108 -0.100 0.008 0.007 0.007 0.006 0.006 28 6.811 1.860 -0.044 1.730 1.765 1.775 -0.094 -0.108 -0.105 0.006 0.007 0.005 0.008 0.007 29 6.815 1.862 -0.045 1.771 1.751 1.749 -0.104 -0.106 -0.096 0.007 0.008 0.006 0.008 0.006 30 6.800 1.861 -0.043 1.733 1.748 1.774 -0.098 -0.103 -0.104 0.006 0.007 0.005 0.008 0.006 31 6.791 1.861 -0.041 1.727 1.770 1.738 -0.094 -0.109 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.774 1.882 -0.049 1.759 1.758 1.700 -0.101 -0.105 -0.100 0.007 0.005 0.006 0.005 0.007 33 6.790 1.861 -0.040 1.731 1.768 1.735 -0.095 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.766 1.880 -0.047 1.759 1.754 1.693 -0.101 -0.103 -0.098 0.007 0.005 0.005 0.005 0.007 35 6.785 1.863 -0.041 1.721 1.768 1.735 -0.093 -0.108 -0.092 0.006 0.007 0.006 0.007 0.006 36 6.818 1.890 -0.060 1.795 1.792 1.712 -0.120 -0.115 -0.113 0.008 0.006 0.008 0.005 0.009 49 6.833 1.856 -0.045 1.782 1.740 1.780 -0.108 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.765 1.760 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.043 1.773 1.745 1.768 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.822 1.855 -0.042 1.767 1.758 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.821 1.855 -0.043 1.773 1.744 1.769 -0.105 -0.101 -0.105 0.007 0.008 0.006 0.008 0.007 54 6.822 1.855 -0.042 1.767 1.758 1.764 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.801 1.856 -0.040 1.745 1.754 1.759 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.834 1.857 -0.046 1.779 1.752 1.775 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.040 1.744 1.752 1.759 -0.098 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 58 6.833 1.857 -0.045 1.778 1.752 1.774 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.753 1.760 1.763 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.812 1.857 -0.042 1.768 1.744 1.761 -0.103 -0.105 -0.102 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.774 1.760 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.234 0.429 0.223 1.977 1.978 1.975 1.990 1.963 0.010 0.006 0.007 0.002 0.005 0.247 0.220 0.202 14 11.190 0.357 0.239 1.972 1.981 1.976 1.975 1.971 0.006 0.004 0.008 0.008 0.006 0.199 0.238 0.252 15 11.233 0.434 0.221 1.976 1.979 1.974 1.990 1.963 0.010 0.006 0.007 0.002 0.006 0.246 0.218 0.201 16 11.191 0.357 0.242 1.972 1.981 1.976 1.974 1.970 0.006 0.004 0.008 0.008 0.006 0.198 0.238 0.252 17 11.154 0.358 0.225 1.977 1.977 1.975 1.983 1.968 0.008 0.007 0.008 0.005 0.007 0.228 0.229 0.201 18 11.201 0.358 0.269 1.971 1.981 1.974 1.973 1.963 0.006 0.004 0.009 0.009 0.005 0.182 0.239 0.258 19 11.196 0.367 0.221 1.974 1.982 1.974 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.232 0.230 0.233 20 11.150 0.166 0.353 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.007 0.239 0.228 0.240 21 11.196 0.367 0.222 1.973 1.982 1.974 1.981 1.972 0.006 0.004 0.007 0.005 0.007 0.232 0.231 0.234 22 11.149 0.164 0.354 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.006 0.239 0.227 0.240 23 11.193 0.380 0.214 1.973 1.982 1.974 1.983 1.971 0.007 0.005 0.007 0.004 0.007 0.230 0.227 0.230 24 11.123 0.442 0.199 1.977 1.985 1.973 1.979 1.969 0.010 0.003 0.003 0.006 0.011 0.207 0.136 0.224 37 11.221 0.358 0.246 1.981 1.980 1.970 1.977 1.977 0.003 0.004 0.006 0.006 0.005 0.229 0.240 0.239 38 11.193 0.379 0.213 1.976 1.978 1.976 1.981 1.976 0.006 0.005 0.007 0.004 0.006 0.235 0.226 0.226 39 11.218 0.378 0.225 1.978 1.980 1.974 1.977 1.978 0.004 0.005 0.007 0.005 0.005 0.231 0.232 0.238 40 11.202 0.383 0.211 1.977 1.979 1.975 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.228 0.228 41 11.217 0.378 0.225 1.977 1.980 1.974 1.978 1.979 0.004 0.005 0.007 0.005 0.005 0.231 0.233 0.237 42 11.204 0.385 0.211 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.237 0.228 0.227 43 11.230 0.428 0.195 1.975 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.217 0.227 0.246 44 11.206 0.344 0.252 1.979 1.976 1.971 1.981 1.975 0.005 0.005 0.006 0.005 0.004 0.242 0.239 0.220 45 11.210 0.399 0.204 1.977 1.979 1.977 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.227 0.225 0.239 46 11.231 0.424 0.194 1.979 1.980 1.976 1.981 1.976 0.006 0.006 0.008 0.006 0.006 0.232 0.239 0.220 47 11.231 0.427 0.195 1.975 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.217 0.227 0.246 48 11.210 0.351 0.247 1.979 1.976 1.971 1.982 1.975 0.006 0.005 0.007 0.005 0.005 0.242 0.239 0.221 61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.233 62 11.156 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.228 0.230 63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.170 0.328 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.232 0.231 65 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.169 0.330 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.231 0.231 67 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.232 0.225 68 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 0.228 0.229 0.231 69 11.179 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.225 70 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.230 0.232 71 11.178 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 26. Mean atomic displacement = 0.0280 * Maximum dynamic memory allocated = 440 MB siesta: ============================== Begin CG move = 73 ============================== outcoor: Atomic coordinates (fractional): 0.49079245 0.43512155 0.37903853 2 1 O 0.48458866 0.91575937 0.37956525 2 2 O 0.98371704 0.15823461 0.38207170 2 3 O 1.00230391 0.66042282 0.38374422 2 4 O 0.65568762 0.15943033 0.38272369 2 5 O 0.63285265 0.66075916 0.38376658 2 6 O 0.81777589 0.45069817 0.37761489 2 7 O 0.81796400 0.89593033 0.37942001 2 8 O 0.14266759 0.43475548 0.37918083 2 9 O 0.15248963 0.91680557 0.37985762 2 10 O 0.32046390 0.17726937 0.37992250 2 11 O 0.31774695 0.65143084 0.39283383 2 12 O 0.65866399 0.32058737 0.37445659 3 13 Zn 0.64441109 0.83706171 0.36619898 3 14 Zn 0.97633390 0.32027049 0.37506580 3 15 Zn 0.99119180 0.84215567 0.36605105 3 16 Zn 0.31749803 0.33819582 0.36758765 3 17 Zn 0.31869897 0.85465052 0.36588618 3 18 Zn 0.48376592 0.08650507 0.37040666 3 19 Zn 0.66403403 0.52196848 0.34849340 3 20 Zn 0.15860750 0.08703088 0.37013124 3 21 Zn -0.02705688 0.52217346 0.34854949 3 22 Zn 0.81838322 0.06917513 0.37174205 3 23 Zn 0.81838518 0.61674991 0.39479539 3 24 Zn 0.65003296 0.34814690 0.32809085 2 25 O 0.65325090 0.83882960 0.32318821 2 26 O 0.98301317 0.34771896 0.32813532 2 27 O 0.98308653 0.83891176 0.32324834 2 28 O 0.31844046 0.33835476 0.32481488 2 29 O 0.31689683 0.83194397 0.32389771 2 30 O 0.48496263 0.08887618 0.32417667 2 31 O 0.49537623 0.58857255 0.32635640 2 32 O 0.15169552 0.09009180 0.32426583 2 33 O 0.14096198 0.58635923 0.32623594 2 34 O 0.81696776 0.09343603 0.32499057 2 35 O 0.81732317 0.58178471 0.32266407 2 36 O 0.81725331 0.40562324 0.30747623 3 37 Zn 0.81789381 0.92947669 0.30995148 3 38 Zn 0.15549246 0.41615421 0.30933115 3 39 Zn 0.15159139 0.92262610 0.30978944 3 40 Zn 0.47777358 0.42223261 0.30934789 3 41 Zn 0.48366569 0.92283184 0.30986365 3 42 Zn 0.65017823 0.16997199 0.31083713 3 43 Zn 0.64744304 0.68149087 0.30662044 3 44 Zn 0.31860532 0.16983572 0.30944750 3 45 Zn 0.31726187 0.66888135 0.30935392 3 46 Zn 0.98459251 0.17045388 0.31116309 3 47 Zn 0.98447744 0.68022325 0.30706652 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 0.16196434 0.58652139 0.38541120 1 133 Al 0.47507155 0.58621429 0.38567104 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: 74 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.0838 D Electric field for dipole correction = -0.000000 0.000000 0.001682 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2896 -118090.3259 -118090.3259 0.0270 -3.9505 Dipole moment in unit cell = 0.0000 -0.0000 -1.1364 D Electric field for dipole correction = -0.000000 0.000000 0.000314 Ry/Bohr/e siesta: 2 -118090.6304 -118090.1857 -118090.1857 0.0405 -4.1780 Dipole moment in unit cell = 0.0000 -0.0000 -4.6794 D Electric field for dipole correction = -0.000000 0.000000 0.001293 Ry/Bohr/e siesta: 3 -118090.2738 -118090.3143 -118090.3149 0.0176 -4.0930 Dipole moment in unit cell = 0.0000 -0.0000 -4.7202 D Electric field for dipole correction = -0.000000 0.000000 0.001305 Ry/Bohr/e siesta: 4 -118090.2727 -118090.3138 -118090.3138 0.0173 -4.0880 Dipole moment in unit cell = 0.0000 -0.0000 -5.0659 D Electric field for dipole correction = -0.000000 0.000000 0.001400 Ry/Bohr/e siesta: 5 -118090.2683 -118090.2622 -118090.2622 0.0061 -4.0253 Dipole moment in unit cell = 0.0000 -0.0000 -5.0126 D Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e siesta: 6 -118090.2667 -118090.2609 -118090.2609 0.0039 -4.0373 Dipole moment in unit cell = 0.0000 -0.0000 -5.1253 D Electric field for dipole correction = -0.000000 0.000000 0.001417 Ry/Bohr/e siesta: 7 -118090.2640 -118090.2573 -118090.2573 0.0017 -4.0390 Dipole moment in unit cell = 0.0000 -0.0000 -5.1065 D Electric field for dipole correction = -0.000000 0.000000 0.001411 Ry/Bohr/e siesta: 8 -118090.2639 -118090.2584 -118090.2584 0.0010 -4.0416 Dipole moment in unit cell = 0.0000 -0.0000 -5.1049 D Electric field for dipole correction = -0.000000 0.000000 0.001411 Ry/Bohr/e siesta: 9 -118090.2636 -118090.2588 -118090.2588 0.0010 -4.0402 Dipole moment in unit cell = 0.0000 -0.0000 -5.1006 D Electric field for dipole correction = -0.000000 0.000000 0.001410 Ry/Bohr/e siesta: 10 -118090.2636 -118090.2611 -118090.2611 0.0003 -4.0385 Dipole moment in unit cell = 0.0000 -0.0000 -5.0991 D Electric field for dipole correction = -0.000000 0.000000 0.001409 Ry/Bohr/e siesta: E_KS(eV) = -118090.2612 siesta: Atomic forces (eV/Ang): 1 0.253348 0.022275 0.071671 2 0.167177 -0.013111 0.021584 3 -0.086289 0.049682 -0.017563 4 0.231419 0.008866 -0.073541 5 0.082101 0.090803 -0.057952 6 0.080346 -0.070929 0.015940 7 -0.017306 -0.114034 -0.050816 8 -0.200899 -0.057314 0.024912 9 -0.100831 0.088164 0.076756 10 -0.046783 -0.082102 -0.045617 11 0.030589 0.202022 -0.007943 12 0.220934 0.225474 -0.188530 13 -0.037193 -0.128939 -0.148083 14 0.080283 0.371868 -0.106256 15 -0.009321 -0.095007 0.001039 16 0.153165 -0.049937 -0.057513 17 -0.003035 -0.067312 0.010410 18 -0.243999 0.011065 0.068461 19 0.013501 0.102831 -0.133010 20 -0.286309 0.058737 0.097389 21 -0.057408 0.043878 -0.105589 22 0.169379 -0.019403 0.114381 23 0.003887 -0.034255 0.080941 24 -0.119599 -0.249892 -0.102125 25 -0.057442 0.083546 -0.157221 26 -0.106196 -0.105553 0.106861 27 0.132265 0.054474 -0.123529 28 0.009904 -0.115103 0.047135 29 -0.023343 0.016133 -0.063093 30 0.100569 -0.027114 -0.157785 31 -0.109588 -0.033558 0.039855 32 -0.100358 0.064501 -0.057505 33 0.033543 -0.145056 -0.056480 34 0.021111 0.064799 -0.114911 35 0.078910 -0.021296 0.122213 36 -0.006325 0.041419 -0.084715 37 -0.005817 -0.363744 0.024864 38 -0.002518 0.022618 -0.114966 39 -0.193669 0.064938 0.032192 40 0.023547 0.089617 -0.038578 41 0.063140 -0.293398 0.010782 42 -0.016983 -0.074277 -0.036951 43 -0.022293 0.381893 -0.047598 44 0.122961 -0.001517 0.162228 45 -0.067944 0.094144 0.025717 46 -0.029699 -0.033979 0.259792 47 0.108571 0.232546 -0.046729 48 0.177537 0.211137 0.017869 49 -0.008174 0.035775 0.035404 50 -0.004460 -0.057119 0.439572 51 -0.044635 0.124352 0.629656 52 0.014692 -0.087893 0.403707 53 0.041538 0.169987 0.637716 54 -0.008131 -0.108654 0.424267 55 0.031137 0.305475 0.955825 56 0.035028 -0.115508 0.134618 57 -0.043068 0.301468 0.929063 58 -0.056088 -0.120542 0.176484 59 0.008616 0.190578 0.603608 60 0.015076 -0.216706 1.034064 61 -0.003200 0.065321 0.080842 62 0.011927 0.059224 -0.158242 63 -0.000470 0.067226 0.091953 64 -0.074149 -0.005046 -0.225974 65 0.013047 0.064734 0.111668 66 0.063472 -0.001112 -0.163042 67 -0.004001 -0.295843 -0.237419 68 -0.005361 0.204368 -0.102099 69 0.123472 -0.346158 -0.313093 70 0.000862 0.294024 -0.171554 71 -0.118534 -0.338358 -0.308984 72 0.010617 0.327758 -0.195392 73 -0.000521 0.009241 -0.054479 74 -0.004985 -0.010043 0.171524 75 0.007671 0.005397 -0.046306 76 0.022667 0.007763 0.117873 77 -0.002548 0.005553 -0.053278 78 -0.013729 0.003230 0.106901 79 0.002414 0.069595 0.082116 80 0.001582 -0.060657 0.055339 81 -0.012589 0.081164 0.097688 82 -0.004234 -0.064884 0.060108 83 0.011807 0.080132 0.108450 84 0.004515 -0.069601 0.073329 85 0.001663 -0.023062 0.094214 86 0.019352 0.095308 0.006062 87 -0.003313 -0.010335 0.101383 88 -0.004675 0.086774 0.027417 89 -0.000468 -0.025823 0.098747 90 -0.017569 0.093067 0.006122 91 0.008600 -0.044753 -0.160050 92 0.001553 0.016029 -0.116028 93 0.002117 -0.060317 -0.186325 94 0.003113 0.017210 -0.116839 95 -0.011607 -0.047605 -0.169562 96 -0.005214 0.020978 -0.114201 97 0.000572 0.035505 0.153206 98 0.001320 0.008228 0.183598 99 -0.000940 0.038213 0.155731 100 -0.003740 0.007940 0.189129 101 0.000954 0.037260 0.156211 102 0.004013 0.007685 0.190205 103 0.001775 -0.008210 0.046043 104 0.001702 -0.030432 0.016918 105 0.000924 -0.009849 0.038930 106 0.000378 -0.029806 0.014334 107 -0.002314 -0.008872 0.039532 108 -0.000875 -0.029025 0.017176 109 -0.001147 -0.169132 -0.162895 110 -0.002376 -0.166132 -0.185552 111 0.000782 -0.168344 -0.162966 112 0.002090 -0.165647 -0.184906 113 -0.000708 -0.167590 -0.163734 114 -0.000649 -0.164723 -0.189281 115 0.001767 0.051228 -0.208884 116 -0.000218 0.085914 -0.204873 117 -0.002322 0.050989 -0.208064 118 -0.001368 0.084165 -0.206242 119 0.000251 0.049427 -0.208049 120 -0.000285 0.083806 -0.203092 121 0.000232 0.072105 -0.343968 122 0.000539 0.060854 -0.336529 123 -0.000049 0.073664 -0.337934 124 0.000222 0.061328 -0.333018 125 -0.000289 0.071523 -0.351951 126 -0.000474 0.059509 -0.347931 127 -0.000035 -0.029084 -0.205415 128 0.000173 -0.031179 -0.207149 129 0.000030 -0.029755 -0.210287 130 -0.000043 -0.031599 -0.209394 131 0.000021 -0.027970 -0.197120 132 -0.000197 -0.029579 -0.195545 133 -0.244265 -0.146849 -0.395927 134 -0.257206 -0.050202 -0.351728 ---------------------------------------- Tot -0.089900 0.637671 -0.870176 ---------------------------------------- Max 1.034064 Res 0.162772 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.395927 constrained Stress-tensor-Voigt (kbar): -17.57 -14.99 -6.22 -0.18 -0.07 0.05 (Free)E + p*V (eV/cell) -118047.4930 Target enthalpy (eV/cell) -118090.2612 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 1.992 0.478 0.035 0.190 0.256 0.138 0.107 0.061 0.144 0.160 0.106 0.067 0.117 0.132 134 1.984 0.476 0.035 0.189 0.255 0.138 0.107 0.061 0.144 0.159 0.107 0.066 0.116 0.132 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.764 1.801 -0.013 1.726 1.797 1.694 -0.093 -0.092 -0.083 0.004 0.005 0.003 0.005 0.009 2 6.792 1.856 -0.035 1.677 1.886 1.675 -0.086 -0.140 -0.072 0.007 0.007 0.005 0.006 0.006 3 6.780 1.846 -0.030 1.600 1.919 1.711 -0.061 -0.145 -0.087 0.006 0.006 0.003 0.006 0.007 4 6.761 1.810 -0.019 1.775 1.750 1.675 -0.094 -0.087 -0.078 0.008 0.006 0.004 0.003 0.005 5 6.783 1.848 -0.031 1.603 1.914 1.715 -0.062 -0.145 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.771 1.811 -0.020 1.774 1.755 1.690 -0.094 -0.088 -0.083 0.009 0.006 0.004 0.004 0.005 7 6.780 1.890 -0.054 1.714 1.801 1.723 -0.106 -0.113 -0.107 0.007 0.006 0.005 0.006 0.009 8 6.796 1.862 -0.039 1.675 1.902 1.674 -0.089 -0.144 -0.074 0.007 0.006 0.004 0.006 0.005 9 6.763 1.801 -0.013 1.722 1.800 1.695 -0.092 -0.093 -0.084 0.004 0.005 0.003 0.005 0.009 10 6.788 1.858 -0.035 1.679 1.880 1.672 -0.086 -0.140 -0.071 0.007 0.007 0.005 0.007 0.006 11 6.793 1.849 -0.034 1.642 1.914 1.696 -0.073 -0.145 -0.084 0.006 0.006 0.004 0.006 0.007 12 6.773 1.761 0.006 1.759 1.745 1.699 -0.075 -0.067 -0.076 0.006 0.005 0.003 0.002 0.004 25 6.785 1.884 -0.051 1.740 1.732 1.760 -0.108 -0.106 -0.100 0.008 0.007 0.007 0.006 0.006 26 6.809 1.860 -0.044 1.732 1.762 1.771 -0.094 -0.108 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.789 1.884 -0.051 1.743 1.737 1.756 -0.109 -0.107 -0.099 0.008 0.007 0.007 0.006 0.006 28 6.810 1.860 -0.044 1.732 1.764 1.773 -0.095 -0.108 -0.105 0.006 0.007 0.005 0.008 0.007 29 6.813 1.861 -0.044 1.767 1.752 1.748 -0.103 -0.106 -0.096 0.007 0.008 0.006 0.007 0.006 30 6.803 1.860 -0.043 1.733 1.751 1.776 -0.098 -0.104 -0.105 0.006 0.007 0.005 0.008 0.006 31 6.792 1.861 -0.041 1.728 1.772 1.736 -0.094 -0.109 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.767 1.883 -0.049 1.760 1.743 1.699 -0.100 -0.101 -0.099 0.007 0.005 0.006 0.005 0.007 33 6.789 1.861 -0.040 1.730 1.770 1.733 -0.095 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.760 1.882 -0.047 1.762 1.741 1.691 -0.101 -0.099 -0.097 0.007 0.005 0.006 0.005 0.007 35 6.790 1.863 -0.041 1.725 1.774 1.731 -0.093 -0.109 -0.091 0.006 0.007 0.006 0.007 0.006 36 6.822 1.890 -0.061 1.798 1.794 1.715 -0.121 -0.115 -0.113 0.008 0.006 0.008 0.005 0.009 49 6.834 1.857 -0.046 1.783 1.740 1.780 -0.108 -0.098 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.764 1.760 1.761 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.820 1.856 -0.043 1.772 1.743 1.769 -0.105 -0.101 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.821 1.855 -0.042 1.767 1.758 1.763 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.820 1.856 -0.043 1.772 1.743 1.769 -0.105 -0.101 -0.105 0.007 0.008 0.006 0.008 0.007 54 6.821 1.855 -0.042 1.766 1.758 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.802 1.856 -0.040 1.745 1.754 1.759 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.834 1.857 -0.046 1.780 1.750 1.775 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.040 1.744 1.753 1.759 -0.098 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 58 6.832 1.857 -0.045 1.778 1.751 1.773 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.752 1.761 1.762 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.810 1.857 -0.042 1.769 1.741 1.761 -0.103 -0.105 -0.101 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.759 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.762 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.231 0.425 0.223 1.977 1.978 1.975 1.990 1.963 0.010 0.006 0.007 0.002 0.005 0.247 0.221 0.202 14 11.187 0.352 0.239 1.971 1.980 1.975 1.976 1.972 0.006 0.004 0.008 0.007 0.006 0.201 0.238 0.252 15 11.229 0.429 0.222 1.976 1.979 1.974 1.990 1.963 0.010 0.006 0.007 0.002 0.006 0.246 0.219 0.201 16 11.189 0.354 0.242 1.972 1.981 1.975 1.975 1.970 0.006 0.004 0.008 0.008 0.006 0.199 0.238 0.253 17 11.156 0.360 0.224 1.977 1.977 1.975 1.983 1.968 0.008 0.007 0.008 0.005 0.007 0.229 0.228 0.201 18 11.200 0.357 0.267 1.971 1.981 1.974 1.973 1.964 0.006 0.004 0.009 0.009 0.005 0.183 0.238 0.259 19 11.193 0.365 0.223 1.973 1.982 1.974 1.981 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.230 0.233 20 11.150 0.156 0.361 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.006 0.241 0.229 0.240 21 11.195 0.364 0.223 1.973 1.982 1.974 1.981 1.971 0.007 0.004 0.007 0.005 0.007 0.233 0.231 0.234 22 11.150 0.154 0.361 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.006 0.241 0.229 0.240 23 11.191 0.379 0.214 1.973 1.982 1.973 1.984 1.971 0.007 0.005 0.007 0.004 0.008 0.230 0.225 0.229 24 11.123 0.445 0.197 1.977 1.985 1.973 1.979 1.970 0.010 0.003 0.003 0.006 0.011 0.205 0.135 0.224 37 11.224 0.360 0.247 1.981 1.980 1.970 1.977 1.977 0.003 0.004 0.006 0.006 0.005 0.228 0.241 0.240 38 11.194 0.376 0.215 1.976 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.004 0.005 0.235 0.226 0.227 39 11.224 0.390 0.219 1.978 1.980 1.974 1.978 1.978 0.004 0.005 0.007 0.005 0.005 0.229 0.233 0.239 40 11.203 0.385 0.210 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.228 0.227 41 11.222 0.387 0.221 1.977 1.979 1.975 1.978 1.979 0.004 0.005 0.007 0.005 0.005 0.230 0.232 0.238 42 11.204 0.385 0.211 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.237 0.228 0.227 43 11.227 0.424 0.198 1.975 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.215 0.227 0.245 44 11.209 0.348 0.250 1.979 1.976 1.971 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.242 0.239 0.220 45 11.208 0.398 0.204 1.977 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.227 0.224 0.238 46 11.231 0.423 0.196 1.979 1.979 1.976 1.980 1.975 0.006 0.006 0.008 0.006 0.006 0.232 0.238 0.219 47 11.230 0.427 0.197 1.975 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.216 0.226 0.246 48 11.213 0.354 0.245 1.979 1.977 1.971 1.981 1.976 0.006 0.005 0.007 0.005 0.005 0.242 0.240 0.221 61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.233 62 11.155 0.317 0.243 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.226 0.227 0.230 63 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 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 0.230 0.233 0.231 65 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.171 0.331 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.232 0.231 67 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.231 0.225 68 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 0.228 0.229 0.232 69 11.178 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 70 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.230 0.232 71 11.177 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.175 0.339 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 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 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 0.227 109 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 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 442 MB siesta: ============================== Begin CG move = 74 ============================== outcoor: Atomic coordinates (fractional): 0.49088803 0.43510509 0.37903133 2 1 O 0.48454549 0.91577162 0.37957470 2 2 O 0.98370877 0.15823099 0.38209508 2 3 O 1.00240481 0.66036885 0.38377053 2 4 O 0.65574613 0.15938713 0.38274784 2 5 O 0.63279806 0.66071396 0.38379092 2 6 O 0.81777004 0.45073219 0.37762044 2 7 O 0.81796319 0.89586259 0.37941880 2 8 O 0.14265789 0.43480320 0.37916459 2 9 O 0.15249642 0.91678276 0.37986004 2 10 O 0.32049251 0.17731491 0.37992460 2 11 O 0.31782745 0.65122772 0.39295791 2 12 O 0.65878805 0.32056819 0.37449292 3 13 Zn 0.64438184 0.83722099 0.36618795 3 14 Zn 0.97620196 0.32028716 0.37508741 3 15 Zn 0.99132368 0.84220581 0.36604203 3 16 Zn 0.31751743 0.33818330 0.36757905 3 17 Zn 0.31865565 0.85473330 0.36589447 3 18 Zn 0.48378848 0.08654738 0.37039625 3 19 Zn 0.66372388 0.52200562 0.34849886 3 20 Zn 0.15861697 0.08704918 0.37013064 3 21 Zn -0.02680000 0.52219684 0.34855699 3 22 Zn 0.81845152 0.06918219 0.37174431 3 23 Zn 0.81833117 0.61672889 0.39477510 3 24 Zn 0.65002090 0.34820861 0.32808348 2 25 O 0.65327640 0.83879275 0.32316561 2 26 O 0.98308373 0.34780964 0.32811841 2 27 O 0.98309083 0.83890766 0.32322619 2 28 O 0.31840894 0.33825011 0.32482764 2 29 O 0.31688262 0.83205069 0.32389681 2 30 O 0.48505001 0.08888782 0.32417209 2 31 O 0.49533170 0.58847836 0.32628712 2 32 O 0.15161392 0.09014799 0.32426627 2 33 O 0.14101859 0.58629836 0.32617801 2 34 O 0.81700224 0.09350395 0.32500917 2 35 O 0.81735850 0.58175641 0.32270240 2 36 O 0.81727019 0.40574506 0.30748652 3 37 Zn 0.81787826 0.92956020 0.30994291 3 38 Zn 0.15560779 0.41607983 0.30932622 3 39 Zn 0.15159541 0.92269001 0.30977991 3 40 Zn 0.47774628 0.42205571 0.30933948 3 41 Zn 0.48366978 0.92287627 0.30985297 3 42 Zn 0.65020085 0.17022882 0.31084109 3 43 Zn 0.64749184 0.68153614 0.30661864 3 44 Zn 0.31857252 0.16973128 0.30944198 3 45 Zn 0.31728961 0.66885736 0.30934998 3 46 Zn 0.98460783 0.17070214 0.31115968 3 47 Zn 0.98452143 0.68032969 0.30705435 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 0.16185318 0.58641199 0.38550083 1 133 Al 0.47509051 0.58616188 0.38575577 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: 75 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.9841 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 -118090.2652 -118090.2527 -118090.2527 0.0230 -4.0496 Dipole moment in unit cell = 0.0000 -0.0000 -5.4908 D Electric field for dipole correction = -0.000000 0.000000 0.001518 Ry/Bohr/e siesta: 2 -118090.2645 -118090.2603 -118090.2603 0.0049 -3.9989 Dipole moment in unit cell = 0.0000 -0.0000 -5.1938 D Electric field for dipole correction = -0.000000 0.000000 0.001436 Ry/Bohr/e siesta: 3 -118090.2637 -118090.2564 -118090.2564 0.0131 -4.0284 Dipole moment in unit cell = 0.0000 -0.0000 -5.1354 D Electric field for dipole correction = -0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 4 -118090.2640 -118090.2623 -118090.2623 0.0028 -4.0368 Dipole moment in unit cell = 0.0000 -0.0000 -5.0957 D Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e siesta: 5 -118090.2642 -118090.2635 -118090.2635 0.0008 -4.0414 Dipole moment in unit cell = 0.0000 -0.0000 -5.0848 D Electric field for dipole correction = -0.000000 0.000000 0.001405 Ry/Bohr/e siesta: 6 -118090.2643 -118090.2641 -118090.2641 0.0002 -4.0402 Dipole moment in unit cell = 0.0000 -0.0000 -5.0858 D Electric field for dipole correction = -0.000000 0.000000 0.001406 Ry/Bohr/e siesta: E_KS(eV) = -118090.2641 siesta: Atomic forces (eV/Ang): 1 0.254530 0.030787 0.068701 2 0.169542 -0.009533 0.022794 3 -0.078483 0.056910 -0.019516 4 0.210127 0.017896 -0.071487 5 0.077961 0.095899 -0.063151 6 0.078004 -0.060805 0.010924 7 -0.015460 -0.125132 -0.050971 8 -0.187120 -0.055768 0.020747 9 -0.104431 0.071002 0.071940 10 -0.046479 -0.069486 -0.036408 11 0.028392 0.192040 -0.005915 12 0.175817 0.218154 -0.198668 13 -0.037791 -0.127226 -0.149689 14 0.076496 0.346235 -0.112419 15 -0.009208 -0.101592 0.005462 16 0.133420 -0.050203 -0.062784 17 -0.009402 -0.056239 0.015566 18 -0.230066 0.005008 0.055044 19 0.014418 0.100851 -0.134776 20 -0.274191 0.054876 0.094037 21 -0.059813 0.045677 -0.105570 22 0.153788 -0.014903 0.103766 23 -0.005749 -0.041120 0.078229 24 -0.105939 -0.243683 -0.093849 25 -0.053963 0.077368 -0.151220 26 -0.108111 -0.090737 0.117320 27 0.126414 0.046702 -0.115293 28 0.008826 -0.101782 0.058289 29 -0.015580 0.014037 -0.064769 30 0.102120 -0.038585 -0.156368 31 -0.110688 -0.028595 0.040763 32 -0.097418 0.069289 -0.053455 33 0.034975 -0.147535 -0.053663 34 0.014367 0.069561 -0.111962 35 0.075204 -0.017156 0.116812 36 -0.008135 0.045561 -0.079118 37 -0.010720 -0.349769 0.022014 38 -0.004655 0.015416 -0.110911 39 -0.192301 0.066611 0.025721 40 0.020768 0.085677 -0.037880 41 0.060709 -0.265668 0.014336 42 -0.016746 -0.079369 -0.035515 43 -0.013927 0.348376 -0.041254 44 0.125151 -0.026466 0.159558 45 -0.061091 0.101131 0.029881 46 -0.031187 -0.024874 0.266064 47 0.101946 0.195343 -0.043842 48 0.172479 0.177903 0.026533 49 -0.008533 0.035031 0.037868 50 -0.004271 -0.056355 0.438020 51 -0.043397 0.121722 0.625383 52 0.014975 -0.086632 0.401349 53 0.040579 0.166479 0.633207 54 -0.008587 -0.107560 0.421549 55 0.031026 0.306689 0.957142 56 0.036705 -0.115109 0.130795 57 -0.042752 0.302291 0.929500 58 -0.057335 -0.120059 0.169761 59 0.008601 0.189881 0.604708 60 0.014905 -0.214630 1.029778 61 -0.003427 0.065482 0.080747 62 0.011448 0.059337 -0.157899 63 0.000745 0.067045 0.091087 64 -0.074289 -0.004199 -0.223873 65 0.012038 0.064577 0.110242 66 0.064312 -0.001101 -0.161426 67 -0.004354 -0.294208 -0.238769 68 -0.005157 0.202188 -0.102335 69 0.123214 -0.344609 -0.312998 70 0.000574 0.293596 -0.172396 71 -0.117758 -0.337207 -0.309518 72 0.010614 0.326420 -0.195540 73 -0.000415 0.009289 -0.054079 74 -0.004841 -0.009916 0.171420 75 0.007517 0.005510 -0.045734 76 0.022735 0.007574 0.117793 77 -0.002494 0.005651 -0.052581 78 -0.013894 0.003194 0.106886 79 0.002421 0.069211 0.082449 80 0.001490 -0.060349 0.055452 81 -0.012554 0.081056 0.097781 82 -0.004213 -0.064749 0.060524 83 0.011770 0.080074 0.108511 84 0.004552 -0.069419 0.073515 85 0.001586 -0.022801 0.093850 86 0.019277 0.094963 0.005896 87 -0.003282 -0.010059 0.100857 88 -0.004670 0.086599 0.027490 89 -0.000423 -0.025553 0.098474 90 -0.017504 0.092781 0.006107 91 0.008567 -0.044643 -0.160069 92 0.001658 0.015856 -0.116279 93 0.002097 -0.060160 -0.186313 94 0.003053 0.017125 -0.117032 95 -0.011558 -0.047507 -0.169603 96 -0.005254 0.020797 -0.114407 97 0.000551 0.035415 0.153342 98 0.001314 0.008267 0.183611 99 -0.000938 0.038129 0.155848 100 -0.003726 0.008011 0.189135 101 0.000974 0.037172 0.156325 102 0.003994 0.007735 0.190199 103 0.001793 -0.008225 0.046023 104 0.001726 -0.030399 0.017029 105 0.000914 -0.009844 0.038932 106 0.000380 -0.029719 0.014424 107 -0.002306 -0.008871 0.039528 108 -0.000879 -0.028984 0.017288 109 -0.001138 -0.169121 -0.162979 110 -0.002375 -0.166133 -0.185557 111 0.000776 -0.168328 -0.163052 112 0.002094 -0.165648 -0.184913 113 -0.000712 -0.167572 -0.163812 114 -0.000654 -0.164736 -0.189254 115 0.001760 0.051305 -0.208897 116 -0.000220 0.085814 -0.204929 117 -0.002317 0.051062 -0.208069 118 -0.001374 0.084064 -0.206287 119 0.000253 0.049499 -0.208059 120 -0.000278 0.083705 -0.203127 121 0.000223 0.072047 -0.344135 122 0.000535 0.060870 -0.336718 123 -0.000037 0.073596 -0.338101 124 0.000229 0.061352 -0.333204 125 -0.000282 0.071465 -0.352119 126 -0.000482 0.059522 -0.348127 127 -0.000035 -0.029052 -0.205184 128 0.000175 -0.031139 -0.206920 129 0.000030 -0.029721 -0.210055 130 -0.000042 -0.031559 -0.209165 131 0.000021 -0.027938 -0.196888 132 -0.000199 -0.029539 -0.195316 133 -0.190027 -0.122700 -0.376650 134 -0.248020 -0.065935 -0.344939 ---------------------------------------- Tot -0.106004 0.569545 -0.843433 ---------------------------------------- Max 1.029778 Res 0.160695 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.376650 constrained Stress-tensor-Voigt (kbar): -17.56 -14.98 -6.23 -0.17 -0.08 0.04 (Free)E + p*V (eV/cell) -118047.4989 Target enthalpy (eV/cell) -118090.2641 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 1.991 0.478 0.035 0.190 0.255 0.138 0.107 0.061 0.144 0.160 0.106 0.067 0.117 0.132 134 1.984 0.475 0.035 0.189 0.255 0.138 0.107 0.061 0.144 0.159 0.107 0.066 0.116 0.132 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.764 1.801 -0.013 1.726 1.797 1.694 -0.093 -0.092 -0.083 0.004 0.005 0.003 0.005 0.009 2 6.792 1.856 -0.035 1.677 1.886 1.675 -0.086 -0.140 -0.072 0.007 0.007 0.005 0.007 0.006 3 6.780 1.846 -0.030 1.600 1.919 1.711 -0.061 -0.145 -0.087 0.006 0.006 0.003 0.006 0.007 4 6.761 1.810 -0.019 1.775 1.750 1.676 -0.094 -0.087 -0.078 0.008 0.006 0.004 0.003 0.005 5 6.783 1.848 -0.031 1.603 1.914 1.715 -0.062 -0.145 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.771 1.811 -0.020 1.774 1.754 1.690 -0.094 -0.088 -0.083 0.009 0.006 0.004 0.004 0.005 7 6.780 1.890 -0.054 1.713 1.802 1.723 -0.106 -0.113 -0.107 0.007 0.006 0.005 0.006 0.009 8 6.796 1.862 -0.039 1.675 1.902 1.674 -0.089 -0.144 -0.074 0.007 0.006 0.004 0.006 0.005 9 6.763 1.801 -0.013 1.723 1.800 1.696 -0.092 -0.093 -0.084 0.004 0.005 0.003 0.005 0.009 10 6.788 1.858 -0.035 1.679 1.880 1.672 -0.086 -0.139 -0.071 0.007 0.007 0.005 0.007 0.006 11 6.793 1.849 -0.034 1.642 1.914 1.696 -0.073 -0.145 -0.085 0.006 0.006 0.004 0.006 0.007 12 6.772 1.760 0.006 1.759 1.745 1.698 -0.075 -0.067 -0.075 0.006 0.005 0.003 0.002 0.004 25 6.785 1.884 -0.051 1.740 1.732 1.760 -0.108 -0.106 -0.100 0.008 0.007 0.007 0.006 0.006 26 6.809 1.860 -0.044 1.732 1.762 1.772 -0.094 -0.108 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.789 1.884 -0.051 1.743 1.737 1.756 -0.109 -0.107 -0.099 0.008 0.007 0.007 0.006 0.006 28 6.810 1.860 -0.044 1.731 1.764 1.773 -0.095 -0.108 -0.105 0.006 0.007 0.005 0.008 0.007 29 6.813 1.861 -0.044 1.767 1.752 1.748 -0.104 -0.106 -0.096 0.007 0.008 0.006 0.007 0.006 30 6.803 1.860 -0.043 1.733 1.750 1.776 -0.098 -0.104 -0.105 0.006 0.007 0.005 0.008 0.006 31 6.792 1.861 -0.041 1.728 1.772 1.737 -0.094 -0.109 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.768 1.883 -0.049 1.760 1.745 1.700 -0.100 -0.101 -0.099 0.007 0.005 0.006 0.005 0.007 33 6.789 1.861 -0.040 1.730 1.770 1.734 -0.095 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.761 1.882 -0.047 1.762 1.742 1.691 -0.101 -0.100 -0.097 0.007 0.005 0.006 0.005 0.007 35 6.790 1.863 -0.041 1.725 1.773 1.732 -0.093 -0.109 -0.091 0.006 0.007 0.006 0.007 0.006 36 6.822 1.890 -0.061 1.798 1.794 1.715 -0.121 -0.115 -0.113 0.008 0.006 0.008 0.005 0.009 49 6.834 1.857 -0.046 1.783 1.740 1.780 -0.108 -0.098 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.764 1.760 1.761 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.820 1.856 -0.043 1.772 1.743 1.769 -0.105 -0.101 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.821 1.855 -0.042 1.767 1.758 1.763 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.820 1.856 -0.043 1.772 1.743 1.769 -0.105 -0.101 -0.105 0.007 0.008 0.006 0.008 0.007 54 6.821 1.855 -0.042 1.766 1.758 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.802 1.856 -0.040 1.745 1.754 1.759 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.834 1.858 -0.046 1.780 1.751 1.775 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.040 1.744 1.753 1.759 -0.098 -0.107 -0.099 0.006 0.007 0.006 0.007 0.007 58 6.832 1.857 -0.045 1.778 1.751 1.773 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.752 1.761 1.762 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.810 1.857 -0.042 1.768 1.741 1.761 -0.103 -0.105 -0.101 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.759 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.762 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.231 0.426 0.223 1.977 1.978 1.975 1.990 1.963 0.010 0.006 0.007 0.002 0.005 0.247 0.221 0.202 14 11.188 0.352 0.239 1.971 1.980 1.975 1.976 1.972 0.006 0.004 0.008 0.007 0.006 0.201 0.238 0.252 15 11.230 0.430 0.222 1.977 1.979 1.974 1.990 1.963 0.010 0.006 0.007 0.002 0.006 0.246 0.219 0.201 16 11.189 0.354 0.242 1.972 1.981 1.975 1.975 1.970 0.006 0.004 0.008 0.008 0.006 0.199 0.238 0.252 17 11.156 0.360 0.224 1.977 1.977 1.975 1.983 1.968 0.008 0.007 0.008 0.005 0.007 0.229 0.228 0.201 18 11.200 0.357 0.267 1.971 1.981 1.974 1.973 1.964 0.006 0.004 0.009 0.009 0.005 0.183 0.238 0.259 19 11.193 0.365 0.223 1.973 1.982 1.974 1.981 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.230 0.233 20 11.150 0.156 0.360 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.006 0.241 0.229 0.240 21 11.195 0.365 0.223 1.973 1.982 1.974 1.981 1.971 0.007 0.004 0.007 0.005 0.007 0.233 0.231 0.234 22 11.149 0.155 0.361 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.006 0.241 0.229 0.240 23 11.191 0.379 0.214 1.973 1.982 1.973 1.984 1.971 0.007 0.005 0.007 0.004 0.008 0.230 0.225 0.229 24 11.123 0.445 0.198 1.977 1.985 1.973 1.979 1.970 0.010 0.003 0.003 0.006 0.011 0.206 0.135 0.224 37 11.224 0.360 0.246 1.981 1.980 1.970 1.977 1.977 0.003 0.004 0.006 0.006 0.005 0.228 0.241 0.240 38 11.194 0.377 0.214 1.976 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.004 0.005 0.235 0.226 0.227 39 11.224 0.389 0.220 1.978 1.980 1.974 1.978 1.978 0.004 0.005 0.007 0.005 0.005 0.230 0.233 0.239 40 11.203 0.385 0.210 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.228 0.227 41 11.222 0.386 0.221 1.977 1.979 1.974 1.978 1.979 0.004 0.005 0.007 0.005 0.005 0.230 0.232 0.238 42 11.204 0.385 0.211 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.237 0.228 0.227 43 11.227 0.425 0.198 1.975 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.215 0.227 0.245 44 11.208 0.348 0.250 1.979 1.976 1.971 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.242 0.239 0.220 45 11.208 0.398 0.204 1.977 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.227 0.224 0.238 46 11.231 0.423 0.196 1.979 1.980 1.976 1.980 1.975 0.006 0.006 0.008 0.006 0.006 0.232 0.238 0.219 47 11.230 0.427 0.197 1.975 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.216 0.226 0.246 48 11.213 0.354 0.245 1.979 1.977 1.971 1.981 1.976 0.006 0.005 0.007 0.005 0.005 0.242 0.240 0.221 61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.233 62 11.155 0.317 0.243 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.226 0.228 0.230 63 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 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 0.230 0.233 0.231 65 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.171 0.330 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.231 0.231 67 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.231 0.225 68 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 0.228 0.229 0.231 69 11.178 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 70 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.230 0.232 71 11.177 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.175 0.339 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 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 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 0.227 109 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 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 27. Mean atomic displacement = 0.0257 * Maximum dynamic memory allocated = 443 MB siesta: ============================== Begin CG move = 75 ============================== outcoor: Atomic coordinates (fractional): 0.49155077 0.43542297 0.37918388 2 1 O 0.48598961 0.91560614 0.37951426 2 2 O 0.98330544 0.15856697 0.38185161 2 3 O 1.00274562 0.66097032 0.38343514 2 4 O 0.65567476 0.16030148 0.38244312 2 5 O 0.63378839 0.66081542 0.38357602 2 6 O 0.81773024 0.44974884 0.37750525 2 7 O 0.81682414 0.89620235 0.37945576 2 8 O 0.14210894 0.43473214 0.37940596 2 9 O 0.15214789 0.91662806 0.37979226 2 10 O 0.32039799 0.17790666 0.37989754 2 11 O 0.31814943 0.65429160 0.39154773 2 12 O 0.65739224 0.32007301 0.37396673 3 13 Zn 0.64512511 0.83756371 0.36615237 3 14 Zn 0.97738372 0.31959162 0.37489133 3 15 Zn 0.99090359 0.84146890 0.36604894 3 16 Zn 0.31727780 0.33800232 0.36767902 3 17 Zn 0.31765242 0.85398305 0.36588478 3 18 Zn 0.48366508 0.08668556 0.37032724 3 19 Zn 0.66495420 0.52194832 0.34856404 3 20 Zn 0.15816161 0.08711991 0.37000569 3 21 Zn -0.02826826 0.52189835 0.34861498 3 22 Zn 0.81777530 0.06889772 0.37181987 3 23 Zn 0.81818876 0.61563289 0.39484935 3 24 Zn 0.64980345 0.34804005 0.32796550 2 25 O 0.65237464 0.83865704 0.32352292 2 26 O 0.98319629 0.34720651 0.32813443 2 27 O 0.98310456 0.83840596 0.32350610 2 28 O 0.31860925 0.33930662 0.32462770 2 29 O 0.31764175 0.83084441 0.32371179 2 30 O 0.48355172 0.08862682 0.32426554 2 31 O 0.49515260 0.58972993 0.32687111 2 32 O 0.15259404 0.08883769 0.32419575 2 33 O 0.14057537 0.58723874 0.32658313 2 34 O 0.81713952 0.09277549 0.32497908 2 35 O 0.81697703 0.58226370 0.32224484 2 36 O 0.81704605 0.40274561 0.30741725 3 37 Zn 0.81799571 0.92885834 0.30988604 3 38 Zn 0.15334711 0.41713142 0.30940430 3 39 Zn 0.15168495 0.92254490 0.30982247 3 40 Zn 0.47837452 0.42230591 0.30943617 3 41 Zn 0.48352876 0.92203808 0.30990920 3 42 Zn 0.64990331 0.16966740 0.31075294 3 43 Zn 0.64780074 0.68097087 0.30683298 3 44 Zn 0.31850599 0.17124810 0.30953074 3 45 Zn 0.31683821 0.66895050 0.30971607 3 46 Zn 0.98508879 0.16940908 0.31113751 3 47 Zn 0.98516552 0.68027492 0.30720141 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 0.16173193 0.58678749 0.38419372 1 133 Al 0.47339279 0.58630380 0.38453383 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: 76 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.4279 D Electric field for dipole correction = -0.000000 0.000000 0.001777 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.3706 -118090.4257 -118090.4257 0.0283 -3.9732 Dipole moment in unit cell = 0.0000 -0.0000 -1.0490 D Electric field for dipole correction = -0.000000 0.000000 0.000290 Ry/Bohr/e siesta: 2 -118090.7386 -118090.2544 -118090.2545 0.0444 -4.1951 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 -118090.3518 -118090.4088 -118090.4102 0.0219 -4.1093 Dipole moment in unit cell = 0.0000 -0.0000 -4.9366 D Electric field for dipole correction = -0.000000 0.000000 0.001364 Ry/Bohr/e siesta: 4 -118090.3508 -118090.4080 -118090.4080 0.0216 -4.1053 Dipole moment in unit cell = 0.0000 -0.0000 -5.2289 D Electric field for dipole correction = -0.000000 0.000000 0.001445 Ry/Bohr/e siesta: 5 -118090.3466 -118090.3439 -118090.3439 0.0057 -4.0298 Dipole moment in unit cell = 0.0000 -0.0000 -5.1731 D Electric field for dipole correction = -0.000000 0.000000 0.001430 Ry/Bohr/e siesta: 6 -118090.3445 -118090.3415 -118090.3415 0.0043 -4.0455 Dipole moment in unit cell = 0.0000 -0.0000 -5.3085 D Electric field for dipole correction = -0.000000 0.000000 0.001467 Ry/Bohr/e siesta: 7 -118090.3419 -118090.3346 -118090.3346 0.0018 -4.0481 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: 8 -118090.3413 -118090.3354 -118090.3354 0.0010 -4.0530 Dipole moment in unit cell = 0.0000 -0.0000 -5.3045 D Electric field for dipole correction = -0.000000 0.000000 0.001466 Ry/Bohr/e siesta: 9 -118090.3412 -118090.3359 -118090.3359 0.0015 -4.0527 Dipole moment in unit cell = 0.0000 -0.0000 -5.2955 D Electric field for dipole correction = -0.000000 0.000000 0.001464 Ry/Bohr/e siesta: 10 -118090.3411 -118090.3382 -118090.3382 0.0004 -4.0511 Dipole moment in unit cell = 0.0000 -0.0000 -5.2957 D Electric field for dipole correction = -0.000000 0.000000 0.001464 Ry/Bohr/e siesta: E_KS(eV) = -118090.3383 siesta: Atomic forces (eV/Ang): 1 0.157368 -0.207126 -0.013995 2 -0.313386 0.030002 -0.054194 3 -0.056099 -0.159379 0.020615 4 -0.035976 -0.039250 -0.081753 5 0.056250 -0.133902 0.029681 6 -0.191339 -0.216626 -0.033735 7 0.035845 -0.054527 -0.093556 8 0.193732 -0.031824 0.059197 9 -0.015412 -0.037645 0.008299 10 -0.086261 0.015055 -0.038804 11 -0.022623 0.041075 -0.005829 12 -0.201254 0.032598 -0.283110 13 -0.052093 0.115491 0.019246 14 0.012246 0.155185 -0.101358 15 -0.049197 0.184971 -0.045738 16 0.011207 -0.056077 0.060026 17 0.040740 0.100132 -0.072409 18 0.207511 0.065841 0.151242 19 -0.001573 -0.006090 -0.119456 20 -0.157857 0.120974 0.068152 21 0.002188 0.000127 -0.033348 22 0.042632 0.006087 0.032372 23 0.081102 0.002157 0.047890 24 -0.000790 -0.071043 -0.131355 25 -0.071490 0.053560 -0.122876 26 0.033730 -0.104678 -0.114677 27 0.099749 0.056191 -0.112091 28 0.019266 -0.033664 -0.064948 29 -0.189458 0.071483 0.016916 30 -0.035770 0.182768 -0.011673 31 0.059226 0.008497 -0.035663 32 -0.138434 -0.116648 -0.027294 33 -0.031108 0.023814 -0.030365 34 0.070776 -0.034694 -0.007259 35 0.026199 0.028540 0.074189 36 0.053772 -0.161900 0.002021 37 0.037780 -0.019496 0.024874 38 -0.071648 0.019222 -0.065572 39 -0.059467 0.123974 -0.041070 40 0.037900 -0.027787 -0.062167 41 0.090378 -0.186024 -0.072267 42 0.012980 0.075777 -0.044723 43 -0.051481 0.263827 0.013874 44 0.132584 0.167183 0.041723 45 -0.063868 -0.149932 -0.054811 46 0.073277 -0.171193 -0.032887 47 0.067150 0.267184 -0.035611 48 0.040529 0.210234 -0.130840 49 -0.002911 0.006405 0.048189 50 -0.000439 -0.057041 0.443890 51 -0.064589 0.134040 0.675814 52 -0.002185 -0.088293 0.417211 53 0.056617 0.175091 0.680482 54 0.004294 -0.099612 0.427922 55 0.038014 0.307349 0.968238 56 0.024637 -0.108524 0.224640 57 -0.045834 0.298977 0.944404 58 -0.040221 -0.116021 0.243416 59 0.004357 0.203198 0.608211 60 0.004597 -0.233840 1.094824 61 -0.002303 0.061480 0.072311 62 0.005358 0.073018 -0.127458 63 -0.020933 0.052952 0.100046 64 -0.082189 0.015627 -0.215639 65 0.032807 0.058951 0.111924 66 0.079581 0.019138 -0.169431 67 -0.001199 -0.299501 -0.225741 68 0.000319 0.188711 -0.087422 69 0.126986 -0.340333 -0.331002 70 0.012904 0.281198 -0.176777 71 -0.127726 -0.325581 -0.326494 72 -0.008087 0.308624 -0.190791 73 -0.000505 0.010853 -0.045598 74 -0.003409 -0.013754 0.171790 75 0.010578 0.008285 -0.045848 76 0.023942 0.004221 0.109973 77 -0.005465 0.007087 -0.052192 78 -0.016323 -0.000388 0.101141 79 0.001290 0.070208 0.084135 80 0.000423 -0.057621 0.050009 81 -0.012855 0.078283 0.102269 82 -0.006719 -0.062701 0.060721 83 0.012810 0.076900 0.112498 84 0.008151 -0.066589 0.070912 85 0.004148 -0.022837 0.090847 86 0.021390 0.094106 0.007245 87 -0.002994 -0.010373 0.102360 88 -0.003914 0.086479 0.032574 89 -0.003284 -0.025557 0.095001 90 -0.020390 0.092562 0.009310 91 0.010129 -0.040911 -0.160977 92 0.003843 0.013740 -0.115512 93 0.001885 -0.057839 -0.187765 94 0.002116 0.012988 -0.118859 95 -0.012861 -0.043099 -0.169574 96 -0.006504 0.018497 -0.112592 97 0.000487 0.035648 0.153779 98 0.001155 0.008213 0.181836 99 -0.001532 0.038265 0.157283 100 -0.004187 0.008120 0.188689 101 0.001640 0.037315 0.157560 102 0.004641 0.007699 0.189342 103 0.001875 -0.008972 0.046885 104 0.001898 -0.029435 0.017428 105 0.001248 -0.010883 0.038712 106 0.000700 -0.028987 0.013801 107 -0.002747 -0.009813 0.039467 108 -0.001391 -0.028276 0.016881 109 -0.001479 -0.169886 -0.163242 110 -0.002776 -0.165667 -0.184803 111 0.001189 -0.169026 -0.163379 112 0.002630 -0.165152 -0.184311 113 -0.000794 -0.168055 -0.164659 114 -0.000793 -0.163996 -0.189080 115 0.002113 0.051799 -0.209290 116 0.000111 0.085488 -0.204991 117 -0.002755 0.051539 -0.208391 118 -0.001797 0.083679 -0.206143 119 0.000328 0.049929 -0.208055 120 -0.000187 0.083193 -0.202629 121 0.000314 0.071908 -0.343964 122 0.000638 0.060973 -0.336891 123 -0.000034 0.073520 -0.337846 124 0.000264 0.061460 -0.333245 125 -0.000400 0.071333 -0.351929 126 -0.000647 0.059607 -0.348264 127 -0.000022 -0.029126 -0.205243 128 0.000191 -0.031127 -0.207030 129 0.000033 -0.029754 -0.210112 130 -0.000039 -0.031517 -0.209263 131 0.000005 -0.028005 -0.196945 132 -0.000220 -0.029522 -0.195425 133 0.153514 0.142069 -0.240615 134 0.222491 0.317273 -0.364314 ---------------------------------------- Tot 0.172540 1.192836 -1.070878 ---------------------------------------- Max 1.094824 Res 0.160695 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.364314 constrained Stress-tensor-Voigt (kbar): -17.40 -15.59 -6.03 0.07 -0.05 0.12 (Free)E + p*V (eV/cell) -118047.2963 Target enthalpy (eV/cell) -118090.3383 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 2.010 0.483 0.034 0.187 0.261 0.135 0.109 0.060 0.149 0.163 0.111 0.068 0.116 0.134 134 1.999 0.478 0.035 0.186 0.260 0.137 0.107 0.060 0.147 0.163 0.111 0.067 0.115 0.133 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.767 1.800 -0.013 1.732 1.800 1.691 -0.095 -0.092 -0.082 0.004 0.005 0.003 0.005 0.009 2 6.789 1.855 -0.034 1.677 1.885 1.674 -0.086 -0.141 -0.072 0.007 0.007 0.005 0.006 0.006 3 6.783 1.845 -0.030 1.601 1.919 1.713 -0.061 -0.145 -0.088 0.006 0.006 0.003 0.006 0.007 4 6.761 1.809 -0.018 1.770 1.751 1.681 -0.093 -0.087 -0.080 0.008 0.006 0.004 0.003 0.005 5 6.786 1.847 -0.031 1.605 1.915 1.716 -0.061 -0.145 -0.089 0.006 0.006 0.004 0.006 0.007 6 6.761 1.808 -0.018 1.770 1.755 1.679 -0.093 -0.088 -0.079 0.009 0.006 0.004 0.003 0.005 7 6.779 1.890 -0.054 1.716 1.797 1.723 -0.106 -0.113 -0.107 0.007 0.006 0.005 0.006 0.009 8 6.797 1.861 -0.039 1.675 1.902 1.677 -0.089 -0.144 -0.075 0.007 0.006 0.004 0.006 0.005 9 6.763 1.799 -0.013 1.724 1.802 1.692 -0.092 -0.093 -0.083 0.004 0.005 0.003 0.005 0.009 10 6.788 1.857 -0.035 1.680 1.879 1.671 -0.086 -0.139 -0.071 0.007 0.007 0.005 0.007 0.006 11 6.792 1.849 -0.033 1.640 1.913 1.698 -0.072 -0.145 -0.085 0.006 0.006 0.004 0.006 0.007 12 6.769 1.764 0.005 1.754 1.746 1.693 -0.077 -0.068 -0.072 0.007 0.005 0.003 0.002 0.005 25 6.788 1.884 -0.051 1.743 1.734 1.759 -0.109 -0.107 -0.100 0.008 0.007 0.007 0.006 0.006 26 6.809 1.860 -0.044 1.734 1.760 1.772 -0.095 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.789 1.885 -0.052 1.744 1.738 1.754 -0.109 -0.107 -0.098 0.008 0.007 0.007 0.006 0.006 28 6.811 1.860 -0.044 1.733 1.762 1.774 -0.095 -0.108 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.811 1.861 -0.044 1.765 1.754 1.746 -0.103 -0.106 -0.096 0.007 0.008 0.006 0.007 0.006 30 6.806 1.860 -0.043 1.731 1.755 1.778 -0.097 -0.105 -0.106 0.006 0.007 0.005 0.008 0.007 31 6.790 1.861 -0.040 1.727 1.770 1.736 -0.094 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.762 1.883 -0.048 1.763 1.731 1.699 -0.100 -0.097 -0.099 0.007 0.005 0.006 0.005 0.007 33 6.791 1.861 -0.041 1.727 1.772 1.737 -0.094 -0.109 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.759 1.881 -0.047 1.764 1.731 1.695 -0.101 -0.096 -0.097 0.007 0.005 0.006 0.005 0.007 35 6.788 1.863 -0.041 1.724 1.774 1.729 -0.093 -0.109 -0.091 0.006 0.007 0.006 0.007 0.006 36 6.819 1.889 -0.060 1.798 1.793 1.712 -0.121 -0.115 -0.112 0.008 0.006 0.008 0.005 0.009 49 6.833 1.857 -0.046 1.783 1.739 1.780 -0.108 -0.098 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.765 1.759 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.819 1.856 -0.043 1.772 1.742 1.769 -0.105 -0.101 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.821 1.855 -0.042 1.766 1.758 1.763 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.819 1.856 -0.043 1.771 1.742 1.769 -0.105 -0.101 -0.105 0.007 0.008 0.006 0.008 0.007 54 6.820 1.855 -0.042 1.766 1.758 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.802 1.856 -0.040 1.745 1.753 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.832 1.857 -0.045 1.778 1.750 1.774 -0.108 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.040 1.744 1.752 1.759 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.830 1.857 -0.045 1.777 1.750 1.773 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.752 1.762 1.762 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.807 1.856 -0.041 1.767 1.740 1.759 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.759 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.774 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.226 0.417 0.227 1.977 1.977 1.975 1.989 1.963 0.010 0.006 0.007 0.002 0.005 0.247 0.223 0.202 14 11.180 0.339 0.245 1.970 1.980 1.975 1.975 1.972 0.006 0.004 0.008 0.007 0.006 0.202 0.238 0.253 15 11.225 0.424 0.224 1.977 1.978 1.974 1.990 1.962 0.010 0.006 0.007 0.002 0.005 0.246 0.220 0.201 16 11.187 0.351 0.242 1.972 1.981 1.975 1.975 1.971 0.006 0.004 0.008 0.008 0.006 0.200 0.237 0.252 17 11.160 0.362 0.225 1.977 1.977 1.975 1.983 1.967 0.008 0.007 0.008 0.005 0.007 0.229 0.228 0.201 18 11.201 0.360 0.262 1.970 1.981 1.974 1.973 1.965 0.006 0.004 0.009 0.009 0.005 0.184 0.237 0.259 19 11.193 0.366 0.222 1.973 1.982 1.974 1.981 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.229 0.232 20 11.150 0.149 0.366 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.006 0.241 0.231 0.240 21 11.195 0.366 0.222 1.973 1.982 1.974 1.981 1.972 0.007 0.004 0.007 0.005 0.007 0.233 0.230 0.233 22 11.151 0.148 0.367 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.006 0.241 0.231 0.241 23 11.188 0.378 0.215 1.973 1.982 1.973 1.984 1.971 0.007 0.005 0.007 0.004 0.008 0.230 0.224 0.228 24 11.123 0.446 0.196 1.977 1.985 1.974 1.979 1.970 0.010 0.003 0.003 0.006 0.011 0.204 0.135 0.224 37 11.224 0.359 0.248 1.982 1.980 1.970 1.976 1.976 0.003 0.004 0.007 0.006 0.005 0.227 0.241 0.240 38 11.197 0.380 0.213 1.976 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.235 0.226 0.228 39 11.225 0.393 0.217 1.978 1.980 1.974 1.978 1.978 0.004 0.005 0.007 0.005 0.005 0.228 0.233 0.239 40 11.202 0.384 0.211 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.228 0.227 41 11.222 0.389 0.219 1.977 1.980 1.975 1.978 1.979 0.004 0.005 0.007 0.005 0.005 0.229 0.233 0.238 42 11.202 0.384 0.211 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.237 0.227 0.227 43 11.232 0.431 0.196 1.975 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.215 0.227 0.246 44 11.209 0.349 0.249 1.979 1.976 1.971 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.242 0.239 0.220 45 11.207 0.398 0.204 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.227 0.224 0.238 46 11.226 0.416 0.200 1.979 1.979 1.976 1.980 1.975 0.006 0.006 0.008 0.006 0.006 0.232 0.238 0.219 47 11.232 0.430 0.196 1.975 1.981 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.215 0.227 0.247 48 11.210 0.351 0.247 1.979 1.977 1.972 1.981 1.976 0.006 0.005 0.007 0.005 0.005 0.242 0.240 0.220 61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.232 62 11.155 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.226 0.227 0.230 63 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.173 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.233 0.232 65 11.173 0.337 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.172 0.332 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.232 0.232 67 11.173 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.231 0.224 68 11.175 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.229 0.231 69 11.179 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.225 70 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 71 11.177 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 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 0.227 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 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 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 0.227 109 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 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 444 MB siesta: ============================== Begin CG move = 76 ============================== outcoor: Atomic coordinates (fractional): 0.49252397 0.43588975 0.37940789 2 1 O 0.48811022 0.91536315 0.37942551 2 2 O 0.98271318 0.15906034 0.38149409 2 3 O 1.00324610 0.66185355 0.38294262 2 4 O 0.65556994 0.16164416 0.38199565 2 5 O 0.63524263 0.66096441 0.38326045 2 6 O 0.81767179 0.44830483 0.37733609 2 7 O 0.81515151 0.89670126 0.37951002 2 8 O 0.14130283 0.43462778 0.37976039 2 9 O 0.15163608 0.91640089 0.37969274 2 10 O 0.32025919 0.17877560 0.37985781 2 11 O 0.31862224 0.65879074 0.38947695 2 12 O 0.65534256 0.31934587 0.37319403 3 13 Zn 0.64621655 0.83806697 0.36610012 3 14 Zn 0.97911907 0.31857025 0.37460339 3 15 Zn 0.99028672 0.84038678 0.36605909 3 16 Zn 0.31692592 0.33773656 0.36782580 3 17 Zn 0.31617924 0.85288134 0.36587054 3 18 Zn 0.48348386 0.08688848 0.37022592 3 19 Zn 0.66676086 0.52186417 0.34865975 3 20 Zn 0.15749294 0.08722377 0.36982220 3 21 Zn -0.03042432 0.52146002 0.34870013 3 22 Zn 0.81678232 0.06848000 0.37193083 3 23 Zn 0.81797964 0.61402347 0.39495838 3 24 Zn 0.64948415 0.34779254 0.32779223 2 25 O 0.65105046 0.83845776 0.32404761 2 26 O 0.98336157 0.34632084 0.32815795 2 27 O 0.98312471 0.83766925 0.32391713 2 28 O 0.31890340 0.34085804 0.32433410 2 29 O 0.31875648 0.82907304 0.32344010 2 30 O 0.48135157 0.08824356 0.32440277 2 31 O 0.49488961 0.59156779 0.32772868 2 32 O 0.15403330 0.08691358 0.32409221 2 33 O 0.13992453 0.58861965 0.32717804 2 34 O 0.81734112 0.09170578 0.32493490 2 35 O 0.81641685 0.58300863 0.32157293 2 36 O 0.81671690 0.39834107 0.30731554 3 37 Zn 0.81816819 0.92782768 0.30980252 3 38 Zn 0.15002742 0.41867563 0.30951895 3 39 Zn 0.15181643 0.92233182 0.30988497 3 40 Zn 0.47929707 0.42267332 0.30957815 3 41 Zn 0.48332167 0.92080723 0.30999177 3 42 Zn 0.64946640 0.16884299 0.31062350 3 43 Zn 0.64825433 0.68014081 0.30714772 3 44 Zn 0.31840829 0.17347547 0.30966108 3 45 Zn 0.31617536 0.66908727 0.31025365 3 46 Zn 0.98579506 0.16751030 0.31110496 3 47 Zn 0.98611132 0.68019450 0.30741736 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 0.16155387 0.58733888 0.38227430 1 133 Al 0.47089978 0.58651221 0.38273946 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: 77 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.8129 D Electric field for dipole correction = -0.000000 0.000000 0.001883 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.3126 -118090.4284 -118090.4284 0.0422 -3.9836 Dipole moment in unit cell = 0.0000 -0.0000 -0.9708 D Electric field for dipole correction = -0.000000 0.000000 0.000268 Ry/Bohr/e siesta: 2 -118090.8226 -118090.1145 -118090.1146 0.0568 -4.2022 Dipole moment in unit cell = 0.0000 -0.0000 -4.8700 D Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e siesta: 3 -118090.2818 -118090.3764 -118090.3794 0.0261 -4.1611 Dipole moment in unit cell = 0.0000 -0.0000 -4.9259 D Electric field for dipole correction = -0.000000 0.000000 0.001362 Ry/Bohr/e siesta: 4 -118090.2792 -118090.3758 -118090.3758 0.0258 -4.1544 Dipole moment in unit cell = 0.0000 -0.0000 -5.5728 D Electric field for dipole correction = -0.000000 0.000000 0.001540 Ry/Bohr/e siesta: 5 -118090.2659 -118090.2561 -118090.2561 0.0081 -4.0344 Dipole moment in unit cell = 0.0000 -0.0000 -5.5203 D Electric field for dipole correction = -0.000000 0.000000 0.001526 Ry/Bohr/e siesta: 6 -118090.2648 -118090.2544 -118090.2544 0.0078 -4.0433 Dipole moment in unit cell = 0.0000 -0.0000 -5.6005 D Electric field for dipole correction = -0.000000 0.000000 0.001548 Ry/Bohr/e siesta: 7 -118090.2574 -118090.2410 -118090.2410 0.0030 -4.0637 Dipole moment in unit cell = 0.0000 -0.0000 -5.6037 D Electric field for dipole correction = -0.000000 0.000000 0.001549 Ry/Bohr/e siesta: 8 -118090.2567 -118090.2421 -118090.2421 0.0023 -4.0667 Dipole moment in unit cell = 0.0000 -0.0000 -5.6115 D Electric field for dipole correction = -0.000000 0.000000 0.001551 Ry/Bohr/e siesta: 9 -118090.2558 -118090.2441 -118090.2441 0.0022 -4.0667 Dipole moment in unit cell = 0.0000 -0.0000 -5.6048 D Electric field for dipole correction = -0.000000 0.000000 0.001549 Ry/Bohr/e siesta: 10 -118090.2556 -118090.2489 -118090.2489 0.0006 -4.0642 Dipole moment in unit cell = 0.0000 -0.0000 -5.6018 D Electric field for dipole correction = -0.000000 0.000000 0.001548 Ry/Bohr/e siesta: 11 -118090.2557 -118090.2496 -118090.2496 0.0006 -4.0644 Dipole moment in unit cell = 0.0000 -0.0000 -5.6067 D Electric field for dipole correction = -0.000000 0.000000 0.001550 Ry/Bohr/e siesta: 12 -118090.2557 -118090.2527 -118090.2527 0.0003 -4.0643 Dipole moment in unit cell = 0.0000 -0.0000 -5.6069 D Electric field for dipole correction = -0.000000 0.000000 0.001550 Ry/Bohr/e siesta: E_KS(eV) = -118090.2528 siesta: Atomic forces (eV/Ang): 1 -0.014909 -0.493755 -0.105003 2 -0.939850 0.100504 -0.139040 3 -0.028939 -0.504202 0.056549 4 -0.350452 -0.174242 -0.088701 5 0.028544 -0.504805 0.158948 6 -0.528018 -0.423083 -0.151556 7 0.105466 0.045990 -0.148062 8 0.751875 0.005845 0.144113 9 0.126575 -0.087883 -0.105337 10 -0.146611 0.141188 -0.044888 11 -0.091351 -0.198247 -0.001259 12 -0.717246 -0.157584 -0.378945 13 -0.166710 0.534252 0.182379 14 -0.056659 -0.146922 -0.061060 15 -0.015454 0.633750 -0.091535 16 -0.176080 0.020348 0.240969 17 0.106676 0.357829 -0.185754 18 0.814088 0.087085 0.271814 19 -0.019731 -0.164517 -0.083275 20 0.126415 0.222654 0.041642 21 0.062079 -0.068707 0.087525 22 -0.323579 0.019250 -0.065781 23 0.203235 0.093120 0.003702 24 0.129968 0.114465 -0.205953 25 -0.096537 0.018825 -0.088824 26 0.238610 -0.138325 -0.510754 27 0.051926 0.066071 -0.113448 28 0.034760 0.058395 -0.285383 29 -0.433622 0.169521 0.145352 30 -0.232972 0.588520 0.197311 31 0.282377 0.056762 -0.146883 32 -0.194743 -0.330886 0.094277 33 -0.114261 0.312388 0.008112 34 0.161661 -0.213222 0.208128 35 -0.045114 0.093339 0.015492 36 0.169111 -0.443392 0.201417 37 0.136296 0.236046 0.016298 38 -0.181434 -0.039533 0.034063 39 0.498497 0.124979 -0.152352 40 0.060430 -0.208165 -0.106945 41 0.121711 -0.067562 -0.201938 42 0.061933 0.366030 -0.055069 43 -0.096725 0.121373 0.072425 44 0.111638 0.465647 -0.146929 45 -0.072782 -0.473752 -0.149909 46 0.193728 -0.447996 -0.257163 47 0.035902 0.147620 -0.019775 48 -0.147637 0.267816 -0.366209 49 0.005392 -0.039655 0.074826 50 0.005476 -0.058862 0.450268 51 -0.098147 0.154116 0.754128 52 -0.026514 -0.091543 0.440422 53 0.080406 0.188187 0.748638 54 0.022102 -0.088763 0.438685 55 0.047968 0.308833 0.983201 56 0.005416 -0.100773 0.352844 57 -0.050198 0.293591 0.966024 58 -0.013252 -0.111015 0.348444 59 -0.001695 0.223309 0.614582 60 -0.010496 -0.261598 1.175628 61 -0.000445 0.055528 0.060077 62 -0.004373 0.092682 -0.084605 63 -0.052191 0.032275 0.112643 64 -0.092299 0.043551 -0.207319 65 0.062307 0.050686 0.113840 66 0.102402 0.047798 -0.183064 67 0.002626 -0.306235 -0.204756 68 0.008179 0.169022 -0.065933 69 0.132202 -0.333716 -0.357413 70 0.030653 0.264437 -0.183867 71 -0.141367 -0.307735 -0.350789 72 -0.035000 0.282822 -0.183190 73 -0.000612 0.013006 -0.032835 74 -0.001246 -0.019182 0.173545 75 0.014826 0.012484 -0.045471 76 0.025940 -0.000862 0.099140 77 -0.009655 0.009235 -0.051095 78 -0.020113 -0.005781 0.093343 79 -0.000344 0.071574 0.087540 80 -0.001065 -0.053386 0.042499 81 -0.013140 0.074323 0.109070 82 -0.010638 -0.059770 0.061549 83 0.014142 0.072288 0.118737 84 0.013559 -0.062584 0.067483 85 0.007892 -0.022963 0.085991 86 0.024541 0.092884 0.008624 87 -0.002619 -0.010987 0.103985 88 -0.002769 0.086433 0.039671 89 -0.007421 -0.025634 0.089373 90 -0.024684 0.092286 0.013516 91 0.012324 -0.035521 -0.162638 92 0.007161 0.010715 -0.114619 93 0.001594 -0.054562 -0.190140 94 0.000703 0.007057 -0.121816 95 -0.014708 -0.036685 -0.169853 96 -0.008419 0.015125 -0.110127 97 0.000340 0.035945 0.154529 98 0.000921 0.008023 0.179355 99 -0.002420 0.038419 0.159436 100 -0.004863 0.008175 0.188149 101 0.002644 0.037484 0.159435 102 0.005573 0.007561 0.188267 103 0.001992 -0.010092 0.048295 104 0.002147 -0.027995 0.018139 105 0.001787 -0.012385 0.038479 106 0.001181 -0.027860 0.012972 107 -0.003410 -0.011135 0.039482 108 -0.002154 -0.027210 0.016363 109 -0.001954 -0.170885 -0.163644 110 -0.003385 -0.164878 -0.183700 111 0.001779 -0.169931 -0.163850 112 0.003439 -0.164332 -0.183469 113 -0.000905 -0.168635 -0.165941 114 -0.000990 -0.162823 -0.188827 115 0.002655 0.052386 -0.209930 116 0.000606 0.084902 -0.205138 117 -0.003405 0.052105 -0.208929 118 -0.002422 0.082999 -0.205979 119 0.000437 0.050443 -0.208101 120 -0.000062 0.082314 -0.201899 121 0.000457 0.071722 -0.343749 122 0.000815 0.061125 -0.337147 123 0.000001 0.073425 -0.337452 124 0.000289 0.061619 -0.333306 125 -0.000605 0.071168 -0.351662 126 -0.000870 0.059759 -0.348493 127 -0.000005 -0.029210 -0.205233 128 0.000220 -0.031083 -0.207099 129 0.000037 -0.029770 -0.210098 130 -0.000034 -0.031426 -0.209315 131 -0.000017 -0.028079 -0.196931 132 -0.000254 -0.029469 -0.195494 133 0.577525 0.465865 -0.120089 134 0.869017 0.792132 -0.402207 ---------------------------------------- Tot 0.852595 1.759639 -1.153214 ---------------------------------------- Max 1.175628 Res 0.228037 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.939850 constrained Stress-tensor-Voigt (kbar): -17.25 -16.36 -5.75 0.40 0.05 0.22 (Free)E + p*V (eV/cell) -118046.8435 Target enthalpy (eV/cell) -118090.2528 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 2.042 0.493 0.034 0.183 0.267 0.131 0.113 0.060 0.156 0.167 0.116 0.071 0.115 0.137 134 2.023 0.485 0.034 0.183 0.266 0.135 0.109 0.059 0.151 0.168 0.116 0.070 0.114 0.134 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.767 1.797 -0.012 1.737 1.802 1.686 -0.097 -0.092 -0.081 0.004 0.005 0.003 0.005 0.009 2 6.785 1.854 -0.033 1.677 1.882 1.674 -0.085 -0.141 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.787 1.844 -0.030 1.604 1.919 1.715 -0.059 -0.145 -0.089 0.006 0.006 0.003 0.006 0.007 4 6.759 1.808 -0.017 1.762 1.753 1.688 -0.092 -0.087 -0.081 0.008 0.006 0.004 0.003 0.005 5 6.791 1.845 -0.031 1.608 1.915 1.719 -0.060 -0.145 -0.090 0.006 0.006 0.004 0.006 0.007 6 6.746 1.806 -0.015 1.764 1.754 1.664 -0.092 -0.088 -0.073 0.008 0.006 0.004 0.003 0.005 7 6.777 1.891 -0.054 1.720 1.791 1.722 -0.107 -0.111 -0.107 0.007 0.006 0.006 0.006 0.009 8 6.800 1.860 -0.039 1.675 1.902 1.681 -0.089 -0.144 -0.075 0.007 0.006 0.004 0.006 0.005 9 6.759 1.796 -0.011 1.721 1.805 1.687 -0.091 -0.094 -0.081 0.004 0.005 0.003 0.005 0.009 10 6.787 1.856 -0.034 1.682 1.878 1.671 -0.086 -0.139 -0.071 0.007 0.007 0.005 0.007 0.006 11 6.791 1.849 -0.033 1.637 1.911 1.700 -0.070 -0.144 -0.086 0.005 0.006 0.004 0.006 0.007 12 6.765 1.770 0.003 1.746 1.750 1.687 -0.079 -0.068 -0.067 0.007 0.005 0.004 0.002 0.005 25 6.792 1.883 -0.052 1.748 1.737 1.757 -0.110 -0.107 -0.099 0.008 0.007 0.007 0.007 0.006 26 6.810 1.860 -0.044 1.737 1.757 1.772 -0.096 -0.106 -0.105 0.006 0.008 0.006 0.008 0.006 27 6.790 1.885 -0.052 1.745 1.740 1.752 -0.110 -0.108 -0.097 0.008 0.007 0.008 0.007 0.006 28 6.812 1.860 -0.044 1.736 1.759 1.775 -0.095 -0.107 -0.106 0.006 0.008 0.006 0.008 0.007 29 6.808 1.860 -0.043 1.760 1.757 1.744 -0.102 -0.106 -0.096 0.007 0.008 0.005 0.007 0.006 30 6.812 1.859 -0.043 1.729 1.763 1.780 -0.095 -0.107 -0.107 0.006 0.008 0.005 0.008 0.007 31 6.786 1.861 -0.040 1.726 1.767 1.736 -0.094 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.753 1.881 -0.047 1.768 1.712 1.698 -0.101 -0.090 -0.098 0.007 0.005 0.006 0.005 0.007 33 6.793 1.861 -0.041 1.724 1.774 1.741 -0.093 -0.109 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.756 1.880 -0.047 1.769 1.715 1.700 -0.101 -0.091 -0.098 0.007 0.005 0.006 0.005 0.007 35 6.785 1.864 -0.041 1.723 1.774 1.724 -0.093 -0.109 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.815 1.888 -0.059 1.797 1.791 1.706 -0.120 -0.114 -0.110 0.007 0.006 0.008 0.005 0.009 49 6.833 1.857 -0.046 1.783 1.739 1.780 -0.108 -0.098 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.765 1.757 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.818 1.856 -0.042 1.772 1.739 1.770 -0.105 -0.101 -0.105 0.007 0.007 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.766 1.757 1.763 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.818 1.856 -0.042 1.771 1.741 1.769 -0.104 -0.101 -0.105 0.007 0.007 0.006 0.008 0.007 54 6.820 1.855 -0.042 1.765 1.759 1.762 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.802 1.856 -0.040 1.747 1.751 1.761 -0.099 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.829 1.857 -0.045 1.776 1.750 1.773 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.040 1.745 1.751 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.828 1.857 -0.044 1.776 1.749 1.773 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.812 1.856 -0.041 1.751 1.762 1.760 -0.100 -0.108 -0.101 0.006 0.007 0.006 0.008 0.007 60 6.803 1.856 -0.040 1.764 1.740 1.756 -0.101 -0.105 -0.099 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.759 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 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 1.787 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 1.787 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.219 0.405 0.232 1.977 1.977 1.975 1.989 1.962 0.009 0.006 0.007 0.002 0.005 0.247 0.224 0.202 14 11.169 0.319 0.255 1.970 1.979 1.973 1.974 1.971 0.006 0.004 0.008 0.007 0.006 0.204 0.239 0.253 15 11.218 0.415 0.228 1.977 1.978 1.974 1.990 1.961 0.010 0.006 0.007 0.002 0.005 0.245 0.220 0.201 16 11.183 0.346 0.242 1.971 1.981 1.974 1.975 1.972 0.006 0.004 0.008 0.007 0.006 0.202 0.236 0.252 17 11.166 0.365 0.227 1.977 1.977 1.975 1.983 1.966 0.009 0.007 0.008 0.004 0.007 0.230 0.229 0.202 18 11.201 0.364 0.257 1.970 1.981 1.974 1.973 1.967 0.007 0.004 0.009 0.009 0.006 0.187 0.235 0.260 19 11.194 0.368 0.221 1.973 1.982 1.974 1.982 1.972 0.007 0.004 0.007 0.004 0.007 0.235 0.229 0.231 20 11.152 0.139 0.374 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.006 0.242 0.233 0.241 21 11.195 0.368 0.221 1.974 1.982 1.974 1.981 1.972 0.007 0.004 0.007 0.005 0.007 0.234 0.229 0.233 22 11.155 0.139 0.375 1.979 1.979 1.983 1.975 1.977 0.006 0.006 0.004 0.007 0.006 0.242 0.234 0.242 23 11.184 0.375 0.216 1.973 1.982 1.972 1.984 1.971 0.007 0.005 0.007 0.003 0.008 0.230 0.223 0.227 24 11.123 0.448 0.195 1.977 1.985 1.975 1.979 1.971 0.009 0.003 0.002 0.006 0.011 0.202 0.134 0.225 37 11.224 0.358 0.251 1.982 1.979 1.970 1.976 1.975 0.003 0.004 0.007 0.006 0.005 0.226 0.242 0.240 38 11.201 0.386 0.211 1.977 1.978 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.236 0.226 0.228 39 11.228 0.399 0.214 1.978 1.980 1.974 1.978 1.979 0.004 0.005 0.007 0.005 0.005 0.226 0.234 0.239 40 11.201 0.383 0.212 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.005 0.237 0.228 0.226 41 11.224 0.393 0.217 1.976 1.980 1.975 1.978 1.979 0.004 0.005 0.007 0.005 0.005 0.228 0.233 0.238 42 11.199 0.383 0.211 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.236 0.227 0.227 43 11.239 0.440 0.192 1.975 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.214 0.227 0.248 44 11.209 0.350 0.247 1.979 1.977 1.972 1.980 1.976 0.005 0.005 0.007 0.005 0.004 0.242 0.239 0.220 45 11.206 0.397 0.204 1.976 1.978 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.228 0.224 0.237 46 11.219 0.406 0.206 1.980 1.979 1.976 1.980 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.237 0.217 47 11.236 0.434 0.196 1.975 1.981 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.214 0.227 0.248 48 11.207 0.346 0.249 1.979 1.976 1.972 1.981 1.976 0.005 0.005 0.007 0.005 0.005 0.242 0.240 0.219 61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.232 62 11.153 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.226 0.226 0.230 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.175 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.233 0.232 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.175 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.233 0.232 67 11.172 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.233 0.231 0.224 68 11.175 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.229 0.231 69 11.180 0.344 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.234 0.225 70 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 71 11.178 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.234 0.225 72 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 0.227 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 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 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 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 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 0.227 109 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 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 446 MB siesta: ============================== Begin CG move = 77 ============================== outcoor: Atomic coordinates (fractional): 0.49170252 0.43549575 0.37921881 2 1 O 0.48632026 0.91556825 0.37950042 2 2 O 0.98321309 0.15864390 0.38179586 2 3 O 1.00282366 0.66110804 0.38335834 2 4 O 0.65565841 0.16051084 0.38237335 2 5 O 0.63401514 0.66083866 0.38352681 2 6 O 0.81772112 0.44952368 0.37747887 2 7 O 0.81656334 0.89628014 0.37946422 2 8 O 0.14198325 0.43471586 0.37946122 2 9 O 0.15206808 0.91659264 0.37977675 2 10 O 0.32037635 0.17804215 0.37989135 2 11 O 0.31822315 0.65499313 0.39122484 2 12 O 0.65707264 0.31995963 0.37384624 3 13 Zn 0.64529529 0.83764218 0.36614422 3 14 Zn 0.97765430 0.31943236 0.37484643 3 15 Zn 0.99080741 0.84130017 0.36605052 3 16 Zn 0.31722293 0.33796088 0.36770190 3 17 Zn 0.31742271 0.85381126 0.36588256 3 18 Zn 0.48363682 0.08671720 0.37031145 3 19 Zn 0.66523591 0.52193520 0.34857896 3 20 Zn 0.15805735 0.08713610 0.36997707 3 21 Zn -0.02860444 0.52183000 0.34862826 3 22 Zn 0.81762047 0.06883259 0.37183717 3 23 Zn 0.81815616 0.61538194 0.39486635 3 24 Zn 0.64975367 0.34800146 0.32793848 2 25 O 0.65216817 0.83862597 0.32360473 2 26 O 0.98322206 0.34706841 0.32813809 2 27 O 0.98310770 0.83829109 0.32357019 2 28 O 0.31865512 0.33954853 0.32458192 2 29 O 0.31781556 0.83056821 0.32366943 2 30 O 0.48320866 0.08856706 0.32428694 2 31 O 0.49511160 0.59001650 0.32700483 2 32 O 0.15281846 0.08853767 0.32417961 2 33 O 0.14047389 0.58745406 0.32667590 2 34 O 0.81717096 0.09260869 0.32497219 2 35 O 0.81688968 0.58237986 0.32214007 2 36 O 0.81699472 0.40205883 0.30740139 3 37 Zn 0.81802261 0.92869763 0.30987301 3 38 Zn 0.15282949 0.41737220 0.30942218 3 39 Zn 0.15170545 0.92251168 0.30983222 3 40 Zn 0.47851837 0.42236320 0.30945831 3 41 Zn 0.48349647 0.92184616 0.30992208 3 42 Zn 0.64983519 0.16953886 0.31073276 3 43 Zn 0.64787147 0.68084144 0.30688205 3 44 Zn 0.31849076 0.17159540 0.30955106 3 45 Zn 0.31673486 0.66897182 0.30979989 3 46 Zn 0.98519892 0.16911301 0.31113244 3 47 Zn 0.98531299 0.68026238 0.30723508 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 0.16170416 0.58687346 0.38389443 1 133 Al 0.47300406 0.58633630 0.38425404 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: 78 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -3.3676 D Electric field for dipole correction = -0.000000 0.000000 0.000931 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.4465 -118090.0685 -118090.0685 0.0386 -4.2281 Dipole moment in unit cell = 0.0000 -0.0000 -12.7433 D Electric field for dipole correction = -0.000000 0.000000 0.003522 Ry/Bohr/e siesta: 2 -118091.9131 -118089.9654 -118089.9654 0.5316 -3.4228 Dipole moment in unit cell = 0.0000 -0.0000 -4.2650 D Electric field for dipole correction = -0.000000 0.000000 0.001179 Ry/Bohr/e siesta: 3 -118090.3850 -118090.0958 -118090.1367 0.0342 -4.1356 Dipole moment in unit cell = 0.0000 -0.0000 -5.5297 D Electric field for dipole correction = -0.000000 0.000000 0.001528 Ry/Bohr/e siesta: 4 -118090.3497 -118090.1231 -118090.1231 0.0278 -4.0149 Dipole moment in unit cell = 0.0000 -0.0000 -5.4862 D Electric field for dipole correction = -0.000000 0.000000 0.001516 Ry/Bohr/e siesta: 5 -118090.3474 -118090.1390 -118090.1390 0.0258 -4.0243 Dipole moment in unit cell = 0.0000 -0.0000 -5.4353 D Electric field for dipole correction = -0.000000 0.000000 0.001502 Ry/Bohr/e siesta: 6 -118090.3490 -118090.2834 -118090.2834 0.0071 -4.0785 Dipole moment in unit cell = 0.0000 -0.0000 -5.2870 D Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e siesta: 7 -118090.3451 -118090.3170 -118090.3170 0.0033 -4.0751 Dipole moment in unit cell = 0.0000 -0.0000 -5.3118 D Electric field for dipole correction = -0.000000 0.000000 0.001468 Ry/Bohr/e siesta: 8 -118090.3438 -118090.3247 -118090.3247 0.0021 -4.0600 Dipole moment in unit cell = 0.0000 -0.0000 -5.3305 D Electric field for dipole correction = -0.000000 0.000000 0.001473 Ry/Bohr/e siesta: 9 -118090.3425 -118090.3346 -118090.3346 0.0019 -4.0540 Dipole moment in unit cell = 0.0000 -0.0000 -5.3331 D Electric field for dipole correction = -0.000000 0.000000 0.001474 Ry/Bohr/e siesta: 10 -118090.3426 -118090.3354 -118090.3354 0.0019 -4.0527 Dipole moment in unit cell = 0.0000 -0.0000 -5.3467 D Electric field for dipole correction = -0.000000 0.000000 0.001478 Ry/Bohr/e siesta: 11 -118090.3423 -118090.3384 -118090.3384 0.0004 -4.0539 Dipole moment in unit cell = 0.0000 -0.0000 -5.3473 D Electric field for dipole correction = -0.000000 0.000000 0.001478 Ry/Bohr/e siesta: E_KS(eV) = -118090.3389 siesta: Atomic forces (eV/Ang): 1 0.132393 -0.258685 -0.031109 2 -0.420162 0.037038 -0.070049 3 -0.053152 -0.210023 0.030048 4 -0.087196 -0.058798 -0.084624 5 0.052430 -0.189285 0.051949 6 -0.252113 -0.249054 -0.049245 7 0.046933 -0.042494 -0.100232 8 0.281505 -0.026407 0.069871 9 0.007348 -0.052756 -0.008324 10 -0.096943 0.032850 -0.039422 11 -0.034090 0.004753 -0.003760 12 -0.283565 -0.007675 -0.312110 13 -0.072105 0.173440 0.074716 14 -0.000462 0.112644 -0.097573 15 -0.049385 0.250945 -0.053121 16 -0.017286 -0.049222 0.090000 17 0.050227 0.142411 -0.091632 18 0.313084 0.079267 0.170591 19 -0.005523 -0.029661 -0.116297 20 -0.126328 0.143199 0.059928 21 0.013991 -0.009449 -0.016040 22 0.007588 0.011363 0.015658 23 0.098224 0.025230 0.038682 24 0.023207 -0.033863 -0.143909 25 -0.074584 0.046984 -0.116723 26 0.065976 -0.110688 -0.171669 27 0.090795 0.056810 -0.111877 28 0.023301 -0.019689 -0.096830 29 -0.229849 0.084503 0.035634 30 -0.068608 0.238085 0.021696 31 0.097954 0.016488 -0.053850 32 -0.148344 -0.155044 -0.013184 33 -0.044683 0.068158 -0.025941 34 0.083204 -0.059517 0.019528 35 0.014427 0.038431 0.065844 36 0.069882 -0.206886 0.029009 37 0.053165 0.112978 0.032343 38 -0.086896 0.012075 -0.048283 39 0.013842 0.127667 -0.060572 40 0.040599 -0.054164 -0.068137 41 0.095702 -0.167828 -0.090764 42 0.026047 0.126754 -0.051863 43 -0.058442 0.246475 0.026882 44 0.130861 0.209880 0.019798 45 -0.061749 -0.222822 -0.070926 46 0.095668 -0.207098 -0.088479 47 0.065040 0.273992 -0.031821 48 0.010493 0.218901 -0.167182 49 -0.001722 -0.001282 0.051958 50 0.000857 -0.057603 0.443733 51 -0.070243 0.136922 0.688221 52 -0.005203 -0.088459 0.421674 53 0.060465 0.176549 0.691919 54 0.005900 -0.098106 0.430120 55 0.039276 0.308148 0.970100 56 0.021844 -0.107696 0.246228 57 -0.046142 0.298148 0.947818 58 -0.036213 -0.115601 0.261124 59 0.003358 0.206672 0.609957 60 0.002299 -0.237856 1.110965 61 -0.002164 0.060316 0.070380 62 0.003906 0.076461 -0.120734 63 -0.025580 0.049621 0.101583 64 -0.084136 0.020334 -0.215012 65 0.037323 0.057566 0.111568 66 0.083359 0.023867 -0.172432 67 -0.000467 -0.300732 -0.223146 68 0.001623 0.185656 -0.085016 69 0.127660 -0.339539 -0.335630 70 0.015650 0.278657 -0.178332 71 -0.129737 -0.323023 -0.330879 72 -0.012358 0.304973 -0.189988 73 -0.000516 0.011166 -0.043031 74 -0.003091 -0.014644 0.172981 75 0.011219 0.009009 -0.045401 76 0.024378 0.003234 0.108779 77 -0.006101 0.007461 -0.051564 78 -0.017041 -0.001463 0.100312 79 0.001022 0.070410 0.085395 80 0.000240 -0.056785 0.049173 81 -0.012839 0.077748 0.103859 82 -0.007559 -0.062188 0.061190 83 0.012987 0.076223 0.114017 84 0.009190 -0.065970 0.070771 85 0.004770 -0.022905 0.089602 86 0.021915 0.093930 0.007052 87 -0.002935 -0.010545 0.102175 88 -0.003738 0.086548 0.033424 89 -0.003971 -0.025598 0.093639 90 -0.021087 0.092532 0.009543 91 0.010493 -0.040031 -0.161582 92 0.004436 0.013254 -0.115620 93 0.001828 -0.057278 -0.188506 94 0.001885 0.012032 -0.119649 95 -0.013159 -0.042082 -0.169950 96 -0.006874 0.017934 -0.112455 97 0.000432 0.035651 0.154008 98 0.001115 0.008099 0.181559 99 -0.001715 0.038239 0.157794 100 -0.004294 0.008053 0.188737 101 0.001825 0.037299 0.158020 102 0.004812 0.007614 0.189304 103 0.001888 -0.009129 0.047241 104 0.001951 -0.029135 0.017661 105 0.001342 -0.011087 0.038769 106 0.000786 -0.028739 0.013739 107 -0.002876 -0.009985 0.039561 108 -0.001524 -0.028043 0.016887 109 -0.001547 -0.169927 -0.163273 110 -0.002893 -0.165411 -0.184595 111 0.001275 -0.169057 -0.163424 112 0.002775 -0.164898 -0.184162 113 -0.000813 -0.168025 -0.164865 114 -0.000820 -0.163692 -0.188990 115 0.002203 0.051774 -0.209429 116 0.000202 0.085256 -0.205038 117 -0.002866 0.051502 -0.208506 118 -0.001907 0.083428 -0.206136 119 0.000345 0.049903 -0.208063 120 -0.000170 0.082908 -0.202508 121 0.000341 0.071904 -0.343891 122 0.000659 0.061003 -0.336908 123 -0.000026 0.073519 -0.337733 124 0.000260 0.061496 -0.333202 125 -0.000433 0.071331 -0.351860 126 -0.000677 0.059662 -0.348269 127 -0.000020 -0.029141 -0.205223 128 0.000201 -0.031110 -0.207027 129 0.000033 -0.029750 -0.210092 130 -0.000039 -0.031490 -0.209258 131 0.000003 -0.028019 -0.196924 132 -0.000230 -0.029502 -0.195422 133 0.223572 0.194585 -0.213684 134 0.329569 0.397700 -0.353674 ---------------------------------------- Tot 0.280169 1.390982 -1.061912 ---------------------------------------- Max 1.110965 Res 0.167378 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.420162 constrained Stress-tensor-Voigt (kbar): -17.37 -15.72 -6.01 0.12 -0.03 0.14 (Free)E + p*V (eV/cell) -118047.2198 Target enthalpy (eV/cell) -118090.3389 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 2.015 0.484 0.034 0.186 0.262 0.135 0.109 0.060 0.150 0.164 0.112 0.068 0.116 0.134 134 2.002 0.479 0.035 0.185 0.261 0.136 0.108 0.060 0.148 0.164 0.112 0.068 0.115 0.133 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.767 1.800 -0.013 1.733 1.800 1.691 -0.095 -0.092 -0.082 0.004 0.005 0.003 0.005 0.009 2 6.788 1.855 -0.034 1.677 1.884 1.674 -0.086 -0.140 -0.072 0.007 0.007 0.005 0.006 0.006 3 6.783 1.845 -0.030 1.602 1.919 1.713 -0.060 -0.145 -0.088 0.006 0.006 0.003 0.006 0.007 4 6.761 1.809 -0.018 1.769 1.752 1.682 -0.093 -0.087 -0.080 0.008 0.006 0.004 0.003 0.005 5 6.787 1.846 -0.031 1.606 1.915 1.717 -0.061 -0.145 -0.089 0.006 0.006 0.004 0.006 0.007 6 6.758 1.808 -0.017 1.769 1.755 1.676 -0.093 -0.088 -0.078 0.009 0.006 0.004 0.003 0.005 7 6.779 1.890 -0.054 1.717 1.796 1.722 -0.107 -0.112 -0.107 0.007 0.006 0.005 0.006 0.009 8 6.798 1.861 -0.039 1.675 1.902 1.677 -0.089 -0.144 -0.075 0.007 0.006 0.004 0.006 0.005 9 6.763 1.799 -0.012 1.724 1.803 1.691 -0.092 -0.093 -0.082 0.004 0.005 0.003 0.005 0.009 10 6.788 1.857 -0.035 1.681 1.879 1.671 -0.086 -0.139 -0.071 0.007 0.007 0.005 0.007 0.006 11 6.792 1.849 -0.033 1.640 1.912 1.698 -0.072 -0.145 -0.085 0.006 0.006 0.004 0.006 0.007 12 6.768 1.765 0.005 1.753 1.747 1.692 -0.077 -0.067 -0.071 0.007 0.005 0.003 0.002 0.005 25 6.789 1.884 -0.051 1.744 1.734 1.759 -0.109 -0.107 -0.100 0.008 0.007 0.007 0.007 0.006 26 6.809 1.860 -0.044 1.734 1.760 1.772 -0.095 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.790 1.885 -0.052 1.744 1.739 1.754 -0.109 -0.108 -0.098 0.008 0.007 0.008 0.006 0.006 28 6.811 1.860 -0.044 1.734 1.761 1.774 -0.095 -0.108 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.810 1.861 -0.043 1.764 1.755 1.746 -0.103 -0.106 -0.096 0.007 0.008 0.006 0.007 0.006 30 6.807 1.860 -0.043 1.731 1.756 1.778 -0.097 -0.106 -0.106 0.006 0.007 0.005 0.008 0.007 31 6.789 1.861 -0.040 1.727 1.769 1.736 -0.094 -0.108 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.760 1.883 -0.048 1.764 1.728 1.699 -0.101 -0.096 -0.099 0.007 0.005 0.006 0.005 0.007 33 6.791 1.861 -0.041 1.727 1.772 1.737 -0.094 -0.109 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.758 1.881 -0.048 1.765 1.729 1.695 -0.101 -0.095 -0.098 0.007 0.005 0.006 0.005 0.007 35 6.787 1.863 -0.041 1.724 1.774 1.728 -0.093 -0.109 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.818 1.889 -0.060 1.797 1.793 1.711 -0.121 -0.114 -0.112 0.007 0.006 0.008 0.005 0.009 49 6.833 1.857 -0.046 1.783 1.739 1.780 -0.108 -0.098 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.765 1.759 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.819 1.856 -0.043 1.772 1.741 1.769 -0.105 -0.101 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.821 1.855 -0.042 1.766 1.758 1.763 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.819 1.856 -0.043 1.771 1.742 1.769 -0.105 -0.101 -0.105 0.007 0.008 0.006 0.008 0.007 54 6.820 1.855 -0.042 1.766 1.758 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.802 1.856 -0.040 1.746 1.752 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.832 1.857 -0.045 1.778 1.750 1.774 -0.108 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.040 1.744 1.752 1.759 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.830 1.857 -0.045 1.777 1.750 1.773 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.752 1.762 1.761 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.807 1.856 -0.041 1.766 1.740 1.758 -0.102 -0.105 -0.100 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.759 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.774 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.225 0.416 0.228 1.977 1.977 1.975 1.989 1.963 0.009 0.006 0.007 0.002 0.005 0.247 0.223 0.202 14 11.178 0.336 0.247 1.970 1.980 1.974 1.975 1.972 0.006 0.004 0.008 0.007 0.006 0.202 0.238 0.253 15 11.223 0.422 0.225 1.977 1.978 1.974 1.990 1.962 0.010 0.006 0.007 0.002 0.005 0.245 0.220 0.201 16 11.186 0.350 0.242 1.972 1.981 1.975 1.975 1.971 0.006 0.004 0.008 0.008 0.006 0.200 0.237 0.252 17 11.161 0.362 0.225 1.977 1.977 1.975 1.983 1.967 0.008 0.007 0.008 0.005 0.007 0.229 0.228 0.202 18 11.201 0.361 0.261 1.970 1.981 1.974 1.973 1.965 0.006 0.004 0.009 0.009 0.006 0.184 0.237 0.259 19 11.194 0.366 0.222 1.973 1.982 1.974 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.234 0.229 0.232 20 11.151 0.147 0.368 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.006 0.242 0.231 0.241 21 11.195 0.366 0.222 1.973 1.982 1.974 1.981 1.972 0.007 0.004 0.007 0.005 0.007 0.233 0.230 0.233 22 11.152 0.147 0.368 1.980 1.979 1.983 1.976 1.977 0.006 0.005 0.004 0.007 0.006 0.241 0.232 0.241 23 11.187 0.377 0.215 1.973 1.982 1.973 1.984 1.971 0.007 0.005 0.007 0.004 0.008 0.230 0.224 0.228 24 11.123 0.446 0.196 1.977 1.985 1.974 1.979 1.970 0.010 0.003 0.003 0.006 0.011 0.204 0.134 0.224 37 11.224 0.359 0.249 1.982 1.980 1.970 1.976 1.976 0.003 0.004 0.007 0.006 0.005 0.227 0.242 0.240 38 11.198 0.381 0.212 1.977 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.235 0.226 0.228 39 11.226 0.394 0.217 1.978 1.980 1.974 1.978 1.978 0.004 0.005 0.007 0.005 0.005 0.228 0.233 0.239 40 11.202 0.384 0.211 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.228 0.227 41 11.223 0.390 0.219 1.977 1.980 1.975 1.978 1.979 0.004 0.005 0.007 0.005 0.005 0.229 0.233 0.238 42 11.201 0.384 0.211 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.237 0.227 0.227 43 11.233 0.432 0.195 1.975 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.215 0.227 0.247 44 11.209 0.349 0.248 1.979 1.976 1.971 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.242 0.239 0.220 45 11.206 0.397 0.204 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.228 0.224 0.237 46 11.225 0.415 0.201 1.979 1.979 1.976 1.980 1.975 0.006 0.006 0.008 0.006 0.006 0.232 0.238 0.218 47 11.233 0.431 0.196 1.975 1.981 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.215 0.227 0.247 48 11.210 0.350 0.247 1.979 1.977 1.972 1.981 1.976 0.006 0.005 0.007 0.005 0.005 0.242 0.240 0.220 61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.232 62 11.154 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.226 0.227 0.230 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.174 0.331 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.233 0.232 65 11.173 0.337 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.173 0.332 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.232 0.232 67 11.173 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.233 0.231 0.224 68 11.175 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.229 0.231 69 11.179 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.225 70 11.175 0.341 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 71 11.177 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 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 0.227 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 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 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 0.227 109 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 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 28. Mean atomic displacement = 0.0316 * Maximum dynamic memory allocated = 447 MB siesta: ============================== Begin CG move = 78 ============================== outcoor: Atomic coordinates (fractional): 0.49320682 0.43452745 0.37934906 2 1 O 0.48543342 0.91557543 0.37935108 2 2 O 0.98245875 0.15794311 0.38156473 2 3 O 1.00268467 0.66146787 0.38289039 2 4 O 0.65588833 0.16054938 0.38210108 2 5 O 0.63361866 0.65968223 0.38323289 2 6 O 0.81795334 0.44822984 0.37723371 2 7 O 0.81696959 0.89651805 0.37958762 2 8 O 0.14142489 0.43436948 0.37971583 2 9 O 0.15111642 0.91659031 0.37965570 2 10 O 0.32007242 0.17871477 0.37985724 2 11 O 0.31690945 0.65831146 0.38930922 2 12 O 0.65511935 0.32029977 0.37335830 3 13 Zn 0.64610704 0.83859105 0.36598945 3 14 Zn 0.97865903 0.31994742 0.37456853 3 15 Zn 0.99024549 0.84024214 0.36616489 3 16 Zn 0.31725554 0.33848740 0.36770271 3 17 Zn 0.31816339 0.85339258 0.36607436 3 18 Zn 0.48346913 0.08671766 0.37009783 3 19 Zn 0.66584165 0.52260125 0.34872150 3 20 Zn 0.15764059 0.08716551 0.36982112 3 21 Zn -0.03016876 0.52156074 0.34871038 3 22 Zn 0.81745674 0.06864929 0.37196587 3 23 Zn 0.81813649 0.61400859 0.39477694 3 24 Zn 0.64907706 0.34805589 0.32767068 2 25 O 0.65156777 0.83791389 0.32379257 2 26 O 0.98387901 0.34669665 0.32802289 2 27 O 0.98325968 0.83764112 0.32376202 2 28 O 0.31752378 0.34113634 0.32440511 2 29 O 0.31824420 0.83045814 0.32349243 2 30 O 0.48214252 0.08836498 0.32432545 2 31 O 0.49404351 0.59059884 0.32762913 2 32 O 0.15362987 0.08744875 0.32407156 2 33 O 0.14047720 0.58818161 0.32714300 2 34 O 0.81740618 0.09200604 0.32501735 2 35 O 0.81688236 0.58188276 0.32167310 2 36 O 0.81706156 0.39934706 0.30736387 3 37 Zn 0.81764063 0.92798999 0.30975340 3 38 Zn 0.15043359 0.41917432 0.30943586 3 39 Zn 0.15204217 0.92207699 0.30979800 3 40 Zn 0.47976924 0.42178317 0.30945656 3 41 Zn 0.48349502 0.92157281 0.30992215 3 42 Zn 0.64916569 0.17017814 0.31066806 3 43 Zn 0.64897903 0.68129025 0.30714042 3 44 Zn 0.31805495 0.17212343 0.30956417 3 45 Zn 0.31680246 0.66801982 0.31009606 3 46 Zn 0.98610819 0.16909062 0.31107039 3 47 Zn 0.98608044 0.68131651 0.30719785 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 0.16288523 0.58827530 0.38220855 1 133 Al 0.47308060 0.58851598 0.38249536 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: 79 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.8686 D Electric field for dipole correction = -0.000000 0.000000 0.001898 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.4594 -118090.6001 -118090.6002 0.0402 -3.9785 Dipole moment in unit cell = 0.0000 -0.0000 -0.9427 D Electric field for dipole correction = -0.000000 0.000000 0.000261 Ry/Bohr/e siesta: 2 -118090.9103 -118090.3191 -118090.3192 0.0562 -4.2079 Dipole moment in unit cell = 0.0000 -0.0000 -5.1038 D Electric field for dipole correction = -0.000000 0.000000 0.001411 Ry/Bohr/e siesta: 3 -118090.4405 -118090.5546 -118090.5581 0.0266 -4.1351 Dipole moment in unit cell = 0.0000 -0.0000 -5.1427 D Electric field for dipole correction = -0.000000 0.000000 0.001421 Ry/Bohr/e siesta: 4 -118090.4389 -118090.5532 -118090.5532 0.0264 -4.1301 Dipole moment in unit cell = 0.0000 -0.0000 -5.5084 D Electric field for dipole correction = -0.000000 0.000000 0.001523 Ry/Bohr/e siesta: 5 -118090.4321 -118090.4299 -118090.4299 0.0070 -4.0352 Dipole moment in unit cell = 0.0000 -0.0000 -5.4603 D Electric field for dipole correction = -0.000000 0.000000 0.001509 Ry/Bohr/e siesta: 6 -118090.4307 -118090.4275 -118090.4276 0.0064 -4.0457 Dipole moment in unit cell = 0.0000 -0.0000 -5.6275 D Electric field for dipole correction = -0.000000 0.000000 0.001555 Ry/Bohr/e siesta: 7 -118090.4253 -118090.4158 -118090.4158 0.0025 -4.0546 Dipole moment in unit cell = 0.0000 -0.0000 -5.6229 D Electric field for dipole correction = -0.000000 0.000000 0.001554 Ry/Bohr/e siesta: 8 -118090.4248 -118090.4162 -118090.4162 0.0017 -4.0599 Dipole moment in unit cell = 0.0000 -0.0000 -5.6339 D Electric field for dipole correction = -0.000000 0.000000 0.001557 Ry/Bohr/e siesta: 9 -118090.4243 -118090.4169 -118090.4169 0.0017 -4.0605 Dipole moment in unit cell = 0.0000 -0.0000 -5.6272 D Electric field for dipole correction = -0.000000 0.000000 0.001555 Ry/Bohr/e siesta: 10 -118090.4243 -118090.4199 -118090.4200 0.0005 -4.0585 Dipole moment in unit cell = 0.0000 -0.0000 -5.6259 D Electric field for dipole correction = -0.000000 0.000000 0.001555 Ry/Bohr/e siesta: 11 -118090.4242 -118090.4203 -118090.4203 0.0005 -4.0588 Dipole moment in unit cell = 0.0000 -0.0000 -5.6307 D Electric field for dipole correction = -0.000000 0.000000 0.001556 Ry/Bohr/e siesta: E_KS(eV) = -118090.4223 siesta: Atomic forces (eV/Ang): 1 -0.123534 0.257166 -0.035029 2 -0.050646 0.076271 -0.046323 3 0.077452 0.101940 0.002731 4 -0.178870 -0.179055 -0.113598 5 -0.040845 -0.087491 0.050951 6 0.135808 0.038780 -0.126540 7 0.022509 0.104483 -0.107527 8 0.166889 -0.070609 0.100827 9 0.149735 0.194041 -0.077898 10 0.098160 0.028634 -0.105602 11 -0.023690 -0.101250 -0.053604 12 0.300742 -0.036022 -0.329601 13 -0.152030 -0.103332 0.275209 14 -0.026803 0.007334 0.092212 15 0.019151 -0.182755 0.005795 16 0.001734 -0.044654 0.087410 17 0.046704 0.092428 -0.092941 18 -0.135775 0.015989 0.062463 19 -0.030584 0.030446 -0.038728 20 0.123312 0.024253 -0.125517 21 0.041075 -0.034325 0.077665 22 -0.192077 0.074444 -0.102206 23 0.100795 0.029670 -0.057138 24 0.068074 0.105707 -0.107151 25 -0.014163 0.005973 -0.047863 26 0.139162 0.048207 -0.255425 27 -0.004414 0.049437 -0.069550 28 -0.029868 0.136807 -0.171875 29 -0.190459 0.060752 0.024160 30 -0.105760 0.184289 0.088261 31 0.222697 0.067290 -0.115352 32 -0.060228 -0.199634 0.111993 33 -0.125267 0.199277 -0.020366 34 0.080168 -0.074719 0.168082 35 -0.051699 0.101953 -0.066713 36 0.082761 -0.291261 0.157472 37 0.069636 0.295170 -0.002903 38 -0.007544 0.090914 0.055946 39 0.421847 0.129859 -0.112853 40 0.002947 -0.066035 -0.039334 41 0.005500 -0.044883 -0.104796 42 -0.007426 0.195908 -0.060481 43 0.052519 0.012633 0.094120 44 0.061942 -0.011203 -0.195385 45 -0.022268 -0.213673 -0.057005 46 0.108566 -0.121198 -0.146998 47 -0.050747 0.143748 0.031135 48 -0.091448 -0.065844 -0.158263 49 0.002019 -0.027640 0.059349 50 -0.003686 -0.072901 0.429891 51 -0.094006 0.165315 0.698204 52 -0.023914 -0.096691 0.393389 53 0.075219 0.187740 0.705135 54 0.028204 -0.092218 0.422925 55 0.038079 0.313927 0.971320 56 0.008070 -0.101134 0.371414 57 -0.046689 0.301868 0.941038 58 -0.018058 -0.118417 0.274542 59 0.005528 0.214415 0.596010 60 -0.004670 -0.262691 1.160017 61 0.001255 0.067728 0.073934 62 -0.008360 0.071035 -0.094784 63 -0.039464 0.042935 0.105201 64 -0.086962 0.036530 -0.210376 65 0.047535 0.052716 0.115726 66 0.102557 0.030002 -0.191304 67 -0.005672 -0.304908 -0.202891 68 0.002664 0.175731 -0.065659 69 0.127839 -0.336295 -0.350829 70 0.032548 0.284779 -0.193538 71 -0.126930 -0.313370 -0.349008 72 -0.032017 0.291658 -0.198303 73 -0.000944 0.010022 -0.036314 74 -0.001194 -0.014783 0.175697 75 0.013514 0.010091 -0.046279 76 0.025926 0.001110 0.104784 77 -0.007985 0.007767 -0.053234 78 -0.019854 -0.001604 0.097034 79 0.000780 0.071857 0.087447 80 0.000335 -0.055744 0.045622 81 -0.012517 0.076460 0.102759 82 -0.010939 -0.062204 0.064091 83 0.012531 0.074783 0.114672 84 0.012263 -0.064529 0.070277 85 0.007293 -0.021712 0.088752 86 0.023924 0.092791 0.005463 87 -0.003134 -0.011314 0.103667 88 -0.003488 0.086847 0.036680 89 -0.006278 -0.024952 0.091896 90 -0.023381 0.092410 0.011020 91 0.010228 -0.038750 -0.161611 92 0.006788 0.013339 -0.114693 93 0.002387 -0.057854 -0.188435 94 0.000930 0.010088 -0.122086 95 -0.013419 -0.040185 -0.170323 96 -0.008262 0.017275 -0.111493 97 0.000489 0.035877 0.153981 98 0.001060 0.008038 0.180582 99 -0.002286 0.038066 0.158165 100 -0.004735 0.008331 0.188870 101 0.002353 0.037250 0.158588 102 0.005302 0.007649 0.189235 103 0.001824 -0.009193 0.047575 104 0.002045 -0.028799 0.018256 105 0.001532 -0.011483 0.038546 106 0.001091 -0.028538 0.013318 107 -0.002979 -0.010271 0.039256 108 -0.001991 -0.027999 0.016706 109 -0.001811 -0.170364 -0.163350 110 -0.003254 -0.165458 -0.184315 111 0.001499 -0.169371 -0.163436 112 0.003216 -0.165006 -0.183929 113 -0.000766 -0.168117 -0.165407 114 -0.000892 -0.163647 -0.189186 115 0.002480 0.052093 -0.209434 116 0.000490 0.085285 -0.205254 117 -0.003119 0.051858 -0.208624 118 -0.002272 0.083445 -0.206177 119 0.000323 0.050203 -0.208063 120 -0.000099 0.082801 -0.202188 121 0.000429 0.071754 -0.344233 122 0.000774 0.060969 -0.337349 123 -0.000036 0.073421 -0.338033 124 0.000272 0.061496 -0.333554 125 -0.000502 0.071180 -0.352195 126 -0.000814 0.059624 -0.348705 127 -0.000006 -0.029107 -0.204809 128 0.000213 -0.031055 -0.206637 129 0.000031 -0.029686 -0.209681 130 -0.000038 -0.031409 -0.208852 131 -0.000011 -0.027985 -0.196513 132 -0.000243 -0.029446 -0.195028 133 -0.133255 -0.059613 -0.291490 134 -0.215827 -0.077263 -0.353300 ---------------------------------------- Tot 0.520823 1.162714 -1.008000 ---------------------------------------- Max 1.160017 Res 0.167585 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.421847 constrained Stress-tensor-Voigt (kbar): -17.72 -15.44 -5.86 -0.14 -0.12 0.01 (Free)E + p*V (eV/cell) -118047.3843 Target enthalpy (eV/cell) -118090.4224 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 2.032 0.487 0.034 0.184 0.266 0.131 0.114 0.059 0.152 0.166 0.115 0.071 0.116 0.137 134 2.032 0.491 0.034 0.185 0.265 0.131 0.113 0.059 0.153 0.165 0.114 0.071 0.116 0.136 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.754 1.795 -0.010 1.713 1.808 1.685 -0.088 -0.095 -0.081 0.004 0.005 0.003 0.005 0.009 2 6.790 1.854 -0.034 1.680 1.885 1.673 -0.086 -0.141 -0.072 0.007 0.007 0.005 0.006 0.006 3 6.783 1.845 -0.030 1.603 1.919 1.712 -0.062 -0.145 -0.087 0.006 0.006 0.003 0.006 0.007 4 6.758 1.807 -0.017 1.764 1.754 1.683 -0.092 -0.087 -0.080 0.008 0.006 0.004 0.003 0.005 5 6.787 1.846 -0.031 1.608 1.914 1.716 -0.061 -0.145 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.764 1.807 -0.018 1.771 1.754 1.685 -0.094 -0.088 -0.081 0.008 0.006 0.004 0.003 0.005 7 6.780 1.891 -0.055 1.719 1.794 1.724 -0.107 -0.112 -0.107 0.007 0.006 0.005 0.006 0.009 8 6.799 1.861 -0.039 1.676 1.901 1.678 -0.089 -0.144 -0.075 0.007 0.006 0.004 0.006 0.005 9 6.754 1.795 -0.010 1.712 1.808 1.686 -0.088 -0.094 -0.081 0.004 0.005 0.003 0.005 0.009 10 6.786 1.856 -0.034 1.681 1.879 1.671 -0.086 -0.140 -0.071 0.007 0.007 0.005 0.006 0.006 11 6.789 1.849 -0.033 1.638 1.909 1.698 -0.071 -0.144 -0.086 0.005 0.006 0.004 0.006 0.007 12 6.773 1.769 0.002 1.750 1.752 1.695 -0.080 -0.068 -0.071 0.007 0.005 0.004 0.002 0.005 25 6.793 1.883 -0.052 1.748 1.739 1.757 -0.110 -0.108 -0.099 0.008 0.007 0.007 0.007 0.006 26 6.813 1.860 -0.045 1.735 1.759 1.776 -0.095 -0.107 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.793 1.885 -0.052 1.746 1.741 1.754 -0.110 -0.108 -0.098 0.008 0.007 0.008 0.007 0.006 28 6.811 1.860 -0.044 1.733 1.760 1.775 -0.094 -0.107 -0.106 0.006 0.008 0.006 0.008 0.007 29 6.806 1.860 -0.042 1.762 1.754 1.743 -0.102 -0.105 -0.095 0.007 0.008 0.005 0.007 0.006 30 6.807 1.859 -0.043 1.729 1.761 1.775 -0.096 -0.107 -0.105 0.006 0.007 0.005 0.008 0.007 31 6.788 1.861 -0.040 1.726 1.768 1.738 -0.094 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.752 1.880 -0.047 1.770 1.709 1.698 -0.101 -0.090 -0.098 0.007 0.005 0.006 0.005 0.007 33 6.793 1.861 -0.041 1.725 1.773 1.739 -0.094 -0.109 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.755 1.880 -0.047 1.769 1.713 1.700 -0.101 -0.091 -0.098 0.007 0.005 0.006 0.005 0.007 35 6.781 1.864 -0.040 1.719 1.771 1.725 -0.092 -0.108 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.814 1.888 -0.059 1.797 1.790 1.707 -0.120 -0.114 -0.111 0.007 0.006 0.008 0.005 0.009 49 6.833 1.857 -0.046 1.782 1.740 1.779 -0.108 -0.098 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.766 1.758 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.819 1.855 -0.042 1.772 1.741 1.770 -0.105 -0.101 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.821 1.855 -0.042 1.766 1.758 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.819 1.856 -0.043 1.771 1.741 1.770 -0.105 -0.101 -0.105 0.007 0.008 0.006 0.008 0.007 54 6.820 1.855 -0.042 1.765 1.759 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.802 1.856 -0.040 1.746 1.752 1.761 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.829 1.857 -0.045 1.777 1.749 1.773 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.040 1.745 1.752 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.830 1.857 -0.045 1.777 1.749 1.774 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.752 1.762 1.761 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.804 1.856 -0.041 1.765 1.740 1.756 -0.102 -0.105 -0.100 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.759 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.774 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.221 0.409 0.230 1.977 1.977 1.975 1.989 1.963 0.009 0.006 0.007 0.002 0.005 0.248 0.223 0.202 14 11.179 0.336 0.248 1.970 1.980 1.974 1.975 1.971 0.006 0.004 0.008 0.007 0.006 0.202 0.238 0.253 15 11.221 0.420 0.225 1.976 1.979 1.974 1.990 1.963 0.010 0.006 0.007 0.002 0.006 0.246 0.219 0.200 16 11.181 0.342 0.244 1.971 1.981 1.974 1.975 1.971 0.006 0.004 0.008 0.007 0.006 0.202 0.237 0.252 17 11.166 0.366 0.225 1.977 1.977 1.975 1.983 1.966 0.009 0.007 0.008 0.005 0.007 0.230 0.229 0.203 18 11.197 0.356 0.261 1.969 1.981 1.974 1.973 1.966 0.007 0.004 0.009 0.009 0.006 0.187 0.237 0.259 19 11.194 0.367 0.221 1.974 1.982 1.974 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.234 0.229 0.232 20 11.149 0.133 0.378 1.980 1.979 1.983 1.975 1.977 0.006 0.005 0.004 0.007 0.006 0.242 0.233 0.242 21 11.196 0.367 0.221 1.973 1.982 1.974 1.981 1.972 0.007 0.004 0.007 0.005 0.007 0.234 0.229 0.233 22 11.153 0.138 0.376 1.979 1.979 1.983 1.975 1.977 0.006 0.005 0.004 0.007 0.006 0.242 0.233 0.242 23 11.184 0.373 0.217 1.973 1.982 1.972 1.984 1.971 0.007 0.005 0.007 0.004 0.008 0.229 0.224 0.229 24 11.121 0.447 0.195 1.977 1.985 1.975 1.979 1.971 0.009 0.003 0.002 0.006 0.011 0.202 0.133 0.224 37 11.222 0.355 0.252 1.982 1.980 1.970 1.976 1.975 0.003 0.004 0.007 0.006 0.005 0.227 0.241 0.239 38 11.201 0.386 0.211 1.977 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.226 0.227 39 11.224 0.390 0.219 1.978 1.980 1.974 1.978 1.979 0.004 0.005 0.007 0.005 0.005 0.227 0.234 0.239 40 11.200 0.382 0.212 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.237 0.227 0.226 41 11.223 0.391 0.218 1.977 1.980 1.974 1.978 1.979 0.004 0.005 0.007 0.005 0.005 0.227 0.233 0.239 42 11.199 0.382 0.212 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.227 0.227 43 11.239 0.439 0.192 1.975 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.215 0.227 0.248 44 11.210 0.350 0.248 1.979 1.976 1.972 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.241 0.240 0.220 45 11.208 0.400 0.203 1.976 1.979 1.977 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.228 0.224 0.238 46 11.224 0.415 0.201 1.979 1.979 1.976 1.980 1.974 0.006 0.006 0.008 0.006 0.006 0.233 0.236 0.218 47 11.236 0.435 0.195 1.975 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.214 0.227 0.248 48 11.208 0.348 0.250 1.979 1.976 1.972 1.981 1.975 0.005 0.005 0.007 0.005 0.004 0.242 0.240 0.219 61 11.177 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.153 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.226 0.226 0.230 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.175 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.233 0.232 65 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.174 0.332 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.233 0.232 67 11.172 0.341 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.233 0.231 0.224 68 11.175 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.229 0.231 69 11.180 0.344 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.234 0.225 70 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 71 11.178 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.225 72 11.176 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 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 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 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 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 0.227 109 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 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 449 MB siesta: ============================== Begin CG move = 79 ============================== outcoor: Atomic coordinates (fractional): 0.49483297 0.43348073 0.37948985 2 1 O 0.48447475 0.91558319 0.37918963 2 2 O 0.98164332 0.15718557 0.38131487 2 3 O 1.00253443 0.66185684 0.38238455 2 4 O 0.65613687 0.16059103 0.38180676 2 5 O 0.63319008 0.65843214 0.38291516 2 6 O 0.81820436 0.44683122 0.37696869 2 7 O 0.81740874 0.89677522 0.37972102 2 8 O 0.14082132 0.43399503 0.37999106 2 9 O 0.15008768 0.91658780 0.37952485 2 10 O 0.31974388 0.17944187 0.37982036 2 11 O 0.31548936 0.66189855 0.38723844 2 12 O 0.65300786 0.32066746 0.37283083 3 13 Zn 0.64698454 0.83961677 0.36582214 3 14 Zn 0.97974514 0.32050420 0.37426811 3 15 Zn 0.98963805 0.83909842 0.36628852 3 16 Zn 0.31729079 0.33905655 0.36770358 3 17 Zn 0.31896405 0.85293999 0.36628170 3 18 Zn 0.48328787 0.08671816 0.36986692 3 19 Zn 0.66649645 0.52332124 0.34887558 3 20 Zn 0.15719008 0.08719731 0.36965253 3 21 Zn -0.03185978 0.52126967 0.34879915 3 22 Zn 0.81727975 0.06845114 0.37210499 3 23 Zn 0.81811524 0.61252401 0.39468030 3 24 Zn 0.64834565 0.34811473 0.32738120 2 25 O 0.65091874 0.83714415 0.32399561 2 26 O 0.98458916 0.34629477 0.32789836 2 27 O 0.98342397 0.83693851 0.32396938 2 28 O 0.31630082 0.34285275 0.32421398 2 29 O 0.31870756 0.83033917 0.32330109 2 30 O 0.48099003 0.08814653 0.32436707 2 31 O 0.49288893 0.59122835 0.32830399 2 32 O 0.15450700 0.08627164 0.32395477 2 33 O 0.14048079 0.58896808 0.32764795 2 34 O 0.81766046 0.09135459 0.32506617 2 35 O 0.81687445 0.58134540 0.32116831 2 36 O 0.81713380 0.39641566 0.30732331 3 37 Zn 0.81722771 0.92722503 0.30962409 3 38 Zn 0.14784364 0.42112239 0.30945065 3 39 Zn 0.15240616 0.92160710 0.30976101 3 40 Zn 0.48112142 0.42115617 0.30945467 3 41 Zn 0.48349345 0.92127732 0.30992223 3 42 Zn 0.64844196 0.17086920 0.31059813 3 43 Zn 0.65017629 0.68177541 0.30741971 3 44 Zn 0.31758384 0.17269423 0.30957833 3 45 Zn 0.31687554 0.66699071 0.31041622 3 46 Zn 0.98709111 0.16906641 0.31100332 3 47 Zn 0.98691006 0.68245600 0.30715760 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 0.16416196 0.58979068 0.38038612 1 133 Al 0.47316333 0.59087221 0.38059424 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: 80 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.9870 D Electric field for dipole correction = -0.000000 0.000000 0.001931 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.4306 -118090.6439 -118090.6440 0.0422 -3.9931 Dipole moment in unit cell = 0.0000 -0.0000 -1.9002 D Electric field for dipole correction = -0.000000 0.000000 0.000525 Ry/Bohr/e siesta: 2 -118090.8188 -118090.3039 -118090.3043 0.0541 -4.2540 Dipole moment in unit cell = 0.0000 -0.0000 -5.3202 D Electric field for dipole correction = -0.000000 0.000000 0.001471 Ry/Bohr/e siesta: 3 -118090.4153 -118090.5672 -118090.5675 0.0245 -4.1465 Dipole moment in unit cell = 0.0000 -0.0000 -5.3776 D Electric field for dipole correction = -0.000000 0.000000 0.001486 Ry/Bohr/e siesta: 4 -118090.4129 -118090.5663 -118090.5663 0.0244 -4.1397 Dipole moment in unit cell = 0.0000 -0.0000 -5.8608 D Electric field for dipole correction = -0.000000 0.000000 0.001620 Ry/Bohr/e siesta: 5 -118090.4029 -118090.4069 -118090.4069 0.0075 -4.0396 Dipole moment in unit cell = 0.0000 -0.0000 -5.8288 D Electric field for dipole correction = -0.000000 0.000000 0.001611 Ry/Bohr/e siesta: 6 -118090.4010 -118090.4031 -118090.4032 0.0065 -4.0485 Dipole moment in unit cell = 0.0000 -0.0000 -5.9276 D Electric field for dipole correction = -0.000000 0.000000 0.001638 Ry/Bohr/e siesta: 7 -118090.3963 -118090.3874 -118090.3874 0.0029 -4.0601 Dipole moment in unit cell = 0.0000 -0.0000 -5.9271 D Electric field for dipole correction = -0.000000 0.000000 0.001638 Ry/Bohr/e siesta: 8 -118090.3954 -118090.3871 -118090.3872 0.0014 -4.0652 Dipole moment in unit cell = 0.0000 -0.0000 -5.9415 D Electric field for dipole correction = -0.000000 0.000000 0.001642 Ry/Bohr/e siesta: 9 -118090.3951 -118090.3871 -118090.3871 0.0017 -4.0643 Dipole moment in unit cell = 0.0000 -0.0000 -5.9337 D Electric field for dipole correction = -0.000000 0.000000 0.001640 Ry/Bohr/e siesta: 10 -118090.3951 -118090.3908 -118090.3909 0.0005 -4.0625 Dipole moment in unit cell = 0.0000 -0.0000 -5.9345 D Electric field for dipole correction = -0.000000 0.000000 0.001640 Ry/Bohr/e siesta: 11 -118090.3951 -118090.3910 -118090.3911 0.0005 -4.0625 Dipole moment in unit cell = 0.0000 -0.0000 -5.9397 D Electric field for dipole correction = -0.000000 0.000000 0.001642 Ry/Bohr/e siesta: E_KS(eV) = -118090.3930 siesta: Atomic forces (eV/Ang): 1 -0.458865 0.863475 -0.105349 2 0.375670 0.131462 -0.015545 3 0.217157 0.405922 -0.054313 4 -0.245767 -0.332735 -0.097501 5 -0.141503 0.031803 0.030051 6 0.559176 0.271347 -0.175762 7 -0.014802 0.243456 -0.112892 8 0.044023 -0.116721 0.128616 9 0.312623 0.545225 -0.191375 10 0.310308 0.025565 -0.170855 11 -0.013031 -0.224016 -0.106874 12 0.880368 -0.120133 -0.287300 13 -0.094934 -0.398559 0.249578 14 -0.072093 -0.056081 0.331636 15 0.102345 -0.623595 0.162011 16 0.016930 0.056590 0.113669 17 0.042421 0.062974 -0.092107 18 -0.616109 -0.048566 -0.031738 19 -0.055243 0.092493 0.088248 20 0.429754 -0.163179 -0.333481 21 0.057823 -0.069957 0.184378 22 -0.490753 0.140948 -0.229135 23 0.096046 0.039205 -0.152858 24 0.116318 0.123820 -0.057232 25 0.064288 -0.044302 0.017638 26 0.210433 0.221710 -0.353933 27 -0.113012 0.034334 -0.027997 28 -0.086482 0.309347 -0.252508 29 -0.138511 0.062335 0.015559 30 -0.146881 0.114372 0.137474 31 0.342346 0.118794 -0.183356 32 0.008155 -0.232104 0.205083 33 -0.207674 0.346418 -0.008692 34 0.086487 -0.088219 0.331548 35 -0.114233 0.164882 -0.201233 36 0.105567 -0.384787 0.273471 37 0.086403 0.150254 -0.052466 38 0.088102 0.123250 0.171930 39 0.757514 -0.143542 -0.203690 40 -0.042049 -0.064245 -0.007749 41 -0.141586 0.084560 -0.127762 42 -0.036781 0.272334 -0.073941 43 0.125735 -0.257067 0.157424 44 -0.043868 -0.220814 -0.455038 45 0.012193 -0.198442 -0.050589 46 0.095003 -0.074823 -0.136637 47 -0.144708 0.002985 0.090431 48 -0.169670 -0.303674 -0.147097 49 0.005570 -0.058330 0.072951 50 -0.008165 -0.089873 0.412632 51 -0.120204 0.196778 0.714076 52 -0.043460 -0.105773 0.363095 53 0.090436 0.200047 0.721198 54 0.051485 -0.086279 0.415640 55 0.036583 0.320601 0.972109 56 -0.005364 -0.093444 0.495508 57 -0.047138 0.305614 0.933621 58 0.001757 -0.121702 0.292055 59 0.007988 0.223276 0.582311 60 -0.011584 -0.290309 1.209020 61 0.004907 0.075791 0.077730 62 -0.021686 0.062970 -0.066435 63 -0.053923 0.035671 0.108371 64 -0.089856 0.052977 -0.207853 65 0.057983 0.047599 0.119705 66 0.122855 0.035147 -0.212735 67 -0.011426 -0.309052 -0.181577 68 0.003861 0.165486 -0.045096 69 0.127417 -0.332508 -0.366820 70 0.050730 0.291950 -0.210367 71 -0.122386 -0.302821 -0.368927 72 -0.053136 0.277761 -0.207562 73 -0.001403 0.008663 -0.028391 74 0.000840 -0.014756 0.179616 75 0.015914 0.011221 -0.046729 76 0.027542 -0.001178 0.101420 77 -0.009923 0.007961 -0.054567 78 -0.022839 -0.001684 0.094296 79 0.000518 0.073500 0.090431 80 0.000469 -0.054691 0.042566 81 -0.011997 0.075193 0.101831 82 -0.014619 -0.062249 0.067861 83 0.011875 0.073309 0.115788 84 0.015679 -0.063007 0.070320 85 0.009986 -0.020341 0.087374 86 0.026023 0.091560 0.003104 87 -0.003369 -0.012181 0.104751 88 -0.003225 0.087213 0.039522 89 -0.008749 -0.024190 0.089514 90 -0.025808 0.092329 0.012024 91 0.009843 -0.037550 -0.162026 92 0.009331 0.013523 -0.114107 93 0.003017 -0.058587 -0.188638 94 -0.000146 0.008064 -0.125168 95 -0.013634 -0.038304 -0.171167 96 -0.009716 0.016610 -0.110866 97 0.000538 0.036079 0.154212 98 0.001006 0.007925 0.179858 99 -0.002878 0.037766 0.158799 100 -0.005170 0.008566 0.189313 101 0.002926 0.037119 0.159437 102 0.005824 0.007665 0.189458 103 0.001761 -0.009221 0.048153 104 0.002220 -0.028479 0.019068 105 0.001692 -0.011896 0.038541 106 0.001436 -0.028314 0.013071 107 -0.003088 -0.010516 0.039153 108 -0.002481 -0.027914 0.016741 109 -0.002077 -0.170668 -0.163514 110 -0.003627 -0.165390 -0.184127 111 0.001713 -0.169546 -0.163521 112 0.003680 -0.165004 -0.183802 113 -0.000719 -0.168053 -0.166091 114 -0.000974 -0.163493 -0.189478 115 0.002767 0.052312 -0.209533 116 0.000798 0.085177 -0.205614 117 -0.003379 0.052106 -0.208849 118 -0.002664 0.083326 -0.206328 119 0.000299 0.050404 -0.208154 120 -0.000012 0.082547 -0.201953 121 0.000527 0.071695 -0.344176 122 0.000877 0.061008 -0.337403 123 -0.000021 0.073382 -0.337914 124 0.000288 0.061574 -0.333488 125 -0.000614 0.071095 -0.352138 126 -0.000962 0.059660 -0.348749 127 0.000010 -0.029136 -0.204812 128 0.000231 -0.031056 -0.206666 129 0.000030 -0.029676 -0.209690 130 -0.000037 -0.031380 -0.208868 131 -0.000026 -0.028014 -0.196520 132 -0.000261 -0.029443 -0.195055 133 -0.569541 -0.433809 -0.365008 134 -0.785070 -0.594938 -0.352533 ---------------------------------------- Tot 0.578511 0.159760 -1.065028 ---------------------------------------- Max 1.209020 Res 0.218773 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.880368 constrained Stress-tensor-Voigt (kbar): -18.16 -15.17 -5.74 -0.40 -0.26 -0.15 (Free)E + p*V (eV/cell) -118047.3005 Target enthalpy (eV/cell) -118090.3931 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 2.052 0.493 0.034 0.182 0.269 0.127 0.119 0.060 0.153 0.167 0.117 0.075 0.116 0.140 134 2.066 0.506 0.032 0.186 0.268 0.125 0.119 0.060 0.157 0.165 0.114 0.076 0.117 0.140 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.739 1.791 -0.007 1.690 1.816 1.679 -0.079 -0.098 -0.080 0.004 0.005 0.003 0.005 0.009 2 6.792 1.853 -0.033 1.683 1.886 1.672 -0.087 -0.141 -0.071 0.007 0.007 0.005 0.007 0.006 3 6.782 1.845 -0.030 1.605 1.919 1.711 -0.063 -0.145 -0.086 0.006 0.006 0.003 0.006 0.007 4 6.754 1.805 -0.016 1.760 1.756 1.683 -0.092 -0.088 -0.080 0.008 0.006 0.004 0.003 0.005 5 6.787 1.846 -0.031 1.610 1.912 1.716 -0.062 -0.145 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.768 1.807 -0.019 1.774 1.752 1.694 -0.095 -0.088 -0.085 0.008 0.006 0.004 0.003 0.005 7 6.781 1.892 -0.055 1.721 1.792 1.725 -0.108 -0.112 -0.108 0.007 0.006 0.006 0.006 0.009 8 6.800 1.861 -0.039 1.677 1.899 1.679 -0.089 -0.144 -0.074 0.007 0.006 0.004 0.006 0.005 9 6.742 1.792 -0.007 1.697 1.812 1.680 -0.082 -0.096 -0.080 0.004 0.005 0.003 0.005 0.009 10 6.785 1.855 -0.033 1.681 1.878 1.671 -0.086 -0.140 -0.072 0.007 0.006 0.005 0.006 0.006 11 6.785 1.850 -0.032 1.637 1.906 1.698 -0.070 -0.144 -0.086 0.005 0.006 0.004 0.006 0.007 12 6.779 1.774 -0.001 1.748 1.759 1.699 -0.083 -0.069 -0.071 0.007 0.006 0.004 0.002 0.005 25 6.799 1.883 -0.053 1.753 1.744 1.754 -0.112 -0.109 -0.098 0.008 0.008 0.007 0.007 0.006 26 6.817 1.861 -0.045 1.736 1.759 1.782 -0.095 -0.107 -0.108 0.006 0.008 0.006 0.009 0.007 27 6.796 1.885 -0.053 1.747 1.744 1.754 -0.111 -0.109 -0.097 0.008 0.008 0.008 0.007 0.006 28 6.811 1.860 -0.044 1.732 1.759 1.776 -0.093 -0.107 -0.107 0.006 0.008 0.006 0.008 0.007 29 6.801 1.859 -0.041 1.759 1.753 1.739 -0.102 -0.105 -0.095 0.006 0.007 0.005 0.007 0.006 30 6.806 1.858 -0.042 1.726 1.765 1.772 -0.095 -0.108 -0.104 0.006 0.007 0.005 0.008 0.007 31 6.787 1.861 -0.040 1.724 1.767 1.739 -0.094 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.744 1.876 -0.044 1.777 1.689 1.698 -0.101 -0.084 -0.097 0.007 0.005 0.006 0.005 0.007 33 6.794 1.861 -0.041 1.723 1.775 1.741 -0.093 -0.109 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.752 1.877 -0.046 1.773 1.699 1.705 -0.101 -0.086 -0.099 0.007 0.005 0.006 0.005 0.007 35 6.773 1.864 -0.039 1.714 1.768 1.722 -0.091 -0.107 -0.089 0.006 0.007 0.006 0.007 0.006 36 6.810 1.887 -0.057 1.796 1.787 1.703 -0.119 -0.112 -0.109 0.007 0.006 0.007 0.005 0.009 49 6.832 1.857 -0.046 1.781 1.741 1.779 -0.108 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.767 1.756 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.818 1.855 -0.042 1.771 1.740 1.770 -0.105 -0.101 -0.105 0.007 0.007 0.006 0.008 0.007 52 6.821 1.855 -0.042 1.766 1.759 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.818 1.856 -0.043 1.771 1.740 1.771 -0.105 -0.101 -0.105 0.007 0.007 0.006 0.008 0.007 54 6.820 1.855 -0.042 1.765 1.759 1.762 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.802 1.856 -0.040 1.746 1.751 1.762 -0.099 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.827 1.857 -0.044 1.775 1.748 1.772 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.040 1.745 1.751 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.829 1.857 -0.045 1.777 1.747 1.774 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.751 1.763 1.760 -0.101 -0.108 -0.101 0.006 0.007 0.006 0.008 0.007 60 6.801 1.856 -0.040 1.763 1.739 1.754 -0.101 -0.105 -0.099 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.759 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.217 0.402 0.233 1.976 1.977 1.975 1.988 1.963 0.009 0.006 0.007 0.002 0.005 0.249 0.222 0.202 14 11.178 0.335 0.250 1.970 1.980 1.974 1.975 1.971 0.006 0.004 0.008 0.008 0.006 0.201 0.237 0.254 15 11.219 0.418 0.225 1.976 1.979 1.974 1.989 1.963 0.010 0.006 0.007 0.002 0.006 0.247 0.218 0.200 16 11.175 0.334 0.247 1.970 1.980 1.974 1.975 1.972 0.006 0.004 0.008 0.007 0.006 0.203 0.236 0.252 17 11.172 0.369 0.225 1.977 1.977 1.975 1.983 1.966 0.009 0.007 0.008 0.005 0.007 0.231 0.229 0.204 18 11.191 0.347 0.263 1.968 1.981 1.974 1.973 1.966 0.007 0.004 0.009 0.009 0.006 0.189 0.237 0.258 19 11.195 0.367 0.220 1.974 1.982 1.974 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.234 0.229 0.233 20 11.149 0.119 0.389 1.979 1.979 1.982 1.975 1.977 0.006 0.006 0.004 0.007 0.006 0.243 0.234 0.243 21 11.197 0.369 0.221 1.973 1.982 1.974 1.981 1.972 0.007 0.004 0.007 0.005 0.007 0.234 0.228 0.233 22 11.154 0.130 0.383 1.979 1.979 1.983 1.975 1.977 0.006 0.006 0.004 0.007 0.006 0.243 0.236 0.242 23 11.180 0.368 0.220 1.972 1.982 1.971 1.984 1.970 0.007 0.005 0.006 0.004 0.008 0.229 0.225 0.229 24 11.119 0.449 0.193 1.977 1.985 1.975 1.980 1.972 0.010 0.003 0.002 0.006 0.011 0.201 0.132 0.223 37 11.219 0.350 0.255 1.982 1.980 1.971 1.976 1.974 0.003 0.004 0.007 0.006 0.005 0.227 0.241 0.239 38 11.205 0.391 0.209 1.977 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.237 0.226 0.226 39 11.222 0.387 0.221 1.977 1.980 1.974 1.978 1.979 0.004 0.005 0.007 0.005 0.005 0.226 0.234 0.240 40 11.198 0.380 0.213 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.005 0.237 0.227 0.226 41 11.222 0.391 0.218 1.977 1.980 1.974 1.978 1.979 0.004 0.005 0.007 0.006 0.005 0.225 0.233 0.240 42 11.197 0.381 0.212 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.227 0.226 43 11.246 0.446 0.189 1.975 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.215 0.227 0.249 44 11.211 0.351 0.249 1.979 1.976 1.972 1.981 1.975 0.006 0.005 0.007 0.005 0.005 0.241 0.240 0.219 45 11.210 0.403 0.201 1.976 1.979 1.977 1.980 1.978 0.005 0.005 0.007 0.005 0.006 0.228 0.224 0.238 46 11.221 0.416 0.201 1.980 1.980 1.976 1.979 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.234 0.217 47 11.239 0.439 0.193 1.975 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.214 0.226 0.249 48 11.207 0.345 0.252 1.979 1.975 1.971 1.981 1.975 0.005 0.006 0.007 0.005 0.004 0.242 0.240 0.218 61 11.176 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 62 11.153 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.226 0.226 0.230 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.176 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.233 0.232 65 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.176 0.333 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.233 0.232 67 11.171 0.341 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.233 0.230 0.223 68 11.174 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.229 0.231 69 11.180 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.234 0.225 70 11.176 0.340 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 71 11.179 0.342 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.234 0.225 72 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 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 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 0.227 109 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 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 451 MB siesta: ============================== Begin CG move = 80 ============================== outcoor: Atomic coordinates (fractional): 0.49369277 0.43421465 0.37939113 2 1 O 0.48514694 0.91557775 0.37930283 2 2 O 0.98221507 0.15771673 0.38149006 2 3 O 1.00263978 0.66158411 0.38273923 2 4 O 0.65596260 0.16056183 0.38201313 2 5 O 0.63349059 0.65930866 0.38313794 2 6 O 0.81802835 0.44781189 0.37715451 2 7 O 0.81710082 0.89659490 0.37962748 2 8 O 0.14124452 0.43425758 0.37979808 2 9 O 0.15080900 0.91658956 0.37961659 2 10 O 0.31997424 0.17893205 0.37984622 2 11 O 0.31648508 0.65938341 0.38869040 2 12 O 0.65448836 0.32040965 0.37320067 3 13 Zn 0.64636927 0.83889757 0.36593945 3 14 Zn 0.97898360 0.32011381 0.37447875 3 15 Zn 0.99006396 0.83990036 0.36620183 3 16 Zn 0.31726607 0.33865748 0.36770297 3 17 Zn 0.31840265 0.85325733 0.36613632 3 18 Zn 0.48341496 0.08671781 0.37002883 3 19 Zn 0.66603733 0.52281641 0.34876754 3 20 Zn 0.15750596 0.08717501 0.36977074 3 21 Zn -0.03067410 0.52147376 0.34873690 3 22 Zn 0.81740385 0.06859007 0.37200744 3 23 Zn 0.81813014 0.61356495 0.39474806 3 24 Zn 0.64885849 0.34807348 0.32758417 2 25 O 0.65137382 0.83768387 0.32385324 2 26 O 0.98409123 0.34657655 0.32798568 2 27 O 0.98330878 0.83743115 0.32382398 2 28 O 0.31715832 0.34164926 0.32434800 2 29 O 0.31838267 0.83042259 0.32343525 2 30 O 0.48179812 0.08829970 0.32433789 2 31 O 0.49369848 0.59078696 0.32783080 2 32 O 0.15389199 0.08709699 0.32403666 2 33 O 0.14047827 0.58841663 0.32729390 2 34 O 0.81748217 0.09181137 0.32503194 2 35 O 0.81688000 0.58172218 0.32152225 2 36 O 0.81708314 0.39847105 0.30735175 3 37 Zn 0.81751723 0.92776139 0.30971476 3 38 Zn 0.14965962 0.41975647 0.30944028 3 39 Zn 0.15215094 0.92193657 0.30978695 3 40 Zn 0.48017332 0.42159580 0.30945599 3 41 Zn 0.48349455 0.92148451 0.30992218 3 42 Zn 0.64894941 0.17038466 0.31064717 3 43 Zn 0.64933681 0.68143523 0.30722388 3 44 Zn 0.31791417 0.17229401 0.30956840 3 45 Zn 0.31682430 0.66771229 0.31019174 3 46 Zn 0.98640192 0.16908339 0.31105035 3 47 Zn 0.98632836 0.68165703 0.30718582 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 0.16326676 0.58872815 0.38166394 1 133 Al 0.47310532 0.58922011 0.38192724 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: 81 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.3740 D Electric field for dipole correction = -0.000000 0.000000 0.001209 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.4817 -118090.1765 -118090.1765 0.0302 -4.1752 Dipole moment in unit cell = 0.0000 -0.0000 -10.8233 D Electric field for dipole correction = -0.000000 0.000000 0.002992 Ry/Bohr/e siesta: 2 -118091.0213 -118090.2333 -118090.2333 0.1018 -3.5394 Dipole moment in unit cell = 0.0000 -0.0000 -5.3016 D Electric field for dipole correction = -0.000000 0.000000 0.001465 Ry/Bohr/e siesta: 3 -118090.4411 -118090.2114 -118090.2297 0.0231 -4.0812 Dipole moment in unit cell = 0.0000 -0.0000 -5.8879 D Electric field for dipole correction = -0.000000 0.000000 0.001627 Ry/Bohr/e siesta: 4 -118090.4323 -118090.2315 -118090.2315 0.0191 -4.0260 Dipole moment in unit cell = 0.0000 -0.0000 -5.7606 D Electric field for dipole correction = -0.000000 0.000000 0.001592 Ry/Bohr/e siesta: 5 -118090.4298 -118090.2796 -118090.2797 0.0147 -4.0526 Dipole moment in unit cell = 0.0000 -0.0000 -5.8143 D Electric field for dipole correction = -0.000000 0.000000 0.001607 Ry/Bohr/e siesta: 6 -118090.4323 -118090.3859 -118090.3859 0.0056 -4.0773 Dipole moment in unit cell = 0.0000 -0.0000 -5.7039 D Electric field for dipole correction = -0.000000 0.000000 0.001577 Ry/Bohr/e siesta: 7 -118090.4299 -118090.4149 -118090.4150 0.0018 -4.0710 Dipole moment in unit cell = 0.0000 -0.0000 -5.7104 D Electric field for dipole correction = -0.000000 0.000000 0.001578 Ry/Bohr/e siesta: 8 -118090.4296 -118090.4169 -118090.4169 0.0021 -4.0651 Dipole moment in unit cell = 0.0000 -0.0000 -5.7128 D Electric field for dipole correction = -0.000000 0.000000 0.001579 Ry/Bohr/e siesta: 9 -118090.4290 -118090.4245 -118090.4245 0.0013 -4.0593 Dipole moment in unit cell = 0.0000 -0.0000 -5.7155 D Electric field for dipole correction = -0.000000 0.000000 0.001580 Ry/Bohr/e siesta: 10 -118090.4289 -118090.4245 -118090.4245 0.0013 -4.0590 Dipole moment in unit cell = 0.0000 -0.0000 -5.7231 D Electric field for dipole correction = -0.000000 0.000000 0.001582 Ry/Bohr/e siesta: 11 -118090.4288 -118090.4265 -118090.4265 0.0003 -4.0599 Dipole moment in unit cell = 0.0000 -0.0000 -5.7201 D Electric field for dipole correction = -0.000000 0.000000 0.001581 Ry/Bohr/e siesta: E_KS(eV) = -118090.4272 siesta: Atomic forces (eV/Ang): 1 -0.223615 0.438051 -0.049478 2 0.073953 0.090314 -0.037759 3 0.120995 0.197766 -0.010142 4 -0.200992 -0.223884 -0.113555 5 -0.070230 -0.050751 0.047688 6 0.261131 0.114017 -0.146814 7 0.009742 0.149437 -0.107920 8 0.131145 -0.083285 0.110038 9 0.198065 0.293127 -0.106603 10 0.160752 0.026331 -0.125320 11 -0.019692 -0.137053 -0.069034 12 0.468749 -0.051823 -0.307051 13 -0.164870 -0.189070 0.289243 14 -0.038880 -0.018616 0.162394 15 0.042522 -0.327234 0.036774 16 0.003888 -0.020536 0.088587 17 0.043146 0.083794 -0.092024 18 -0.279982 -0.003147 0.026458 19 -0.040355 0.047708 -0.006419 20 0.214942 -0.028070 -0.187263 21 0.049075 -0.047860 0.110791 22 -0.283889 0.096827 -0.140533 23 0.100033 0.029706 -0.087324 24 0.082120 0.123993 -0.094579 25 0.008598 -0.007737 -0.027527 26 0.161067 0.099823 -0.284870 27 -0.036595 0.045645 -0.057229 28 -0.046872 0.187507 -0.195939 29 -0.175243 0.059160 0.019728 30 -0.117834 0.163001 0.105729 31 0.260652 0.082931 -0.135921 32 -0.036255 -0.210332 0.141228 33 -0.150980 0.243315 -0.018012 34 0.078975 -0.080137 0.222834 35 -0.070723 0.121316 -0.107139 36 0.090543 -0.321563 0.197363 37 0.081113 0.237338 -0.025183 38 0.018420 0.099641 0.084358 39 0.551606 0.073827 -0.139676 40 -0.012773 -0.060843 -0.027265 41 -0.029390 -0.011438 -0.106936 42 -0.013174 0.220038 -0.064762 43 0.078870 -0.064657 0.117001 44 0.034805 -0.075925 -0.272758 45 -0.014656 -0.210005 -0.055089 46 0.102769 -0.096820 -0.149402 47 -0.082132 0.104250 0.045521 48 -0.118209 -0.146821 -0.149334 49 0.002898 -0.036493 0.064591 50 -0.005051 -0.078096 0.424540 51 -0.101934 0.174586 0.703563 52 -0.029628 -0.099181 0.384444 53 0.080118 0.191161 0.711037 54 0.035069 -0.090501 0.420919 55 0.037671 0.316335 0.971769 56 0.004413 -0.099293 0.410504 57 -0.046752 0.303285 0.939113 58 -0.012714 -0.119752 0.280129 59 0.006258 0.217368 0.592338 60 -0.006609 -0.271184 1.175155 61 0.002351 0.070010 0.075039 62 -0.012236 0.068788 -0.086825 63 -0.043799 0.040690 0.105875 64 -0.087928 0.041710 -0.209928 65 0.050689 0.051067 0.116528 66 0.108733 0.031862 -0.198318 67 -0.007511 -0.306244 -0.196917 68 0.002969 0.172686 -0.059660 69 0.127677 -0.335365 -0.356390 70 0.038154 0.287083 -0.198816 71 -0.125571 -0.310452 -0.355675 72 -0.038463 0.287779 -0.201395 73 -0.001126 0.009576 -0.033461 74 -0.000598 -0.014780 0.177418 75 0.014355 0.010426 -0.046184 76 0.026401 0.000384 0.104229 77 -0.008649 0.007772 -0.053455 78 -0.020765 -0.001685 0.096568 79 0.000716 0.072481 0.088743 80 0.000402 -0.055466 0.044926 81 -0.012366 0.076116 0.102743 82 -0.012133 -0.062198 0.065551 83 0.012325 0.074410 0.115316 84 0.013367 -0.064045 0.070648 85 0.008130 -0.021299 0.088057 86 0.024567 0.092425 0.004469 87 -0.003205 -0.011632 0.103766 88 -0.003412 0.086973 0.037292 89 -0.007050 -0.024726 0.090869 90 -0.024127 0.092391 0.011000 91 0.010100 -0.038407 -0.161946 92 0.007592 0.013416 -0.114693 93 0.002571 -0.058074 -0.188735 94 0.000611 0.009479 -0.123274 95 -0.013471 -0.039628 -0.170812 96 -0.008742 0.017089 -0.111497 97 0.000510 0.035920 0.154178 98 0.001041 0.007993 0.180545 99 -0.002473 0.037942 0.158525 100 -0.004859 0.008401 0.189175 101 0.002538 0.037185 0.159005 102 0.005482 0.007660 0.189466 103 0.001809 -0.009222 0.047894 104 0.002087 -0.028736 0.018634 105 0.001569 -0.011618 0.038681 106 0.001201 -0.028483 0.013369 107 -0.003014 -0.010365 0.039369 108 -0.002134 -0.027974 0.016875 109 -0.001878 -0.170328 -0.163508 110 -0.003367 -0.165311 -0.184366 111 0.001553 -0.169292 -0.163570 112 0.003351 -0.164880 -0.184013 113 -0.000753 -0.167968 -0.165738 114 -0.000916 -0.163479 -0.189371 115 0.002563 0.052043 -0.209579 116 0.000585 0.085131 -0.205480 117 -0.003193 0.051817 -0.208809 118 -0.002393 0.083291 -0.206333 119 0.000314 0.050153 -0.208187 120 -0.000067 0.082601 -0.202226 121 0.000451 0.071858 -0.343532 122 0.000806 0.061101 -0.336691 123 -0.000032 0.073536 -0.337320 124 0.000271 0.061658 -0.332854 125 -0.000521 0.071273 -0.351492 126 -0.000853 0.059767 -0.348044 127 -0.000001 -0.029223 -0.205603 128 0.000221 -0.031160 -0.207436 129 0.000031 -0.029786 -0.210480 130 -0.000039 -0.031504 -0.209649 131 -0.000015 -0.028102 -0.197308 132 -0.000250 -0.029549 -0.195827 133 -0.258679 -0.163386 -0.307206 134 -0.386596 -0.232502 -0.341432 ---------------------------------------- Tot 0.538983 0.886560 -0.994307 ---------------------------------------- Max 1.175155 Res 0.178301 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.551606 constrained Stress-tensor-Voigt (kbar): -17.85 -15.35 -5.84 -0.23 -0.15 -0.04 (Free)E + p*V (eV/cell) -118047.3730 Target enthalpy (eV/cell) -118090.4272 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 0.489 0.034 0.183 0.267 0.130 0.115 0.059 0.152 0.166 0.116 0.072 0.116 0.138 134 2.042 0.495 0.033 0.185 0.266 0.129 0.115 0.059 0.154 0.165 0.114 0.073 0.116 0.138 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.749 1.794 -0.009 1.706 1.810 1.683 -0.086 -0.095 -0.081 0.004 0.005 0.003 0.005 0.009 2 6.790 1.853 -0.033 1.681 1.885 1.673 -0.086 -0.141 -0.071 0.007 0.007 0.005 0.006 0.006 3 6.783 1.845 -0.030 1.604 1.919 1.712 -0.062 -0.145 -0.087 0.006 0.006 0.003 0.006 0.007 4 6.757 1.806 -0.017 1.763 1.755 1.683 -0.092 -0.088 -0.080 0.008 0.006 0.004 0.003 0.005 5 6.787 1.846 -0.031 1.608 1.913 1.716 -0.062 -0.145 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.765 1.807 -0.018 1.772 1.754 1.688 -0.094 -0.088 -0.082 0.008 0.006 0.004 0.003 0.005 7 6.780 1.891 -0.055 1.720 1.794 1.724 -0.107 -0.112 -0.107 0.007 0.006 0.006 0.006 0.009 8 6.799 1.861 -0.039 1.677 1.901 1.678 -0.089 -0.144 -0.074 0.007 0.006 0.004 0.006 0.005 9 6.751 1.794 -0.009 1.708 1.809 1.684 -0.086 -0.095 -0.081 0.004 0.005 0.003 0.005 0.009 10 6.786 1.855 -0.034 1.681 1.879 1.671 -0.086 -0.140 -0.071 0.007 0.007 0.005 0.006 0.006 11 6.788 1.849 -0.033 1.638 1.908 1.698 -0.071 -0.144 -0.086 0.005 0.006 0.004 0.006 0.007 12 6.774 1.771 0.001 1.750 1.753 1.696 -0.080 -0.068 -0.071 0.007 0.005 0.004 0.002 0.005 25 6.795 1.883 -0.052 1.750 1.741 1.756 -0.111 -0.108 -0.099 0.008 0.007 0.007 0.007 0.006 26 6.814 1.860 -0.045 1.736 1.759 1.778 -0.095 -0.107 -0.107 0.006 0.008 0.006 0.008 0.007 27 6.794 1.885 -0.053 1.746 1.742 1.754 -0.110 -0.108 -0.098 0.008 0.007 0.008 0.007 0.006 28 6.811 1.860 -0.044 1.733 1.760 1.775 -0.094 -0.107 -0.106 0.006 0.008 0.006 0.008 0.007 29 6.804 1.859 -0.042 1.761 1.754 1.742 -0.102 -0.105 -0.095 0.006 0.008 0.005 0.007 0.006 30 6.806 1.859 -0.042 1.728 1.762 1.774 -0.096 -0.107 -0.105 0.006 0.007 0.005 0.008 0.007 31 6.788 1.861 -0.040 1.725 1.768 1.738 -0.094 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.749 1.879 -0.046 1.772 1.703 1.698 -0.101 -0.088 -0.097 0.007 0.005 0.006 0.005 0.007 33 6.793 1.861 -0.041 1.725 1.774 1.740 -0.094 -0.109 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.754 1.879 -0.047 1.770 1.709 1.701 -0.101 -0.089 -0.098 0.007 0.005 0.006 0.005 0.007 35 6.778 1.864 -0.040 1.717 1.770 1.724 -0.092 -0.108 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.813 1.888 -0.058 1.796 1.789 1.706 -0.120 -0.113 -0.110 0.007 0.006 0.008 0.005 0.009 49 6.833 1.857 -0.046 1.782 1.740 1.779 -0.108 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.766 1.757 1.764 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.818 1.855 -0.042 1.772 1.741 1.770 -0.105 -0.101 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.821 1.855 -0.042 1.766 1.758 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.819 1.856 -0.043 1.771 1.741 1.770 -0.105 -0.101 -0.105 0.007 0.007 0.006 0.008 0.007 54 6.820 1.855 -0.042 1.765 1.759 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.802 1.856 -0.040 1.746 1.752 1.761 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.828 1.857 -0.044 1.776 1.749 1.772 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.040 1.745 1.752 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.830 1.857 -0.045 1.777 1.748 1.774 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.752 1.762 1.761 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.803 1.856 -0.040 1.764 1.739 1.756 -0.101 -0.105 -0.099 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.759 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.774 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.220 0.407 0.231 1.977 1.977 1.975 1.989 1.963 0.009 0.006 0.007 0.002 0.005 0.248 0.223 0.202 14 11.179 0.336 0.248 1.970 1.980 1.974 1.975 1.971 0.006 0.004 0.008 0.007 0.006 0.201 0.238 0.253 15 11.221 0.419 0.225 1.976 1.979 1.974 1.990 1.963 0.010 0.006 0.007 0.002 0.006 0.246 0.218 0.200 16 11.179 0.340 0.245 1.971 1.980 1.974 1.975 1.971 0.006 0.004 0.008 0.007 0.006 0.202 0.237 0.252 17 11.167 0.367 0.225 1.977 1.977 1.975 1.983 1.966 0.009 0.007 0.008 0.005 0.007 0.230 0.229 0.203 18 11.196 0.353 0.262 1.969 1.981 1.974 1.973 1.966 0.007 0.004 0.009 0.009 0.006 0.188 0.237 0.259 19 11.195 0.367 0.221 1.974 1.982 1.974 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.234 0.229 0.232 20 11.149 0.129 0.381 1.980 1.979 1.983 1.975 1.977 0.006 0.006 0.004 0.007 0.006 0.242 0.233 0.242 21 11.196 0.368 0.221 1.973 1.982 1.974 1.981 1.972 0.007 0.004 0.007 0.005 0.007 0.234 0.229 0.233 22 11.153 0.135 0.378 1.979 1.979 1.983 1.975 1.977 0.006 0.006 0.004 0.007 0.006 0.242 0.234 0.242 23 11.182 0.371 0.218 1.973 1.982 1.972 1.984 1.970 0.007 0.005 0.007 0.004 0.008 0.229 0.225 0.229 24 11.120 0.447 0.194 1.977 1.985 1.975 1.980 1.971 0.010 0.003 0.002 0.006 0.011 0.202 0.133 0.223 37 11.221 0.353 0.253 1.982 1.980 1.970 1.976 1.975 0.003 0.004 0.007 0.006 0.005 0.227 0.241 0.239 38 11.202 0.388 0.210 1.977 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.237 0.226 0.226 39 11.223 0.389 0.219 1.978 1.980 1.974 1.978 1.979 0.004 0.005 0.007 0.005 0.005 0.227 0.234 0.240 40 11.199 0.381 0.212 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.005 0.237 0.227 0.226 41 11.222 0.391 0.218 1.977 1.980 1.974 1.978 1.979 0.004 0.005 0.007 0.005 0.005 0.227 0.233 0.239 42 11.198 0.382 0.212 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.227 0.227 43 11.241 0.441 0.191 1.975 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.215 0.227 0.248 44 11.210 0.350 0.248 1.979 1.976 1.972 1.981 1.975 0.005 0.005 0.007 0.005 0.005 0.241 0.240 0.219 45 11.209 0.401 0.202 1.976 1.979 1.977 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.228 0.224 0.238 46 11.223 0.415 0.201 1.979 1.979 1.976 1.979 1.974 0.006 0.006 0.008 0.006 0.006 0.233 0.236 0.217 47 11.237 0.436 0.194 1.975 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.214 0.226 0.248 48 11.208 0.347 0.250 1.979 1.976 1.972 1.981 1.975 0.005 0.005 0.007 0.005 0.004 0.242 0.240 0.219 61 11.177 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.153 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.226 0.226 0.230 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.175 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.233 0.232 65 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.175 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.233 0.232 67 11.171 0.341 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.233 0.230 0.224 68 11.175 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.229 0.231 69 11.180 0.344 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.234 0.225 70 11.176 0.340 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 71 11.178 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.234 0.225 72 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 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 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 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 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 0.227 109 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 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 29. Mean atomic displacement = 0.0324 * Maximum dynamic memory allocated = 452 MB siesta: ============================== Begin CG move = 81 ============================== outcoor: Atomic coordinates (fractional): 0.49428480 0.43472767 0.37947798 2 1 O 0.48457812 0.91588167 0.37913079 2 2 O 0.98195186 0.15769576 0.38126084 2 3 O 1.00174330 0.66119251 0.38220382 2 4 O 0.65591617 0.16043183 0.38178884 2 5 O 0.63410244 0.65857570 0.38274376 2 6 O 0.81828783 0.44706377 0.37683687 2 7 O 0.81798810 0.89654891 0.37983009 2 8 O 0.14146177 0.43488979 0.37996027 2 9 O 0.15050772 0.91667394 0.37940453 2 10 O 0.31960827 0.17912573 0.37976060 2 11 O 0.31700663 0.66239221 0.38661962 2 12 O 0.65199081 0.32011369 0.37295497 3 13 Zn 0.64699934 0.83974545 0.36591569 3 14 Zn 0.98010771 0.31953102 0.37424070 3 15 Zn 0.98954036 0.83881913 0.36637933 3 16 Zn 0.31746117 0.33943752 0.36763318 3 17 Zn 0.31804899 0.85284585 0.36634038 3 18 Zn 0.48310105 0.08687516 0.36981925 3 19 Zn 0.66743397 0.52336222 0.34876052 3 20 Zn 0.15729305 0.08704578 0.36970627 3 21 Zn -0.03325099 0.52153424 0.34870782 3 22 Zn 0.81762687 0.06851215 0.37206379 3 23 Zn 0.81842317 0.61265697 0.39458988 3 24 Zn 0.64824290 0.34810018 0.32730649 2 25 O 0.65141027 0.83732995 0.32381477 2 26 O 0.98458166 0.34637049 0.32783142 2 27 O 0.98327638 0.83742513 0.32385752 2 28 O 0.31540888 0.34336509 0.32419372 2 29 O 0.31834584 0.83085324 0.32334674 2 30 O 0.48176655 0.08837884 0.32427056 2 31 O 0.49253749 0.59065312 0.32853722 2 32 O 0.15409600 0.08685396 0.32391933 2 33 O 0.14078138 0.58885012 0.32791230 2 34 O 0.81743895 0.09163298 0.32499305 2 35 O 0.81721684 0.58018831 0.32122619 2 36 O 0.81745522 0.39665354 0.30729649 3 37 Zn 0.81722122 0.92741112 0.30966484 3 38 Zn 0.14945899 0.42172586 0.30934629 3 39 Zn 0.15242504 0.92132000 0.30973326 3 40 Zn 0.48126014 0.42100247 0.30937232 3 41 Zn 0.48344313 0.92194631 0.30987259 3 42 Zn 0.64860750 0.17078449 0.31067490 3 43 Zn 0.65053012 0.68161552 0.30726227 3 44 Zn 0.31744097 0.17210921 0.30953871 3 45 Zn 0.31727936 0.66648175 0.31036093 3 46 Zn 0.98696117 0.16940480 0.31102581 3 47 Zn 0.98661472 0.68218408 0.30703564 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 0.16341594 0.58953387 0.37981316 1 133 Al 0.47171046 0.59054374 0.37998047 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: 82 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -7.4001 D Electric field for dipole correction = -0.000000 0.000000 0.002045 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.5848 -118090.8318 -118090.8318 0.0383 -3.9756 Dipole moment in unit cell = 0.0000 -0.0000 -0.8599 D Electric field for dipole correction = -0.000000 0.000000 0.000238 Ry/Bohr/e siesta: 2 -118091.1251 -118090.4304 -118090.4308 0.0585 -4.2362 Dipole moment in unit cell = 0.0000 -0.0000 -5.6022 D Electric field for dipole correction = -0.000000 0.000000 0.001548 Ry/Bohr/e siesta: 3 -118090.5650 -118090.7607 -118090.7725 0.0246 -4.1359 Dipole moment in unit cell = 0.0000 -0.0000 -5.5924 D Electric field for dipole correction = -0.000000 0.000000 0.001546 Ry/Bohr/e siesta: 4 -118090.5647 -118090.7568 -118090.7568 0.0242 -4.1359 Dipole moment in unit cell = 0.0000 -0.0000 -5.9070 D Electric field for dipole correction = -0.000000 0.000000 0.001633 Ry/Bohr/e siesta: 5 -118090.5588 -118090.5647 -118090.5647 0.0077 -4.0485 Dipole moment in unit cell = 0.0000 -0.0000 -5.9607 D Electric field for dipole correction = -0.000000 0.000000 0.001648 Ry/Bohr/e siesta: 6 -118090.5556 -118090.5630 -118090.5631 0.0060 -4.0494 Dipole moment in unit cell = 0.0000 -0.0000 -6.0747 D Electric field for dipole correction = -0.000000 0.000000 0.001679 Ry/Bohr/e siesta: 7 -118090.5510 -118090.5415 -118090.5415 0.0025 -4.0607 Dipole moment in unit cell = 0.0000 -0.0000 -6.0572 D Electric field for dipole correction = -0.000000 0.000000 0.001674 Ry/Bohr/e siesta: 8 -118090.5504 -118090.5429 -118090.5429 0.0012 -4.0701 Dipole moment in unit cell = 0.0000 -0.0000 -6.0777 D Electric field for dipole correction = -0.000000 0.000000 0.001680 Ry/Bohr/e siesta: 9 -118090.5500 -118090.5422 -118090.5422 0.0016 -4.0687 Dipole moment in unit cell = 0.0000 -0.0000 -6.0697 D Electric field for dipole correction = -0.000000 0.000000 0.001678 Ry/Bohr/e siesta: 10 -118090.5500 -118090.5456 -118090.5456 0.0004 -4.0667 Dipole moment in unit cell = 0.0000 -0.0000 -6.0697 D Electric field for dipole correction = -0.000000 0.000000 0.001678 Ry/Bohr/e siesta: E_KS(eV) = -118090.5457 siesta: Atomic forces (eV/Ang): 1 -0.367470 0.477220 -0.139817 2 0.266599 0.112630 -0.069408 3 0.181516 0.140358 -0.013191 4 -0.124151 -0.222282 -0.111460 5 -0.088682 -0.046155 0.047550 6 0.197615 0.113406 -0.260965 7 -0.019831 0.131446 -0.106240 8 -0.060678 -0.039995 0.106957 9 0.201683 0.224206 -0.200876 10 0.084656 0.047287 -0.114694 11 0.004665 -0.065653 -0.126772 12 0.074591 -0.151377 -0.283698 13 -0.056737 -0.110657 0.255892 14 -0.032671 -0.099145 0.255829 15 0.139868 -0.066189 0.084300 16 0.078742 0.092835 0.057127 17 0.009136 -0.042722 -0.017828 18 -0.246503 -0.105770 -0.047713 19 -0.048133 0.022963 0.101910 20 0.437506 -0.209569 -0.155010 21 0.056245 -0.030692 0.124835 22 -0.505622 -0.006172 -0.148826 23 0.043428 -0.002657 -0.128577 24 -0.034324 0.117795 0.041939 25 0.061804 -0.042031 0.029043 26 0.132931 0.148079 -0.266181 27 -0.014093 0.074078 -0.049863 28 -0.071549 0.154090 -0.207499 29 0.064103 -0.038601 0.010374 30 -0.073667 -0.025688 0.062969 31 0.234004 0.132547 -0.145608 32 0.034980 -0.170313 0.144781 33 -0.177733 0.229545 -0.007132 34 0.062436 -0.015266 0.308968 35 -0.060448 0.143302 -0.156866 36 0.049867 -0.199661 0.105845 37 0.039144 0.082753 -0.032377 38 0.095155 0.149907 0.122177 39 0.482437 -0.237679 -0.097146 40 -0.052762 0.060316 0.018003 41 -0.157403 0.061869 -0.036686 42 -0.029343 0.094210 -0.032857 43 0.148883 -0.175261 0.116741 44 -0.096605 -0.169513 -0.275085 45 0.036219 -0.074808 -0.010998 46 0.057553 0.003462 -0.083521 47 -0.161865 0.028249 0.076563 48 -0.136044 -0.202472 0.007962 49 0.001152 -0.036933 0.035626 50 -0.006835 -0.098252 0.396929 51 -0.111942 0.218439 0.676572 52 -0.038531 -0.111647 0.339710 53 0.083149 0.214361 0.700882 54 0.045038 -0.091949 0.391672 55 0.032802 0.323718 0.957204 56 -0.005429 -0.114591 0.462766 57 -0.045755 0.310531 0.914425 58 0.001946 -0.137798 0.262259 59 0.010464 0.226766 0.574339 60 -0.008609 -0.302876 1.217412 61 0.003709 0.077854 0.088433 62 -0.019898 0.041754 -0.086717 63 -0.040514 0.042627 0.108574 64 -0.094027 0.045093 -0.225176 65 0.045451 0.049216 0.125443 66 0.125060 0.027598 -0.231397 67 -0.011826 -0.319774 -0.189497 68 0.002320 0.181513 -0.043534 69 0.120296 -0.347312 -0.358104 70 0.044451 0.318879 -0.207686 71 -0.111598 -0.322103 -0.363639 72 -0.045284 0.305765 -0.204049 73 -0.001198 0.007556 -0.038049 74 0.000691 -0.011188 0.185622 75 0.013771 0.010097 -0.051164 76 0.027706 0.000478 0.109314 77 -0.007962 0.007291 -0.058624 78 -0.022794 0.000439 0.101207 79 0.000698 0.076443 0.092903 80 0.000845 -0.059318 0.043977 81 -0.009983 0.079935 0.099893 82 -0.013327 -0.067950 0.068055 83 0.010026 0.078308 0.113115 84 0.013968 -0.068836 0.071892 85 0.008023 -0.022984 0.091052 86 0.025624 0.094694 -0.001096 87 -0.003229 -0.015498 0.105361 88 -0.003608 0.090121 0.035780 89 -0.006915 -0.026652 0.093768 90 -0.025046 0.095134 0.007291 91 0.008207 -0.040946 -0.163657 92 0.008665 0.016320 -0.113338 93 0.002842 -0.062534 -0.188654 94 0.000281 0.012769 -0.122933 95 -0.011873 -0.042169 -0.173010 96 -0.009468 0.019726 -0.110457 97 0.000519 0.036860 0.153468 98 0.001092 0.007305 0.181647 99 -0.002456 0.038438 0.157229 100 -0.005049 0.007896 0.190616 101 0.002530 0.037746 0.157805 102 0.005642 0.007044 0.190996 103 0.001756 -0.008212 0.048506 104 0.002134 -0.029707 0.018380 105 0.001339 -0.010892 0.039351 106 0.001289 -0.029296 0.012873 107 -0.002745 -0.009593 0.039943 108 -0.002275 -0.028857 0.016526 109 -0.001747 -0.170348 -0.162928 110 -0.003510 -0.165653 -0.185250 111 0.001402 -0.169257 -0.162974 112 0.003473 -0.165253 -0.184834 113 -0.000736 -0.167858 -0.165108 114 -0.000895 -0.163880 -0.190462 115 0.002584 0.051196 -0.209493 116 0.000603 0.086271 -0.205678 117 -0.003178 0.050966 -0.208769 118 -0.002437 0.084480 -0.206497 119 0.000285 0.049435 -0.208504 120 -0.000036 0.083671 -0.202207 121 0.000429 0.072117 -0.344008 122 0.000836 0.060716 -0.336799 123 -0.000020 0.073837 -0.337824 124 0.000277 0.061252 -0.332948 125 -0.000500 0.071515 -0.351968 126 -0.000882 0.059389 -0.348149 127 -0.000003 -0.029132 -0.205290 128 0.000227 -0.031179 -0.207079 129 0.000031 -0.029686 -0.210172 130 -0.000042 -0.031522 -0.209291 131 -0.000013 -0.028013 -0.196998 132 -0.000253 -0.029567 -0.195472 133 -0.083249 -0.023034 -0.306188 134 -0.055600 -0.305854 -0.405832 ---------------------------------------- Tot 0.501813 0.277684 -0.779820 ---------------------------------------- Max 1.217412 Res 0.177856 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.505622 constrained Stress-tensor-Voigt (kbar): -18.26 -15.42 -5.79 -0.02 -0.16 -0.05 (Free)E + p*V (eV/cell) -118047.0129 Target enthalpy (eV/cell) -118090.5457 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 2.062 0.497 0.033 0.181 0.270 0.126 0.119 0.060 0.157 0.169 0.119 0.076 0.115 0.140 134 2.063 0.499 0.033 0.184 0.269 0.125 0.118 0.060 0.157 0.167 0.117 0.077 0.117 0.140 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.745 1.791 -0.007 1.700 1.816 1.679 -0.083 -0.097 -0.080 0.004 0.005 0.003 0.005 0.009 2 6.791 1.852 -0.033 1.684 1.885 1.672 -0.087 -0.141 -0.071 0.007 0.007 0.005 0.006 0.006 3 6.786 1.844 -0.030 1.606 1.919 1.713 -0.062 -0.145 -0.087 0.006 0.006 0.003 0.006 0.007 4 6.758 1.805 -0.017 1.762 1.758 1.686 -0.093 -0.088 -0.081 0.008 0.006 0.004 0.003 0.005 5 6.787 1.846 -0.031 1.609 1.912 1.716 -0.062 -0.145 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.759 1.804 -0.017 1.771 1.753 1.684 -0.094 -0.088 -0.081 0.008 0.006 0.004 0.003 0.005 7 6.781 1.892 -0.055 1.723 1.791 1.724 -0.108 -0.112 -0.107 0.007 0.006 0.006 0.006 0.009 8 6.799 1.861 -0.039 1.678 1.898 1.678 -0.089 -0.144 -0.074 0.007 0.006 0.004 0.006 0.005 9 6.745 1.791 -0.007 1.705 1.811 1.678 -0.085 -0.095 -0.079 0.004 0.005 0.003 0.005 0.009 10 6.788 1.853 -0.033 1.683 1.881 1.673 -0.086 -0.141 -0.072 0.007 0.007 0.005 0.006 0.006 11 6.785 1.849 -0.032 1.638 1.906 1.697 -0.071 -0.144 -0.085 0.005 0.006 0.004 0.006 0.007 12 6.780 1.774 -0.001 1.749 1.761 1.698 -0.084 -0.069 -0.070 0.007 0.006 0.004 0.002 0.005 25 6.798 1.883 -0.052 1.752 1.745 1.754 -0.111 -0.109 -0.098 0.008 0.007 0.007 0.007 0.006 26 6.815 1.861 -0.045 1.732 1.761 1.780 -0.094 -0.107 -0.107 0.006 0.008 0.006 0.008 0.007 27 6.794 1.885 -0.052 1.745 1.743 1.754 -0.110 -0.109 -0.098 0.008 0.007 0.008 0.007 0.006 28 6.809 1.860 -0.044 1.730 1.760 1.774 -0.093 -0.107 -0.106 0.006 0.008 0.006 0.008 0.007 29 6.801 1.859 -0.041 1.760 1.753 1.739 -0.103 -0.105 -0.094 0.006 0.008 0.005 0.007 0.006 30 6.803 1.858 -0.041 1.725 1.765 1.771 -0.095 -0.107 -0.104 0.006 0.007 0.005 0.008 0.007 31 6.789 1.861 -0.040 1.725 1.769 1.739 -0.094 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.741 1.874 -0.043 1.779 1.685 1.698 -0.101 -0.082 -0.097 0.007 0.005 0.006 0.005 0.007 33 6.794 1.861 -0.041 1.725 1.775 1.739 -0.094 -0.109 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.748 1.875 -0.045 1.775 1.692 1.705 -0.101 -0.084 -0.099 0.007 0.005 0.006 0.005 0.007 35 6.775 1.863 -0.039 1.715 1.770 1.723 -0.091 -0.107 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.814 1.888 -0.059 1.798 1.789 1.706 -0.120 -0.113 -0.110 0.007 0.006 0.008 0.005 0.009 49 6.833 1.857 -0.046 1.781 1.742 1.779 -0.108 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.767 1.758 1.764 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.819 1.855 -0.043 1.771 1.740 1.771 -0.105 -0.101 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.821 1.855 -0.042 1.766 1.759 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.819 1.856 -0.043 1.771 1.740 1.771 -0.105 -0.101 -0.105 0.007 0.007 0.006 0.008 0.007 54 6.821 1.855 -0.042 1.765 1.759 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.802 1.856 -0.040 1.745 1.752 1.761 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.828 1.857 -0.044 1.777 1.747 1.772 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.744 1.752 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.830 1.857 -0.045 1.779 1.746 1.775 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.751 1.763 1.761 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.801 1.856 -0.040 1.764 1.738 1.754 -0.101 -0.104 -0.099 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.774 1.762 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.218 0.406 0.231 1.976 1.977 1.975 1.989 1.963 0.009 0.006 0.007 0.002 0.005 0.248 0.222 0.202 14 11.181 0.339 0.247 1.970 1.981 1.974 1.975 1.971 0.006 0.004 0.008 0.007 0.006 0.202 0.236 0.253 15 11.217 0.417 0.226 1.976 1.979 1.974 1.990 1.963 0.010 0.006 0.007 0.002 0.006 0.246 0.218 0.200 16 11.176 0.334 0.247 1.970 1.980 1.974 1.975 1.972 0.006 0.004 0.008 0.007 0.006 0.203 0.236 0.252 17 11.172 0.370 0.225 1.976 1.977 1.975 1.983 1.966 0.009 0.007 0.008 0.005 0.007 0.231 0.228 0.204 18 11.187 0.343 0.264 1.967 1.981 1.974 1.973 1.966 0.007 0.004 0.009 0.009 0.006 0.190 0.237 0.258 19 11.194 0.366 0.222 1.974 1.982 1.974 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.235 0.229 0.232 20 11.146 0.117 0.390 1.979 1.979 1.982 1.975 1.977 0.006 0.006 0.004 0.007 0.006 0.243 0.235 0.241 21 11.194 0.366 0.222 1.973 1.982 1.974 1.981 1.972 0.007 0.004 0.007 0.005 0.007 0.234 0.228 0.233 22 11.148 0.121 0.387 1.979 1.979 1.982 1.975 1.977 0.006 0.006 0.004 0.007 0.006 0.243 0.235 0.241 23 11.181 0.369 0.219 1.972 1.982 1.972 1.984 1.970 0.007 0.005 0.007 0.004 0.008 0.229 0.224 0.229 24 11.117 0.445 0.194 1.977 1.985 1.975 1.979 1.971 0.009 0.003 0.002 0.006 0.011 0.201 0.133 0.223 37 11.218 0.346 0.257 1.982 1.980 1.971 1.976 1.975 0.003 0.004 0.007 0.006 0.005 0.227 0.241 0.240 38 11.203 0.388 0.210 1.977 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.237 0.226 0.226 39 11.220 0.385 0.222 1.977 1.979 1.974 1.978 1.979 0.004 0.005 0.007 0.005 0.005 0.226 0.233 0.241 40 11.198 0.380 0.213 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.005 0.237 0.227 0.227 41 11.223 0.392 0.218 1.977 1.980 1.974 1.978 1.979 0.004 0.005 0.007 0.006 0.005 0.225 0.233 0.241 42 11.197 0.382 0.212 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.226 43 11.242 0.440 0.192 1.975 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.215 0.227 0.249 44 11.214 0.357 0.246 1.980 1.976 1.972 1.981 1.975 0.006 0.006 0.007 0.005 0.005 0.241 0.240 0.218 45 11.211 0.405 0.200 1.976 1.979 1.977 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.228 0.224 0.238 46 11.225 0.423 0.197 1.980 1.980 1.975 1.979 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.234 0.217 47 11.237 0.435 0.194 1.975 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.214 0.226 0.249 48 11.210 0.351 0.250 1.980 1.976 1.971 1.981 1.975 0.005 0.006 0.007 0.005 0.004 0.242 0.240 0.218 61 11.177 0.341 0.230 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.153 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.226 0.226 0.230 63 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.176 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 65 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.176 0.333 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.234 0.232 67 11.171 0.341 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.233 0.230 0.223 68 11.174 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.229 0.231 69 11.180 0.343 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.234 0.225 70 11.176 0.340 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 71 11.178 0.342 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.234 0.225 72 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 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 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 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 454 MB siesta: ============================== Begin CG move = 82 ============================== outcoor: Atomic coordinates (fractional): 0.49487682 0.43524068 0.37956483 2 1 O 0.48400931 0.91618559 0.37895875 2 2 O 0.98168864 0.15767479 0.38103161 2 3 O 1.00084683 0.66080091 0.38166842 2 4 O 0.65586974 0.16030184 0.38156455 2 5 O 0.63471429 0.65784274 0.38234958 2 6 O 0.81854731 0.44631566 0.37651923 2 7 O 0.81887537 0.89650292 0.38003270 2 8 O 0.14167902 0.43552200 0.38012247 2 9 O 0.15020644 0.91675832 0.37919246 2 10 O 0.31924229 0.17931940 0.37967498 2 11 O 0.31752817 0.66540100 0.38454885 2 12 O 0.64949326 0.31981773 0.37270926 3 13 Zn 0.64762942 0.84059332 0.36589192 3 14 Zn 0.98123181 0.31894824 0.37400264 3 15 Zn 0.98901676 0.83773791 0.36655683 3 16 Zn 0.31765627 0.34021756 0.36756339 3 17 Zn 0.31769532 0.85243437 0.36654443 3 18 Zn 0.48278713 0.08703251 0.36960967 3 19 Zn 0.66883062 0.52390802 0.34875349 3 20 Zn 0.15708013 0.08691655 0.36964180 3 21 Zn -0.03582787 0.52159473 0.34867874 3 22 Zn 0.81784990 0.06843424 0.37212013 3 23 Zn 0.81871620 0.61174899 0.39443171 3 24 Zn 0.64762730 0.34812689 0.32702881 2 25 O 0.65144672 0.83697603 0.32377630 2 26 O 0.98507210 0.34616443 0.32767717 2 27 O 0.98324399 0.83741910 0.32389106 2 28 O 0.31365944 0.34508093 0.32403945 2 29 O 0.31830902 0.83128389 0.32325823 2 30 O 0.48173499 0.08845799 0.32420323 2 31 O 0.49137649 0.59051928 0.32924364 2 32 O 0.15430002 0.08661094 0.32380200 2 33 O 0.14108448 0.58928360 0.32853069 2 34 O 0.81739573 0.09145459 0.32495417 2 35 O 0.81755369 0.57865443 0.32093012 2 36 O 0.81782730 0.39483603 0.30724123 3 37 Zn 0.81692520 0.92706085 0.30961492 3 38 Zn 0.14925837 0.42369526 0.30925229 3 39 Zn 0.15269913 0.92070342 0.30967957 3 40 Zn 0.48234697 0.42040913 0.30928864 3 41 Zn 0.48339171 0.92240810 0.30982300 3 42 Zn 0.64826558 0.17118432 0.31070263 3 43 Zn 0.65172344 0.68179580 0.30730066 3 44 Zn 0.31696777 0.17192441 0.30950902 3 45 Zn 0.31773442 0.66525121 0.31053012 3 46 Zn 0.98752042 0.16972622 0.31100127 3 47 Zn 0.98690108 0.68271113 0.30688546 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 0.16356511 0.59033958 0.37796237 1 133 Al 0.47031559 0.59186738 0.37803370 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: 83 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -7.5470 D Electric field for dipole correction = -0.000000 0.000000 0.002086 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.6540 -118090.9684 -118090.9685 0.0397 -3.9948 Dipole moment in unit cell = 0.0000 -0.0000 -1.9158 D Electric field for dipole correction = -0.000000 0.000000 0.000530 Ry/Bohr/e siesta: 2 -118091.0957 -118090.5326 -118090.5331 0.0520 -4.2808 Dipole moment in unit cell = 0.0000 -0.0000 -5.8321 D Electric field for dipole correction = -0.000000 0.000000 0.001612 Ry/Bohr/e siesta: 3 -118090.6426 -118090.8689 -118090.8697 0.0271 -4.1506 Dipole moment in unit cell = 0.0000 -0.0000 -5.8778 D Electric field for dipole correction = -0.000000 0.000000 0.001625 Ry/Bohr/e siesta: 4 -118090.6409 -118090.8678 -118090.8678 0.0270 -4.1453 Dipole moment in unit cell = 0.0000 -0.0000 -6.3031 D Electric field for dipole correction = -0.000000 0.000000 0.001742 Ry/Bohr/e siesta: 5 -118090.6326 -118090.6429 -118090.6429 0.0081 -4.0562 Dipole moment in unit cell = 0.0000 -0.0000 -6.2739 D Electric field for dipole correction = -0.000000 0.000000 0.001734 Ry/Bohr/e siesta: 6 -118090.6313 -118090.6389 -118090.6390 0.0072 -4.0630 Dipole moment in unit cell = 0.0000 -0.0000 -6.4201 D Electric field for dipole correction = -0.000000 0.000000 0.001775 Ry/Bohr/e siesta: 7 -118090.6255 -118090.6173 -118090.6174 0.0027 -4.0696 Dipole moment in unit cell = 0.0000 -0.0000 -6.4088 D Electric field for dipole correction = -0.000000 0.000000 0.001771 Ry/Bohr/e siesta: 8 -118090.6250 -118090.6172 -118090.6173 0.0017 -4.0757 Dipole moment in unit cell = 0.0000 -0.0000 -6.4285 D Electric field for dipole correction = -0.000000 0.000000 0.001777 Ry/Bohr/e siesta: 9 -118090.6244 -118090.6168 -118090.6168 0.0015 -4.0752 Dipole moment in unit cell = 0.0000 -0.0000 -6.4242 D Electric field for dipole correction = -0.000000 0.000000 0.001776 Ry/Bohr/e siesta: 10 -118090.6243 -118090.6190 -118090.6190 0.0006 -4.0732 Dipole moment in unit cell = 0.0000 -0.0000 -6.4201 D Electric field for dipole correction = -0.000000 0.000000 0.001775 Ry/Bohr/e siesta: 11 -118090.6243 -118090.6203 -118090.6203 0.0004 -4.0733 Dipole moment in unit cell = 0.0000 -0.0000 -6.4245 D Electric field for dipole correction = -0.000000 0.000000 0.001776 Ry/Bohr/e siesta: E_KS(eV) = -118090.6223 siesta: Atomic forces (eV/Ang): 1 -0.515304 0.594568 -0.247337 2 0.458646 0.138671 -0.098647 3 0.228894 0.075504 -0.014834 4 -0.018067 -0.218922 -0.115676 5 -0.104695 -0.035037 0.028189 6 0.093665 0.116995 -0.308922 7 -0.052879 0.095523 -0.079859 8 -0.245530 0.009253 0.096623 9 0.218773 0.241460 -0.311403 10 0.005244 0.066122 -0.114685 11 0.029553 -0.001990 -0.184717 12 -0.305919 -0.278966 -0.220932 13 0.162982 -0.037487 0.207084 14 -0.026551 -0.133527 0.361233 15 0.232279 0.188960 0.178847 16 0.147452 0.251155 0.066487 17 -0.031101 -0.107360 0.069065 18 -0.217191 -0.183659 -0.064157 19 -0.047982 0.007121 0.214818 20 0.621225 -0.382358 -0.096616 21 0.067014 -0.017331 0.141151 22 -0.411364 -0.090200 -0.144429 23 -0.010908 -0.024983 -0.166038 24 -0.154847 0.039715 0.145725 25 0.122476 -0.073470 0.073052 26 0.100482 0.196853 -0.247847 27 0.011545 0.106678 -0.052043 28 -0.093845 0.118632 -0.221820 29 0.284543 -0.139466 0.012623 30 -0.027330 -0.206677 0.018971 31 0.206977 0.180291 -0.157240 32 0.083343 -0.164344 0.223041 33 -0.206883 0.213371 0.004000 34 0.055948 0.042445 0.355308 35 -0.051790 0.164975 -0.205933 36 0.003955 -0.049986 -0.007535 37 -0.008343 0.104825 -0.052839 38 0.171718 0.198490 0.162924 39 0.422849 -0.440890 -0.041256 40 -0.089407 0.192553 0.070089 41 -0.375996 0.125982 0.020972 42 -0.052480 -0.027733 -0.001258 43 0.218192 -0.290594 0.108961 44 -0.216396 -0.244221 -0.292031 45 0.094043 0.049070 0.023526 46 0.019111 0.124736 -0.021552 47 -0.199834 -0.053376 0.103916 48 -0.157798 -0.225484 0.148311 49 -0.000715 -0.038504 0.009686 50 -0.008605 -0.118466 0.368643 51 -0.122250 0.261531 0.652064 52 -0.047347 -0.123327 0.294975 53 0.085051 0.237396 0.690812 54 0.054664 -0.093128 0.362113 55 0.027995 0.331306 0.942569 56 -0.014392 -0.129330 0.514709 57 -0.044122 0.318091 0.889942 58 0.016618 -0.156481 0.242150 59 0.014029 0.236394 0.556872 60 -0.010208 -0.335512 1.260544 61 0.005041 0.085797 0.101672 62 -0.027685 0.013627 -0.086722 63 -0.036883 0.044486 0.110778 64 -0.099999 0.047940 -0.241247 65 0.039844 0.047253 0.133644 66 0.141083 0.022415 -0.264589 67 -0.015964 -0.333295 -0.182650 68 0.001728 0.191854 -0.028876 69 0.111897 -0.359100 -0.359843 70 0.050946 0.351074 -0.216702 71 -0.096545 -0.334039 -0.372378 72 -0.052353 0.324149 -0.207255 73 -0.001368 0.005317 -0.042147 74 0.001864 -0.007432 0.194685 75 0.013093 0.009762 -0.055701 76 0.029088 0.000728 0.115326 77 -0.007197 0.006798 -0.063318 78 -0.024797 0.002611 0.106462 79 0.000666 0.080397 0.097908 80 0.001452 -0.063249 0.043705 81 -0.007368 0.083850 0.097258 82 -0.014736 -0.073650 0.071001 83 0.007525 0.082476 0.111266 84 0.014559 -0.073728 0.073626 85 0.007922 -0.024704 0.093616 86 0.026591 0.097005 -0.007213 87 -0.003267 -0.019538 0.106394 88 -0.003796 0.093347 0.033721 89 -0.006765 -0.028595 0.096213 90 -0.025871 0.097976 0.002993 91 0.006198 -0.043658 -0.165621 92 0.009733 0.019354 -0.112262 93 0.003121 -0.067102 -0.188771 94 -0.000092 0.016154 -0.122926 95 -0.010166 -0.044833 -0.175523 96 -0.010150 0.022491 -0.109715 97 0.000507 0.037736 0.152830 98 0.001121 0.006472 0.182969 99 -0.002461 0.038815 0.156039 100 -0.005190 0.007292 0.192217 101 0.002509 0.038198 0.156696 102 0.005759 0.006293 0.192697 103 0.001684 -0.007106 0.049240 104 0.002181 -0.030677 0.018205 105 0.001130 -0.010038 0.040155 106 0.001364 -0.030095 0.012484 107 -0.002467 -0.008708 0.040690 108 -0.002405 -0.029688 0.016272 109 -0.001589 -0.170154 -0.162263 110 -0.003642 -0.165822 -0.186102 111 0.001225 -0.169001 -0.162275 112 0.003595 -0.165443 -0.185650 113 -0.000718 -0.167527 -0.164405 114 -0.000871 -0.164116 -0.191475 115 0.002587 0.050114 -0.209407 116 0.000614 0.087266 -0.205886 117 -0.003156 0.049876 -0.208741 118 -0.002484 0.085513 -0.206661 119 0.000260 0.048486 -0.208810 120 0.000004 0.084589 -0.202192 121 0.000389 0.072397 -0.344425 122 0.000867 0.060329 -0.336854 123 -0.000033 0.074128 -0.338274 124 0.000265 0.060865 -0.332987 125 -0.000479 0.071781 -0.352403 126 -0.000907 0.059025 -0.348190 127 -0.000006 -0.029015 -0.204975 128 0.000236 -0.031188 -0.206711 129 0.000031 -0.029555 -0.209863 130 -0.000046 -0.031530 -0.208922 131 -0.000010 -0.027899 -0.196685 132 -0.000256 -0.029573 -0.195104 133 0.039877 0.039686 -0.302311 134 0.324250 -0.448223 -0.443230 ---------------------------------------- Tot 0.780270 0.113300 -0.367103 ---------------------------------------- Max 1.260544 Res 0.193291 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.621225 constrained Stress-tensor-Voigt (kbar): -18.65 -15.41 -5.79 0.16 -0.16 -0.04 (Free)E + p*V (eV/cell) -118046.6792 Target enthalpy (eV/cell) -118090.6223 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 2.086 0.507 0.032 0.180 0.271 0.122 0.122 0.061 0.161 0.170 0.122 0.081 0.114 0.141 134 2.084 0.504 0.032 0.183 0.270 0.121 0.121 0.062 0.160 0.168 0.119 0.083 0.118 0.143 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.737 1.788 -0.005 1.692 1.821 1.675 -0.080 -0.099 -0.079 0.004 0.005 0.003 0.005 0.008 2 6.791 1.851 -0.033 1.686 1.885 1.671 -0.087 -0.141 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.789 1.843 -0.030 1.608 1.920 1.714 -0.062 -0.145 -0.088 0.006 0.006 0.003 0.006 0.007 4 6.759 1.805 -0.017 1.761 1.760 1.688 -0.094 -0.089 -0.081 0.008 0.006 0.005 0.003 0.005 5 6.787 1.846 -0.031 1.610 1.911 1.716 -0.061 -0.145 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.751 1.802 -0.016 1.769 1.751 1.679 -0.094 -0.088 -0.079 0.008 0.006 0.004 0.003 0.005 7 6.782 1.893 -0.056 1.726 1.788 1.725 -0.109 -0.111 -0.107 0.007 0.006 0.006 0.006 0.009 8 6.799 1.861 -0.039 1.680 1.895 1.678 -0.089 -0.143 -0.074 0.007 0.006 0.005 0.006 0.005 9 6.738 1.789 -0.005 1.699 1.812 1.672 -0.082 -0.096 -0.077 0.004 0.005 0.003 0.005 0.009 10 6.790 1.851 -0.032 1.684 1.883 1.674 -0.086 -0.141 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.783 1.849 -0.032 1.638 1.903 1.696 -0.071 -0.144 -0.085 0.005 0.006 0.004 0.006 0.007 12 6.787 1.777 -0.004 1.748 1.771 1.701 -0.088 -0.071 -0.071 0.008 0.006 0.004 0.002 0.005 25 6.801 1.883 -0.053 1.754 1.749 1.751 -0.112 -0.110 -0.098 0.008 0.008 0.008 0.007 0.006 26 6.815 1.861 -0.045 1.729 1.762 1.782 -0.093 -0.108 -0.108 0.006 0.008 0.006 0.008 0.007 27 6.795 1.884 -0.052 1.745 1.744 1.754 -0.110 -0.109 -0.097 0.008 0.008 0.008 0.007 0.006 28 6.807 1.860 -0.043 1.727 1.760 1.773 -0.092 -0.107 -0.106 0.006 0.008 0.006 0.008 0.007 29 6.797 1.858 -0.040 1.759 1.752 1.736 -0.103 -0.104 -0.093 0.006 0.007 0.005 0.007 0.006 30 6.800 1.857 -0.040 1.721 1.768 1.766 -0.095 -0.108 -0.102 0.006 0.007 0.005 0.008 0.007 31 6.791 1.861 -0.041 1.725 1.770 1.740 -0.094 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.736 1.867 -0.040 1.785 1.673 1.699 -0.101 -0.079 -0.097 0.006 0.005 0.006 0.005 0.007 33 6.794 1.861 -0.041 1.725 1.776 1.738 -0.094 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.745 1.869 -0.042 1.780 1.679 1.710 -0.101 -0.081 -0.099 0.007 0.005 0.006 0.005 0.007 35 6.772 1.863 -0.038 1.712 1.769 1.722 -0.091 -0.107 -0.089 0.006 0.007 0.006 0.007 0.006 36 6.815 1.888 -0.059 1.800 1.789 1.705 -0.121 -0.113 -0.110 0.007 0.006 0.008 0.005 0.009 49 6.833 1.857 -0.046 1.780 1.743 1.778 -0.108 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.767 1.758 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.819 1.855 -0.043 1.771 1.740 1.772 -0.105 -0.100 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.822 1.855 -0.042 1.766 1.760 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.819 1.856 -0.043 1.771 1.739 1.773 -0.105 -0.100 -0.106 0.007 0.007 0.006 0.008 0.007 54 6.821 1.855 -0.042 1.765 1.760 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.802 1.856 -0.040 1.745 1.753 1.761 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.827 1.857 -0.044 1.777 1.745 1.772 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.744 1.753 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.831 1.857 -0.045 1.780 1.744 1.776 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.751 1.763 1.761 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.799 1.857 -0.040 1.764 1.736 1.753 -0.101 -0.104 -0.098 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.774 1.762 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.765 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.217 0.405 0.233 1.976 1.977 1.975 1.988 1.963 0.009 0.006 0.007 0.002 0.005 0.248 0.221 0.202 14 11.183 0.344 0.246 1.970 1.981 1.974 1.975 1.971 0.006 0.004 0.008 0.007 0.006 0.203 0.235 0.253 15 11.214 0.416 0.226 1.976 1.979 1.974 1.990 1.962 0.010 0.006 0.007 0.002 0.006 0.245 0.217 0.200 16 11.172 0.329 0.249 1.969 1.980 1.974 1.975 1.972 0.006 0.004 0.008 0.007 0.006 0.204 0.236 0.252 17 11.177 0.375 0.224 1.976 1.977 1.975 1.983 1.966 0.009 0.007 0.009 0.005 0.007 0.232 0.228 0.206 18 11.178 0.331 0.266 1.966 1.981 1.973 1.974 1.967 0.007 0.004 0.008 0.008 0.007 0.193 0.237 0.256 19 11.195 0.364 0.222 1.974 1.982 1.974 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.235 0.228 0.233 20 11.143 0.106 0.397 1.979 1.979 1.982 1.975 1.976 0.005 0.006 0.004 0.007 0.006 0.244 0.236 0.241 21 11.192 0.365 0.222 1.973 1.982 1.973 1.981 1.971 0.007 0.004 0.007 0.005 0.007 0.234 0.228 0.232 22 11.143 0.108 0.395 1.979 1.979 1.982 1.975 1.977 0.005 0.006 0.004 0.007 0.006 0.244 0.236 0.240 23 11.179 0.368 0.220 1.972 1.982 1.971 1.984 1.971 0.007 0.005 0.006 0.004 0.008 0.228 0.224 0.229 24 11.114 0.442 0.195 1.977 1.985 1.976 1.979 1.972 0.009 0.003 0.002 0.006 0.011 0.200 0.133 0.223 37 11.215 0.340 0.261 1.982 1.980 1.971 1.976 1.974 0.002 0.004 0.007 0.006 0.005 0.227 0.241 0.240 38 11.204 0.389 0.210 1.977 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.238 0.226 0.226 39 11.218 0.380 0.225 1.977 1.979 1.974 1.978 1.979 0.004 0.005 0.007 0.005 0.005 0.225 0.233 0.242 40 11.197 0.378 0.214 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.005 0.237 0.226 0.227 41 11.223 0.394 0.218 1.977 1.980 1.974 1.977 1.979 0.004 0.005 0.007 0.006 0.005 0.222 0.233 0.242 42 11.196 0.382 0.211 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.226 0.226 43 11.244 0.439 0.194 1.975 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.216 0.227 0.250 44 11.217 0.362 0.245 1.980 1.975 1.972 1.982 1.975 0.006 0.006 0.007 0.005 0.005 0.241 0.241 0.217 45 11.213 0.409 0.199 1.976 1.979 1.976 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.228 0.223 0.238 46 11.228 0.431 0.194 1.980 1.980 1.975 1.978 1.974 0.006 0.006 0.009 0.007 0.006 0.235 0.231 0.216 47 11.237 0.435 0.195 1.974 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.215 0.226 0.249 48 11.212 0.355 0.249 1.980 1.975 1.971 1.981 1.975 0.005 0.006 0.007 0.005 0.004 0.242 0.240 0.217 61 11.176 0.341 0.230 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.152 0.316 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.226 0.226 0.229 63 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.177 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 65 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 66 11.178 0.333 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.235 0.232 67 11.170 0.341 0.230 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.233 0.230 0.223 68 11.174 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.227 0.228 0.231 69 11.180 0.343 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.234 0.225 70 11.176 0.340 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 71 11.179 0.342 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.234 0.224 72 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.184 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 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 456 MB siesta: ============================== Begin CG move = 83 ============================== outcoor: Atomic coordinates (fractional): 0.49546884 0.43575370 0.37965168 2 1 O 0.48344049 0.91648951 0.37878671 2 2 O 0.98142543 0.15765381 0.38080239 2 3 O 0.99995035 0.66040932 0.38113302 2 4 O 0.65582330 0.16017184 0.38134026 2 5 O 0.63532613 0.65710978 0.38195541 2 6 O 0.81880679 0.44556754 0.37620159 2 7 O 0.81976265 0.89645694 0.38023530 2 8 O 0.14189626 0.43615421 0.38028466 2 9 O 0.14990516 0.91684270 0.37898039 2 10 O 0.31887632 0.17951307 0.37958937 2 11 O 0.31804972 0.66840980 0.38247807 2 12 O 0.64699571 0.31952177 0.37246356 3 13 Zn 0.64825949 0.84144119 0.36586816 3 14 Zn 0.98235591 0.31836545 0.37376458 3 15 Zn 0.98849316 0.83665668 0.36673433 3 16 Zn 0.31785136 0.34099760 0.36749360 3 17 Zn 0.31734165 0.85202288 0.36674848 3 18 Zn 0.48247321 0.08718986 0.36940009 3 19 Zn 0.67022727 0.52445383 0.34874646 3 20 Zn 0.15686722 0.08678732 0.36957733 3 21 Zn -0.03840476 0.52165521 0.34864966 3 22 Zn 0.81807293 0.06835632 0.37217648 3 23 Zn 0.81900922 0.61084101 0.39427353 3 24 Zn 0.64701171 0.34815359 0.32675113 2 25 O 0.65148317 0.83662211 0.32373783 2 26 O 0.98556254 0.34595837 0.32752291 2 27 O 0.98321160 0.83741307 0.32392460 2 28 O 0.31191000 0.34679676 0.32388518 2 29 O 0.31827219 0.83171455 0.32316972 2 30 O 0.48170342 0.08853713 0.32413590 2 31 O 0.49021549 0.59038544 0.32995007 2 32 O 0.15450404 0.08636791 0.32368467 2 33 O 0.14138758 0.58971708 0.32914909 2 34 O 0.81735250 0.09127621 0.32491528 2 35 O 0.81789053 0.57712056 0.32063406 2 36 O 0.81819937 0.39301852 0.30718597 3 37 Zn 0.81662919 0.92671058 0.30956500 3 38 Zn 0.14905774 0.42566465 0.30915830 3 39 Zn 0.15297323 0.92008685 0.30962588 3 40 Zn 0.48343379 0.41981580 0.30920497 3 41 Zn 0.48334029 0.92286990 0.30977342 3 42 Zn 0.64792367 0.17158416 0.31073037 3 43 Zn 0.65291676 0.68197609 0.30733905 3 44 Zn 0.31649457 0.17173962 0.30947933 3 45 Zn 0.31818948 0.66402067 0.31069932 3 46 Zn 0.98807967 0.17004764 0.31097672 3 47 Zn 0.98718745 0.68323818 0.30673528 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 0.16371428 0.59114530 0.37611159 1 133 Al 0.46892073 0.59319102 0.37608692 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: 84 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -7.6712 D Electric field for dipole correction = -0.000000 0.000000 0.002120 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.6627 -118091.0668 -118091.0668 0.0334 -4.0154 Dipole moment in unit cell = 0.0000 -0.0000 -3.0595 D Electric field for dipole correction = -0.000000 0.000000 0.000846 Ry/Bohr/e siesta: 2 -118090.9889 -118090.5753 -118090.5761 0.0464 -4.3281 Dipole moment in unit cell = 0.0000 -0.0000 -6.1518 D Electric field for dipole correction = -0.000000 0.000000 0.001700 Ry/Bohr/e siesta: 3 -118090.6573 -118090.9285 -118090.9286 0.0267 -4.1558 Dipole moment in unit cell = 0.0000 -0.0000 -6.2050 D Electric field for dipole correction = -0.000000 0.000000 0.001715 Ry/Bohr/e siesta: 4 -118090.6552 -118090.9279 -118090.9279 0.0264 -4.1499 Dipole moment in unit cell = 0.0000 -0.0000 -6.6802 D Electric field for dipole correction = -0.000000 0.000000 0.001846 Ry/Bohr/e siesta: 5 -118090.6452 -118090.6656 -118090.6656 0.0082 -4.0664 Dipole moment in unit cell = 0.0000 -0.0000 -6.6781 D Electric field for dipole correction = -0.000000 0.000000 0.001846 Ry/Bohr/e siesta: 6 -118090.6434 -118090.6597 -118090.6599 0.0068 -4.0703 Dipole moment in unit cell = 0.0000 -0.0000 -6.7737 D Electric field for dipole correction = -0.000000 0.000000 0.001872 Ry/Bohr/e siesta: 7 -118090.6392 -118090.6346 -118090.6347 0.0027 -4.0778 Dipole moment in unit cell = 0.0000 -0.0000 -6.7549 D Electric field for dipole correction = -0.000000 0.000000 0.001867 Ry/Bohr/e siesta: 8 -118090.6384 -118090.6334 -118090.6335 0.0012 -4.0840 Dipole moment in unit cell = 0.0000 -0.0000 -6.7728 D Electric field for dipole correction = -0.000000 0.000000 0.001872 Ry/Bohr/e siesta: 9 -118090.6381 -118090.6315 -118090.6317 0.0014 -4.0819 Dipole moment in unit cell = 0.0000 -0.0000 -6.7686 D Electric field for dipole correction = -0.000000 0.000000 0.001871 Ry/Bohr/e siesta: 10 -118090.6380 -118090.6342 -118090.6343 0.0004 -4.0797 Dipole moment in unit cell = 0.0000 -0.0000 -6.7683 D Electric field for dipole correction = -0.000000 0.000000 0.001871 Ry/Bohr/e siesta: E_KS(eV) = -118090.6346 siesta: Atomic forces (eV/Ang): 1 -0.663326 0.766867 -0.372035 2 0.646529 0.169685 -0.120935 3 0.266880 0.006516 0.005958 4 0.091648 -0.229109 -0.191741 5 -0.119735 -0.024618 -0.013844 6 -0.047059 0.112238 -0.352406 7 -0.090820 0.046439 -0.021213 8 -0.425716 0.060458 0.077192 9 0.240753 0.337263 -0.444171 10 -0.081531 0.086406 -0.117584 11 0.057304 0.057677 -0.244888 12 -0.676754 -0.401155 -0.107639 13 0.182895 0.037667 0.190420 14 -0.055820 -0.106948 0.462798 15 0.276511 0.438698 0.273589 16 0.219098 0.408032 0.073828 17 -0.075103 -0.126425 0.169881 18 -0.190943 -0.230684 -0.096450 19 -0.055240 -0.022659 0.304305 20 0.702334 -0.536747 -0.037046 21 0.071923 -0.006829 0.155198 22 -0.215771 -0.190737 -0.112178 23 -0.068193 -0.052800 -0.196228 24 -0.256101 -0.068198 0.224081 25 0.192148 -0.103284 0.124139 26 0.067116 0.243511 -0.227222 27 0.039912 0.144646 -0.060098 28 -0.115597 0.079076 -0.238643 29 0.505611 -0.268423 0.021511 30 0.021598 -0.377736 -0.031807 31 0.180702 0.229732 -0.166487 32 0.076285 -0.113348 0.248302 33 -0.238137 0.199219 0.016716 34 0.049994 0.083054 0.410265 35 -0.045983 0.184250 -0.253471 36 -0.051426 0.101904 -0.136506 37 -0.048439 0.325208 -0.059437 38 0.243936 0.232361 0.192799 39 0.323627 -0.381616 -0.021720 40 -0.122584 0.302477 0.126801 41 -0.658060 0.168915 0.059856 42 -0.065871 -0.121921 0.029918 43 0.280460 -0.407822 0.107302 44 -0.286423 -0.322089 -0.325011 45 0.143158 0.161071 0.053925 46 -0.031583 0.341715 0.001455 47 -0.222773 -0.138511 0.133845 48 -0.178712 -0.209430 0.275895 49 -0.002992 -0.039413 -0.014730 50 -0.010070 -0.138975 0.341331 51 -0.132603 0.304769 0.628784 52 -0.056607 -0.135780 0.250240 53 0.085843 0.261335 0.681373 54 0.064509 -0.095152 0.332470 55 0.023063 0.338809 0.928175 56 -0.022890 -0.143721 0.567282 57 -0.042783 0.325158 0.865454 58 0.031871 -0.175644 0.221877 59 0.018028 0.246148 0.540120 60 -0.012013 -0.368660 1.304253 61 0.006320 0.093965 0.114723 62 -0.035890 -0.014650 -0.087955 63 -0.033189 0.046275 0.113036 64 -0.105059 0.050343 -0.257357 65 0.034188 0.045478 0.141789 66 0.156409 0.017425 -0.298432 67 -0.019936 -0.346692 -0.176071 68 0.001404 0.203436 -0.015207 69 0.102971 -0.370558 -0.361056 70 0.057219 0.383279 -0.226273 71 -0.080925 -0.345774 -0.381325 72 -0.059506 0.342039 -0.210903 73 -0.001423 0.003111 -0.046191 74 0.003280 -0.003678 0.203495 75 0.012432 0.009308 -0.060279 76 0.030105 0.000977 0.121413 77 -0.006477 0.006151 -0.068061 78 -0.026638 0.004881 0.112279 79 0.000536 0.084497 0.102760 80 0.001871 -0.067348 0.043694 81 -0.004764 0.087706 0.094653 82 -0.015926 -0.079400 0.074202 83 0.005054 0.086488 0.109337 84 0.015177 -0.078407 0.075290 85 0.007776 -0.026299 0.096252 86 0.027400 0.099240 -0.013317 87 -0.003264 -0.023432 0.107520 88 -0.003907 0.096468 0.031402 89 -0.006607 -0.030421 0.098764 90 -0.026625 0.100774 -0.001111 91 0.004198 -0.046443 -0.167746 92 0.010733 0.022393 -0.111349 93 0.003361 -0.071604 -0.188876 94 -0.000530 0.019503 -0.123036 95 -0.008430 -0.047537 -0.178083 96 -0.010707 0.025224 -0.109087 97 0.000530 0.038651 0.152345 98 0.001156 0.005754 0.184447 99 -0.002447 0.039271 0.154971 100 -0.005320 0.006803 0.193961 101 0.002482 0.038682 0.155697 102 0.005905 0.005684 0.194469 103 0.001688 -0.006089 0.049990 104 0.002226 -0.031685 0.018133 105 0.000848 -0.009275 0.041036 106 0.001428 -0.030946 0.012224 107 -0.002192 -0.007894 0.041503 108 -0.002536 -0.030608 0.016205 109 -0.001428 -0.169994 -0.161800 110 -0.003747 -0.166040 -0.187127 111 0.001053 -0.168778 -0.161803 112 0.003690 -0.165690 -0.186652 113 -0.000709 -0.167246 -0.163900 114 -0.000863 -0.164413 -0.192663 115 0.002571 0.049130 -0.209440 116 0.000605 0.088286 -0.206219 117 -0.003119 0.048885 -0.208813 118 -0.002519 0.086582 -0.206933 119 0.000237 0.047630 -0.209245 120 0.000047 0.085548 -0.202329 121 0.000362 0.072781 -0.344194 122 0.000896 0.060078 -0.336247 123 -0.000044 0.074541 -0.338073 124 0.000259 0.060612 -0.332377 125 -0.000437 0.072146 -0.352178 126 -0.000939 0.058795 -0.347586 127 -0.000007 -0.029026 -0.205465 128 0.000242 -0.031317 -0.207150 129 0.000030 -0.029556 -0.210361 130 -0.000050 -0.031658 -0.209360 131 -0.000008 -0.027912 -0.197177 132 -0.000259 -0.029698 -0.195542 133 0.115997 0.036051 -0.255886 134 0.722712 -0.651244 -0.404423 ---------------------------------------- Tot 0.605045 0.566427 -0.021222 ---------------------------------------- Max 1.304253 Res 0.220002 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.766867 constrained Stress-tensor-Voigt (kbar): -19.06 -15.38 -5.89 0.36 -0.17 -0.05 (Free)E + p*V (eV/cell) -118046.1589 Target enthalpy (eV/cell) -118090.6348 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 2.109 0.517 0.031 0.179 0.271 0.119 0.126 0.063 0.165 0.171 0.124 0.086 0.114 0.143 134 2.101 0.509 0.032 0.184 0.269 0.117 0.124 0.065 0.164 0.167 0.121 0.088 0.119 0.145 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.728 1.785 -0.003 1.681 1.824 1.670 -0.075 -0.101 -0.079 0.004 0.005 0.003 0.006 0.008 2 6.791 1.850 -0.032 1.689 1.884 1.669 -0.087 -0.141 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.792 1.843 -0.030 1.610 1.920 1.715 -0.062 -0.145 -0.088 0.006 0.006 0.003 0.006 0.007 4 6.759 1.805 -0.018 1.760 1.762 1.690 -0.095 -0.090 -0.082 0.008 0.006 0.005 0.003 0.005 5 6.786 1.845 -0.031 1.611 1.910 1.716 -0.062 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.743 1.801 -0.015 1.767 1.749 1.673 -0.094 -0.087 -0.077 0.007 0.006 0.005 0.003 0.005 7 6.783 1.895 -0.057 1.729 1.785 1.725 -0.110 -0.111 -0.107 0.007 0.006 0.006 0.006 0.009 8 6.798 1.861 -0.039 1.682 1.892 1.677 -0.090 -0.143 -0.073 0.007 0.006 0.005 0.006 0.005 9 6.728 1.787 -0.003 1.691 1.812 1.666 -0.079 -0.096 -0.076 0.004 0.005 0.003 0.005 0.008 10 6.792 1.849 -0.032 1.685 1.885 1.675 -0.087 -0.142 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.780 1.850 -0.032 1.638 1.900 1.695 -0.071 -0.143 -0.084 0.005 0.006 0.004 0.006 0.007 12 6.796 1.781 -0.008 1.748 1.781 1.706 -0.092 -0.072 -0.072 0.008 0.006 0.004 0.002 0.004 25 6.804 1.882 -0.053 1.756 1.754 1.749 -0.112 -0.111 -0.097 0.008 0.008 0.008 0.007 0.006 26 6.815 1.861 -0.045 1.725 1.763 1.783 -0.092 -0.108 -0.108 0.006 0.008 0.006 0.009 0.007 27 6.795 1.884 -0.052 1.744 1.746 1.753 -0.110 -0.109 -0.097 0.008 0.008 0.008 0.007 0.006 28 6.805 1.861 -0.043 1.724 1.760 1.772 -0.091 -0.107 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.794 1.857 -0.039 1.758 1.752 1.733 -0.103 -0.104 -0.092 0.006 0.007 0.005 0.007 0.006 30 6.797 1.857 -0.039 1.718 1.771 1.762 -0.094 -0.108 -0.101 0.006 0.007 0.005 0.007 0.006 31 6.792 1.862 -0.041 1.724 1.771 1.741 -0.094 -0.109 -0.095 0.006 0.007 0.006 0.007 0.006 32 6.734 1.858 -0.036 1.791 1.667 1.702 -0.101 -0.077 -0.097 0.006 0.004 0.006 0.005 0.006 33 6.795 1.862 -0.041 1.725 1.777 1.737 -0.094 -0.110 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.743 1.861 -0.039 1.785 1.671 1.715 -0.101 -0.079 -0.100 0.007 0.005 0.006 0.005 0.007 35 6.769 1.863 -0.038 1.709 1.768 1.721 -0.090 -0.107 -0.089 0.006 0.007 0.006 0.007 0.006 36 6.816 1.888 -0.060 1.802 1.789 1.704 -0.122 -0.113 -0.109 0.007 0.006 0.008 0.005 0.009 49 6.833 1.857 -0.046 1.779 1.745 1.778 -0.108 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.043 1.767 1.758 1.763 -0.106 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.819 1.855 -0.043 1.770 1.740 1.773 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.822 1.855 -0.042 1.766 1.761 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.819 1.856 -0.043 1.772 1.737 1.774 -0.105 -0.100 -0.106 0.007 0.007 0.006 0.008 0.007 54 6.821 1.855 -0.042 1.765 1.760 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.802 1.856 -0.040 1.744 1.754 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.826 1.857 -0.044 1.778 1.743 1.772 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.743 1.754 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.831 1.858 -0.046 1.782 1.742 1.777 -0.109 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.751 1.763 1.761 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.797 1.857 -0.040 1.763 1.734 1.751 -0.100 -0.104 -0.098 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.042 1.769 1.745 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 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 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.764 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.769 -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 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.216 0.403 0.234 1.975 1.977 1.975 1.988 1.963 0.009 0.006 0.007 0.003 0.005 0.248 0.220 0.202 14 11.186 0.348 0.244 1.970 1.981 1.974 1.975 1.971 0.006 0.004 0.008 0.008 0.006 0.203 0.234 0.253 15 11.212 0.414 0.227 1.976 1.979 1.974 1.989 1.962 0.010 0.006 0.007 0.002 0.006 0.244 0.216 0.200 16 11.169 0.325 0.250 1.968 1.980 1.974 1.976 1.972 0.007 0.004 0.008 0.007 0.007 0.205 0.236 0.252 17 11.183 0.379 0.223 1.976 1.977 1.975 1.982 1.966 0.009 0.007 0.009 0.005 0.007 0.233 0.227 0.207 18 11.169 0.319 0.269 1.966 1.981 1.973 1.974 1.967 0.008 0.004 0.008 0.008 0.007 0.196 0.237 0.254 19 11.195 0.363 0.223 1.974 1.982 1.974 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.236 0.228 0.233 20 11.141 0.097 0.404 1.979 1.979 1.982 1.974 1.976 0.005 0.006 0.004 0.007 0.005 0.246 0.237 0.239 21 11.190 0.363 0.223 1.973 1.982 1.973 1.981 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.227 0.232 22 11.138 0.097 0.404 1.979 1.979 1.982 1.974 1.977 0.005 0.006 0.004 0.006 0.005 0.244 0.237 0.239 23 11.177 0.366 0.221 1.972 1.982 1.971 1.984 1.971 0.007 0.005 0.006 0.004 0.008 0.228 0.223 0.228 24 11.113 0.440 0.195 1.978 1.985 1.976 1.979 1.972 0.009 0.003 0.002 0.006 0.011 0.200 0.134 0.222 37 11.212 0.333 0.265 1.982 1.980 1.971 1.975 1.973 0.002 0.004 0.006 0.006 0.005 0.227 0.241 0.240 38 11.205 0.389 0.210 1.977 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.239 0.226 0.226 39 11.215 0.375 0.228 1.976 1.978 1.973 1.977 1.980 0.004 0.006 0.007 0.005 0.005 0.224 0.233 0.244 40 11.196 0.377 0.215 1.977 1.979 1.976 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.237 0.226 0.228 41 11.222 0.394 0.219 1.977 1.980 1.973 1.977 1.978 0.004 0.005 0.007 0.006 0.005 0.220 0.233 0.244 42 11.195 0.382 0.211 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.226 0.226 43 11.245 0.437 0.195 1.974 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.216 0.227 0.251 44 11.220 0.367 0.245 1.980 1.975 1.972 1.982 1.974 0.006 0.006 0.007 0.005 0.005 0.240 0.241 0.216 45 11.215 0.412 0.198 1.975 1.979 1.976 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.227 0.223 0.238 46 11.230 0.439 0.190 1.980 1.980 1.974 1.977 1.974 0.006 0.007 0.009 0.007 0.006 0.236 0.229 0.215 47 11.237 0.434 0.195 1.974 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.215 0.226 0.249 48 11.214 0.359 0.249 1.980 1.975 1.970 1.981 1.975 0.005 0.006 0.007 0.005 0.004 0.241 0.240 0.215 61 11.176 0.341 0.230 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 62 11.152 0.316 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.226 0.226 0.229 63 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.232 64 11.178 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 65 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 66 11.179 0.332 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.235 0.232 67 11.169 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.233 0.230 0.222 68 11.174 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.227 0.228 0.232 69 11.180 0.342 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.234 0.224 70 11.176 0.339 0.234 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.232 0.233 71 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.234 0.224 72 11.176 0.341 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.234 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.184 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 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 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 457 MB siesta: ============================== Begin CG move = 84 ============================== outcoor: Atomic coordinates (fractional): 0.49531324 0.43561886 0.37962886 2 1 O 0.48359000 0.91640963 0.37883193 2 2 O 0.98149461 0.15765933 0.38086264 2 3 O 1.00018598 0.66051224 0.38127374 2 4 O 0.65583551 0.16020601 0.38139921 2 5 O 0.63516532 0.65730242 0.38205901 2 6 O 0.81873859 0.44576417 0.37628508 2 7 O 0.81952944 0.89646902 0.38018205 2 8 O 0.14183916 0.43598804 0.38024203 2 9 O 0.14998434 0.91682052 0.37903613 2 10 O 0.31897251 0.17946216 0.37961187 2 11 O 0.31791264 0.66761899 0.38302234 2 12 O 0.64765215 0.31959956 0.37252814 3 13 Zn 0.64809388 0.84121834 0.36587441 3 14 Zn 0.98206046 0.31851863 0.37382715 3 15 Zn 0.98863078 0.83694087 0.36668768 3 16 Zn 0.31780008 0.34079258 0.36751194 3 17 Zn 0.31743461 0.85213103 0.36669485 3 18 Zn 0.48255572 0.08714850 0.36945518 3 19 Zn 0.66986018 0.52431038 0.34874831 3 20 Zn 0.15692318 0.08682128 0.36959428 3 21 Zn -0.03772747 0.52163932 0.34865730 3 22 Zn 0.81801431 0.06837680 0.37216167 3 23 Zn 0.81893221 0.61107966 0.39431510 3 24 Zn 0.64717351 0.34814657 0.32682412 2 25 O 0.65147359 0.83671514 0.32374794 2 26 O 0.98543363 0.34601253 0.32756346 2 27 O 0.98322011 0.83741465 0.32391579 2 28 O 0.31236981 0.34634578 0.32392573 2 29 O 0.31828187 0.83160136 0.32319299 2 30 O 0.48171172 0.08851633 0.32415360 2 31 O 0.49052064 0.59042062 0.32976440 2 32 O 0.15445042 0.08643179 0.32371551 2 33 O 0.14130791 0.58960315 0.32898655 2 34 O 0.81736386 0.09132309 0.32492550 2 35 O 0.81780200 0.57752372 0.32071187 2 36 O 0.81810158 0.39349622 0.30720050 3 37 Zn 0.81670699 0.92680265 0.30957812 3 38 Zn 0.14911047 0.42514703 0.30918301 3 39 Zn 0.15290119 0.92024890 0.30963999 3 40 Zn 0.48314814 0.41997175 0.30922696 3 41 Zn 0.48335380 0.92274853 0.30978645 3 42 Zn 0.64801354 0.17147907 0.31072308 3 43 Zn 0.65260311 0.68192870 0.30732896 3 44 Zn 0.31661894 0.17178819 0.30948714 3 45 Zn 0.31806987 0.66434409 0.31065485 3 46 Zn 0.98793268 0.16996316 0.31098317 3 47 Zn 0.98711218 0.68309965 0.30677476 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 0.16367507 0.59093353 0.37659804 1 133 Al 0.46928735 0.59284312 0.37659860 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: 85 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.3041 D Electric field for dipole correction = -0.000000 0.000000 0.001742 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.6483 -118090.5008 -118090.5010 0.0289 -4.1084 Dipole moment in unit cell = 0.0000 -0.0000 -8.2020 D Electric field for dipole correction = -0.000000 0.000000 0.002267 Ry/Bohr/e siesta: 2 -118090.6717 -118090.6119 -118090.6120 0.0247 -3.9383 Dipole moment in unit cell = 0.0000 -0.0000 -6.8674 D Electric field for dipole correction = -0.000000 0.000000 0.001898 Ry/Bohr/e siesta: 3 -118090.6399 -118090.5396 -118090.5426 0.0198 -4.0557 Dipole moment in unit cell = 0.0000 -0.0000 -6.9110 D Electric field for dipole correction = -0.000000 0.000000 0.001910 Ry/Bohr/e siesta: 4 -118090.6397 -118090.5494 -118090.5496 0.0176 -4.0527 Dipole moment in unit cell = 0.0000 -0.0000 -6.7284 D Electric field for dipole correction = -0.000000 0.000000 0.001860 Ry/Bohr/e siesta: 5 -118090.6411 -118090.6276 -118090.6277 0.0027 -4.0822 Dipole moment in unit cell = 0.0000 -0.0000 -6.7284 D Electric field for dipole correction = -0.000000 0.000000 0.001860 Ry/Bohr/e siesta: 6 -118090.6407 -118090.6324 -118090.6324 0.0017 -4.0787 Dipole moment in unit cell = 0.0000 -0.0000 -6.6790 D Electric field for dipole correction = -0.000000 0.000000 0.001846 Ry/Bohr/e siesta: 7 -118090.6410 -118090.6380 -118090.6381 0.0008 -4.0792 Dipole moment in unit cell = 0.0000 -0.0000 -6.6772 D Electric field for dipole correction = -0.000000 0.000000 0.001846 Ry/Bohr/e siesta: 8 -118090.6409 -118090.6399 -118090.6400 0.0004 -4.0782 Dipole moment in unit cell = 0.0000 -0.0000 -6.6821 D Electric field for dipole correction = -0.000000 0.000000 0.001847 Ry/Bohr/e siesta: E_KS(eV) = -118090.6399 siesta: Atomic forces (eV/Ang): 1 -0.626051 0.719729 -0.339915 2 0.596851 0.160587 -0.115210 3 0.257014 0.024984 -0.001610 4 0.065007 -0.218073 -0.164339 5 -0.115756 -0.026419 0.000049 6 -0.010037 0.116806 -0.336780 7 -0.081210 0.058777 -0.038485 8 -0.378442 0.046908 0.083580 9 0.233986 0.308758 -0.410416 10 -0.057581 0.079787 -0.116358 11 0.049561 0.042018 -0.228241 12 -0.581982 -0.362191 -0.156800 13 0.208068 0.020303 0.187053 14 -0.050855 -0.119218 0.433111 15 0.273202 0.371629 0.251988 16 0.199807 0.376075 0.070970 17 -0.064063 -0.134247 0.146849 18 -0.198932 -0.223482 -0.099801 19 -0.050119 -0.010061 0.284354 20 0.692195 -0.501924 -0.050575 21 0.070586 -0.009110 0.151014 22 -0.267723 -0.165199 -0.111752 23 -0.052729 -0.044761 -0.189705 24 -0.230539 -0.040133 0.208600 25 0.174501 -0.095954 0.108833 26 0.075786 0.232116 -0.232558 27 0.031840 0.136062 -0.057269 28 -0.109482 0.089139 -0.233767 29 0.448053 -0.232853 0.017457 30 0.008653 -0.336511 -0.016735 31 0.187367 0.216222 -0.164935 32 0.077717 -0.130609 0.260921 33 -0.230033 0.202206 0.013019 34 0.050540 0.072957 0.390500 35 -0.046941 0.179939 -0.241733 36 -0.034659 0.064333 -0.100762 37 -0.042556 0.268250 -0.057014 38 0.222500 0.223279 0.185097 39 0.349133 -0.415830 -0.025744 40 -0.113520 0.278576 0.112160 41 -0.580494 0.152779 0.044978 42 -0.059814 -0.099746 0.020461 43 0.266855 -0.380586 0.105517 44 -0.273660 -0.300010 -0.319008 45 0.130199 0.132116 0.046705 46 -0.016667 0.278045 0.004780 47 -0.215788 -0.115366 0.129095 48 -0.171796 -0.217587 0.240838 49 -0.002208 -0.039637 -0.008004 50 -0.009757 -0.133841 0.347943 51 -0.129879 0.293585 0.634978 52 -0.054105 -0.132392 0.261660 53 0.085881 0.254765 0.683584 54 0.061920 -0.094498 0.339893 55 0.024406 0.337122 0.931939 56 -0.020380 -0.139955 0.553281 57 -0.042863 0.323675 0.871863 58 0.027558 -0.170481 0.226514 59 0.016682 0.243817 0.544254 60 -0.011432 -0.360229 1.292561 61 0.005990 0.091704 0.111432 62 -0.033595 -0.007336 -0.087312 63 -0.034086 0.045725 0.112450 64 -0.104083 0.049799 -0.253423 65 0.035618 0.045790 0.139693 66 0.152565 0.018816 -0.289810 67 -0.018893 -0.343288 -0.177786 68 0.001410 0.200422 -0.018489 69 0.105234 -0.367715 -0.360914 70 0.055736 0.375039 -0.223541 71 -0.085011 -0.342875 -0.379071 72 -0.057714 0.337738 -0.209847 73 -0.001410 0.003628 -0.045234 74 0.002825 -0.004637 0.201488 75 0.012582 0.009423 -0.059178 76 0.029936 0.000942 0.119975 77 -0.006650 0.006380 -0.066871 78 -0.026207 0.004234 0.110725 79 0.000568 0.083421 0.101646 80 0.001815 -0.066315 0.043690 81 -0.005374 0.086768 0.095292 82 -0.015700 -0.077932 0.073327 83 0.005629 0.085611 0.109807 84 0.015043 -0.077293 0.074901 85 0.007818 -0.025932 0.095537 86 0.027212 0.098680 -0.011855 87 -0.003271 -0.022525 0.107154 88 -0.003906 0.095702 0.031953 89 -0.006655 -0.029984 0.098074 90 -0.026418 0.100073 -0.000224 91 0.004668 -0.045729 -0.167179 92 0.010498 0.021662 -0.111540 93 0.003306 -0.070499 -0.188854 94 -0.000412 0.018684 -0.122972 95 -0.008836 -0.046867 -0.177444 96 -0.010600 0.024578 -0.109216 97 0.000517 0.038398 0.152444 98 0.001140 0.005889 0.184052 99 -0.002448 0.039141 0.155219 100 -0.005275 0.006877 0.193515 101 0.002486 0.038536 0.155916 102 0.005841 0.005819 0.194014 103 0.001675 -0.006319 0.049832 104 0.002205 -0.031389 0.018158 105 0.000925 -0.009430 0.040829 106 0.001420 -0.030701 0.012269 107 -0.002264 -0.008066 0.041310 108 -0.002505 -0.030358 0.016193 109 -0.001459 -0.170008 -0.161838 110 -0.003728 -0.165964 -0.186800 111 0.001091 -0.168807 -0.161832 112 0.003673 -0.165609 -0.186333 113 -0.000711 -0.167281 -0.163954 114 -0.000863 -0.164319 -0.192277 115 0.002572 0.049343 -0.209385 116 0.000610 0.087993 -0.206077 117 -0.003126 0.049100 -0.208755 118 -0.002514 0.086285 -0.206806 119 0.000243 0.047818 -0.209083 120 0.000035 0.085274 -0.202232 121 0.000366 0.072636 -0.344495 122 0.000898 0.060112 -0.336645 123 -0.000044 0.074391 -0.338352 124 0.000243 0.060657 -0.332767 125 -0.000444 0.072003 -0.352464 126 -0.000917 0.058814 -0.347988 127 -0.000008 -0.028969 -0.205007 128 0.000242 -0.031239 -0.206697 129 0.000030 -0.029499 -0.209902 130 -0.000050 -0.031579 -0.208910 131 -0.000008 -0.027856 -0.196718 132 -0.000258 -0.029620 -0.195090 133 0.099949 0.040357 -0.274627 134 0.619449 -0.594275 -0.420469 ---------------------------------------- Tot 0.702433 0.418487 -0.116483 ---------------------------------------- Max 1.292561 Res 0.212194 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.719729 constrained Stress-tensor-Voigt (kbar): -18.96 -15.39 -5.84 0.30 -0.16 -0.04 (Free)E + p*V (eV/cell) -118046.3026 Target enthalpy (eV/cell) -118090.6400 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 2.103 0.514 0.032 0.179 0.271 0.120 0.125 0.063 0.164 0.171 0.124 0.085 0.114 0.142 134 2.097 0.508 0.032 0.183 0.269 0.118 0.123 0.064 0.163 0.167 0.120 0.086 0.119 0.144 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.731 1.786 -0.004 1.684 1.824 1.672 -0.076 -0.100 -0.079 0.004 0.005 0.003 0.006 0.008 2 6.791 1.850 -0.032 1.688 1.884 1.670 -0.087 -0.141 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.791 1.843 -0.030 1.610 1.920 1.715 -0.062 -0.145 -0.088 0.006 0.006 0.003 0.006 0.007 4 6.759 1.804 -0.018 1.761 1.761 1.689 -0.095 -0.090 -0.082 0.008 0.006 0.005 0.003 0.005 5 6.786 1.846 -0.031 1.611 1.910 1.716 -0.061 -0.145 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.745 1.802 -0.015 1.767 1.749 1.674 -0.094 -0.087 -0.077 0.008 0.006 0.005 0.003 0.005 7 6.783 1.894 -0.057 1.728 1.785 1.725 -0.110 -0.111 -0.107 0.007 0.006 0.006 0.006 0.009 8 6.799 1.861 -0.039 1.681 1.893 1.678 -0.090 -0.143 -0.073 0.007 0.006 0.005 0.006 0.005 9 6.730 1.787 -0.003 1.693 1.812 1.668 -0.079 -0.096 -0.076 0.004 0.005 0.003 0.005 0.008 10 6.792 1.850 -0.032 1.685 1.884 1.675 -0.087 -0.142 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.781 1.850 -0.032 1.638 1.901 1.695 -0.071 -0.143 -0.084 0.005 0.006 0.004 0.006 0.007 12 6.794 1.780 -0.007 1.748 1.779 1.705 -0.091 -0.072 -0.072 0.008 0.006 0.004 0.002 0.004 25 6.803 1.882 -0.053 1.755 1.752 1.750 -0.112 -0.111 -0.097 0.008 0.008 0.008 0.007 0.006 26 6.815 1.861 -0.045 1.726 1.763 1.783 -0.093 -0.108 -0.108 0.006 0.008 0.006 0.009 0.007 27 6.795 1.884 -0.052 1.744 1.745 1.753 -0.110 -0.109 -0.097 0.008 0.008 0.008 0.007 0.006 28 6.805 1.861 -0.043 1.725 1.760 1.772 -0.091 -0.107 -0.106 0.006 0.008 0.006 0.008 0.007 29 6.795 1.857 -0.039 1.758 1.752 1.734 -0.103 -0.104 -0.092 0.006 0.007 0.005 0.007 0.006 30 6.798 1.857 -0.039 1.718 1.770 1.763 -0.094 -0.108 -0.102 0.006 0.007 0.005 0.007 0.006 31 6.792 1.862 -0.041 1.725 1.770 1.741 -0.094 -0.109 -0.095 0.006 0.007 0.006 0.007 0.006 32 6.735 1.860 -0.037 1.790 1.668 1.701 -0.101 -0.078 -0.097 0.006 0.004 0.006 0.005 0.006 33 6.795 1.862 -0.041 1.725 1.777 1.737 -0.094 -0.110 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.744 1.863 -0.040 1.784 1.673 1.714 -0.101 -0.080 -0.100 0.007 0.005 0.006 0.005 0.007 35 6.770 1.863 -0.038 1.710 1.768 1.721 -0.090 -0.107 -0.089 0.006 0.007 0.006 0.007 0.006 36 6.816 1.888 -0.060 1.802 1.789 1.704 -0.122 -0.113 -0.109 0.007 0.006 0.008 0.005 0.009 49 6.833 1.857 -0.046 1.779 1.744 1.778 -0.108 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.043 1.767 1.758 1.763 -0.106 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.819 1.855 -0.043 1.770 1.740 1.772 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.822 1.855 -0.042 1.766 1.761 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.819 1.856 -0.043 1.772 1.738 1.774 -0.105 -0.100 -0.106 0.007 0.007 0.006 0.008 0.007 54 6.821 1.855 -0.042 1.765 1.760 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.802 1.856 -0.040 1.744 1.754 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.826 1.857 -0.044 1.778 1.743 1.772 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.743 1.754 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.831 1.858 -0.045 1.782 1.742 1.776 -0.108 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.751 1.763 1.761 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.797 1.857 -0.040 1.763 1.735 1.752 -0.101 -0.104 -0.098 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 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 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.764 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.769 -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 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.216 0.404 0.234 1.975 1.977 1.975 1.988 1.963 0.009 0.006 0.007 0.002 0.005 0.248 0.220 0.202 14 11.185 0.347 0.245 1.970 1.981 1.974 1.975 1.971 0.006 0.004 0.008 0.008 0.006 0.203 0.234 0.253 15 11.212 0.414 0.227 1.976 1.979 1.974 1.990 1.962 0.010 0.006 0.007 0.002 0.006 0.245 0.217 0.200 16 11.169 0.326 0.250 1.968 1.980 1.974 1.976 1.972 0.007 0.004 0.008 0.007 0.007 0.205 0.236 0.252 17 11.181 0.378 0.223 1.976 1.977 1.975 1.982 1.966 0.009 0.007 0.009 0.005 0.007 0.233 0.228 0.207 18 11.171 0.322 0.268 1.966 1.981 1.973 1.974 1.967 0.007 0.004 0.008 0.008 0.007 0.195 0.237 0.254 19 11.195 0.364 0.223 1.974 1.982 1.974 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.236 0.228 0.233 20 11.142 0.099 0.403 1.979 1.979 1.982 1.975 1.976 0.005 0.006 0.004 0.007 0.005 0.245 0.237 0.240 21 11.190 0.364 0.223 1.973 1.982 1.973 1.981 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.227 0.232 22 11.139 0.099 0.402 1.979 1.979 1.982 1.974 1.977 0.005 0.006 0.004 0.006 0.006 0.244 0.237 0.239 23 11.177 0.367 0.221 1.972 1.982 1.971 1.984 1.971 0.007 0.005 0.006 0.004 0.008 0.228 0.224 0.228 24 11.113 0.441 0.195 1.978 1.985 1.976 1.979 1.972 0.009 0.003 0.002 0.006 0.011 0.200 0.134 0.222 37 11.212 0.335 0.264 1.982 1.980 1.971 1.975 1.973 0.002 0.004 0.006 0.006 0.005 0.227 0.241 0.240 38 11.205 0.389 0.210 1.977 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.239 0.226 0.226 39 11.216 0.376 0.227 1.976 1.978 1.973 1.977 1.980 0.004 0.006 0.007 0.005 0.005 0.224 0.233 0.244 40 11.196 0.377 0.214 1.977 1.979 1.976 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.237 0.226 0.228 41 11.223 0.394 0.218 1.977 1.980 1.973 1.977 1.978 0.004 0.005 0.007 0.006 0.005 0.220 0.233 0.244 42 11.196 0.382 0.211 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.236 0.226 0.226 43 11.244 0.438 0.195 1.975 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.216 0.227 0.251 44 11.219 0.365 0.245 1.980 1.975 1.972 1.982 1.974 0.006 0.006 0.007 0.005 0.005 0.240 0.241 0.216 45 11.215 0.411 0.198 1.975 1.979 1.976 1.979 1.978 0.005 0.005 0.007 0.005 0.006 0.227 0.223 0.238 46 11.229 0.437 0.191 1.980 1.980 1.974 1.977 1.974 0.006 0.006 0.009 0.007 0.006 0.236 0.229 0.216 47 11.237 0.434 0.195 1.974 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.215 0.226 0.249 48 11.214 0.358 0.249 1.980 1.975 1.970 1.981 1.975 0.005 0.006 0.007 0.005 0.004 0.242 0.240 0.216 61 11.176 0.341 0.230 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.232 62 11.152 0.316 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.226 0.226 0.229 63 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.177 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 65 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 66 11.179 0.332 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.235 0.232 67 11.169 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.233 0.230 0.222 68 11.174 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.227 0.228 0.232 69 11.180 0.342 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.234 0.225 70 11.176 0.340 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.232 0.233 71 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.234 0.224 72 11.176 0.341 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.232 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.234 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.184 0.372 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 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 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 30. Mean atomic displacement = 0.0329 * Maximum dynamic memory allocated = 458 MB siesta: ============================== Begin CG move = 85 ============================== outcoor: Atomic coordinates (fractional): 0.49464059 0.43735744 0.37957640 2 1 O 0.48422700 0.91698123 0.37861880 2 2 O 0.98175120 0.15768208 0.38063974 2 3 O 0.99944624 0.65975649 0.38068856 2 4 O 0.65555998 0.16003441 0.38118177 2 5 O 0.63573856 0.65679321 0.38154143 2 6 O 0.81882845 0.44514019 0.37596164 2 7 O 0.81963611 0.89650533 0.38041209 2 8 O 0.14251573 0.43713347 0.38023428 2 9 O 0.14957757 0.91703993 0.37878374 2 10 O 0.31871637 0.17972240 0.37943709 2 11 O 0.31725941 0.66991158 0.38095157 2 12 O 0.64564496 0.31934762 0.37236512 3 13 Zn 0.64860351 0.84183481 0.36602550 3 14 Zn 0.98369437 0.31859447 0.37369766 3 15 Zn 0.98852099 0.83654111 0.36688831 3 16 Zn 0.31786167 0.34131735 0.36750332 3 17 Zn 0.31669558 0.85134668 0.36685257 3 18 Zn 0.48215156 0.08728371 0.36936630 3 19 Zn 0.67259267 0.52397399 0.34872116 3 20 Zn 0.15685730 0.08668027 0.36959249 3 21 Zn -0.04075902 0.52141307 0.34858418 3 22 Zn 0.81812555 0.06822406 0.37214002 3 23 Zn 0.81875724 0.61013011 0.39424561 3 24 Zn 0.64692414 0.34800699 0.32659865 2 25 O 0.65165985 0.83677228 0.32361714 2 26 O 0.98597254 0.34604738 0.32739087 2 27 O 0.98297069 0.83756253 0.32385432 2 28 O 0.31156583 0.34760782 0.32378317 2 29 O 0.31826339 0.83143858 0.32310045 2 30 O 0.48205421 0.08896594 0.32402200 2 31 O 0.48954974 0.59006562 0.33055422 2 32 O 0.15419016 0.08654487 0.32360699 2 33 O 0.14170243 0.59014925 0.32974313 2 34 O 0.81722848 0.09146045 0.32479061 2 35 O 0.81805957 0.57614749 0.32038431 2 36 O 0.81837759 0.39219665 0.30712400 3 37 Zn 0.81686305 0.92684809 0.30960414 3 38 Zn 0.14961118 0.42633936 0.30908152 3 39 Zn 0.15294089 0.92013151 0.30963303 3 40 Zn 0.48304594 0.41965995 0.30916392 3 41 Zn 0.48318484 0.92302425 0.30974660 3 42 Zn 0.64821342 0.17121040 0.31079239 3 43 Zn 0.65321516 0.68158613 0.30723792 3 44 Zn 0.31641941 0.17183685 0.30947713 3 45 Zn 0.31847789 0.66363051 0.31082081 3 46 Zn 0.98804520 0.17007585 0.31101128 3 47 Zn 0.98704773 0.68323543 0.30672598 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 0.16401873 0.59178431 0.37469318 1 133 Al 0.46916846 0.59310162 0.37454204 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: 86 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -7.7901 D Electric field for dipole correction = -0.000000 0.000000 0.002153 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.7997 -118091.3104 -118091.3105 0.0344 -4.0176 Dipole moment in unit cell = 0.0000 -0.0000 -3.3686 D Electric field for dipole correction = -0.000000 0.000000 0.000931 Ry/Bohr/e siesta: 2 -118091.0928 -118090.7187 -118090.7194 0.0458 -4.3704 Dipole moment in unit cell = 0.0000 -0.0000 -6.2905 D Electric field for dipole correction = -0.000000 0.000000 0.001739 Ry/Bohr/e siesta: 3 -118090.7940 -118091.1305 -118091.1305 0.0256 -4.1631 Dipole moment in unit cell = 0.0000 -0.0000 -6.3417 D Electric field for dipole correction = -0.000000 0.000000 0.001753 Ry/Bohr/e siesta: 4 -118090.7920 -118091.1267 -118091.1267 0.0251 -4.1572 Dipole moment in unit cell = 0.0000 -0.0000 -6.8827 D Electric field for dipole correction = -0.000000 0.000000 0.001902 Ry/Bohr/e siesta: 5 -118090.7821 -118090.8160 -118090.8160 0.0087 -4.0795 Dipole moment in unit cell = 0.0000 -0.0000 -6.8440 D Electric field for dipole correction = -0.000000 0.000000 0.001892 Ry/Bohr/e siesta: 6 -118090.7797 -118090.8053 -118090.8056 0.0064 -4.0885 Dipole moment in unit cell = 0.0000 -0.0000 -6.9509 D Electric field for dipole correction = -0.000000 0.000000 0.001921 Ry/Bohr/e siesta: 7 -118090.7762 -118090.7730 -118090.7732 0.0024 -4.0867 Dipole moment in unit cell = 0.0000 -0.0000 -6.9261 D Electric field for dipole correction = -0.000000 0.000000 0.001914 Ry/Bohr/e siesta: 8 -118090.7757 -118090.7706 -118090.7708 0.0011 -4.0919 Dipole moment in unit cell = 0.0000 -0.0000 -6.9398 D Electric field for dipole correction = -0.000000 0.000000 0.001918 Ry/Bohr/e siesta: 9 -118090.7755 -118090.7692 -118090.7693 0.0010 -4.0900 Dipole moment in unit cell = 0.0000 -0.0000 -6.9330 D Electric field for dipole correction = -0.000000 0.000000 0.001916 Ry/Bohr/e siesta: 10 -118090.7755 -118090.7712 -118090.7713 0.0004 -4.0886 Dipole moment in unit cell = 0.0000 -0.0000 -6.9313 D Electric field for dipole correction = -0.000000 0.000000 0.001916 Ry/Bohr/e siesta: E_KS(eV) = -118090.7721 siesta: Atomic forces (eV/Ang): 1 -0.528552 0.413448 -0.412338 2 0.356833 0.129604 -0.143176 3 0.183585 0.038438 0.018651 4 0.048019 -0.240178 -0.230744 5 -0.084597 0.002026 -0.034682 6 -0.055427 0.090644 -0.407875 7 -0.126997 -0.033957 0.102127 8 -0.327037 0.092279 0.049055 9 0.206661 0.277464 -0.493287 10 -0.060484 0.136036 -0.074677 11 0.065866 0.056454 -0.247752 12 -0.284866 -0.573294 -0.050853 13 0.018286 0.126727 0.198568 14 -0.042421 -0.157897 0.319736 15 0.256374 0.410696 0.307243 16 0.120078 0.378913 0.068368 17 -0.100783 -0.031161 0.201967 18 0.106204 -0.218144 -0.058815 19 -0.047859 -0.041139 0.285713 20 0.441062 -0.497631 -0.039791 21 0.098276 0.025532 0.121911 22 -0.130203 -0.188918 -0.064928 23 -0.063963 -0.010149 -0.168172 24 -0.204898 -0.098940 0.226887 25 0.158171 -0.062035 0.144355 26 0.043537 0.142178 -0.186135 27 0.060045 0.169125 -0.063656 28 -0.083402 0.030064 -0.188914 29 0.553985 -0.356430 0.061863 30 0.022171 -0.349868 -0.051880 31 0.100769 0.185349 -0.139474 32 0.105079 -0.089468 0.081694 33 -0.184361 0.179495 0.028060 34 0.042590 0.055905 0.328609 35 0.002218 0.165836 -0.209745 36 -0.090152 0.206998 -0.260273 37 -0.062290 0.356183 -0.071876 38 0.200684 0.235668 0.148989 39 0.178883 -0.287724 0.043847 40 -0.106880 0.291847 0.132066 41 -0.573290 0.149667 0.088734 42 -0.046652 -0.149407 0.067208 43 0.276988 -0.308477 0.058886 44 -0.285745 -0.178318 -0.194160 45 0.141741 0.152674 0.060523 46 -0.075742 0.422551 -0.006793 47 -0.229155 -0.118399 0.102336 48 -0.173676 -0.173455 0.310323 49 -0.003944 -0.032409 -0.049594 50 -0.007493 -0.146360 0.329875 51 -0.130209 0.331779 0.621033 52 -0.056235 -0.140627 0.238122 53 0.082396 0.285157 0.684706 54 0.061528 -0.100182 0.308419 55 0.024347 0.343890 0.912005 56 -0.035214 -0.166697 0.559871 57 -0.041939 0.332801 0.852765 58 0.042675 -0.192768 0.243889 59 0.016198 0.257796 0.532903 60 -0.008027 -0.394681 1.337478 61 0.003746 0.094215 0.122602 62 -0.030018 -0.032400 -0.096007 63 -0.025128 0.048182 0.120753 64 -0.113234 0.048814 -0.277433 65 0.028874 0.044539 0.148659 66 0.159583 0.021515 -0.318171 67 -0.019077 -0.362512 -0.183451 68 0.000346 0.218027 -0.005951 69 0.092870 -0.385594 -0.360777 70 0.055382 0.405239 -0.222307 71 -0.071051 -0.364561 -0.378968 72 -0.056798 0.369682 -0.204079 73 -0.000980 0.002583 -0.054232 74 0.002639 -0.001375 0.210440 75 0.010927 0.009153 -0.065447 76 0.031029 0.001325 0.128000 77 -0.005415 0.006418 -0.072481 78 -0.026876 0.004946 0.117645 79 0.000265 0.088402 0.107265 80 0.002042 -0.071693 0.043322 81 -0.002230 0.092151 0.094626 82 -0.015529 -0.084547 0.073173 83 0.002836 0.091480 0.108139 84 0.014578 -0.084291 0.076260 85 0.006448 -0.029694 0.099067 86 0.027749 0.102871 -0.016628 87 -0.003047 -0.027776 0.108641 88 -0.004303 0.099836 0.028970 89 -0.005510 -0.033505 0.102422 90 -0.026597 0.103949 -0.005737 91 0.002832 -0.048576 -0.170310 92 0.010399 0.024589 -0.109966 93 0.003032 -0.074960 -0.189460 94 0.000054 0.023228 -0.120991 95 -0.006741 -0.050185 -0.180567 96 -0.010950 0.027967 -0.107855 97 0.000489 0.039660 0.151729 98 0.001240 0.004886 0.185805 99 -0.002228 0.040118 0.153686 100 -0.005348 0.005901 0.195178 101 0.002263 0.039463 0.154271 102 0.005862 0.004885 0.195897 103 0.001713 -0.005244 0.050788 104 0.002148 -0.032665 0.017355 105 0.000596 -0.008510 0.041974 106 0.001389 -0.031757 0.011745 107 -0.001958 -0.007212 0.042464 108 -0.002416 -0.031332 0.015625 109 -0.001155 -0.169912 -0.161139 110 -0.003769 -0.166068 -0.188072 111 0.000814 -0.168745 -0.161196 112 0.003626 -0.165688 -0.187511 113 -0.000741 -0.167245 -0.163005 114 -0.000781 -0.164485 -0.193612 115 0.002496 0.047960 -0.209522 116 0.000500 0.089409 -0.206185 117 -0.003030 0.047680 -0.208830 118 -0.002384 0.087747 -0.207028 119 0.000235 0.046624 -0.209640 120 0.000010 0.086628 -0.202370 121 0.000315 0.073172 -0.344277 122 0.000906 0.059734 -0.335964 123 -0.000028 0.074976 -0.338186 124 0.000248 0.060222 -0.332118 125 -0.000378 0.072533 -0.352242 126 -0.000920 0.058432 -0.347308 127 -0.000018 -0.028979 -0.205601 128 0.000245 -0.031388 -0.207230 129 0.000032 -0.029508 -0.210500 130 -0.000054 -0.031741 -0.209446 131 0.000001 -0.027866 -0.197313 132 -0.000258 -0.029769 -0.195624 133 -0.002045 -0.036644 -0.243230 134 0.385718 -0.234317 -0.263104 ---------------------------------------- Tot 0.178239 0.782906 0.014626 ---------------------------------------- Max 1.337478 Res 0.202569 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.573294 constrained Stress-tensor-Voigt (kbar): -19.35 -15.63 -6.04 0.36 -0.05 -0.05 (Free)E + p*V (eV/cell) -118045.5343 Target enthalpy (eV/cell) -118090.7722 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 2.115 0.512 0.032 0.179 0.270 0.116 0.127 0.065 0.166 0.170 0.126 0.090 0.116 0.144 134 2.111 0.507 0.032 0.183 0.268 0.114 0.124 0.067 0.168 0.167 0.124 0.092 0.120 0.144 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.730 1.784 -0.003 1.687 1.825 1.668 -0.077 -0.101 -0.078 0.004 0.005 0.003 0.006 0.008 2 6.791 1.848 -0.032 1.690 1.885 1.669 -0.087 -0.142 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.792 1.842 -0.030 1.611 1.921 1.715 -0.062 -0.145 -0.088 0.006 0.006 0.003 0.006 0.007 4 6.757 1.804 -0.018 1.759 1.762 1.691 -0.095 -0.090 -0.082 0.008 0.006 0.005 0.003 0.005 5 6.787 1.845 -0.031 1.611 1.910 1.716 -0.061 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.739 1.802 -0.014 1.764 1.747 1.672 -0.094 -0.087 -0.076 0.007 0.006 0.005 0.003 0.005 7 6.786 1.896 -0.058 1.734 1.782 1.726 -0.112 -0.110 -0.107 0.007 0.007 0.006 0.006 0.009 8 6.798 1.861 -0.039 1.683 1.891 1.677 -0.089 -0.143 -0.073 0.007 0.006 0.005 0.006 0.005 9 6.725 1.785 -0.002 1.689 1.814 1.663 -0.078 -0.097 -0.076 0.004 0.005 0.003 0.005 0.008 10 6.796 1.847 -0.032 1.687 1.888 1.676 -0.087 -0.142 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.780 1.849 -0.031 1.638 1.901 1.695 -0.071 -0.143 -0.084 0.005 0.006 0.004 0.006 0.007 12 6.798 1.780 -0.009 1.747 1.790 1.706 -0.094 -0.074 -0.072 0.008 0.006 0.004 0.002 0.004 25 6.804 1.882 -0.053 1.756 1.755 1.747 -0.112 -0.111 -0.097 0.008 0.008 0.008 0.007 0.006 26 6.811 1.861 -0.045 1.721 1.765 1.781 -0.091 -0.108 -0.107 0.006 0.008 0.006 0.008 0.007 27 6.794 1.884 -0.052 1.743 1.747 1.752 -0.110 -0.109 -0.097 0.008 0.008 0.008 0.007 0.006 28 6.804 1.861 -0.043 1.721 1.762 1.771 -0.090 -0.107 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.794 1.857 -0.039 1.757 1.754 1.732 -0.103 -0.104 -0.091 0.006 0.007 0.005 0.007 0.006 30 6.796 1.856 -0.039 1.714 1.774 1.761 -0.093 -0.108 -0.101 0.006 0.007 0.005 0.007 0.006 31 6.793 1.862 -0.041 1.725 1.773 1.740 -0.094 -0.109 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.736 1.849 -0.033 1.795 1.669 1.706 -0.101 -0.079 -0.098 0.006 0.004 0.006 0.005 0.006 33 6.795 1.862 -0.041 1.725 1.779 1.736 -0.094 -0.110 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.743 1.853 -0.036 1.789 1.671 1.719 -0.101 -0.079 -0.101 0.007 0.005 0.007 0.005 0.007 35 6.771 1.863 -0.038 1.710 1.771 1.721 -0.090 -0.107 -0.089 0.006 0.007 0.006 0.007 0.006 36 6.819 1.889 -0.061 1.805 1.789 1.705 -0.123 -0.112 -0.109 0.007 0.006 0.008 0.005 0.009 49 6.833 1.857 -0.046 1.779 1.746 1.778 -0.108 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.766 1.759 1.763 -0.106 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.819 1.855 -0.043 1.770 1.739 1.774 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.822 1.855 -0.042 1.765 1.761 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.819 1.856 -0.043 1.771 1.736 1.775 -0.105 -0.100 -0.106 0.007 0.007 0.006 0.008 0.007 54 6.822 1.855 -0.042 1.765 1.761 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.802 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.826 1.858 -0.044 1.779 1.741 1.773 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.743 1.755 1.759 -0.098 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.831 1.858 -0.046 1.783 1.740 1.777 -0.109 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.751 1.764 1.762 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.795 1.857 -0.039 1.763 1.733 1.750 -0.100 -0.104 -0.098 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.042 1.769 1.745 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 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 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.764 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.218 0.407 0.233 1.975 1.977 1.975 1.988 1.963 0.009 0.006 0.007 0.002 0.005 0.247 0.219 0.202 14 11.186 0.348 0.245 1.970 1.981 1.974 1.975 1.970 0.007 0.004 0.008 0.007 0.006 0.204 0.234 0.253 15 11.212 0.415 0.226 1.976 1.979 1.974 1.990 1.962 0.010 0.006 0.007 0.002 0.006 0.244 0.216 0.200 16 11.168 0.325 0.250 1.968 1.980 1.973 1.976 1.972 0.007 0.004 0.008 0.007 0.007 0.206 0.235 0.251 17 11.183 0.379 0.224 1.976 1.977 1.975 1.983 1.966 0.009 0.007 0.009 0.005 0.007 0.233 0.227 0.208 18 11.164 0.316 0.267 1.965 1.981 1.972 1.975 1.968 0.008 0.003 0.008 0.008 0.007 0.198 0.235 0.252 19 11.194 0.361 0.224 1.974 1.982 1.974 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.237 0.228 0.232 20 11.140 0.087 0.412 1.979 1.979 1.982 1.974 1.976 0.005 0.006 0.004 0.007 0.005 0.247 0.238 0.239 21 11.187 0.361 0.224 1.973 1.982 1.973 1.981 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.227 0.231 22 11.135 0.087 0.410 1.979 1.979 1.982 1.974 1.977 0.005 0.006 0.004 0.006 0.005 0.245 0.238 0.238 23 11.177 0.367 0.221 1.972 1.982 1.971 1.984 1.971 0.007 0.005 0.006 0.004 0.008 0.228 0.223 0.228 24 11.112 0.440 0.194 1.978 1.985 1.977 1.979 1.972 0.009 0.003 0.002 0.006 0.010 0.199 0.134 0.222 37 11.210 0.327 0.268 1.982 1.980 1.971 1.975 1.973 0.002 0.004 0.006 0.006 0.005 0.227 0.241 0.240 38 11.204 0.387 0.211 1.977 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.239 0.226 0.226 39 11.214 0.374 0.229 1.975 1.978 1.973 1.977 1.980 0.004 0.006 0.007 0.006 0.005 0.223 0.232 0.245 40 11.196 0.377 0.214 1.977 1.979 1.976 1.979 1.975 0.006 0.005 0.007 0.005 0.005 0.237 0.226 0.228 41 11.221 0.394 0.219 1.976 1.980 1.973 1.977 1.978 0.004 0.005 0.007 0.006 0.005 0.218 0.233 0.245 42 11.196 0.383 0.210 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.226 43 11.241 0.431 0.199 1.974 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.216 0.227 0.251 44 11.221 0.372 0.243 1.980 1.975 1.971 1.982 1.974 0.006 0.006 0.007 0.006 0.005 0.240 0.241 0.214 45 11.216 0.413 0.197 1.975 1.979 1.976 1.980 1.978 0.005 0.005 0.008 0.005 0.006 0.227 0.223 0.238 46 11.231 0.443 0.189 1.980 1.979 1.973 1.976 1.974 0.006 0.007 0.010 0.007 0.006 0.237 0.227 0.215 47 11.235 0.430 0.197 1.974 1.980 1.977 1.979 1.978 0.005 0.005 0.008 0.006 0.006 0.215 0.226 0.249 48 11.215 0.362 0.248 1.980 1.975 1.970 1.981 1.975 0.006 0.006 0.007 0.006 0.004 0.241 0.240 0.214 61 11.176 0.342 0.230 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.151 0.315 0.243 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.226 0.226 0.229 63 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.232 64 11.178 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.235 0.232 65 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 66 11.180 0.332 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.236 0.232 67 11.169 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.233 0.230 0.222 68 11.174 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.227 0.228 0.232 69 11.180 0.342 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.234 0.224 70 11.176 0.340 0.234 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.232 0.233 71 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.234 0.224 72 11.176 0.341 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.234 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.184 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 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 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 460 MB siesta: ============================== Begin CG move = 86 ============================== outcoor: Atomic coordinates (fractional): 0.49396793 0.43909603 0.37952394 2 1 O 0.48486401 0.91755283 0.37840568 2 2 O 0.98200779 0.15770483 0.38041685 2 3 O 0.99870651 0.65900075 0.38010338 2 4 O 0.65528446 0.15986281 0.38096433 2 5 O 0.63631179 0.65628400 0.38102385 2 6 O 0.81891832 0.44451622 0.37563819 2 7 O 0.81974279 0.89654164 0.38064213 2 8 O 0.14319230 0.43827889 0.38022653 2 9 O 0.14917080 0.91725933 0.37853134 2 10 O 0.31846022 0.17998264 0.37926232 2 11 O 0.31660618 0.67220417 0.37888079 2 12 O 0.64363777 0.31909569 0.37220210 3 13 Zn 0.64911313 0.84245128 0.36617660 3 14 Zn 0.98532828 0.31867031 0.37356816 3 15 Zn 0.98841120 0.83614135 0.36708894 3 16 Zn 0.31792326 0.34184213 0.36749470 3 17 Zn 0.31595654 0.85056232 0.36701028 3 18 Zn 0.48174740 0.08741891 0.36927743 3 19 Zn 0.67532516 0.52363760 0.34869401 3 20 Zn 0.15679143 0.08653927 0.36959070 3 21 Zn -0.04379057 0.52118683 0.34851105 3 22 Zn 0.81823679 0.06807132 0.37211838 3 23 Zn 0.81858228 0.60918056 0.39417611 3 24 Zn 0.64667477 0.34786741 0.32637318 2 25 O 0.65184610 0.83682943 0.32348633 2 26 O 0.98651145 0.34608223 0.32721829 2 27 O 0.98272127 0.83771041 0.32379285 2 28 O 0.31076186 0.34886985 0.32364061 2 29 O 0.31824492 0.83127580 0.32300790 2 30 O 0.48239671 0.08941556 0.32389041 2 31 O 0.48857885 0.58971061 0.33134404 2 32 O 0.15392991 0.08665795 0.32349847 2 33 O 0.14209694 0.59069535 0.33049970 2 34 O 0.81709310 0.09159780 0.32465571 2 35 O 0.81831714 0.57477126 0.32005675 2 36 O 0.81865359 0.39089707 0.30704750 3 37 Zn 0.81701911 0.92689354 0.30963016 3 38 Zn 0.15011188 0.42753169 0.30898004 3 39 Zn 0.15298059 0.92001412 0.30962607 3 40 Zn 0.48294374 0.41934815 0.30910088 3 41 Zn 0.48301587 0.92329998 0.30970675 3 42 Zn 0.64841331 0.17094173 0.31086171 3 43 Zn 0.65382721 0.68124355 0.30714688 3 44 Zn 0.31621988 0.17188552 0.30946712 3 45 Zn 0.31888590 0.66291693 0.31098678 3 46 Zn 0.98815773 0.17018853 0.31103939 3 47 Zn 0.98698327 0.68337120 0.30667720 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 0.16436239 0.59263510 0.37278833 1 133 Al 0.46904956 0.59336012 0.37248549 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: 87 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -7.7498 D Electric field for dipole correction = -0.000000 0.000000 0.002142 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.8273 -118091.4598 -118091.4600 0.0419 -4.0497 Dipole moment in unit cell = 0.0000 -0.0000 -4.7498 D Electric field for dipole correction = -0.000000 0.000000 0.001313 Ry/Bohr/e siesta: 2 -118090.9769 -118090.7839 -118090.7846 0.0329 -4.3618 Dipole moment in unit cell = 0.0000 -0.0000 -6.4173 D Electric field for dipole correction = -0.000000 0.000000 0.001774 Ry/Bohr/e siesta: 3 -118090.8314 -118091.1652 -118091.1652 0.0223 -4.1818 Dipole moment in unit cell = 0.0000 -0.0000 -6.5289 D Electric field for dipole correction = -0.000000 0.000000 0.001805 Ry/Bohr/e siesta: 4 -118090.8267 -118091.1537 -118091.1538 0.0217 -4.1692 Dipole moment in unit cell = 0.0000 -0.0000 -7.1629 D Electric field for dipole correction = -0.000000 0.000000 0.001980 Ry/Bohr/e siesta: 5 -118090.8147 -118090.8515 -118090.8515 0.0068 -4.0916 Dipole moment in unit cell = 0.0000 -0.0000 -7.1511 D Electric field for dipole correction = -0.000000 0.000000 0.001977 Ry/Bohr/e siesta: 6 -118090.8114 -118090.8307 -118090.8310 0.0032 -4.0996 Dipole moment in unit cell = 0.0000 -0.0000 -7.2068 D Electric field for dipole correction = -0.000000 0.000000 0.001992 Ry/Bohr/e siesta: 7 -118090.8101 -118090.8079 -118090.8081 0.0023 -4.0979 Dipole moment in unit cell = 0.0000 -0.0000 -7.1753 D Electric field for dipole correction = -0.000000 0.000000 0.001983 Ry/Bohr/e siesta: 8 -118090.8097 -118090.8046 -118090.8048 0.0008 -4.1009 Dipole moment in unit cell = 0.0000 -0.0000 -7.1805 D Electric field for dipole correction = -0.000000 0.000000 0.001985 Ry/Bohr/e siesta: 9 -118090.8097 -118090.8039 -118090.8041 0.0008 -4.1000 Dipole moment in unit cell = 0.0000 -0.0000 -7.1770 D Electric field for dipole correction = -0.000000 0.000000 0.001984 Ry/Bohr/e siesta: 10 -118090.8097 -118090.8068 -118090.8070 0.0003 -4.0987 Dipole moment in unit cell = 0.0000 -0.0000 -7.1774 D Electric field for dipole correction = -0.000000 0.000000 0.001984 Ry/Bohr/e siesta: E_KS(eV) = -118090.8069 siesta: Atomic forces (eV/Ang): 1 -0.453658 0.136085 -0.489817 2 0.123434 0.091698 -0.154782 3 0.113273 0.053939 0.051960 4 0.051936 -0.260999 -0.186727 5 -0.049867 0.021458 -0.058396 6 -0.095018 0.067405 -0.565604 7 -0.181101 -0.147594 0.265099 8 -0.278213 0.137401 0.018325 9 0.194999 0.283635 -0.603273 10 -0.068503 0.188677 -0.012012 11 0.081362 0.065968 -0.272123 12 -0.016441 -0.899205 0.094194 13 -0.153094 0.240607 0.249572 14 -0.052344 -0.185958 0.239765 15 0.200691 0.458321 0.354449 16 0.039072 0.358931 0.037679 17 -0.135465 0.088230 0.272657 18 0.384594 -0.116324 -0.061712 19 -0.053719 -0.072554 0.291983 20 0.308361 -0.503874 -0.004996 21 0.123938 0.058255 0.092530 22 -0.164235 -0.212656 0.026927 23 -0.070747 0.019746 -0.146730 24 -0.179737 -0.105731 0.237539 25 0.144611 -0.026673 0.184923 26 0.008756 0.050957 -0.149149 27 0.093851 0.206827 -0.077720 28 -0.054949 -0.032204 -0.149680 29 0.666545 -0.470628 0.106738 30 0.036965 -0.364866 -0.101511 31 0.010250 0.154338 -0.113303 32 0.148448 -0.094699 -0.274539 33 -0.137136 0.155242 0.039737 34 0.012524 0.037597 -0.000347 35 0.052963 0.151505 -0.172779 36 -0.144942 0.330348 -0.414221 37 -0.081375 0.349725 -0.081378 38 0.173470 0.252388 0.108981 39 -0.000205 -0.195670 0.095070 40 -0.098178 0.303144 0.151764 41 -0.555627 0.118466 0.119730 42 -0.038867 -0.183859 0.109377 43 0.283647 -0.243049 -0.012017 44 -0.270649 -0.035889 -0.085432 45 0.161642 0.171818 0.073761 46 -0.116001 0.620952 -0.050505 47 -0.241054 -0.120576 0.080572 48 -0.189795 -0.125008 0.359755 49 -0.005523 -0.026470 -0.090610 50 -0.005240 -0.158854 0.312317 51 -0.130548 0.368952 0.606040 52 -0.058698 -0.148562 0.214337 53 0.078367 0.313890 0.684036 54 0.061387 -0.105346 0.276393 55 0.024394 0.350575 0.892421 56 -0.048798 -0.192345 0.562060 57 -0.040836 0.341932 0.834165 58 0.057056 -0.214101 0.259228 59 0.015476 0.272142 0.521977 60 -0.004547 -0.428779 1.381189 61 0.001494 0.096792 0.133317 62 -0.026410 -0.057900 -0.104944 63 -0.015937 0.050448 0.128821 64 -0.122022 0.047713 -0.300824 65 0.021925 0.043135 0.157357 66 0.166362 0.023971 -0.346690 67 -0.019311 -0.381365 -0.189352 68 -0.000680 0.235662 0.007465 69 0.080348 -0.403168 -0.360811 70 0.055282 0.435528 -0.221365 71 -0.056763 -0.385898 -0.378892 72 -0.056185 0.401491 -0.198353 73 -0.000542 0.001351 -0.063286 74 0.002464 0.001971 0.219502 75 0.009103 0.008883 -0.071670 76 0.032173 0.001841 0.136176 77 -0.004024 0.006477 -0.077982 78 -0.027544 0.005721 0.124612 79 -0.000086 0.093213 0.113000 80 0.002269 -0.077080 0.043158 81 0.001107 0.097515 0.093858 82 -0.015422 -0.091071 0.073080 83 -0.000135 0.097422 0.106344 84 0.014120 -0.091303 0.077688 85 0.005047 -0.033454 0.102489 86 0.028191 0.107051 -0.021563 87 -0.002813 -0.033094 0.109878 88 -0.004701 0.103969 0.025826 89 -0.004349 -0.037008 0.106700 90 -0.026675 0.107833 -0.011363 91 0.000901 -0.051466 -0.173384 92 0.010258 0.027573 -0.108410 93 0.002760 -0.079458 -0.189968 94 0.000483 0.027796 -0.119003 95 -0.004545 -0.053560 -0.183659 96 -0.011232 0.031423 -0.106503 97 0.000440 0.040895 0.150991 98 0.001328 0.003817 0.187579 99 -0.001934 0.041004 0.152102 100 -0.005354 0.004867 0.196809 101 0.002016 0.040328 0.152601 102 0.005809 0.003898 0.197787 103 0.001729 -0.004101 0.051777 104 0.002073 -0.033849 0.016525 105 0.000247 -0.007514 0.043164 106 0.001365 -0.032775 0.011216 107 -0.001620 -0.006268 0.043638 108 -0.002327 -0.032248 0.015064 109 -0.000829 -0.169759 -0.160300 110 -0.003787 -0.166142 -0.189223 111 0.000523 -0.168626 -0.160414 112 0.003573 -0.165732 -0.188575 113 -0.000769 -0.167139 -0.161914 114 -0.000703 -0.164616 -0.194779 115 0.002405 0.046512 -0.209565 116 0.000384 0.090761 -0.206195 117 -0.002935 0.046189 -0.208818 118 -0.002245 0.089161 -0.207146 119 0.000224 0.045364 -0.210117 120 -0.000011 0.087935 -0.202422 121 0.000249 0.073606 -0.344570 122 0.000903 0.059271 -0.335775 123 -0.000017 0.075473 -0.338548 124 0.000245 0.059719 -0.331968 125 -0.000333 0.072967 -0.352518 126 -0.000884 0.057993 -0.347133 127 -0.000030 -0.028880 -0.205519 128 0.000248 -0.031444 -0.207078 129 0.000033 -0.029404 -0.210423 130 -0.000058 -0.031810 -0.209300 131 0.000011 -0.027769 -0.197233 132 -0.000257 -0.029823 -0.195473 133 -0.107844 -0.166845 0.002531 134 0.168369 0.046317 0.178713 ---------------------------------------- Tot -0.427949 0.948965 0.234617 ---------------------------------------- Max 1.381189 Res 0.209132 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.899205 constrained Stress-tensor-Voigt (kbar): -19.77 -15.82 -6.54 0.41 0.06 -0.05 (Free)E + p*V (eV/cell) -118044.3360 Target enthalpy (eV/cell) -118090.8071 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 2.120 0.506 0.032 0.180 0.268 0.114 0.129 0.067 0.168 0.168 0.129 0.096 0.119 0.145 134 2.115 0.500 0.032 0.184 0.264 0.111 0.125 0.070 0.173 0.166 0.128 0.097 0.123 0.143 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.726 1.784 -0.003 1.688 1.824 1.664 -0.077 -0.101 -0.078 0.003 0.005 0.003 0.006 0.008 2 6.792 1.847 -0.031 1.691 1.886 1.669 -0.087 -0.142 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.793 1.842 -0.030 1.612 1.921 1.716 -0.062 -0.145 -0.088 0.006 0.006 0.003 0.006 0.007 4 6.755 1.804 -0.018 1.756 1.761 1.692 -0.096 -0.090 -0.082 0.008 0.006 0.005 0.003 0.005 5 6.786 1.845 -0.031 1.611 1.910 1.716 -0.062 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.733 1.802 -0.014 1.761 1.744 1.670 -0.094 -0.087 -0.075 0.007 0.006 0.005 0.003 0.005 7 6.789 1.898 -0.060 1.740 1.779 1.728 -0.114 -0.110 -0.107 0.007 0.007 0.006 0.006 0.009 8 6.798 1.862 -0.039 1.684 1.888 1.677 -0.089 -0.143 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.718 1.784 -0.000 1.683 1.815 1.659 -0.075 -0.098 -0.075 0.003 0.005 0.003 0.006 0.008 10 6.799 1.845 -0.031 1.690 1.891 1.676 -0.087 -0.143 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.780 1.848 -0.031 1.638 1.900 1.695 -0.071 -0.144 -0.084 0.005 0.006 0.004 0.006 0.007 12 6.804 1.780 -0.011 1.747 1.802 1.710 -0.097 -0.077 -0.074 0.008 0.006 0.004 0.002 0.004 25 6.804 1.881 -0.053 1.756 1.758 1.745 -0.112 -0.111 -0.096 0.008 0.008 0.008 0.007 0.006 26 6.808 1.861 -0.044 1.715 1.767 1.779 -0.090 -0.108 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.794 1.883 -0.052 1.742 1.749 1.751 -0.109 -0.109 -0.096 0.008 0.008 0.008 0.007 0.006 28 6.802 1.861 -0.042 1.717 1.764 1.770 -0.089 -0.107 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.794 1.857 -0.039 1.755 1.757 1.730 -0.103 -0.105 -0.090 0.006 0.007 0.005 0.007 0.006 30 6.794 1.855 -0.038 1.709 1.778 1.759 -0.092 -0.109 -0.100 0.006 0.007 0.005 0.007 0.006 31 6.794 1.862 -0.042 1.725 1.775 1.739 -0.095 -0.109 -0.094 0.006 0.008 0.006 0.007 0.006 32 6.746 1.838 -0.031 1.800 1.685 1.713 -0.102 -0.085 -0.101 0.006 0.004 0.007 0.005 0.006 33 6.796 1.862 -0.041 1.724 1.781 1.735 -0.094 -0.111 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.749 1.842 -0.032 1.794 1.679 1.725 -0.102 -0.083 -0.103 0.007 0.004 0.007 0.005 0.006 35 6.773 1.863 -0.038 1.709 1.774 1.721 -0.090 -0.108 -0.089 0.006 0.007 0.006 0.007 0.006 36 6.821 1.890 -0.062 1.807 1.789 1.705 -0.124 -0.112 -0.109 0.008 0.007 0.008 0.005 0.009 49 6.834 1.857 -0.046 1.778 1.748 1.778 -0.108 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.766 1.760 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.819 1.856 -0.043 1.770 1.737 1.775 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.822 1.855 -0.042 1.765 1.762 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.819 1.856 -0.043 1.771 1.735 1.776 -0.105 -0.099 -0.106 0.007 0.007 0.006 0.008 0.007 54 6.822 1.855 -0.042 1.765 1.761 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.801 1.856 -0.040 1.742 1.756 1.759 -0.098 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.827 1.858 -0.045 1.781 1.739 1.774 -0.108 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.742 1.756 1.759 -0.098 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.831 1.858 -0.046 1.784 1.738 1.777 -0.109 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.750 1.764 1.762 -0.100 -0.109 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.792 1.857 -0.039 1.763 1.730 1.749 -0.100 -0.103 -0.097 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.776 1.757 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.042 1.770 1.745 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 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 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.764 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.789 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.220 0.410 0.233 1.975 1.977 1.975 1.989 1.963 0.009 0.006 0.007 0.002 0.006 0.247 0.218 0.202 14 11.186 0.349 0.245 1.970 1.981 1.974 1.975 1.970 0.007 0.004 0.008 0.007 0.007 0.206 0.233 0.252 15 11.212 0.417 0.226 1.976 1.979 1.974 1.990 1.962 0.010 0.006 0.007 0.002 0.006 0.244 0.215 0.200 16 11.167 0.324 0.250 1.967 1.980 1.973 1.976 1.972 0.007 0.004 0.008 0.007 0.007 0.207 0.234 0.250 17 11.187 0.381 0.224 1.975 1.977 1.975 1.983 1.966 0.009 0.007 0.009 0.005 0.007 0.234 0.226 0.210 18 11.156 0.311 0.266 1.965 1.981 1.972 1.975 1.969 0.008 0.003 0.008 0.007 0.007 0.200 0.234 0.249 19 11.192 0.359 0.226 1.974 1.982 1.973 1.981 1.971 0.007 0.004 0.007 0.004 0.007 0.237 0.228 0.232 20 11.140 0.078 0.420 1.979 1.979 1.981 1.974 1.976 0.005 0.006 0.004 0.007 0.005 0.249 0.240 0.238 21 11.184 0.358 0.226 1.973 1.982 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.227 0.231 22 11.132 0.076 0.418 1.978 1.979 1.981 1.974 1.977 0.005 0.006 0.004 0.006 0.005 0.247 0.239 0.237 23 11.177 0.368 0.221 1.972 1.982 1.971 1.984 1.971 0.007 0.005 0.006 0.004 0.008 0.229 0.222 0.228 24 11.112 0.440 0.194 1.978 1.985 1.978 1.979 1.973 0.009 0.003 0.002 0.006 0.010 0.198 0.134 0.223 37 11.207 0.320 0.273 1.982 1.980 1.972 1.975 1.973 0.003 0.003 0.006 0.006 0.005 0.226 0.241 0.241 38 11.203 0.385 0.212 1.977 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.239 0.226 0.226 39 11.212 0.371 0.231 1.975 1.978 1.972 1.977 1.980 0.004 0.006 0.008 0.006 0.005 0.221 0.232 0.247 40 11.196 0.377 0.214 1.977 1.979 1.976 1.979 1.975 0.006 0.005 0.007 0.005 0.005 0.237 0.226 0.228 41 11.219 0.393 0.221 1.976 1.979 1.972 1.977 1.978 0.004 0.005 0.008 0.007 0.005 0.215 0.232 0.246 42 11.196 0.385 0.210 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.225 0.226 43 11.238 0.424 0.203 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.216 0.228 0.252 44 11.223 0.377 0.241 1.980 1.975 1.971 1.981 1.974 0.006 0.006 0.007 0.006 0.005 0.239 0.241 0.212 45 11.217 0.416 0.197 1.975 1.979 1.976 1.980 1.978 0.005 0.005 0.008 0.005 0.006 0.226 0.223 0.239 46 11.232 0.449 0.187 1.981 1.979 1.972 1.975 1.974 0.006 0.007 0.010 0.008 0.006 0.239 0.224 0.214 47 11.233 0.426 0.199 1.974 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.215 0.226 0.249 48 11.216 0.366 0.247 1.980 1.975 1.970 1.981 1.975 0.006 0.006 0.007 0.006 0.004 0.241 0.239 0.213 61 11.177 0.342 0.230 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.232 62 11.151 0.315 0.243 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.226 0.226 0.229 63 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.232 64 11.179 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.236 0.233 65 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 66 11.181 0.332 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.237 0.232 67 11.168 0.340 0.231 1.977 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.233 0.230 0.222 68 11.174 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.227 0.228 0.232 69 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.234 0.224 70 11.176 0.340 0.234 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.225 0.232 0.234 71 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.234 0.224 72 11.175 0.340 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.234 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.184 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.230 0.228 96 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 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 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 462 MB siesta: ============================== Begin CG move = 87 ============================== outcoor: Atomic coordinates (fractional): 0.49415180 0.43862078 0.37953828 2 1 O 0.48468989 0.91739658 0.37846393 2 2 O 0.98193765 0.15769861 0.38047778 2 3 O 0.99890872 0.65920733 0.38026334 2 4 O 0.65535978 0.15990972 0.38102377 2 5 O 0.63615510 0.65642319 0.38116533 2 6 O 0.81889376 0.44468678 0.37572661 2 7 O 0.81971363 0.89653171 0.38057925 2 8 O 0.14300736 0.43796579 0.38022864 2 9 O 0.14928200 0.91719936 0.37860034 2 10 O 0.31853024 0.17991150 0.37931009 2 11 O 0.31678474 0.67157749 0.37944685 2 12 O 0.64418644 0.31916455 0.37224666 3 13 Zn 0.64897382 0.84228276 0.36613529 3 14 Zn 0.98488165 0.31864958 0.37360356 3 15 Zn 0.98844121 0.83625063 0.36703409 3 16 Zn 0.31790642 0.34169868 0.36749705 3 17 Zn 0.31615856 0.85077673 0.36696717 3 18 Zn 0.48185788 0.08738196 0.36930172 3 19 Zn 0.67457823 0.52372955 0.34870143 3 20 Zn 0.15680944 0.08657781 0.36959119 3 21 Zn -0.04296189 0.52124867 0.34853104 3 22 Zn 0.81820638 0.06811307 0.37212430 3 23 Zn 0.81863011 0.60944012 0.39419511 3 24 Zn 0.64674294 0.34790557 0.32643481 2 25 O 0.65179519 0.83681381 0.32352209 2 26 O 0.98636414 0.34607270 0.32726546 2 27 O 0.98278945 0.83766999 0.32380965 2 28 O 0.31098162 0.34852487 0.32367958 2 29 O 0.31824997 0.83132029 0.32303320 2 30 O 0.48230309 0.08929265 0.32392638 2 31 O 0.48884424 0.58980766 0.33112814 2 32 O 0.15400105 0.08662704 0.32352813 2 33 O 0.14198910 0.59054608 0.33029289 2 34 O 0.81713011 0.09156025 0.32469259 2 35 O 0.81824673 0.57514745 0.32014629 2 36 O 0.81857815 0.39125232 0.30706841 3 37 Zn 0.81697645 0.92688111 0.30962305 3 38 Zn 0.14997502 0.42720577 0.30900778 3 39 Zn 0.15296974 0.92004621 0.30962797 3 40 Zn 0.48297168 0.41943338 0.30911811 3 41 Zn 0.48306206 0.92322461 0.30971764 3 42 Zn 0.64835867 0.17101517 0.31084276 3 43 Zn 0.65365990 0.68133719 0.30717177 3 44 Zn 0.31627443 0.17187222 0.30946986 3 45 Zn 0.31877437 0.66311199 0.31094141 3 46 Zn 0.98812697 0.17015773 0.31103171 3 47 Zn 0.98700089 0.68333408 0.30669054 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 0.16426845 0.59240253 0.37330902 1 133 Al 0.46908206 0.59328946 0.37304765 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: 88 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.8226 D Electric field for dipole correction = -0.000000 0.000000 0.001886 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.8205 -118090.6085 -118090.6087 0.0148 -4.1211 Dipole moment in unit cell = 0.0000 -0.0000 -8.3363 D Electric field for dipole correction = -0.000000 0.000000 0.002304 Ry/Bohr/e siesta: 2 -118090.8298 -118090.7925 -118090.7926 0.0172 -3.9823 Dipole moment in unit cell = 0.0000 -0.0000 -7.2289 D Electric field for dipole correction = -0.000000 0.000000 0.001998 Ry/Bohr/e siesta: 3 -118090.8138 -118090.6629 -118090.6657 0.0105 -4.0827 Dipole moment in unit cell = 0.0000 -0.0000 -7.2569 D Electric field for dipole correction = -0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 4 -118090.8135 -118090.6756 -118090.6759 0.0096 -4.0806 Dipole moment in unit cell = 0.0000 -0.0000 -7.1464 D Electric field for dipole correction = -0.000000 0.000000 0.001975 Ry/Bohr/e siesta: 5 -118090.8145 -118090.7825 -118090.7828 0.0022 -4.0978 Dipole moment in unit cell = 0.0000 -0.0000 -7.1365 D Electric field for dipole correction = -0.000000 0.000000 0.001973 Ry/Bohr/e siesta: 6 -118090.8142 -118090.8000 -118090.8001 0.0011 -4.0954 Dipole moment in unit cell = 0.0000 -0.0000 -7.1034 D Electric field for dipole correction = -0.000000 0.000000 0.001963 Ry/Bohr/e siesta: 7 -118090.8146 -118090.8093 -118090.8095 0.0008 -4.0969 Dipole moment in unit cell = 0.0000 -0.0000 -7.1140 D Electric field for dipole correction = -0.000000 0.000000 0.001966 Ry/Bohr/e siesta: 8 -118090.8144 -118090.8138 -118090.8140 0.0003 -4.0957 Dipole moment in unit cell = 0.0000 -0.0000 -7.1179 D Electric field for dipole correction = -0.000000 0.000000 0.001967 Ry/Bohr/e siesta: E_KS(eV) = -118090.8137 siesta: Atomic forces (eV/Ang): 1 -0.474777 0.206810 -0.472105 2 0.184768 0.101733 -0.152733 3 0.131828 0.049179 0.042964 4 0.051739 -0.260704 -0.203996 5 -0.060224 0.015486 -0.052950 6 -0.084586 0.074682 -0.520745 7 -0.164692 -0.114310 0.220114 8 -0.290750 0.125828 0.025672 9 0.197854 0.282015 -0.574383 10 -0.065729 0.173540 -0.030021 11 0.076756 0.063441 -0.264147 12 -0.089675 -0.801228 0.087381 13 -0.116512 0.215598 0.233918 14 -0.048119 -0.179599 0.260113 15 0.209443 0.443031 0.341300 16 0.060961 0.362484 0.051919 17 -0.125511 0.054884 0.253429 18 0.311179 -0.154328 -0.066329 19 -0.047040 -0.067494 0.290843 20 0.312345 -0.503870 -0.020101 21 0.115915 0.049746 0.098734 22 -0.186180 -0.205158 0.003361 23 -0.069408 0.012101 -0.152642 24 -0.186349 -0.107349 0.239279 25 0.148981 -0.037032 0.171973 26 0.017981 0.075688 -0.158340 27 0.083435 0.196018 -0.073320 28 -0.062216 -0.015497 -0.159463 29 0.635657 -0.441008 0.092945 30 0.032685 -0.363173 -0.084777 31 0.035596 0.162649 -0.121014 32 0.133736 -0.100532 -0.151495 33 -0.150394 0.161607 0.036607 34 0.027072 0.045583 0.114847 35 0.039168 0.155876 -0.183587 36 -0.131059 0.298716 -0.373635 37 -0.078471 0.363432 -0.080699 38 0.179256 0.248975 0.121113 39 0.048079 -0.222522 0.086017 40 -0.101731 0.300568 0.145548 41 -0.558562 0.129626 0.113104 42 -0.039467 -0.174503 0.097294 43 0.280503 -0.259681 0.004576 44 -0.279212 -0.077377 -0.110964 45 0.157528 0.165070 0.072021 46 -0.109694 0.569478 -0.026354 47 -0.238713 -0.120772 0.085604 48 -0.184850 -0.140423 0.349194 49 -0.005034 -0.028744 -0.079107 50 -0.005978 -0.155605 0.317207 51 -0.130368 0.358434 0.609939 52 -0.058232 -0.146270 0.220577 53 0.079546 0.305415 0.683980 54 0.061725 -0.103744 0.284795 55 0.024413 0.348946 0.898532 56 -0.044601 -0.185170 0.560904 57 -0.041100 0.339806 0.839726 58 0.052561 -0.207979 0.254428 59 0.015616 0.268695 0.524873 60 -0.005395 -0.419428 1.368796 61 0.002144 0.096019 0.130219 62 -0.027353 -0.051137 -0.102129 63 -0.018485 0.049710 0.126575 64 -0.120021 0.048058 -0.294702 65 0.023830 0.043369 0.154975 66 0.164847 0.023430 -0.339151 67 -0.019254 -0.376199 -0.187791 68 -0.000469 0.230840 0.004147 69 0.083701 -0.398442 -0.360949 70 0.055569 0.427533 -0.221485 71 -0.060646 -0.380143 -0.379073 72 -0.056549 0.393129 -0.199749 73 -0.000674 0.001621 -0.061116 74 0.002440 0.001146 0.217302 75 0.009583 0.008959 -0.070132 76 0.031990 0.001740 0.134022 77 -0.004342 0.006493 -0.076653 78 -0.027433 0.005516 0.122656 79 0.000008 0.091890 0.111507 80 0.002255 -0.075714 0.043188 81 0.000275 0.096186 0.093994 82 -0.015508 -0.089417 0.073052 83 0.000587 0.095976 0.106770 84 0.014257 -0.089532 0.077338 85 0.005415 -0.032503 0.101621 86 0.028069 0.105963 -0.020326 87 -0.002883 -0.031758 0.109539 88 -0.004603 0.102925 0.026664 89 -0.004644 -0.036125 0.105605 90 -0.026635 0.106807 -0.009985 91 0.001386 -0.050729 -0.172507 92 0.010320 0.026831 -0.108745 93 0.002831 -0.078317 -0.189801 94 0.000376 0.026633 -0.119443 95 -0.005101 -0.052700 -0.182791 96 -0.011189 0.030562 -0.106796 97 0.000445 0.040541 0.151134 98 0.001288 0.004043 0.187082 99 -0.002004 0.040736 0.152454 100 -0.005345 0.005105 0.196345 101 0.002075 0.040058 0.152980 102 0.005803 0.004106 0.197259 103 0.001736 -0.004356 0.051497 104 0.002087 -0.033498 0.016715 105 0.000342 -0.007722 0.042849 106 0.001377 -0.032473 0.011323 107 -0.001731 -0.006443 0.043323 108 -0.002350 -0.031983 0.015171 109 -0.000909 -0.169753 -0.160401 110 -0.003789 -0.166086 -0.188820 111 0.000593 -0.168615 -0.160491 112 0.003593 -0.165676 -0.188195 113 -0.000761 -0.167108 -0.162079 114 -0.000718 -0.164538 -0.194339 115 0.002434 0.046834 -0.209484 116 0.000420 0.090352 -0.206105 117 -0.002963 0.046523 -0.208750 118 -0.002282 0.088739 -0.207029 119 0.000224 0.045643 -0.209915 120 -0.000007 0.087537 -0.202316 121 0.000289 0.073435 -0.344727 122 0.000904 0.059364 -0.336066 123 -0.000023 0.075291 -0.338695 124 0.000232 0.059827 -0.332253 125 -0.000345 0.072805 -0.352684 126 -0.000881 0.058077 -0.347424 127 -0.000027 -0.028849 -0.205210 128 0.000248 -0.031381 -0.206781 129 0.000033 -0.029372 -0.210113 130 -0.000057 -0.031746 -0.209003 131 0.000009 -0.027738 -0.196923 132 -0.000258 -0.029761 -0.195175 133 -0.078171 -0.127558 -0.087994 134 0.229470 -0.026548 0.025306 ---------------------------------------- Tot -0.343232 0.898071 0.209034 ---------------------------------------- Max 1.368796 Res 0.205517 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.801228 constrained Stress-tensor-Voigt (kbar): -19.64 -15.77 -6.36 0.41 0.03 -0.06 (Free)E + p*V (eV/cell) -118044.7500 Target enthalpy (eV/cell) -118090.8139 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 2.119 0.508 0.032 0.179 0.269 0.114 0.128 0.067 0.167 0.168 0.128 0.094 0.118 0.145 134 2.115 0.503 0.032 0.184 0.265 0.112 0.124 0.069 0.171 0.167 0.127 0.096 0.122 0.144 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.727 1.784 -0.003 1.688 1.825 1.665 -0.077 -0.101 -0.078 0.004 0.005 0.003 0.006 0.008 2 6.792 1.847 -0.031 1.691 1.886 1.669 -0.087 -0.142 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.793 1.842 -0.030 1.612 1.921 1.716 -0.062 -0.145 -0.088 0.006 0.006 0.003 0.006 0.007 4 6.755 1.804 -0.018 1.757 1.761 1.692 -0.095 -0.090 -0.082 0.008 0.006 0.005 0.003 0.005 5 6.786 1.845 -0.031 1.611 1.910 1.716 -0.062 -0.144 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.735 1.802 -0.014 1.762 1.745 1.671 -0.094 -0.087 -0.075 0.007 0.006 0.005 0.003 0.005 7 6.788 1.897 -0.059 1.738 1.780 1.727 -0.113 -0.110 -0.107 0.007 0.007 0.006 0.006 0.009 8 6.798 1.862 -0.039 1.684 1.889 1.677 -0.090 -0.143 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.720 1.784 -0.000 1.685 1.815 1.660 -0.075 -0.097 -0.075 0.003 0.005 0.003 0.006 0.008 10 6.798 1.846 -0.031 1.689 1.890 1.676 -0.087 -0.143 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.780 1.848 -0.031 1.638 1.901 1.695 -0.071 -0.144 -0.084 0.005 0.006 0.004 0.006 0.007 12 6.803 1.780 -0.010 1.747 1.799 1.709 -0.096 -0.076 -0.073 0.008 0.006 0.004 0.002 0.004 25 6.804 1.882 -0.053 1.756 1.757 1.746 -0.112 -0.111 -0.096 0.008 0.008 0.008 0.007 0.006 26 6.809 1.861 -0.044 1.717 1.766 1.780 -0.091 -0.108 -0.107 0.006 0.008 0.006 0.008 0.007 27 6.794 1.884 -0.052 1.742 1.748 1.751 -0.110 -0.109 -0.096 0.008 0.008 0.008 0.007 0.006 28 6.802 1.861 -0.043 1.718 1.763 1.770 -0.090 -0.107 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.794 1.857 -0.039 1.756 1.756 1.730 -0.103 -0.105 -0.091 0.006 0.007 0.005 0.007 0.006 30 6.795 1.855 -0.038 1.711 1.777 1.759 -0.093 -0.109 -0.101 0.006 0.007 0.005 0.007 0.006 31 6.794 1.862 -0.042 1.725 1.775 1.739 -0.095 -0.109 -0.094 0.006 0.008 0.006 0.007 0.006 32 6.742 1.841 -0.031 1.799 1.679 1.711 -0.101 -0.083 -0.100 0.006 0.004 0.007 0.005 0.006 33 6.796 1.862 -0.041 1.724 1.781 1.735 -0.094 -0.111 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.747 1.845 -0.033 1.793 1.676 1.723 -0.102 -0.082 -0.103 0.007 0.004 0.007 0.005 0.006 35 6.772 1.863 -0.038 1.709 1.773 1.721 -0.090 -0.108 -0.089 0.006 0.007 0.006 0.007 0.006 36 6.820 1.890 -0.062 1.807 1.789 1.705 -0.124 -0.112 -0.109 0.007 0.007 0.008 0.005 0.009 49 6.834 1.857 -0.046 1.778 1.747 1.778 -0.108 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.766 1.760 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.819 1.856 -0.043 1.770 1.738 1.774 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.822 1.855 -0.042 1.765 1.762 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.819 1.856 -0.043 1.771 1.736 1.776 -0.105 -0.099 -0.106 0.007 0.007 0.006 0.008 0.007 54 6.822 1.855 -0.042 1.765 1.761 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.801 1.856 -0.040 1.742 1.756 1.759 -0.098 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.827 1.858 -0.045 1.781 1.740 1.774 -0.108 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.742 1.756 1.759 -0.098 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.831 1.858 -0.046 1.784 1.739 1.777 -0.109 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.793 1.857 -0.039 1.763 1.731 1.749 -0.100 -0.103 -0.097 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.776 1.757 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.042 1.770 1.745 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 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 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.764 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.789 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.219 0.409 0.233 1.975 1.977 1.975 1.988 1.963 0.009 0.006 0.007 0.002 0.006 0.247 0.219 0.202 14 11.186 0.348 0.245 1.970 1.981 1.974 1.975 1.970 0.007 0.004 0.008 0.007 0.007 0.205 0.234 0.252 15 11.212 0.416 0.226 1.976 1.979 1.974 1.990 1.962 0.010 0.006 0.007 0.002 0.006 0.244 0.215 0.200 16 11.167 0.324 0.250 1.967 1.980 1.973 1.976 1.972 0.007 0.004 0.008 0.007 0.007 0.207 0.234 0.250 17 11.186 0.380 0.224 1.975 1.977 1.975 1.982 1.966 0.009 0.007 0.009 0.005 0.007 0.234 0.226 0.210 18 11.158 0.312 0.266 1.965 1.981 1.972 1.975 1.969 0.008 0.003 0.008 0.008 0.007 0.200 0.234 0.250 19 11.193 0.360 0.225 1.974 1.982 1.973 1.981 1.972 0.007 0.004 0.007 0.004 0.007 0.237 0.228 0.232 20 11.140 0.080 0.417 1.979 1.979 1.981 1.974 1.976 0.005 0.006 0.004 0.007 0.005 0.249 0.239 0.238 21 11.185 0.359 0.225 1.973 1.982 1.973 1.981 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.227 0.231 22 11.133 0.079 0.416 1.979 1.979 1.981 1.974 1.977 0.005 0.006 0.004 0.006 0.005 0.247 0.239 0.237 23 11.177 0.368 0.221 1.972 1.982 1.971 1.984 1.971 0.007 0.005 0.006 0.004 0.008 0.228 0.222 0.228 24 11.112 0.440 0.194 1.978 1.985 1.977 1.979 1.973 0.009 0.003 0.002 0.006 0.010 0.198 0.134 0.223 37 11.207 0.322 0.272 1.982 1.980 1.971 1.975 1.973 0.002 0.004 0.006 0.006 0.005 0.226 0.241 0.241 38 11.203 0.385 0.212 1.977 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.005 0.239 0.226 0.226 39 11.212 0.372 0.231 1.975 1.978 1.972 1.977 1.980 0.004 0.006 0.007 0.006 0.005 0.222 0.232 0.246 40 11.196 0.377 0.214 1.977 1.979 1.976 1.979 1.975 0.006 0.005 0.007 0.005 0.005 0.237 0.226 0.228 41 11.220 0.394 0.220 1.976 1.980 1.973 1.977 1.978 0.004 0.005 0.008 0.006 0.005 0.216 0.232 0.246 42 11.196 0.384 0.210 1.977 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.225 0.226 43 11.239 0.426 0.201 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.216 0.228 0.252 44 11.223 0.376 0.242 1.980 1.975 1.971 1.981 1.974 0.006 0.006 0.007 0.006 0.005 0.240 0.241 0.213 45 11.217 0.415 0.197 1.975 1.979 1.976 1.980 1.978 0.005 0.005 0.008 0.005 0.006 0.226 0.223 0.238 46 11.231 0.448 0.188 1.981 1.979 1.972 1.975 1.974 0.006 0.007 0.010 0.007 0.006 0.238 0.225 0.214 47 11.234 0.428 0.199 1.974 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.215 0.226 0.249 48 11.216 0.365 0.247 1.980 1.975 1.970 1.981 1.975 0.006 0.006 0.007 0.006 0.004 0.241 0.239 0.213 61 11.176 0.342 0.230 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.232 62 11.151 0.315 0.243 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.226 0.226 0.229 63 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.229 0.232 64 11.179 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.235 0.232 65 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 66 11.181 0.332 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.236 0.232 67 11.168 0.340 0.231 1.977 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.233 0.230 0.222 68 11.174 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.227 0.228 0.232 69 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.234 0.224 70 11.176 0.340 0.234 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.225 0.232 0.234 71 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.234 0.224 72 11.175 0.340 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.234 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.184 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.230 0.228 96 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 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 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 31. Mean atomic displacement = 0.0567 * Maximum dynamic memory allocated = 463 MB siesta: ============================== Begin CG move = 88 ============================== outcoor: Atomic coordinates (fractional): 0.48795550 0.44204567 0.37835473 2 1 O 0.48737609 0.91887361 0.37793739 2 2 O 0.98370926 0.15822693 0.38041876 2 3 O 0.99898855 0.65594151 0.37933998 2 4 O 0.65443450 0.15994517 0.38073609 2 5 O 0.63555873 0.65682728 0.37952317 2 6 O 0.81698105 0.44304054 0.37602364 2 7 O 0.81629884 0.89786742 0.38080999 2 8 O 0.14587973 0.44173871 0.37882975 2 9 O 0.14819447 0.91916555 0.37834268 2 10 O 0.31926476 0.18076212 0.37854139 2 11 O 0.31522906 0.66492045 0.37814230 2 12 O 0.64131680 0.32122313 0.37269466 3 13 Zn 0.64876896 0.84086567 0.36687687 3 14 Zn 0.98859434 0.32331441 0.37433658 3 15 Zn 0.98909316 0.83972915 0.36730696 3 16 Zn 0.31644371 0.34265401 0.36810545 3 17 Zn 0.31935566 0.84859668 0.36692178 3 18 Zn 0.48099678 0.08677876 0.36994210 3 19 Zn 0.68033166 0.51824095 0.34863279 3 20 Zn 0.15815373 0.08699211 0.36982936 3 21 Zn -0.04741866 0.51894852 0.34848564 3 22 Zn 0.81745401 0.06812712 0.37173820 3 23 Zn 0.81626328 0.60762788 0.39472461 3 24 Zn 0.64835009 0.34741807 0.32668682 2 25 O 0.65214760 0.83764312 0.32304223 2 26 O 0.98776114 0.34813760 0.32696123 2 27 O 0.98185936 0.83761706 0.32337785 2 28 O 0.31802926 0.34486085 0.32380063 2 29 O 0.31862910 0.82742264 0.32275979 2 30 O 0.48298154 0.09131413 0.32353648 2 31 O 0.48973986 0.58850174 0.33133909 2 32 O 0.15200371 0.08839122 0.32353745 2 33 O 0.14260325 0.59142025 0.33112552 2 34 O 0.81750150 0.09328258 0.32414849 2 35 O 0.81686090 0.57724743 0.31900012 2 36 O 0.81783756 0.39408174 0.30681664 3 37 Zn 0.81924422 0.92950473 0.30993587 3 38 Zn 0.15091929 0.42576383 0.30914211 3 39 Zn 0.15177667 0.92308734 0.30997591 3 40 Zn 0.47618659 0.42055367 0.30934628 3 41 Zn 0.48246419 0.92161101 0.30992446 3 42 Zn 0.65187485 0.16811670 0.31090462 3 43 Zn 0.65075384 0.68028128 0.30683595 3 44 Zn 0.31802076 0.17362525 0.30963723 3 45 Zn 0.31775537 0.66851426 0.31099903 3 46 Zn 0.98534161 0.16898374 0.31125994 3 47 Zn 0.98473300 0.68197255 0.30750182 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 0.16358102 0.59169847 0.37170060 1 133 Al 0.47175171 0.59320256 0.37160295 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: 89 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -5.0946 D Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.2074 -118091.7250 -118091.7252 0.0901 -4.1265 Dipole moment in unit cell = 0.0000 -0.0000 -10.1034 D Electric field for dipole correction = -0.000000 0.000000 0.002793 Ry/Bohr/e siesta: 2 -118092.4205 -118090.4853 -118090.4853 0.3342 -3.6913 Dipole moment in unit cell = 0.0000 -0.0000 -6.4222 D Electric field for dipole correction = -0.000000 0.000000 0.001775 Ry/Bohr/e siesta: 3 -118090.9931 -118091.5015 -118091.5207 0.0539 -4.0546 Dipole moment in unit cell = 0.0000 -0.0000 -7.0268 D Electric field for dipole correction = -0.000000 0.000000 0.001942 Ry/Bohr/e siesta: 4 -118091.0096 -118091.3495 -118091.3497 0.0379 -4.0286 Dipole moment in unit cell = 0.0000 -0.0000 -6.6182 D Electric field for dipole correction = -0.000000 0.000000 0.001829 Ry/Bohr/e siesta: 5 -118090.9769 -118091.3115 -118091.3128 0.0342 -4.0739 Dipole moment in unit cell = 0.0000 -0.0000 -5.9077 D Electric field for dipole correction = -0.000000 0.000000 0.001633 Ry/Bohr/e siesta: 6 -118090.9921 -118091.0008 -118091.0011 0.0142 -4.1921 Dipole moment in unit cell = 0.0000 -0.0000 -6.0754 D Electric field for dipole correction = -0.000000 0.000000 0.001679 Ry/Bohr/e siesta: 7 -118090.9790 -118090.9660 -118090.9661 0.0115 -4.1598 Dipole moment in unit cell = 0.0000 -0.0000 -6.4192 D Electric field for dipole correction = -0.000000 0.000000 0.001774 Ry/Bohr/e siesta: 8 -118090.9623 -118090.9110 -118090.9110 0.0064 -4.0801 Dipole moment in unit cell = 0.0000 -0.0000 -6.2321 D Electric field for dipole correction = -0.000000 0.000000 0.001723 Ry/Bohr/e siesta: 9 -118090.9602 -118090.9177 -118090.9177 0.0027 -4.1003 Dipole moment in unit cell = 0.0000 -0.0000 -6.1562 D Electric field for dipole correction = -0.000000 0.000000 0.001702 Ry/Bohr/e siesta: 10 -118090.9606 -118090.9210 -118090.9211 0.0023 -4.1091 Dipole moment in unit cell = 0.0000 -0.0000 -6.2134 D Electric field for dipole correction = -0.000000 0.000000 0.001717 Ry/Bohr/e siesta: 11 -118090.9598 -118090.9384 -118090.9385 0.0011 -4.1076 Dipole moment in unit cell = 0.0000 -0.0000 -6.2131 D Electric field for dipole correction = -0.000000 0.000000 0.001717 Ry/Bohr/e siesta: 12 -118090.9598 -118090.9392 -118090.9392 0.0011 -4.1078 Dipole moment in unit cell = 0.0000 -0.0000 -6.2111 D Electric field for dipole correction = -0.000000 0.000000 0.001717 Ry/Bohr/e siesta: 13 -118090.9598 -118090.9498 -118090.9498 0.0005 -4.1063 Dipole moment in unit cell = 0.0000 -0.0000 -6.2113 D Electric field for dipole correction = -0.000000 0.000000 0.001717 Ry/Bohr/e siesta: E_KS(eV) = -118090.9500 siesta: Atomic forces (eV/Ang): 1 0.154583 -0.862082 -0.043632 2 -0.448840 -0.133618 0.115070 3 -0.221538 0.627955 -0.078321 4 -0.694103 -0.023377 0.047117 5 0.051493 0.302571 -0.027682 6 0.557997 0.039363 0.030494 7 0.003124 -0.130756 0.574170 8 0.541472 0.063029 0.039428 9 -0.149226 -1.007544 -0.118946 10 0.901668 -0.194718 -0.031939 11 0.009829 -0.042578 -0.035807 12 0.652794 0.240558 0.286473 13 -0.271614 -0.460721 0.251970 14 0.035009 -0.530319 -0.244595 15 0.181298 -0.731040 0.151556 16 -0.514737 -0.382902 -0.089886 17 0.114980 0.275797 -0.182966 18 -0.534633 -0.166063 0.132980 19 0.053342 0.288472 -0.214220 20 -0.032249 -0.063697 -0.531881 21 0.111438 0.170872 -0.135475 22 0.234541 -0.009119 -0.294411 23 0.173809 0.375551 0.112691 24 0.222138 0.149399 -0.200784 25 -0.107547 0.215009 0.030646 26 0.107452 -0.049026 0.090162 27 -0.143665 0.118579 0.052797 28 0.130051 0.179559 0.223442 29 -0.896538 -0.178560 0.289627 30 -0.194057 1.127643 0.361701 31 0.054445 -0.297411 0.037219 32 0.199535 0.085583 -0.564683 33 0.167613 0.172053 0.073961 34 -0.096438 -0.131427 -0.478447 35 0.151362 -0.112029 0.355696 36 0.010888 0.047691 0.118358 37 -0.013306 -0.122250 -0.006356 38 -0.299854 -0.177860 -0.209313 39 0.457475 -0.409182 0.179884 40 0.097265 -0.288356 -0.033043 41 0.573610 0.237174 -0.167746 42 0.111905 0.305127 0.006362 43 -0.568009 0.333573 -0.215798 44 -0.159160 0.307552 0.213449 45 -0.165067 -0.251784 -0.089397 46 0.021020 -0.480205 -0.389639 47 0.212277 0.333060 -0.198097 48 0.057595 -0.118115 -0.327031 49 0.011185 -0.021449 -0.267528 50 0.009254 -0.099904 0.396457 51 -0.084956 0.352376 0.748750 52 -0.030332 -0.125995 0.379406 53 0.069090 0.331544 0.758491 54 0.022112 -0.124484 0.340520 55 0.068929 0.339042 0.886304 56 -0.090657 -0.205740 0.390866 57 -0.060280 0.346714 0.880423 58 0.079039 -0.205736 0.539900 59 -0.009276 0.280838 0.532755 60 0.000367 -0.404356 1.387914 61 -0.010314 0.074868 0.093134 62 0.016192 -0.004686 -0.095047 63 -0.021516 0.052309 0.166201 64 -0.121456 0.026732 -0.306239 65 0.043311 0.053029 0.164542 66 0.117055 0.071456 -0.312269 67 0.010830 -0.403183 -0.218820 68 -0.003109 0.254122 -0.012130 69 0.076251 -0.420941 -0.363598 70 0.040367 0.381076 -0.166668 71 -0.094321 -0.399513 -0.342379 72 -0.035204 0.417961 -0.162577 73 0.001530 0.006424 -0.074598 74 -0.003473 -0.004899 0.211426 75 0.009675 0.008968 -0.077307 76 0.029810 0.003406 0.131232 77 -0.006362 0.008368 -0.081349 78 -0.021158 -0.002626 0.120385 79 -0.004275 0.094856 0.107401 80 0.000454 -0.078266 0.040862 81 0.002192 0.099220 0.106678 82 -0.011759 -0.087464 0.059225 83 0.002723 0.099049 0.108397 84 0.012979 -0.092684 0.073372 85 0.002956 -0.040912 0.102876 86 0.026903 0.110794 -0.009166 87 -0.001911 -0.034198 0.114841 88 -0.004371 0.103486 0.026172 89 -0.003234 -0.041116 0.110253 90 -0.025528 0.108244 -0.009419 91 0.005904 -0.048272 -0.175487 92 0.006245 0.025562 -0.105760 93 -0.000629 -0.074035 -0.191595 94 0.003107 0.027676 -0.112664 95 -0.006034 -0.051836 -0.180497 96 -0.009884 0.031893 -0.102936 97 0.000227 0.041192 0.149784 98 0.001198 0.003724 0.185989 99 -0.001520 0.042712 0.151638 100 -0.005073 0.003715 0.194571 101 0.001800 0.041245 0.150957 102 0.005535 0.003516 0.195609 103 0.002263 -0.004984 0.052127 104 0.001788 -0.033430 0.013994 105 0.000415 -0.007827 0.042649 106 0.001086 -0.032601 0.010132 107 -0.002321 -0.006862 0.043659 108 -0.001707 -0.031595 0.013190 109 -0.000658 -0.169888 -0.159247 110 -0.003639 -0.165291 -0.188265 111 0.000680 -0.169135 -0.159660 112 0.003367 -0.164622 -0.187707 113 -0.001095 -0.167894 -0.160635 114 -0.000654 -0.163320 -0.193555 115 0.002454 0.045917 -0.209868 116 0.000184 0.090699 -0.204881 117 -0.003170 0.045423 -0.208430 118 -0.001878 0.089016 -0.206247 119 0.000402 0.044805 -0.209541 120 -0.000181 0.087795 -0.201832 121 0.000200 0.073734 -0.344748 122 0.000843 0.059221 -0.336046 123 0.000050 0.075675 -0.338654 124 0.000229 0.059540 -0.332299 125 -0.000346 0.073139 -0.352638 126 -0.000832 0.057891 -0.347413 127 -0.000052 -0.028858 -0.205430 128 0.000247 -0.031389 -0.206976 129 0.000042 -0.029381 -0.210317 130 -0.000048 -0.031788 -0.209211 131 0.000026 -0.027744 -0.197126 132 -0.000267 -0.029772 -0.195374 133 -0.115145 0.399445 -0.307776 134 -0.609349 0.434798 -0.190512 ---------------------------------------- Tot 0.124952 -0.144030 -0.384178 ---------------------------------------- Max 1.387914 Res 0.254788 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.127643 constrained Stress-tensor-Voigt (kbar): -20.70 -17.82 -6.50 -0.42 0.17 -0.06 (Free)E + p*V (eV/cell) -118041.2940 Target enthalpy (eV/cell) -118090.9500 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 2.056 0.446 0.036 0.179 0.267 0.111 0.117 0.067 0.162 0.168 0.132 0.098 0.126 0.145 134 2.075 0.459 0.035 0.181 0.267 0.110 0.119 0.068 0.167 0.167 0.132 0.098 0.127 0.145 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.757 1.783 -0.007 1.721 1.839 1.669 -0.090 -0.102 -0.080 0.003 0.004 0.003 0.006 0.008 2 6.805 1.842 -0.031 1.688 1.905 1.675 -0.086 -0.145 -0.073 0.007 0.007 0.004 0.006 0.006 3 6.783 1.844 -0.030 1.604 1.923 1.711 -0.065 -0.146 -0.086 0.006 0.006 0.003 0.006 0.007 4 6.749 1.805 -0.018 1.756 1.753 1.697 -0.096 -0.088 -0.084 0.007 0.006 0.004 0.003 0.005 5 6.789 1.844 -0.031 1.610 1.921 1.714 -0.064 -0.146 -0.088 0.006 0.006 0.003 0.006 0.007 6 6.750 1.804 -0.017 1.758 1.751 1.695 -0.096 -0.087 -0.083 0.007 0.006 0.005 0.003 0.005 7 6.792 1.900 -0.062 1.749 1.769 1.733 -0.115 -0.108 -0.109 0.007 0.007 0.007 0.006 0.010 8 6.800 1.861 -0.039 1.683 1.892 1.678 -0.089 -0.144 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.760 1.784 -0.007 1.729 1.833 1.669 -0.092 -0.101 -0.080 0.003 0.005 0.003 0.006 0.008 10 6.799 1.843 -0.031 1.687 1.900 1.673 -0.085 -0.144 -0.074 0.007 0.006 0.004 0.006 0.006 11 6.795 1.841 -0.031 1.638 1.923 1.700 -0.071 -0.147 -0.086 0.006 0.006 0.003 0.006 0.007 12 6.825 1.772 -0.010 1.768 1.806 1.730 -0.102 -0.078 -0.084 0.007 0.005 0.004 0.002 0.004 25 6.792 1.881 -0.050 1.746 1.748 1.747 -0.110 -0.109 -0.097 0.008 0.007 0.007 0.007 0.006 26 6.801 1.859 -0.041 1.713 1.772 1.768 -0.090 -0.109 -0.104 0.006 0.007 0.005 0.008 0.007 27 6.791 1.883 -0.051 1.738 1.753 1.745 -0.109 -0.109 -0.096 0.008 0.007 0.008 0.007 0.006 28 6.807 1.859 -0.043 1.715 1.774 1.771 -0.089 -0.110 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.807 1.858 -0.041 1.751 1.768 1.738 -0.102 -0.108 -0.091 0.007 0.008 0.006 0.007 0.006 30 6.809 1.854 -0.040 1.708 1.787 1.772 -0.089 -0.111 -0.106 0.006 0.008 0.005 0.007 0.007 31 6.792 1.861 -0.040 1.725 1.783 1.728 -0.095 -0.110 -0.091 0.006 0.007 0.006 0.007 0.006 32 6.748 1.832 -0.028 1.793 1.692 1.720 -0.100 -0.087 -0.102 0.006 0.004 0.007 0.005 0.006 33 6.797 1.861 -0.041 1.720 1.787 1.736 -0.093 -0.111 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.752 1.833 -0.029 1.792 1.693 1.725 -0.102 -0.087 -0.103 0.006 0.004 0.007 0.005 0.006 35 6.798 1.863 -0.043 1.720 1.792 1.727 -0.093 -0.112 -0.089 0.007 0.007 0.006 0.008 0.007 36 6.822 1.890 -0.062 1.805 1.783 1.714 -0.123 -0.112 -0.110 0.007 0.007 0.008 0.006 0.009 49 6.838 1.858 -0.047 1.782 1.746 1.781 -0.109 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.763 1.761 1.761 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.818 1.856 -0.043 1.771 1.733 1.775 -0.105 -0.099 -0.106 0.007 0.007 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.765 1.760 1.761 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.817 1.856 -0.042 1.770 1.736 1.774 -0.104 -0.100 -0.106 0.007 0.007 0.006 0.008 0.007 54 6.821 1.855 -0.042 1.765 1.761 1.761 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.802 1.856 -0.040 1.742 1.757 1.759 -0.098 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.830 1.858 -0.045 1.783 1.741 1.775 -0.108 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.039 1.741 1.755 1.759 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.825 1.857 -0.044 1.779 1.740 1.772 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.748 1.765 1.761 -0.100 -0.109 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.793 1.856 -0.039 1.764 1.729 1.750 -0.100 -0.103 -0.097 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.042 1.770 1.745 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 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 -0.042 1.769 1.745 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 1.764 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.223 0.420 0.227 1.975 1.978 1.975 1.989 1.963 0.009 0.006 0.007 0.002 0.006 0.246 0.219 0.200 14 11.175 0.335 0.249 1.967 1.981 1.974 1.975 1.970 0.007 0.004 0.008 0.007 0.007 0.206 0.237 0.249 15 11.222 0.432 0.220 1.975 1.979 1.974 1.990 1.964 0.010 0.005 0.007 0.002 0.006 0.246 0.212 0.199 16 11.178 0.344 0.243 1.967 1.981 1.974 1.976 1.971 0.007 0.004 0.008 0.007 0.007 0.206 0.234 0.249 17 11.162 0.354 0.233 1.974 1.978 1.974 1.983 1.965 0.009 0.007 0.008 0.004 0.007 0.230 0.224 0.209 18 11.168 0.338 0.250 1.965 1.982 1.973 1.977 1.971 0.008 0.003 0.008 0.007 0.008 0.199 0.229 0.248 19 11.183 0.353 0.229 1.973 1.983 1.972 1.982 1.970 0.007 0.004 0.006 0.004 0.007 0.233 0.230 0.230 20 11.144 0.066 0.429 1.978 1.979 1.981 1.975 1.977 0.005 0.006 0.004 0.006 0.005 0.252 0.241 0.242 21 11.181 0.353 0.228 1.972 1.982 1.972 1.982 1.970 0.007 0.004 0.006 0.004 0.007 0.233 0.229 0.230 22 11.146 0.066 0.429 1.978 1.979 1.981 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.252 0.243 0.241 23 11.182 0.373 0.219 1.972 1.982 1.972 1.984 1.970 0.007 0.005 0.006 0.004 0.008 0.229 0.221 0.229 24 11.121 0.458 0.186 1.979 1.985 1.979 1.979 1.975 0.009 0.003 0.002 0.006 0.010 0.195 0.129 0.224 37 11.210 0.313 0.279 1.982 1.980 1.970 1.976 1.973 0.003 0.003 0.006 0.006 0.005 0.227 0.245 0.241 38 11.197 0.376 0.216 1.976 1.978 1.976 1.981 1.975 0.006 0.005 0.007 0.004 0.006 0.235 0.228 0.228 39 11.219 0.394 0.218 1.976 1.978 1.972 1.978 1.980 0.004 0.006 0.008 0.006 0.005 0.218 0.232 0.245 40 11.201 0.388 0.209 1.977 1.979 1.976 1.981 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.227 0.225 41 11.207 0.379 0.226 1.974 1.979 1.973 1.976 1.979 0.004 0.006 0.008 0.006 0.005 0.217 0.231 0.245 42 11.201 0.391 0.206 1.976 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.226 43 11.220 0.404 0.212 1.974 1.981 1.977 1.978 1.976 0.005 0.004 0.008 0.006 0.006 0.214 0.228 0.248 44 11.211 0.369 0.241 1.980 1.976 1.970 1.981 1.974 0.006 0.006 0.007 0.006 0.005 0.239 0.239 0.211 45 11.204 0.400 0.203 1.975 1.979 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.237 46 11.215 0.416 0.206 1.981 1.977 1.972 1.975 1.971 0.006 0.007 0.010 0.007 0.006 0.239 0.225 0.215 47 11.221 0.408 0.209 1.973 1.981 1.977 1.979 1.976 0.005 0.004 0.008 0.006 0.006 0.214 0.227 0.247 48 11.208 0.359 0.246 1.980 1.976 1.971 1.981 1.974 0.006 0.006 0.007 0.006 0.005 0.241 0.240 0.212 61 11.179 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.233 0.230 0.233 62 11.150 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.225 0.225 0.229 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.180 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.236 0.232 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.181 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.229 0.236 0.233 67 11.170 0.340 0.231 1.977 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.234 0.231 0.222 68 11.174 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.227 0.228 0.232 69 11.178 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.234 0.224 70 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 71 11.177 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 72 11.174 0.340 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.225 0.230 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.234 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.227 0.230 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.184 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 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 465 MB siesta: ============================== Begin CG move = 89 ============================== outcoor: Atomic coordinates (fractional): 0.49044806 0.44066795 0.37883083 2 1 O 0.48629552 0.91827945 0.37814920 2 2 O 0.98299660 0.15801441 0.38044250 2 3 O 0.99895643 0.65725524 0.37971142 2 4 O 0.65480671 0.15993091 0.38085181 2 5 O 0.63579863 0.65666473 0.38018376 2 6 O 0.81775047 0.44370276 0.37590416 2 7 O 0.81767250 0.89733011 0.38071717 2 8 O 0.14472427 0.44022099 0.37939248 2 9 O 0.14863195 0.91837462 0.37844633 2 10 O 0.31896929 0.18041994 0.37885061 2 11 O 0.31585486 0.66759835 0.37866707 2 12 O 0.64247116 0.32039504 0.37251445 3 13 Zn 0.64885137 0.84143572 0.36657856 3 14 Zn 0.98710085 0.32143791 0.37404171 3 15 Zn 0.98883091 0.83832986 0.36719719 3 16 Zn 0.31703211 0.34226971 0.36786072 3 17 Zn 0.31806958 0.84947364 0.36694004 3 18 Zn 0.48134317 0.08702141 0.36968450 3 19 Zn 0.67801725 0.52044883 0.34866040 3 20 Zn 0.15761297 0.08682545 0.36973355 3 21 Zn -0.04562586 0.51987379 0.34850390 3 22 Zn 0.81775666 0.06812147 0.37189351 3 23 Zn 0.81721537 0.60835688 0.39451161 3 24 Zn 0.64770359 0.34761417 0.32658545 2 25 O 0.65200584 0.83730951 0.32323526 2 26 O 0.98719918 0.34730696 0.32708361 2 27 O 0.98223351 0.83763835 0.32355155 2 28 O 0.31519423 0.34633476 0.32375194 2 29 O 0.31847659 0.82899053 0.32286978 2 30 O 0.48270862 0.09050096 0.32369333 2 31 O 0.48937958 0.58902707 0.33125423 2 32 O 0.15280717 0.08768155 0.32353370 2 33 O 0.14235620 0.59106860 0.33079058 2 34 O 0.81735210 0.09258974 0.32436736 2 35 O 0.81741837 0.57640268 0.31946119 2 36 O 0.81813547 0.39294356 0.30691792 3 37 Zn 0.81833198 0.92844934 0.30981003 3 38 Zn 0.15053944 0.42634387 0.30908807 3 39 Zn 0.15225660 0.92186400 0.30983595 3 40 Zn 0.47891600 0.42010302 0.30925450 3 41 Zn 0.48270469 0.92226010 0.30984126 3 42 Zn 0.65046041 0.16928266 0.31087973 3 43 Zn 0.65192285 0.68070604 0.30697104 3 44 Zn 0.31731827 0.17292006 0.30956990 3 45 Zn 0.31816528 0.66634111 0.31097585 3 46 Zn 0.98646206 0.16945599 0.31116813 3 47 Zn 0.98564530 0.68252025 0.30717547 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 0.16385755 0.59198169 0.37234761 1 133 Al 0.47067780 0.59323752 0.37218410 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: 90 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.6034 D Electric field for dipole correction = -0.000000 0.000000 0.001825 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.1093 -118090.6258 -118090.6258 0.0422 -4.1378 Dipole moment in unit cell = 0.0000 -0.0000 -6.5754 D Electric field for dipole correction = -0.000000 0.000000 0.001817 Ry/Bohr/e siesta: 2 -118091.2355 -118091.0010 -118091.0011 0.0338 -4.0435 Dipole moment in unit cell = 0.0000 -0.0000 -6.5927 D Electric field for dipole correction = -0.000000 0.000000 0.001822 Ry/Bohr/e siesta: 3 -118091.0817 -118090.8272 -118090.8272 0.0192 -4.0950 Dipole moment in unit cell = 0.0000 -0.0000 -6.6071 D Electric field for dipole correction = -0.000000 0.000000 0.001826 Ry/Bohr/e siesta: 4 -118091.0768 -118090.8374 -118090.8374 0.0189 -4.0945 Dipole moment in unit cell = 0.0000 -0.0000 -6.7023 D Electric field for dipole correction = -0.000000 0.000000 0.001853 Ry/Bohr/e siesta: 5 -118091.0738 -118090.9962 -118090.9962 0.0065 -4.0709 Dipole moment in unit cell = 0.0000 -0.0000 -6.4993 D Electric field for dipole correction = -0.000000 0.000000 0.001796 Ry/Bohr/e siesta: 6 -118091.0717 -118091.0314 -118091.0316 0.0031 -4.1042 Dipole moment in unit cell = 0.0000 -0.0000 -6.4223 D Electric field for dipole correction = -0.000000 0.000000 0.001775 Ry/Bohr/e siesta: 7 -118091.0723 -118091.0496 -118091.0496 0.0021 -4.1167 Dipole moment in unit cell = 0.0000 -0.0000 -6.5918 D Electric field for dipole correction = -0.000000 0.000000 0.001822 Ry/Bohr/e siesta: 8 -118091.0699 -118091.0616 -118091.0617 0.0010 -4.1000 Dipole moment in unit cell = 0.0000 -0.0000 -6.5958 D Electric field for dipole correction = -0.000000 0.000000 0.001823 Ry/Bohr/e siesta: 9 -118091.0699 -118091.0621 -118091.0622 0.0010 -4.0996 Dipole moment in unit cell = 0.0000 -0.0000 -6.5849 D Electric field for dipole correction = -0.000000 0.000000 0.001820 Ry/Bohr/e siesta: 10 -118091.0699 -118091.0660 -118091.0661 0.0005 -4.0994 Dipole moment in unit cell = 0.0000 -0.0000 -6.5830 D Electric field for dipole correction = -0.000000 0.000000 0.001820 Ry/Bohr/e siesta: E_KS(eV) = -118091.0669 siesta: Atomic forces (eV/Ang): 1 -0.082232 -0.433601 -0.252933 2 -0.195643 -0.033431 0.009311 3 -0.083882 0.409959 -0.036010 4 -0.401401 -0.100078 -0.007907 5 0.006676 0.189023 -0.044568 6 0.289168 0.075233 -0.212978 7 -0.071578 -0.117441 0.419277 8 0.200349 0.081106 0.035398 9 -0.014265 -0.453969 -0.271654 10 0.526241 -0.047841 -0.042653 11 0.034989 -0.003000 -0.135620 12 0.350111 -0.156256 0.149170 13 -0.250496 -0.225847 0.220870 14 0.003950 -0.396686 -0.069887 15 0.132070 -0.446785 0.229360 16 -0.268630 -0.099905 -0.029812 17 0.018711 0.189864 -0.030844 18 -0.210691 -0.218539 0.060210 19 0.018381 0.147956 0.003295 20 0.187339 -0.027652 -0.324886 21 0.125213 0.123962 -0.039221 22 -0.008702 -0.037852 -0.194961 23 0.079962 0.231071 0.005489 24 0.087277 0.020283 0.001047 25 -0.022500 0.125549 0.075400 26 0.073025 -0.000201 0.003008 27 -0.050662 0.155878 0.001834 28 0.050807 0.099982 0.077028 29 -0.231298 -0.237209 0.167627 30 -0.109007 0.437191 0.148373 31 0.042137 -0.119699 -0.023967 32 0.166142 0.008618 -0.366199 33 0.041444 0.166159 0.052655 34 -0.033734 -0.065834 -0.215728 35 0.103225 0.008625 0.119500 36 -0.033311 0.156165 -0.059751 37 -0.045035 0.108955 -0.022614 38 -0.119521 0.060795 -0.083919 39 0.313982 -0.327642 0.155898 40 0.011548 -0.068229 0.026656 41 0.113954 0.148760 -0.008359 42 0.051781 0.092945 0.036580 43 -0.175124 0.171507 -0.121114 44 -0.235627 0.154486 0.100393 45 -0.030504 -0.093312 -0.019888 46 -0.017829 -0.068321 -0.195521 47 -0.026904 0.160843 -0.078856 48 -0.081231 -0.151645 -0.039861 49 0.005033 -0.022667 -0.190440 50 0.003001 -0.123242 0.364978 51 -0.104189 0.355206 0.691610 52 -0.041364 -0.135018 0.315086 53 0.073923 0.320409 0.724963 54 0.037996 -0.116321 0.317002 55 0.051251 0.342869 0.890509 56 -0.071790 -0.198261 0.461694 57 -0.052666 0.344131 0.863494 58 0.068546 -0.206020 0.437431 59 0.000800 0.275984 0.528300 60 -0.002076 -0.409258 1.379695 61 -0.005107 0.083379 0.108196 62 -0.001499 -0.024151 -0.097614 63 -0.020470 0.051439 0.150700 64 -0.120194 0.034947 -0.300717 65 0.035759 0.049196 0.161499 66 0.135915 0.051843 -0.322046 67 -0.001092 -0.392773 -0.205733 68 -0.002369 0.245993 -0.004878 69 0.079196 -0.412466 -0.361905 70 0.046763 0.401104 -0.189119 71 -0.081500 -0.391714 -0.354963 72 -0.044077 0.408597 -0.177457 73 0.000676 0.004477 -0.069865 74 -0.001068 -0.002554 0.213563 75 0.009499 0.008827 -0.074893 76 0.030447 0.002771 0.132479 77 -0.005478 0.007621 -0.079859 78 -0.023536 0.000700 0.121656 79 -0.002721 0.093992 0.108756 80 0.001127 -0.077463 0.041578 81 0.001589 0.098232 0.101355 82 -0.013075 -0.088424 0.064408 83 0.001859 0.098019 0.107376 84 0.013357 -0.091586 0.074508 85 0.003924 -0.037652 0.102565 86 0.027301 0.108989 -0.013659 87 -0.002282 -0.033306 0.112922 88 -0.004444 0.103406 0.026223 89 -0.003801 -0.039211 0.108597 90 -0.025917 0.107799 -0.009564 91 0.004047 -0.049391 -0.174187 92 0.007845 0.026182 -0.106737 93 0.000766 -0.075863 -0.190671 94 0.001998 0.027308 -0.115096 95 -0.005620 -0.052328 -0.181261 96 -0.010362 0.031465 -0.104253 97 0.000296 0.040919 0.150330 98 0.001257 0.003794 0.186522 99 -0.001716 0.041918 0.151961 100 -0.005147 0.004188 0.195343 101 0.001933 0.040785 0.151801 102 0.005627 0.003687 0.196353 103 0.001999 -0.004696 0.052032 104 0.001943 -0.033459 0.015142 105 0.000391 -0.007742 0.042895 106 0.001182 -0.032589 0.010710 107 -0.002064 -0.006684 0.043656 108 -0.001962 -0.031781 0.014039 109 -0.000759 -0.169715 -0.159720 110 -0.003703 -0.165510 -0.188546 111 0.000641 -0.168813 -0.159993 112 0.003463 -0.164942 -0.187959 113 -0.000956 -0.167466 -0.161217 114 -0.000681 -0.163709 -0.193912 115 0.002448 0.046140 -0.209760 116 0.000281 0.090485 -0.205412 117 -0.003088 0.045722 -0.208607 118 -0.002041 0.088827 -0.206604 119 0.000326 0.044992 -0.209750 120 -0.000115 0.087619 -0.202074 121 0.000226 0.073700 -0.344485 122 0.000863 0.059329 -0.335782 123 0.000014 0.075602 -0.338409 124 0.000231 0.059699 -0.332019 125 -0.000351 0.073092 -0.352396 126 -0.000871 0.058016 -0.347166 127 -0.000043 -0.028891 -0.205694 128 0.000248 -0.031427 -0.207246 129 0.000038 -0.029414 -0.210586 130 -0.000051 -0.031816 -0.209474 131 0.000020 -0.027778 -0.197395 132 -0.000264 -0.029810 -0.195641 133 -0.093642 0.168483 -0.243246 134 -0.261688 0.239854 -0.124488 ---------------------------------------- Tot -0.131127 0.349764 -0.171903 ---------------------------------------- Max 1.379695 Res 0.191175 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.526241 constrained Stress-tensor-Voigt (kbar): -20.19 -16.89 -6.38 -0.05 0.11 -0.06 (Free)E + p*V (eV/cell) -118043.1436 Target enthalpy (eV/cell) -118091.0670 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 2.082 0.471 0.034 0.179 0.268 0.112 0.122 0.067 0.164 0.168 0.130 0.097 0.123 0.145 134 2.090 0.476 0.034 0.182 0.266 0.111 0.121 0.069 0.169 0.167 0.130 0.097 0.124 0.144 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.746 1.783 -0.005 1.708 1.834 1.668 -0.085 -0.102 -0.080 0.003 0.005 0.003 0.006 0.008 2 6.800 1.844 -0.031 1.689 1.898 1.673 -0.086 -0.144 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.787 1.843 -0.030 1.607 1.923 1.713 -0.064 -0.146 -0.087 0.006 0.006 0.003 0.006 0.007 4 6.752 1.804 -0.018 1.756 1.756 1.695 -0.096 -0.089 -0.083 0.008 0.006 0.005 0.003 0.005 5 6.788 1.844 -0.031 1.610 1.917 1.715 -0.063 -0.145 -0.088 0.006 0.006 0.004 0.006 0.007 6 6.744 1.803 -0.016 1.760 1.749 1.685 -0.096 -0.087 -0.080 0.007 0.006 0.005 0.003 0.005 7 6.791 1.899 -0.061 1.745 1.774 1.731 -0.114 -0.109 -0.108 0.007 0.007 0.007 0.006 0.009 8 6.799 1.861 -0.039 1.684 1.891 1.678 -0.089 -0.144 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.744 1.783 -0.004 1.711 1.827 1.666 -0.085 -0.100 -0.078 0.003 0.005 0.003 0.006 0.008 10 6.799 1.844 -0.031 1.688 1.897 1.674 -0.086 -0.144 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.789 1.844 -0.031 1.638 1.914 1.698 -0.071 -0.146 -0.085 0.006 0.006 0.003 0.006 0.007 12 6.817 1.775 -0.010 1.761 1.803 1.722 -0.100 -0.077 -0.079 0.008 0.006 0.004 0.002 0.004 25 6.797 1.881 -0.051 1.750 1.752 1.747 -0.111 -0.110 -0.097 0.008 0.007 0.007 0.007 0.006 26 6.804 1.860 -0.042 1.714 1.770 1.773 -0.090 -0.109 -0.105 0.006 0.007 0.005 0.008 0.007 27 6.792 1.883 -0.052 1.740 1.751 1.748 -0.109 -0.109 -0.096 0.008 0.007 0.008 0.007 0.006 28 6.805 1.860 -0.043 1.716 1.770 1.771 -0.089 -0.109 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.801 1.858 -0.040 1.753 1.763 1.735 -0.102 -0.107 -0.091 0.007 0.008 0.005 0.007 0.006 30 6.803 1.855 -0.039 1.709 1.783 1.767 -0.090 -0.110 -0.104 0.006 0.008 0.005 0.007 0.007 31 6.792 1.861 -0.041 1.725 1.779 1.732 -0.095 -0.110 -0.092 0.006 0.007 0.006 0.007 0.006 32 6.745 1.836 -0.029 1.795 1.686 1.717 -0.101 -0.085 -0.101 0.006 0.004 0.007 0.005 0.006 33 6.796 1.861 -0.041 1.722 1.784 1.735 -0.093 -0.111 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.749 1.837 -0.030 1.793 1.684 1.724 -0.102 -0.084 -0.103 0.006 0.004 0.007 0.005 0.006 35 6.788 1.863 -0.041 1.716 1.784 1.725 -0.092 -0.111 -0.089 0.006 0.007 0.006 0.007 0.006 36 6.821 1.890 -0.062 1.806 1.786 1.710 -0.124 -0.112 -0.110 0.007 0.007 0.008 0.006 0.009 49 6.836 1.858 -0.046 1.781 1.747 1.779 -0.108 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.764 1.761 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.818 1.856 -0.043 1.771 1.735 1.775 -0.105 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.821 1.855 -0.042 1.765 1.761 1.761 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.818 1.856 -0.043 1.770 1.736 1.774 -0.105 -0.100 -0.106 0.007 0.007 0.006 0.008 0.007 54 6.821 1.855 -0.042 1.765 1.761 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.802 1.856 -0.040 1.742 1.757 1.759 -0.098 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.829 1.858 -0.045 1.782 1.741 1.775 -0.108 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.800 1.856 -0.040 1.742 1.755 1.759 -0.098 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.827 1.857 -0.045 1.781 1.740 1.774 -0.108 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.749 1.765 1.762 -0.100 -0.109 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.793 1.856 -0.039 1.763 1.730 1.750 -0.100 -0.103 -0.097 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.757 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.042 1.770 1.745 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 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 -0.042 1.769 1.745 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 1.764 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.789 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.221 0.416 0.229 1.975 1.978 1.975 1.989 1.963 0.009 0.006 0.007 0.002 0.006 0.247 0.219 0.201 14 11.180 0.340 0.247 1.968 1.981 1.974 1.975 1.970 0.007 0.004 0.008 0.007 0.007 0.205 0.235 0.250 15 11.218 0.426 0.222 1.976 1.979 1.974 1.990 1.963 0.010 0.006 0.007 0.002 0.006 0.245 0.213 0.199 16 11.173 0.336 0.246 1.967 1.981 1.974 1.976 1.972 0.007 0.004 0.008 0.007 0.007 0.207 0.234 0.249 17 11.171 0.364 0.230 1.975 1.978 1.975 1.983 1.965 0.009 0.007 0.008 0.004 0.007 0.232 0.225 0.209 18 11.164 0.328 0.257 1.965 1.982 1.973 1.976 1.970 0.008 0.003 0.008 0.007 0.007 0.199 0.231 0.249 19 11.187 0.355 0.227 1.973 1.982 1.973 1.982 1.971 0.007 0.004 0.006 0.004 0.007 0.235 0.229 0.231 20 11.142 0.072 0.424 1.978 1.979 1.981 1.975 1.977 0.005 0.006 0.004 0.006 0.005 0.250 0.240 0.240 21 11.183 0.355 0.227 1.973 1.982 1.972 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.228 0.231 22 11.140 0.071 0.423 1.978 1.979 1.981 1.975 1.977 0.005 0.006 0.004 0.006 0.005 0.250 0.241 0.240 23 11.180 0.371 0.219 1.972 1.982 1.972 1.984 1.971 0.007 0.005 0.006 0.004 0.008 0.229 0.222 0.228 24 11.117 0.451 0.190 1.979 1.985 1.979 1.979 1.974 0.009 0.003 0.002 0.006 0.010 0.196 0.131 0.224 37 11.209 0.317 0.276 1.982 1.980 1.971 1.976 1.973 0.002 0.003 0.006 0.006 0.005 0.227 0.244 0.241 38 11.199 0.380 0.215 1.977 1.978 1.976 1.980 1.975 0.006 0.005 0.007 0.004 0.005 0.237 0.227 0.227 39 11.217 0.386 0.222 1.975 1.978 1.972 1.977 1.980 0.004 0.006 0.008 0.006 0.005 0.219 0.232 0.245 40 11.199 0.383 0.211 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.227 0.226 41 11.213 0.386 0.223 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.216 0.231 0.245 42 11.199 0.388 0.207 1.976 1.979 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.226 43 11.228 0.413 0.208 1.974 1.980 1.977 1.979 1.976 0.005 0.004 0.008 0.006 0.006 0.215 0.228 0.250 44 11.216 0.372 0.241 1.980 1.976 1.971 1.981 1.974 0.006 0.006 0.007 0.006 0.005 0.239 0.240 0.212 45 11.209 0.406 0.200 1.975 1.979 1.977 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.222 0.430 0.198 1.981 1.978 1.972 1.975 1.973 0.006 0.007 0.010 0.007 0.006 0.239 0.225 0.215 47 11.226 0.416 0.205 1.974 1.981 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.214 0.227 0.248 48 11.211 0.362 0.246 1.980 1.975 1.971 1.981 1.974 0.006 0.006 0.007 0.006 0.004 0.241 0.240 0.212 61 11.178 0.341 0.230 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.233 62 11.150 0.314 0.244 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.226 0.226 0.229 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.179 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.236 0.232 65 11.173 0.337 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.181 0.334 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.236 0.233 67 11.169 0.340 0.231 1.977 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.234 0.230 0.222 68 11.174 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.227 0.228 0.232 69 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.234 0.224 70 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 71 11.178 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 72 11.175 0.340 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.230 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.234 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.184 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 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 32. Mean atomic displacement = 0.0339 * Maximum dynamic memory allocated = 466 MB siesta: ============================== Begin CG move = 90 ============================== outcoor: Atomic coordinates (fractional): 0.48740758 0.43913716 0.37798031 2 1 O 0.48584919 0.91863382 0.37795847 2 2 O 0.98304667 0.16092859 0.38036405 2 3 O 0.99592541 0.65532218 0.37933964 2 4 O 0.65449729 0.16119352 0.38067113 2 5 O 0.63777231 0.65731913 0.37921617 2 6 O 0.81645952 0.44228575 0.37666563 2 7 O 0.81787097 0.89838614 0.38086155 2 8 O 0.14573411 0.43869118 0.37842926 2 9 O 0.15222287 0.91882429 0.37828029 2 10 O 0.31952226 0.18073140 0.37834235 2 11 O 0.31791983 0.66397344 0.37838877 2 12 O 0.63944264 0.31970468 0.37302912 3 13 Zn 0.64880172 0.83826309 0.36675973 3 14 Zn 0.98955427 0.32030292 0.37468046 3 15 Zn 0.98703555 0.83902455 0.36725754 3 16 Zn 0.31660519 0.34389612 0.36805015 3 17 Zn 0.31770743 0.84718082 0.36701510 3 18 Zn 0.48114803 0.08776398 0.36993897 3 19 Zn 0.68168707 0.51812859 0.34813326 3 20 Zn 0.15909171 0.08780577 0.36976590 3 21 Zn -0.04742794 0.51872792 0.34818593 3 22 Zn 0.81807365 0.06965352 0.37175160 3 23 Zn 0.81695941 0.60778509 0.39471944 3 24 Zn 0.64815785 0.34825377 0.32679973 2 25 O 0.65270016 0.83763116 0.32305301 2 26 O 0.98735676 0.34914097 0.32696795 2 27 O 0.98225886 0.83827827 0.32350202 2 28 O 0.31617448 0.34334066 0.32405727 2 29 O 0.31779267 0.83036091 0.32299183 2 30 O 0.48329428 0.09049742 0.32350456 2 31 O 0.49099581 0.58857541 0.33077234 2 32 O 0.15234547 0.08946636 0.32361843 2 33 O 0.14233804 0.59097411 0.33078258 2 34 O 0.81828420 0.09331749 0.32433953 2 35 O 0.81662454 0.57825224 0.31892277 2 36 O 0.81750350 0.39476531 0.30678504 3 37 Zn 0.81830339 0.92987276 0.30980261 3 38 Zn 0.15330242 0.42361771 0.30938051 3 39 Zn 0.15188006 0.92259762 0.31001251 3 40 Zn 0.47714283 0.42152211 0.30933049 3 41 Zn 0.48286687 0.92224573 0.30997815 3 42 Zn 0.65049385 0.16928691 0.31071728 3 43 Zn 0.64899358 0.68131543 0.30699488 3 44 Zn 0.31776568 0.17298631 0.30960445 3 45 Zn 0.31763241 0.66799368 0.31069714 3 46 Zn 0.98517206 0.17006140 0.31113555 3 47 Zn 0.98414238 0.68098814 0.30743003 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 0.16287548 0.59282059 0.37134654 1 133 Al 0.46972120 0.59478829 0.37142972 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: 91 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.1090 D Electric field for dipole correction = -0.000000 0.000000 0.001689 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.2631 -118091.4128 -118091.4128 0.0387 -4.0573 Dipole moment in unit cell = 0.0000 -0.0000 -6.6662 D Electric field for dipole correction = -0.000000 0.000000 0.001843 Ry/Bohr/e siesta: 2 -118091.4285 -118091.1073 -118091.1074 0.0583 -4.0846 Dipole moment in unit cell = 0.0000 -0.0000 -6.3700 D Electric field for dipole correction = -0.000000 0.000000 0.001761 Ry/Bohr/e siesta: 3 -118091.2229 -118091.3006 -118091.3019 0.0232 -4.0873 Dipole moment in unit cell = 0.0000 -0.0000 -6.3698 D Electric field for dipole correction = -0.000000 0.000000 0.001761 Ry/Bohr/e siesta: 4 -118091.2237 -118091.2785 -118091.2787 0.0196 -4.0930 Dipole moment in unit cell = 0.0000 -0.0000 -6.2103 D Electric field for dipole correction = -0.000000 0.000000 0.001717 Ry/Bohr/e siesta: 5 -118091.2128 -118091.2053 -118091.2054 0.0080 -4.1206 Dipole moment in unit cell = 0.0000 -0.0000 -6.3111 D Electric field for dipole correction = -0.000000 0.000000 0.001744 Ry/Bohr/e siesta: 6 -118091.2071 -118091.1993 -118091.1993 0.0051 -4.1000 Dipole moment in unit cell = 0.0000 -0.0000 -6.4193 D Electric field for dipole correction = -0.000000 0.000000 0.001774 Ry/Bohr/e siesta: 7 -118091.2046 -118091.1908 -118091.1908 0.0026 -4.0781 Dipole moment in unit cell = 0.0000 -0.0000 -6.2680 D Electric field for dipole correction = -0.000000 0.000000 0.001732 Ry/Bohr/e siesta: 8 -118091.2052 -118091.1945 -118091.1946 0.0011 -4.0942 Dipole moment in unit cell = 0.0000 -0.0000 -6.2641 D Electric field for dipole correction = -0.000000 0.000000 0.001731 Ry/Bohr/e siesta: 9 -118091.2052 -118091.1949 -118091.1949 0.0011 -4.0936 Dipole moment in unit cell = 0.0000 -0.0000 -6.2915 D Electric field for dipole correction = -0.000000 0.000000 0.001739 Ry/Bohr/e siesta: 10 -118091.2049 -118091.1995 -118091.1995 0.0005 -4.0918 Dipole moment in unit cell = 0.0000 -0.0000 -6.2898 D Electric field for dipole correction = -0.000000 0.000000 0.001739 Ry/Bohr/e siesta: 11 -118091.2049 -118091.1999 -118091.1999 0.0004 -4.0919 Dipole moment in unit cell = 0.0000 -0.0000 -6.2884 D Electric field for dipole correction = -0.000000 0.000000 0.001738 Ry/Bohr/e siesta: E_KS(eV) = -118091.2023 siesta: Atomic forces (eV/Ang): 1 0.120296 0.333241 -0.113618 2 -0.044502 -0.210256 -0.047798 3 -0.019405 -0.672085 0.075252 4 0.029978 0.003803 -0.165442 5 0.129897 -0.353612 0.098940 6 0.031828 -0.200804 -0.160368 7 0.061249 -0.035108 0.194555 8 -0.091978 0.188699 0.006766 9 -0.148117 0.180182 -0.192740 10 -0.368192 -0.185364 -0.052304 11 0.027913 0.172797 0.008620 12 -0.702721 0.392553 0.310973 13 -0.006335 0.399916 0.237379 14 0.022525 0.059613 -0.015477 15 0.151782 0.609638 -0.052540 16 0.221807 -0.017006 -0.011954 17 0.054198 0.069378 -0.135280 18 0.196849 0.026339 0.013778 19 0.086897 -0.134812 -0.191055 20 -0.192445 -0.243029 -0.048040 21 -0.092935 -0.094945 -0.088173 22 0.105919 -0.389993 -0.014855 23 0.038088 0.003422 0.079663 24 -0.046646 -0.091884 -0.094727 25 -0.084173 0.142497 -0.067557 26 0.038870 0.065592 0.137129 27 -0.177589 0.096469 -0.018351 28 0.030359 -0.078583 0.081485 29 -0.143365 0.003558 0.056042 30 -0.038020 0.223441 0.135241 31 0.043812 -0.126105 0.031745 32 0.017483 0.160188 -0.371847 33 0.000224 0.020913 0.019766 34 0.042111 -0.009519 -0.290718 35 -0.122572 0.024261 0.211319 36 0.022264 0.031136 0.027308 37 0.057122 -0.279382 0.001826 38 -0.099491 -0.188964 -0.125847 39 -0.018461 -0.452236 -0.050171 40 0.001360 -0.026370 0.004560 41 0.128446 -0.180695 -0.011778 42 0.070226 0.141039 0.020315 43 -0.156716 0.228633 -0.075882 44 0.020542 0.048819 -0.004182 45 -0.055214 -0.247445 -0.069586 46 0.016578 0.118611 -0.229427 47 0.255885 0.222420 -0.114218 48 0.122013 0.299412 -0.252449 49 -0.003149 -0.017024 -0.304022 50 0.000258 -0.094680 0.365093 51 -0.066773 0.350339 0.784469 52 -0.031007 -0.127316 0.366121 53 0.058344 0.326477 0.773554 54 0.030432 -0.131998 0.345899 55 0.064726 0.350170 0.884767 56 -0.101306 -0.198097 0.443749 57 -0.067944 0.351422 0.860690 58 0.081746 -0.201491 0.505879 59 0.003275 0.278705 0.516137 60 0.003493 -0.397431 1.400967 61 0.003509 0.071984 0.088555 62 0.002532 0.004578 -0.088249 63 -0.038508 0.041935 0.158472 64 -0.089749 0.029868 -0.321007 65 0.044258 0.043884 0.171002 66 0.092548 0.036945 -0.306810 67 -0.011115 -0.403357 -0.222626 68 -0.006312 0.285440 -0.015510 69 0.093577 -0.407660 -0.350780 70 0.050406 0.382913 -0.158275 71 -0.085043 -0.388236 -0.356861 72 -0.039945 0.404667 -0.167890 73 -0.001069 0.007885 -0.069092 74 -0.003472 -0.005752 0.208929 75 0.012641 0.010237 -0.075165 76 0.025509 0.002673 0.136769 77 -0.006901 0.008863 -0.083744 78 -0.017701 0.001669 0.123384 79 0.000504 0.095265 0.103057 80 0.001459 -0.082309 0.043539 81 -0.000737 0.098973 0.103144 82 -0.013283 -0.087535 0.058519 83 0.001315 0.097461 0.114417 84 0.013526 -0.090805 0.069814 85 0.005640 -0.039236 0.102644 86 0.025364 0.111144 -0.009394 87 -0.003664 -0.032902 0.115583 88 -0.005301 0.103859 0.020337 89 -0.004084 -0.042003 0.105858 90 -0.023005 0.109916 -0.007275 91 0.005838 -0.050403 -0.173091 92 0.005012 0.026832 -0.104744 93 0.002470 -0.072796 -0.191864 94 0.002545 0.025151 -0.113665 95 -0.009160 -0.053476 -0.182625 96 -0.008091 0.031078 -0.102902 97 0.000641 0.040920 0.149439 98 0.001448 0.003691 0.186798 99 -0.002059 0.042441 0.151566 100 -0.004840 0.003630 0.194539 101 0.001974 0.041498 0.152167 102 0.004995 0.003166 0.195838 103 0.001713 -0.005168 0.052210 104 0.001759 -0.033065 0.014087 105 0.000906 -0.007609 0.043189 106 0.000945 -0.032535 0.010418 107 -0.002246 -0.006568 0.043497 108 -0.001499 -0.031878 0.013306 109 -0.001148 -0.169990 -0.159568 110 -0.003477 -0.165291 -0.188800 111 0.000733 -0.169185 -0.159560 112 0.003075 -0.164888 -0.188049 113 -0.000660 -0.168096 -0.161204 114 -0.000536 -0.163433 -0.193555 115 0.002562 0.046027 -0.209750 116 0.000230 0.090822 -0.204885 117 -0.003005 0.045738 -0.208999 118 -0.001795 0.089159 -0.206210 119 0.000134 0.044747 -0.209383 120 -0.000313 0.088122 -0.202148 121 0.000308 0.073768 -0.344596 122 0.000805 0.059196 -0.335911 123 -0.000047 0.075648 -0.338545 124 0.000187 0.059574 -0.332176 125 -0.000361 0.073164 -0.352586 126 -0.000758 0.057866 -0.347324 127 -0.000031 -0.028868 -0.205551 128 0.000239 -0.031409 -0.207099 129 0.000028 -0.029409 -0.210444 130 -0.000056 -0.031816 -0.209329 131 0.000017 -0.027766 -0.197258 132 -0.000251 -0.029809 -0.195498 133 -0.101820 -0.216178 -0.028757 134 1.018907 -0.814465 -0.275146 ---------------------------------------- Tot 0.447957 -0.574049 -0.413245 ---------------------------------------- Max 1.400967 Res 0.205591 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.018907 constrained Stress-tensor-Voigt (kbar): -20.57 -17.28 -6.43 0.12 0.16 0.22 (Free)E + p*V (eV/cell) -118042.3691 Target enthalpy (eV/cell) -118091.2023 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 2.090 0.479 0.033 0.181 0.265 0.111 0.123 0.068 0.166 0.164 0.129 0.099 0.125 0.146 134 2.074 0.470 0.034 0.179 0.265 0.112 0.124 0.067 0.161 0.162 0.127 0.098 0.127 0.148 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.747 1.781 -0.005 1.694 1.846 1.671 -0.080 -0.105 -0.081 0.003 0.004 0.003 0.006 0.008 2 6.797 1.843 -0.030 1.680 1.902 1.676 -0.085 -0.145 -0.074 0.007 0.006 0.004 0.006 0.006 3 6.795 1.840 -0.030 1.608 1.924 1.720 -0.060 -0.146 -0.090 0.006 0.006 0.003 0.006 0.007 4 6.749 1.805 -0.018 1.759 1.753 1.691 -0.097 -0.089 -0.081 0.008 0.006 0.005 0.003 0.005 5 6.796 1.842 -0.031 1.614 1.922 1.718 -0.062 -0.146 -0.089 0.006 0.006 0.003 0.006 0.007 6 6.747 1.804 -0.017 1.755 1.755 1.689 -0.096 -0.089 -0.080 0.008 0.006 0.005 0.003 0.005 7 6.780 1.899 -0.059 1.740 1.756 1.732 -0.111 -0.106 -0.107 0.007 0.007 0.006 0.006 0.009 8 6.798 1.862 -0.039 1.682 1.893 1.677 -0.089 -0.144 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.748 1.782 -0.005 1.701 1.839 1.670 -0.082 -0.102 -0.080 0.003 0.004 0.003 0.006 0.008 10 6.797 1.843 -0.031 1.681 1.902 1.674 -0.085 -0.144 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.799 1.840 -0.031 1.645 1.926 1.697 -0.073 -0.148 -0.085 0.006 0.006 0.003 0.006 0.007 12 6.837 1.778 -0.014 1.774 1.804 1.740 -0.102 -0.078 -0.087 0.007 0.006 0.004 0.003 0.004 25 6.792 1.882 -0.051 1.743 1.753 1.746 -0.110 -0.110 -0.097 0.008 0.007 0.008 0.007 0.006 26 6.805 1.859 -0.042 1.714 1.773 1.772 -0.090 -0.109 -0.105 0.006 0.007 0.005 0.008 0.007 27 6.791 1.884 -0.051 1.736 1.757 1.742 -0.108 -0.109 -0.095 0.008 0.007 0.008 0.007 0.006 28 6.803 1.859 -0.042 1.715 1.770 1.771 -0.090 -0.109 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.807 1.859 -0.041 1.750 1.768 1.739 -0.102 -0.108 -0.092 0.007 0.008 0.006 0.008 0.006 30 6.804 1.855 -0.039 1.709 1.783 1.768 -0.091 -0.110 -0.104 0.006 0.008 0.005 0.007 0.007 31 6.793 1.861 -0.041 1.724 1.783 1.730 -0.094 -0.110 -0.092 0.006 0.007 0.006 0.007 0.006 32 6.750 1.834 -0.029 1.792 1.691 1.724 -0.101 -0.086 -0.103 0.006 0.004 0.007 0.005 0.006 33 6.795 1.861 -0.041 1.723 1.783 1.734 -0.094 -0.111 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.753 1.834 -0.030 1.795 1.692 1.725 -0.102 -0.086 -0.103 0.006 0.004 0.007 0.005 0.006 35 6.792 1.863 -0.042 1.718 1.785 1.728 -0.092 -0.111 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.825 1.891 -0.063 1.807 1.784 1.715 -0.124 -0.112 -0.111 0.008 0.007 0.008 0.006 0.009 49 6.838 1.858 -0.047 1.783 1.746 1.781 -0.109 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.764 1.761 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.816 1.856 -0.042 1.770 1.735 1.774 -0.104 -0.099 -0.105 0.007 0.007 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.764 1.761 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.817 1.856 -0.042 1.770 1.735 1.774 -0.104 -0.100 -0.106 0.007 0.007 0.006 0.008 0.007 54 6.820 1.855 -0.042 1.764 1.762 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.803 1.856 -0.040 1.743 1.756 1.760 -0.098 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.829 1.857 -0.045 1.782 1.742 1.774 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.742 1.755 1.759 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.826 1.857 -0.044 1.780 1.741 1.773 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.748 1.765 1.761 -0.100 -0.109 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.795 1.857 -0.039 1.766 1.727 1.753 -0.101 -0.102 -0.098 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.042 1.770 1.745 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.769 1.745 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 1.764 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.213 0.411 0.232 1.974 1.978 1.974 1.989 1.962 0.009 0.006 0.007 0.002 0.006 0.244 0.219 0.201 14 11.182 0.347 0.241 1.968 1.981 1.974 1.976 1.972 0.007 0.004 0.008 0.007 0.007 0.207 0.235 0.250 15 11.210 0.418 0.228 1.975 1.979 1.972 1.990 1.961 0.010 0.006 0.006 0.002 0.006 0.242 0.215 0.200 16 11.184 0.353 0.238 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.007 0.007 0.204 0.234 0.250 17 11.155 0.341 0.238 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.231 0.225 0.211 18 11.162 0.323 0.259 1.963 1.982 1.973 1.977 1.971 0.008 0.003 0.008 0.007 0.008 0.196 0.233 0.251 19 11.182 0.354 0.228 1.973 1.983 1.972 1.982 1.970 0.007 0.004 0.006 0.004 0.007 0.234 0.229 0.229 20 11.146 0.073 0.423 1.979 1.979 1.981 1.975 1.977 0.004 0.006 0.004 0.006 0.005 0.252 0.241 0.242 21 11.180 0.356 0.225 1.972 1.983 1.972 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.232 0.228 0.229 22 11.146 0.066 0.427 1.979 1.979 1.981 1.975 1.977 0.005 0.006 0.004 0.006 0.005 0.252 0.242 0.243 23 11.178 0.373 0.217 1.972 1.982 1.972 1.984 1.971 0.008 0.005 0.007 0.004 0.008 0.228 0.220 0.227 24 11.116 0.449 0.189 1.979 1.985 1.979 1.978 1.974 0.009 0.003 0.002 0.006 0.010 0.198 0.130 0.223 37 11.212 0.312 0.282 1.982 1.980 1.970 1.976 1.973 0.002 0.003 0.006 0.006 0.005 0.227 0.246 0.242 38 11.197 0.378 0.215 1.976 1.978 1.976 1.981 1.975 0.006 0.005 0.007 0.004 0.006 0.236 0.227 0.227 39 11.215 0.386 0.223 1.975 1.978 1.972 1.977 1.980 0.004 0.006 0.008 0.006 0.005 0.217 0.231 0.246 40 11.199 0.387 0.209 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.226 41 11.214 0.388 0.221 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.217 0.231 0.245 42 11.199 0.387 0.208 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.226 43 11.226 0.412 0.208 1.974 1.980 1.977 1.979 1.976 0.005 0.004 0.008 0.006 0.006 0.214 0.228 0.249 44 11.207 0.361 0.245 1.980 1.976 1.971 1.981 1.974 0.006 0.006 0.007 0.006 0.005 0.240 0.239 0.212 45 11.203 0.395 0.205 1.975 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.226 0.436 0.196 1.981 1.978 1.972 1.976 1.973 0.006 0.007 0.010 0.008 0.006 0.239 0.225 0.214 47 11.223 0.410 0.208 1.974 1.981 1.977 1.979 1.976 0.005 0.004 0.008 0.006 0.006 0.214 0.227 0.248 48 11.210 0.363 0.244 1.980 1.976 1.971 1.981 1.974 0.006 0.006 0.007 0.006 0.005 0.240 0.240 0.212 61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.233 62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.225 0.225 0.229 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.179 0.333 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.229 0.236 0.232 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.180 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.236 0.232 67 11.171 0.341 0.231 1.977 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.234 0.231 0.222 68 11.174 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.228 0.233 69 11.178 0.342 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.230 0.233 71 11.177 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 72 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.230 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.234 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.184 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 0.230 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 468 MB siesta: ============================== Begin CG move = 91 ============================== outcoor: Atomic coordinates (fractional): 0.48800558 0.43943824 0.37814759 2 1 O 0.48593698 0.91856412 0.37799599 2 2 O 0.98303682 0.16035543 0.38037948 2 3 O 0.99652156 0.65570237 0.37941276 2 4 O 0.65455814 0.16094519 0.38070667 2 5 O 0.63738412 0.65719042 0.37940648 2 6 O 0.81671342 0.44256445 0.37651587 2 7 O 0.81783194 0.89817844 0.38083316 2 8 O 0.14553549 0.43899207 0.37861870 2 9 O 0.15151661 0.91873585 0.37831294 2 10 O 0.31941350 0.18067014 0.37844231 2 11 O 0.31751369 0.66468639 0.37844351 2 12 O 0.64003829 0.31984046 0.37292789 3 13 Zn 0.64881148 0.83888709 0.36672409 3 14 Zn 0.98907173 0.32052615 0.37455483 3 15 Zn 0.98738866 0.83888792 0.36724567 3 16 Zn 0.31668916 0.34357624 0.36801289 3 17 Zn 0.31777866 0.84763178 0.36700034 3 18 Zn 0.48118641 0.08761793 0.36988892 3 19 Zn 0.68096528 0.51858493 0.34823694 3 20 Zn 0.15880087 0.08761296 0.36975954 3 21 Zn -0.04707351 0.51895329 0.34824847 3 22 Zn 0.81801130 0.06935220 0.37177951 3 23 Zn 0.81700975 0.60789755 0.39467856 3 24 Zn 0.64806851 0.34812797 0.32675759 2 25 O 0.65256360 0.83756790 0.32308886 2 26 O 0.98732577 0.34878025 0.32699070 2 27 O 0.98225388 0.83815241 0.32351176 2 28 O 0.31598169 0.34392954 0.32399721 2 29 O 0.31792718 0.83009138 0.32296782 2 30 O 0.48317910 0.09049812 0.32354169 2 31 O 0.49067793 0.58866425 0.33086712 2 32 O 0.15243627 0.08911532 0.32360177 2 33 O 0.14234161 0.59099269 0.33078415 2 34 O 0.81810088 0.09317436 0.32434500 2 35 O 0.81678067 0.57788847 0.31902867 2 36 O 0.81762780 0.39440700 0.30681117 3 37 Zn 0.81830901 0.92959280 0.30980407 3 38 Zn 0.15275900 0.42415390 0.30932299 3 39 Zn 0.15195412 0.92245333 0.30997779 3 40 Zn 0.47749158 0.42124300 0.30931554 3 41 Zn 0.48283497 0.92224856 0.30995123 3 42 Zn 0.65048728 0.16928608 0.31074923 3 43 Zn 0.64956971 0.68119558 0.30699019 3 44 Zn 0.31767768 0.17297328 0.30959765 3 45 Zn 0.31773722 0.66766865 0.31075196 3 46 Zn 0.98542578 0.16994233 0.31114196 3 47 Zn 0.98443798 0.68128948 0.30737996 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 0.16306863 0.59265560 0.37154343 1 133 Al 0.46990935 0.59448328 0.37157809 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: 92 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.3107 D Electric field for dipole correction = -0.000000 0.000000 0.001744 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.2146 -118091.1511 -118091.1512 0.0374 -4.1061 Dipole moment in unit cell = 0.0000 -0.0000 -6.5511 D Electric field for dipole correction = -0.000000 0.000000 0.001811 Ry/Bohr/e siesta: 2 -118091.2197 -118091.2060 -118091.2061 0.0079 -4.0590 Dipole moment in unit cell = 0.0000 -0.0000 -6.4825 D Electric field for dipole correction = -0.000000 0.000000 0.001792 Ry/Bohr/e siesta: 3 -118091.2143 -118091.1934 -118091.1935 0.0094 -4.0723 Dipole moment in unit cell = 0.0000 -0.0000 -6.3071 D Electric field for dipole correction = -0.000000 0.000000 0.001743 Ry/Bohr/e siesta: 4 -118091.2127 -118091.2084 -118091.2084 0.0019 -4.0934 Dipole moment in unit cell = 0.0000 -0.0000 -6.3013 D Electric field for dipole correction = -0.000000 0.000000 0.001742 Ry/Bohr/e siesta: 5 -118091.2128 -118091.2090 -118091.2090 0.0019 -4.0942 Dipole moment in unit cell = 0.0000 -0.0000 -6.3548 D Electric field for dipole correction = -0.000000 0.000000 0.001756 Ry/Bohr/e siesta: 6 -118091.2119 -118091.2105 -118091.2106 0.0006 -4.0922 Dipole moment in unit cell = 0.0000 -0.0000 -6.3515 D Electric field for dipole correction = -0.000000 0.000000 0.001756 Ry/Bohr/e siesta: 7 -118091.2118 -118091.2107 -118091.2108 0.0004 -4.0927 Dipole moment in unit cell = 0.0000 -0.0000 -6.3433 D Electric field for dipole correction = -0.000000 0.000000 0.001753 Ry/Bohr/e siesta: E_KS(eV) = -118091.2111 siesta: Atomic forces (eV/Ang): 1 0.070108 0.191879 -0.145021 2 -0.074619 -0.176318 -0.036741 3 -0.027650 -0.435684 0.052221 4 -0.067972 -0.022838 -0.136982 5 0.104475 -0.241556 0.071720 6 0.079494 -0.150811 -0.142623 7 0.036454 -0.052104 0.230145 8 -0.034861 0.168129 0.010621 9 -0.114833 0.067299 -0.228628 10 -0.197438 -0.165386 -0.052240 11 0.028694 0.137068 -0.023877 12 -0.474163 0.269228 0.272251 13 -0.049015 0.268904 0.228774 14 0.016368 -0.086137 -0.027930 15 0.124690 0.367777 -0.032013 16 0.117827 -0.032965 -0.015830 17 0.057061 0.108869 -0.116127 18 0.112545 -0.036873 0.018882 19 0.075445 -0.077896 -0.154435 20 -0.071866 -0.183698 -0.073586 21 -0.047236 -0.048050 -0.079466 22 0.071670 -0.322443 -0.038249 23 0.047467 0.055344 0.064429 24 -0.020424 -0.071570 -0.072845 25 -0.073992 0.141580 -0.037876 26 0.044689 0.052426 0.112482 27 -0.150915 0.106118 -0.010065 28 0.033540 -0.044920 0.079228 29 -0.161894 -0.039003 0.080550 30 -0.051886 0.264674 0.137977 31 0.043380 -0.124337 0.022632 32 0.050894 0.133982 -0.375852 33 0.008609 0.048323 0.025751 34 0.028106 -0.022176 -0.269197 35 -0.078257 0.021639 0.193122 36 0.012698 0.058282 0.014390 37 0.029686 -0.212468 -0.009334 38 -0.104760 -0.130234 -0.114751 39 0.021129 -0.448745 -0.007544 40 0.001237 -0.038049 0.002577 41 0.119299 -0.112365 -0.014574 42 0.071268 0.130691 0.021696 43 -0.158202 0.215327 -0.079692 44 -0.010149 0.072501 0.017320 45 -0.048380 -0.214872 -0.059285 46 0.008511 0.087037 -0.212186 47 0.187544 0.215881 -0.109393 48 0.083601 0.203824 -0.212288 49 -0.001718 -0.017628 -0.281295 50 0.000692 -0.100347 0.365503 51 -0.074084 0.351478 0.766760 52 -0.033041 -0.128855 0.356754 53 0.061560 0.325585 0.764002 54 0.031999 -0.128930 0.340897 55 0.061992 0.348620 0.885931 56 -0.095444 -0.198224 0.448098 57 -0.064991 0.350016 0.861386 58 0.078982 -0.202468 0.493852 59 0.002824 0.278117 0.518723 60 0.002378 -0.399743 1.396952 61 0.001856 0.074303 0.092267 62 0.001675 -0.001127 -0.090189 63 -0.035023 0.043847 0.156852 64 -0.095880 0.030829 -0.317214 65 0.042629 0.044947 0.169026 66 0.101179 0.039661 -0.309536 67 -0.009156 -0.401358 -0.219528 68 -0.005600 0.277599 -0.013368 69 0.090805 -0.408626 -0.352963 70 0.049782 0.386661 -0.164596 71 -0.084440 -0.388947 -0.356433 72 -0.040812 0.405498 -0.170073 73 -0.000757 0.007252 -0.069171 74 -0.002999 -0.005148 0.209873 75 0.012073 0.009983 -0.075026 76 0.026513 0.002626 0.136002 77 -0.006645 0.008641 -0.082950 78 -0.018853 0.001446 0.123209 79 -0.000106 0.095011 0.104235 80 0.001380 -0.081370 0.043240 81 -0.000289 0.098858 0.102903 82 -0.013242 -0.087699 0.059790 83 0.001410 0.097550 0.113178 84 0.013525 -0.090970 0.070797 85 0.005315 -0.038945 0.102633 86 0.025735 0.110721 -0.010267 87 -0.003403 -0.032995 0.115098 88 -0.005129 0.103772 0.021452 89 -0.004031 -0.041484 0.106364 90 -0.023574 0.109500 -0.007710 91 0.005492 -0.050219 -0.173397 92 0.005561 0.026721 -0.105254 93 0.002141 -0.073384 -0.191733 94 0.002441 0.025584 -0.114032 95 -0.008481 -0.053254 -0.182451 96 -0.008544 0.031171 -0.103240 97 0.000573 0.040943 0.149625 98 0.001419 0.003735 0.186742 99 -0.002004 0.042371 0.151662 100 -0.004919 0.003769 0.194664 101 0.001968 0.041387 0.152101 102 0.005115 0.003294 0.195927 103 0.001781 -0.005117 0.052155 104 0.001789 -0.033178 0.014271 105 0.000804 -0.007669 0.043123 106 0.000991 -0.032581 0.010473 107 -0.002208 -0.006634 0.043522 108 -0.001575 -0.031900 0.013444 109 -0.001073 -0.169932 -0.159655 110 -0.003526 -0.165333 -0.188810 111 0.000717 -0.169104 -0.159703 112 0.003155 -0.164895 -0.188081 113 -0.000716 -0.167971 -0.161264 114 -0.000562 -0.163481 -0.193677 115 0.002540 0.046063 -0.209787 116 0.000243 0.090770 -0.205010 117 -0.003022 0.045748 -0.208961 118 -0.001842 0.089105 -0.206317 119 0.000173 0.044801 -0.209493 120 -0.000275 0.088034 -0.202168 121 0.000287 0.073826 -0.344106 122 0.000809 0.059294 -0.335422 123 -0.000022 0.075711 -0.338054 124 0.000194 0.059668 -0.331695 125 -0.000354 0.073218 -0.352091 126 -0.000770 0.057973 -0.346838 127 -0.000033 -0.028951 -0.206128 128 0.000240 -0.031490 -0.207680 129 0.000030 -0.029488 -0.211021 130 -0.000055 -0.031895 -0.209908 131 0.000017 -0.027845 -0.197834 132 -0.000253 -0.029888 -0.196078 133 -0.103962 -0.145340 -0.079996 134 0.751278 -0.604645 -0.237112 ---------------------------------------- Tot 0.308624 -0.458069 -0.375690 ---------------------------------------- Max 1.396952 Res 0.188977 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.751278 constrained Stress-tensor-Voigt (kbar): -20.49 -17.19 -6.42 0.08 0.16 0.16 (Free)E + p*V (eV/cell) -118042.5790 Target enthalpy (eV/cell) -118091.2111 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 2.088 0.478 0.034 0.181 0.266 0.111 0.123 0.068 0.166 0.165 0.129 0.099 0.124 0.146 134 2.078 0.472 0.034 0.180 0.265 0.111 0.123 0.068 0.162 0.163 0.128 0.097 0.127 0.147 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.746 1.782 -0.005 1.696 1.844 1.670 -0.081 -0.104 -0.080 0.003 0.004 0.003 0.006 0.008 2 6.798 1.843 -0.030 1.682 1.902 1.676 -0.085 -0.144 -0.074 0.007 0.006 0.004 0.006 0.006 3 6.793 1.841 -0.030 1.608 1.924 1.718 -0.061 -0.146 -0.090 0.006 0.006 0.003 0.006 0.007 4 6.750 1.805 -0.018 1.758 1.754 1.692 -0.096 -0.089 -0.082 0.008 0.006 0.005 0.003 0.005 5 6.795 1.843 -0.031 1.613 1.921 1.717 -0.062 -0.146 -0.089 0.006 0.006 0.003 0.006 0.007 6 6.746 1.804 -0.017 1.756 1.754 1.688 -0.096 -0.088 -0.080 0.007 0.006 0.005 0.003 0.005 7 6.782 1.899 -0.059 1.741 1.759 1.731 -0.112 -0.106 -0.107 0.007 0.007 0.007 0.006 0.009 8 6.798 1.862 -0.039 1.682 1.892 1.677 -0.089 -0.144 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.747 1.783 -0.005 1.703 1.837 1.669 -0.083 -0.102 -0.080 0.003 0.004 0.003 0.006 0.008 10 6.797 1.844 -0.031 1.683 1.901 1.674 -0.086 -0.144 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.797 1.841 -0.031 1.644 1.924 1.697 -0.073 -0.148 -0.085 0.006 0.006 0.003 0.006 0.007 12 6.833 1.777 -0.013 1.771 1.804 1.736 -0.102 -0.078 -0.086 0.007 0.006 0.004 0.003 0.004 25 6.793 1.882 -0.051 1.745 1.752 1.746 -0.110 -0.110 -0.097 0.008 0.007 0.007 0.007 0.006 26 6.805 1.859 -0.042 1.714 1.772 1.772 -0.090 -0.109 -0.105 0.006 0.007 0.005 0.008 0.007 27 6.791 1.884 -0.051 1.737 1.756 1.743 -0.109 -0.109 -0.095 0.008 0.007 0.008 0.007 0.006 28 6.803 1.859 -0.042 1.715 1.770 1.771 -0.090 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.806 1.858 -0.041 1.751 1.767 1.738 -0.102 -0.108 -0.092 0.007 0.008 0.006 0.007 0.006 30 6.804 1.855 -0.039 1.709 1.783 1.768 -0.091 -0.110 -0.104 0.006 0.008 0.005 0.007 0.007 31 6.793 1.861 -0.041 1.724 1.782 1.730 -0.094 -0.110 -0.092 0.006 0.007 0.006 0.007 0.006 32 6.749 1.834 -0.029 1.793 1.690 1.722 -0.101 -0.086 -0.103 0.006 0.004 0.007 0.005 0.006 33 6.796 1.861 -0.041 1.723 1.783 1.735 -0.094 -0.111 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.752 1.834 -0.030 1.795 1.690 1.725 -0.102 -0.086 -0.103 0.006 0.004 0.007 0.005 0.006 35 6.792 1.863 -0.042 1.717 1.785 1.728 -0.092 -0.111 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.824 1.891 -0.063 1.807 1.785 1.714 -0.124 -0.112 -0.111 0.008 0.007 0.008 0.006 0.009 49 6.838 1.858 -0.047 1.782 1.746 1.781 -0.109 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.764 1.761 1.762 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.817 1.856 -0.042 1.770 1.735 1.774 -0.104 -0.099 -0.106 0.007 0.007 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.764 1.761 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.817 1.856 -0.042 1.770 1.735 1.774 -0.104 -0.100 -0.106 0.007 0.007 0.006 0.008 0.007 54 6.821 1.855 -0.042 1.764 1.761 1.761 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.803 1.856 -0.040 1.743 1.756 1.760 -0.098 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.829 1.857 -0.045 1.782 1.742 1.774 -0.108 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.742 1.755 1.759 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.826 1.857 -0.044 1.780 1.741 1.773 -0.108 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.748 1.765 1.761 -0.100 -0.109 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.794 1.857 -0.039 1.765 1.728 1.752 -0.101 -0.103 -0.098 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.042 1.770 1.745 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.769 1.745 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 1.764 1.747 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.215 0.412 0.232 1.974 1.978 1.974 1.989 1.962 0.009 0.006 0.007 0.002 0.006 0.244 0.219 0.201 14 11.182 0.345 0.242 1.968 1.981 1.974 1.976 1.972 0.007 0.004 0.008 0.007 0.007 0.206 0.235 0.250 15 11.211 0.420 0.227 1.975 1.979 1.972 1.990 1.961 0.010 0.006 0.006 0.002 0.006 0.243 0.214 0.200 16 11.182 0.350 0.240 1.968 1.981 1.974 1.977 1.972 0.007 0.004 0.008 0.007 0.007 0.205 0.234 0.250 17 11.158 0.346 0.236 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.007 0.231 0.225 0.211 18 11.162 0.324 0.259 1.963 1.982 1.973 1.977 1.971 0.008 0.003 0.008 0.007 0.008 0.197 0.233 0.251 19 11.183 0.354 0.228 1.973 1.983 1.972 1.982 1.970 0.007 0.004 0.006 0.004 0.007 0.234 0.229 0.229 20 11.145 0.072 0.423 1.979 1.979 1.981 1.975 1.977 0.005 0.006 0.004 0.006 0.005 0.252 0.241 0.242 21 11.181 0.356 0.226 1.972 1.982 1.972 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.228 0.229 22 11.145 0.067 0.426 1.979 1.979 1.981 1.975 1.977 0.005 0.006 0.004 0.006 0.005 0.252 0.242 0.242 23 11.178 0.373 0.217 1.972 1.982 1.972 1.984 1.971 0.008 0.005 0.007 0.004 0.008 0.228 0.221 0.227 24 11.116 0.449 0.189 1.979 1.985 1.979 1.978 1.974 0.009 0.003 0.002 0.006 0.010 0.198 0.131 0.223 37 11.212 0.313 0.281 1.982 1.980 1.970 1.976 1.973 0.002 0.003 0.006 0.006 0.005 0.227 0.245 0.242 38 11.197 0.378 0.215 1.976 1.978 1.976 1.981 1.975 0.006 0.005 0.007 0.004 0.006 0.236 0.227 0.227 39 11.215 0.386 0.223 1.975 1.978 1.972 1.977 1.980 0.004 0.006 0.008 0.006 0.005 0.218 0.231 0.246 40 11.199 0.386 0.209 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.226 41 11.214 0.388 0.222 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.217 0.231 0.245 42 11.199 0.387 0.208 1.976 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.226 43 11.226 0.412 0.208 1.974 1.980 1.977 1.979 1.976 0.005 0.004 0.008 0.006 0.006 0.214 0.228 0.249 44 11.209 0.363 0.244 1.980 1.976 1.971 1.981 1.974 0.006 0.006 0.007 0.006 0.005 0.239 0.240 0.212 45 11.204 0.397 0.204 1.975 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.225 0.435 0.197 1.981 1.978 1.972 1.976 1.973 0.006 0.007 0.010 0.008 0.006 0.239 0.225 0.214 47 11.223 0.411 0.208 1.974 1.981 1.977 1.979 1.976 0.005 0.004 0.008 0.006 0.006 0.214 0.227 0.248 48 11.210 0.363 0.244 1.980 1.976 1.971 1.981 1.974 0.006 0.006 0.007 0.006 0.005 0.240 0.240 0.212 61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.233 62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.225 0.225 0.229 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.179 0.333 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.229 0.236 0.232 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.180 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.236 0.232 67 11.171 0.341 0.231 1.977 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.234 0.231 0.222 68 11.174 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.228 0.233 69 11.178 0.342 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 71 11.177 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 72 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.230 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.234 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.184 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 0.230 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 33. Mean atomic displacement = 0.0272 * Maximum dynamic memory allocated = 469 MB siesta: ============================== Begin CG move = 92 ============================== outcoor: Atomic coordinates (fractional): 0.48653834 0.43942898 0.37746465 2 1 O 0.48524833 0.91792960 0.37783809 2 2 O 0.98291330 0.16003324 0.38039031 2 3 O 0.99429049 0.65441087 0.37903142 2 4 O 0.65495136 0.16055078 0.38067697 2 5 O 0.63903328 0.65686237 0.37865470 2 6 O 0.81612772 0.44144703 0.37724019 2 7 O 0.81775892 0.89963530 0.38093334 2 8 O 0.14551256 0.43838207 0.37777281 2 9 O 0.15261053 0.91821233 0.37815269 2 10 O 0.31991135 0.18152208 0.37810485 2 11 O 0.31613279 0.66377078 0.37857982 2 12 O 0.63791442 0.32071657 0.37349985 3 13 Zn 0.64887237 0.83653256 0.36680337 3 14 Zn 0.99126596 0.32160780 0.37490913 3 15 Zn 0.98694827 0.83915332 0.36726474 3 16 Zn 0.31674630 0.34509561 0.36799797 3 17 Zn 0.31818463 0.84605268 0.36706746 3 18 Zn 0.48148767 0.08769571 0.36987064 3 19 Zn 0.68280731 0.51628038 0.34783200 3 20 Zn 0.15944123 0.08798008 0.36968988 3 21 Zn -0.04777528 0.51669666 0.34801112 3 22 Zn 0.81846957 0.07055556 0.37176529 3 23 Zn 0.81673949 0.60720268 0.39472359 3 24 Zn 0.64793370 0.34920221 0.32684591 2 25 O 0.65323698 0.83801751 0.32310407 2 26 O 0.98658093 0.35041321 0.32690870 2 27 O 0.98245631 0.83832664 0.32357066 2 28 O 0.31567837 0.34191163 0.32427444 2 29 O 0.31722006 0.83220636 0.32319768 2 30 O 0.48377877 0.08989580 0.32345181 2 31 O 0.49194924 0.58903496 0.33014968 2 32 O 0.15220211 0.09043924 0.32368253 2 33 O 0.14248716 0.59082791 0.33047632 2 34 O 0.81823430 0.09372353 0.32454532 2 35 O 0.81636635 0.57930003 0.31871585 2 36 O 0.81740707 0.39449469 0.30671947 3 37 Zn 0.81770766 0.92983401 0.30967040 3 38 Zn 0.15456518 0.42032193 0.30949321 3 39 Zn 0.15173091 0.92271798 0.31008858 3 40 Zn 0.47707294 0.42156781 0.30934558 3 41 Zn 0.48333129 0.92287061 0.31005929 3 42 Zn 0.64962596 0.17032804 0.31056028 3 43 Zn 0.64772311 0.68191792 0.30702425 3 44 Zn 0.31768144 0.17197660 0.30955205 3 45 Zn 0.31745902 0.66909863 0.31034286 3 46 Zn 0.98568277 0.17135432 0.31099895 3 47 Zn 0.98398552 0.68133707 0.30729662 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 0.16188905 0.59246669 0.37084167 1 133 Al 0.47351209 0.59251238 0.37085026 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: 93 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.4542 D Electric field for dipole correction = -0.000000 0.000000 0.001784 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.3309 -118091.4963 -118091.4964 0.0512 -4.0208 Dipole moment in unit cell = 0.0000 -0.0000 -5.4580 D Electric field for dipole correction = -0.000000 0.000000 0.001509 Ry/Bohr/e siesta: 2 -118091.3786 -118091.2901 -118091.2903 0.0172 -4.2018 Dipole moment in unit cell = 0.0000 -0.0000 -5.8504 D Electric field for dipole correction = -0.000000 0.000000 0.001617 Ry/Bohr/e siesta: 3 -118091.3278 -118091.3766 -118091.3766 0.0121 -4.1312 Dipole moment in unit cell = 0.0000 -0.0000 -6.3758 D Electric field for dipole correction = -0.000000 0.000000 0.001762 Ry/Bohr/e siesta: 4 -118091.3124 -118091.3338 -118091.3339 0.0075 -4.0661 Dipole moment in unit cell = 0.0000 -0.0000 -6.4872 D Electric field for dipole correction = -0.000000 0.000000 0.001793 Ry/Bohr/e siesta: 5 -118091.3122 -118091.3146 -118091.3147 0.0055 -4.0539 Dipole moment in unit cell = 0.0000 -0.0000 -6.2924 D Electric field for dipole correction = -0.000000 0.000000 0.001739 Ry/Bohr/e siesta: 6 -118091.3115 -118091.3058 -118091.3059 0.0030 -4.0661 Dipole moment in unit cell = 0.0000 -0.0000 -6.2920 D Electric field for dipole correction = -0.000000 0.000000 0.001739 Ry/Bohr/e siesta: 7 -118091.3115 -118091.3057 -118091.3057 0.0029 -4.0661 Dipole moment in unit cell = 0.0000 -0.0000 -6.3042 D Electric field for dipole correction = -0.000000 0.000000 0.001742 Ry/Bohr/e siesta: 8 -118091.3109 -118091.3060 -118091.3060 0.0010 -4.0622 Dipole moment in unit cell = 0.0000 -0.0000 -6.3139 D Electric field for dipole correction = -0.000000 0.000000 0.001745 Ry/Bohr/e siesta: 9 -118091.3106 -118091.3080 -118091.3081 0.0004 -4.0623 Dipole moment in unit cell = 0.0000 -0.0000 -6.3122 D Electric field for dipole correction = -0.000000 0.000000 0.001745 Ry/Bohr/e siesta: E_KS(eV) = -118091.3086 siesta: Atomic forces (eV/Ang): 1 0.256842 0.002716 0.061102 2 0.198487 -0.120603 -0.038012 3 0.165315 -0.055490 0.036834 4 0.181705 -0.005562 -0.235579 5 -0.042527 0.084091 0.065018 6 0.025266 -0.279498 -0.130502 7 0.016500 -0.045149 0.087800 8 -0.151639 0.033217 -0.055745 9 -0.132134 0.226628 -0.021343 10 -0.384585 -0.055403 -0.043921 11 0.043112 0.151438 0.042565 12 0.467978 -0.215917 -0.030713 13 0.196323 -0.176067 0.372681 14 0.086056 0.526077 0.044645 15 0.126618 -0.159908 0.153738 16 0.130741 -0.004502 0.020423 17 -0.040434 -0.122946 -0.138884 18 0.019970 0.082705 0.056975 19 0.078933 -0.208331 -0.144700 20 -0.046391 -0.358437 -0.239715 21 -0.111321 -0.210250 -0.024921 22 0.065265 -0.404737 -0.131060 23 -0.037611 -0.236391 -0.007026 24 0.020758 -0.046401 -0.075750 25 -0.068698 0.061252 -0.067199 26 -0.033822 0.041287 0.137106 27 -0.160665 -0.011175 0.012598 28 -0.029380 -0.046595 0.018583 29 0.189093 0.018812 -0.039898 30 0.082548 -0.055481 -0.005495 31 0.006339 0.035141 0.044773 32 -0.047800 0.092143 -0.181617 33 -0.049697 -0.056932 -0.016388 34 0.050140 -0.055480 -0.304026 35 -0.120879 0.104192 0.012225 36 0.036053 -0.124189 0.099865 37 0.011590 -0.190510 -0.081811 38 0.059634 -0.070887 0.011673 39 -0.150065 0.126553 -0.223864 40 -0.046606 0.038638 0.036915 41 -0.026857 -0.233474 -0.038790 42 0.015380 -0.039920 0.030745 43 0.102429 0.027199 0.006493 44 0.107129 -0.016386 -0.060231 45 0.022797 -0.179557 -0.040844 46 -0.031156 0.315280 -0.212747 47 0.032848 -0.094917 -0.016657 48 0.151880 0.234971 -0.095051 49 -0.010191 -0.035642 -0.333960 50 -0.001613 -0.085103 0.322100 51 -0.054544 0.317968 0.805976 52 -0.030942 -0.118604 0.373453 53 0.046694 0.310138 0.791803 54 0.032466 -0.131518 0.354360 55 0.059733 0.368321 0.880771 56 -0.113491 -0.188114 0.423207 57 -0.066096 0.368869 0.858827 58 0.087360 -0.197525 0.423107 59 0.006710 0.279537 0.513041 60 0.007589 -0.381888 1.374576 61 0.006572 0.059422 0.087085 62 -0.003226 0.021564 -0.069408 63 -0.045027 0.023034 0.148964 64 -0.065037 0.034832 -0.324802 65 0.047486 0.024593 0.163646 66 0.070328 0.024299 -0.289575 67 -0.018249 -0.396674 -0.238330 68 -0.005299 0.309131 -0.022361 69 0.101881 -0.389605 -0.366128 70 0.056170 0.378438 -0.156714 71 -0.083996 -0.374866 -0.375407 72 -0.045494 0.391834 -0.168523 73 -0.001523 0.011851 -0.061091 74 -0.003274 -0.009688 0.205679 75 0.014017 0.013951 -0.071452 76 0.021673 0.000055 0.139124 77 -0.007854 0.012311 -0.080771 78 -0.014505 0.000646 0.126221 79 0.002676 0.093762 0.102930 80 0.001342 -0.083842 0.042683 81 -0.002384 0.097223 0.104471 82 -0.013837 -0.085384 0.054675 83 0.000784 0.095481 0.119567 84 0.014237 -0.087966 0.064079 85 0.007175 -0.037951 0.099121 86 0.023489 0.112430 -0.007603 87 -0.004014 -0.031803 0.113426 88 -0.005115 0.105012 0.016991 89 -0.005244 -0.041857 0.101436 90 -0.021284 0.111732 -0.004143 91 0.006169 -0.050261 -0.173038 92 0.004065 0.024345 -0.103915 93 0.003529 -0.069838 -0.192902 94 0.002069 0.020202 -0.113885 95 -0.010587 -0.052708 -0.184295 96 -0.006674 0.027967 -0.101958 97 0.000703 0.040823 0.150182 98 0.001443 0.003401 0.186900 99 -0.002348 0.042369 0.152741 100 -0.004510 0.003227 0.194115 101 0.002183 0.041663 0.153758 102 0.004686 0.002670 0.195252 103 0.001543 -0.005932 0.052425 104 0.001796 -0.032076 0.013874 105 0.001085 -0.008062 0.043725 106 0.000774 -0.031795 0.010217 107 -0.002265 -0.006940 0.043954 108 -0.001400 -0.031274 0.013173 109 -0.001400 -0.170632 -0.160137 110 -0.003244 -0.164823 -0.188885 111 0.000861 -0.169766 -0.160046 112 0.002900 -0.164474 -0.188174 113 -0.000536 -0.168769 -0.162087 114 -0.000598 -0.163036 -0.193264 115 0.002499 0.046421 -0.209983 116 0.000216 0.090709 -0.204686 117 -0.002915 0.046235 -0.209466 118 -0.001790 0.088999 -0.205903 119 0.000107 0.044962 -0.209493 120 -0.000302 0.088162 -0.202180 121 0.000359 0.073727 -0.344328 122 0.000740 0.059221 -0.335915 123 -0.000086 0.075551 -0.338287 124 0.000205 0.059627 -0.332152 125 -0.000379 0.073146 -0.352334 126 -0.000710 0.057871 -0.347298 127 -0.000016 -0.028914 -0.205615 128 0.000227 -0.031399 -0.207206 129 0.000024 -0.029467 -0.210512 130 -0.000055 -0.031808 -0.209422 131 0.000007 -0.027807 -0.197325 132 -0.000241 -0.029805 -0.195601 133 0.042467 0.037572 0.009157 134 -0.657593 0.416294 -0.041329 ---------------------------------------- Tot 0.604613 -0.794769 -0.370831 ---------------------------------------- Max 1.374576 Res 0.186014 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.657593 constrained Stress-tensor-Voigt (kbar): -20.50 -17.14 -6.66 -0.18 0.10 0.02 (Free)E + p*V (eV/cell) -118042.4446 Target enthalpy (eV/cell) -118091.3088 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 2.096 0.480 0.033 0.181 0.267 0.112 0.122 0.068 0.168 0.162 0.129 0.100 0.128 0.147 134 2.099 0.483 0.033 0.179 0.267 0.112 0.122 0.068 0.170 0.164 0.128 0.099 0.126 0.147 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.765 1.784 -0.009 1.715 1.846 1.676 -0.088 -0.104 -0.082 0.003 0.005 0.003 0.006 0.009 2 6.796 1.842 -0.030 1.678 1.903 1.678 -0.085 -0.145 -0.074 0.007 0.006 0.004 0.006 0.006 3 6.792 1.841 -0.030 1.608 1.925 1.717 -0.062 -0.146 -0.089 0.006 0.006 0.003 0.006 0.007 4 6.748 1.806 -0.018 1.757 1.751 1.692 -0.097 -0.088 -0.080 0.007 0.006 0.005 0.003 0.005 5 6.794 1.843 -0.031 1.613 1.922 1.717 -0.063 -0.146 -0.089 0.006 0.006 0.003 0.006 0.007 6 6.755 1.806 -0.019 1.752 1.756 1.701 -0.096 -0.089 -0.083 0.008 0.006 0.005 0.003 0.005 7 6.776 1.899 -0.058 1.741 1.749 1.731 -0.110 -0.105 -0.106 0.007 0.007 0.006 0.006 0.009 8 6.796 1.862 -0.038 1.679 1.893 1.677 -0.089 -0.145 -0.073 0.007 0.006 0.005 0.006 0.005 9 6.758 1.784 -0.008 1.708 1.845 1.673 -0.084 -0.104 -0.082 0.003 0.004 0.003 0.006 0.009 10 6.796 1.843 -0.030 1.680 1.903 1.674 -0.086 -0.145 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.799 1.840 -0.031 1.644 1.929 1.697 -0.073 -0.149 -0.086 0.006 0.006 0.003 0.006 0.007 12 6.799 1.767 -0.005 1.756 1.800 1.707 -0.095 -0.077 -0.076 0.007 0.005 0.004 0.003 0.004 25 6.794 1.883 -0.052 1.743 1.755 1.746 -0.110 -0.110 -0.097 0.008 0.007 0.008 0.007 0.006 26 6.806 1.859 -0.042 1.716 1.772 1.772 -0.090 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.796 1.885 -0.053 1.741 1.761 1.741 -0.110 -0.111 -0.095 0.008 0.007 0.008 0.007 0.006 28 6.802 1.860 -0.042 1.716 1.767 1.771 -0.090 -0.108 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.809 1.859 -0.042 1.753 1.768 1.738 -0.103 -0.108 -0.092 0.007 0.008 0.006 0.008 0.006 30 6.802 1.856 -0.039 1.710 1.781 1.766 -0.091 -0.110 -0.103 0.006 0.008 0.005 0.008 0.007 31 6.795 1.861 -0.041 1.723 1.784 1.732 -0.094 -0.111 -0.092 0.006 0.007 0.006 0.007 0.006 32 6.753 1.834 -0.029 1.790 1.692 1.728 -0.101 -0.085 -0.104 0.006 0.004 0.007 0.005 0.006 33 6.795 1.861 -0.041 1.725 1.781 1.734 -0.095 -0.110 -0.092 0.006 0.007 0.006 0.007 0.006 34 6.751 1.832 -0.028 1.793 1.692 1.724 -0.102 -0.086 -0.103 0.006 0.004 0.007 0.005 0.006 35 6.785 1.863 -0.040 1.714 1.779 1.727 -0.092 -0.109 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.821 1.890 -0.062 1.804 1.781 1.716 -0.123 -0.111 -0.110 0.007 0.007 0.008 0.006 0.009 49 6.838 1.858 -0.047 1.783 1.746 1.781 -0.109 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.764 1.761 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.816 1.855 -0.042 1.770 1.736 1.772 -0.104 -0.100 -0.105 0.007 0.007 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.763 1.762 1.760 -0.104 -0.105 -0.102 0.007 0.008 0.006 0.008 0.006 53 6.817 1.856 -0.042 1.771 1.735 1.774 -0.104 -0.100 -0.106 0.007 0.007 0.006 0.008 0.007 54 6.820 1.855 -0.042 1.763 1.762 1.760 -0.104 -0.106 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.803 1.856 -0.040 1.744 1.755 1.761 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.829 1.857 -0.045 1.781 1.744 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.743 1.754 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.828 1.857 -0.044 1.780 1.743 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.749 1.765 1.761 -0.100 -0.109 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.797 1.857 -0.040 1.768 1.727 1.755 -0.101 -0.102 -0.099 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.042 1.770 1.745 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.213 0.416 0.231 1.973 1.979 1.973 1.989 1.963 0.010 0.006 0.007 0.002 0.006 0.243 0.216 0.200 14 11.182 0.349 0.239 1.967 1.980 1.974 1.977 1.973 0.007 0.004 0.008 0.007 0.007 0.205 0.235 0.251 15 11.212 0.423 0.227 1.974 1.979 1.972 1.990 1.962 0.010 0.006 0.006 0.002 0.006 0.243 0.212 0.200 16 11.186 0.356 0.237 1.968 1.982 1.974 1.977 1.971 0.007 0.003 0.008 0.007 0.007 0.204 0.234 0.250 17 11.146 0.330 0.243 1.973 1.978 1.974 1.982 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.225 0.210 18 11.159 0.319 0.260 1.963 1.982 1.972 1.977 1.971 0.008 0.003 0.008 0.007 0.007 0.198 0.233 0.250 19 11.183 0.356 0.227 1.973 1.983 1.972 1.982 1.970 0.007 0.004 0.006 0.004 0.007 0.235 0.228 0.228 20 11.148 0.060 0.433 1.978 1.978 1.980 1.975 1.976 0.005 0.006 0.004 0.006 0.005 0.252 0.243 0.246 21 11.182 0.359 0.224 1.972 1.983 1.972 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.228 0.228 22 11.147 0.059 0.432 1.978 1.978 1.981 1.975 1.976 0.005 0.006 0.004 0.006 0.005 0.252 0.243 0.245 23 11.172 0.365 0.220 1.972 1.982 1.972 1.984 1.970 0.008 0.005 0.007 0.004 0.008 0.228 0.222 0.226 24 11.112 0.445 0.190 1.979 1.985 1.979 1.978 1.974 0.009 0.003 0.002 0.006 0.010 0.199 0.130 0.222 37 11.211 0.305 0.288 1.982 1.979 1.970 1.976 1.973 0.002 0.003 0.006 0.006 0.006 0.228 0.246 0.241 38 11.198 0.381 0.214 1.976 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.004 0.005 0.237 0.226 0.227 39 11.211 0.381 0.226 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.217 0.230 0.245 40 11.199 0.387 0.208 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.225 0.226 41 11.213 0.389 0.221 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.217 0.230 0.244 42 11.199 0.385 0.210 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.226 0.226 43 11.229 0.416 0.206 1.974 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.213 0.228 0.250 44 11.202 0.354 0.248 1.980 1.976 1.971 1.981 1.974 0.006 0.006 0.007 0.006 0.005 0.240 0.238 0.212 45 11.203 0.392 0.208 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.239 46 11.228 0.443 0.193 1.981 1.978 1.972 1.976 1.973 0.006 0.007 0.010 0.008 0.006 0.238 0.225 0.213 47 11.227 0.414 0.207 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.213 0.227 0.250 48 11.206 0.360 0.244 1.979 1.976 1.971 1.981 1.974 0.006 0.006 0.007 0.006 0.005 0.240 0.239 0.212 61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.229 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.179 0.332 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.229 0.236 0.232 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.179 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.235 0.232 67 11.172 0.341 0.231 1.977 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.222 68 11.175 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.233 69 11.179 0.342 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.234 0.224 70 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.230 0.233 71 11.177 0.340 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.175 0.340 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.230 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.234 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.184 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 0.230 0.228 96 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 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 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 470 MB siesta: ============================== Begin CG move = 93 ============================== outcoor: Atomic coordinates (fractional): 0.48668555 0.43942991 0.37753317 2 1 O 0.48531742 0.91799327 0.37785393 2 2 O 0.98292570 0.16006557 0.38038922 2 3 O 0.99451434 0.65454045 0.37906968 2 4 O 0.65491191 0.16059036 0.38067995 2 5 O 0.63886782 0.65689528 0.37873013 2 6 O 0.81618648 0.44155914 0.37716751 2 7 O 0.81776625 0.89948913 0.38092329 2 8 O 0.14551486 0.43844327 0.37785768 2 9 O 0.15250077 0.91826486 0.37816877 2 10 O 0.31986140 0.18143660 0.37813871 2 11 O 0.31627134 0.66386265 0.37856614 2 12 O 0.63812752 0.32062866 0.37344247 3 13 Zn 0.64886626 0.83676880 0.36679542 3 14 Zn 0.99104581 0.32149928 0.37487358 3 15 Zn 0.98699245 0.83912669 0.36726282 3 16 Zn 0.31674057 0.34494317 0.36799947 3 17 Zn 0.31814390 0.84621112 0.36706072 3 18 Zn 0.48145744 0.08768791 0.36987247 3 19 Zn 0.68262249 0.51651160 0.34787263 3 20 Zn 0.15937698 0.08794325 0.36969687 3 21 Zn -0.04770487 0.51692307 0.34803493 3 22 Zn 0.81842359 0.07043482 0.37176672 3 23 Zn 0.81676661 0.60727240 0.39471907 3 24 Zn 0.64794723 0.34909443 0.32683705 2 25 O 0.65316941 0.83797240 0.32310254 2 26 O 0.98665566 0.35024937 0.32691692 2 27 O 0.98243600 0.83830916 0.32356475 2 28 O 0.31570880 0.34211409 0.32424663 2 29 O 0.31729101 0.83199416 0.32317462 2 30 O 0.48371860 0.08995623 0.32346082 2 31 O 0.49182169 0.58899777 0.33022166 2 32 O 0.15222561 0.09030641 0.32367442 2 33 O 0.14247256 0.59084444 0.33050721 2 34 O 0.81822092 0.09366843 0.32452522 2 35 O 0.81640792 0.57915841 0.31874723 2 36 O 0.81742921 0.39448589 0.30672867 3 37 Zn 0.81776799 0.92980981 0.30968381 3 38 Zn 0.15438397 0.42070640 0.30947613 3 39 Zn 0.15175330 0.92269142 0.31007747 3 40 Zn 0.47711494 0.42153522 0.30934256 3 41 Zn 0.48328149 0.92280820 0.31004845 3 42 Zn 0.64971238 0.17022349 0.31057923 3 43 Zn 0.64790838 0.68184545 0.30702083 3 44 Zn 0.31768106 0.17207660 0.30955662 3 45 Zn 0.31748694 0.66895516 0.31038391 3 46 Zn 0.98565698 0.17121265 0.31101330 3 47 Zn 0.98403092 0.68133229 0.30730498 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 0.16200740 0.59248565 0.37091208 1 133 Al 0.47315062 0.59271013 0.37092329 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: 94 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.2889 D Electric field for dipole correction = -0.000000 0.000000 0.001738 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.3125 -118091.2876 -118091.2877 0.0204 -4.0714 Dipole moment in unit cell = 0.0000 -0.0000 -6.4566 D Electric field for dipole correction = -0.000000 0.000000 0.001785 Ry/Bohr/e siesta: 2 -118091.3114 -118091.3102 -118091.3103 0.0025 -4.0457 Dipole moment in unit cell = 0.0000 -0.0000 -6.3997 D Electric field for dipole correction = -0.000000 0.000000 0.001769 Ry/Bohr/e siesta: 3 -118091.3114 -118091.3034 -118091.3035 0.0063 -4.0543 Dipole moment in unit cell = 0.0000 -0.0000 -6.3053 D Electric field for dipole correction = -0.000000 0.000000 0.001743 Ry/Bohr/e siesta: 4 -118091.3121 -118091.3106 -118091.3107 0.0011 -4.0655 Dipole moment in unit cell = 0.0000 -0.0000 -6.2997 D Electric field for dipole correction = -0.000000 0.000000 0.001741 Ry/Bohr/e siesta: 5 -118091.3122 -118091.3108 -118091.3109 0.0010 -4.0663 Dipole moment in unit cell = 0.0000 -0.0000 -6.3149 D Electric field for dipole correction = -0.000000 0.000000 0.001745 Ry/Bohr/e siesta: 6 -118091.3120 -118091.3117 -118091.3118 0.0004 -4.0655 Dipole moment in unit cell = 0.0000 -0.0000 -6.3227 D Electric field for dipole correction = -0.000000 0.000000 0.001748 Ry/Bohr/e siesta: E_KS(eV) = -118091.3118 siesta: Atomic forces (eV/Ang): 1 0.236929 0.023254 0.045115 2 0.171511 -0.125896 -0.037856 3 0.145141 -0.092744 0.037758 4 0.155401 -0.009427 -0.224900 5 -0.027206 0.051530 0.065668 6 0.034584 -0.268135 -0.143673 7 0.020748 -0.046863 0.098876 8 -0.140954 0.047568 -0.049728 9 -0.129945 0.207289 -0.041924 10 -0.365717 -0.065630 -0.044768 11 0.042193 0.151819 0.035742 12 0.385842 -0.174808 -0.002058 13 0.175238 -0.129923 0.372391 14 0.077105 0.470811 0.040323 15 0.134333 -0.113929 0.131135 16 0.129772 -0.008053 0.016955 17 -0.033593 -0.089128 -0.138245 18 0.027028 0.080474 0.053230 19 0.077264 -0.196770 -0.146414 20 -0.051859 -0.357876 -0.220936 21 -0.098984 -0.188523 -0.029365 22 0.071683 -0.413662 -0.125348 23 -0.030271 -0.213504 -0.000581 24 0.015370 -0.049138 -0.076421 25 -0.070019 0.069608 -0.063362 26 -0.026133 0.041999 0.134457 27 -0.159729 -0.001997 0.012072 28 -0.023693 -0.046409 0.024257 29 0.154001 0.014634 -0.027669 30 0.068746 -0.026589 0.008123 31 0.009588 0.018499 0.042285 32 -0.034794 0.095815 -0.201082 33 -0.043183 -0.048254 -0.012622 34 0.047001 -0.054267 -0.298544 35 -0.117306 0.096074 0.028948 36 0.033520 -0.106654 0.091934 37 0.013843 -0.192526 -0.072573 38 0.045498 -0.077081 0.000865 39 -0.136490 0.049883 -0.198441 40 -0.040776 0.032908 0.032667 41 -0.011883 -0.222196 -0.035284 42 0.025532 -0.020047 0.025690 43 0.081791 0.046555 -0.003777 44 0.101290 -0.009880 -0.052915 45 0.015124 -0.182532 -0.042220 46 -0.029657 0.299972 -0.211776 47 0.052458 -0.062727 -0.025174 48 0.145597 0.231894 -0.106749 49 -0.009414 -0.033724 -0.329104 50 -0.001567 -0.086481 0.325512 51 -0.056444 0.321222 0.801546 52 -0.030981 -0.119604 0.371106 53 0.048338 0.312007 0.788465 54 0.032407 -0.131051 0.352605 55 0.059935 0.366288 0.880274 56 -0.111945 -0.189403 0.425947 57 -0.065996 0.367198 0.858070 58 0.086614 -0.198105 0.429873 59 0.006354 0.279082 0.512830 60 0.007077 -0.383653 1.376353 61 0.006160 0.060823 0.088074 62 -0.002681 0.019424 -0.071132 63 -0.044072 0.025064 0.150115 64 -0.068120 0.034429 -0.323810 65 0.046992 0.026585 0.164590 66 0.073332 0.025973 -0.291331 67 -0.017330 -0.397234 -0.236268 68 -0.005348 0.306023 -0.021147 69 0.100766 -0.391455 -0.364581 70 0.055487 0.379279 -0.157145 71 -0.084054 -0.376245 -0.373188 72 -0.044947 0.393211 -0.168469 73 -0.001424 0.011499 -0.061945 74 -0.003256 -0.009299 0.205671 75 0.013817 0.013604 -0.071943 76 0.022068 0.000248 0.138552 77 -0.007732 0.011949 -0.081125 78 -0.014795 0.000655 0.125729 79 0.002432 0.093794 0.102765 80 0.001346 -0.083491 0.042441 81 -0.002176 0.097210 0.104045 82 -0.013701 -0.085397 0.054834 83 0.000785 0.095509 0.118713 84 0.014073 -0.088099 0.064352 85 0.006997 -0.038025 0.099462 86 0.023673 0.112279 -0.007743 87 -0.003958 -0.031905 0.113613 88 -0.005123 0.104903 0.017457 89 -0.005128 -0.041814 0.101901 90 -0.021470 0.111539 -0.004356 91 0.006073 -0.050235 -0.172898 92 0.004173 0.024516 -0.103884 93 0.003415 -0.070137 -0.192594 94 0.002102 0.020617 -0.113740 95 -0.010374 -0.052733 -0.183945 96 -0.006816 0.028237 -0.101903 97 0.000702 0.040779 0.150126 98 0.001465 0.003413 0.186828 99 -0.002303 0.042311 0.152630 100 -0.004520 0.003278 0.194050 101 0.002145 0.041567 0.153582 102 0.004685 0.002722 0.195216 103 0.001562 -0.005834 0.052331 104 0.001800 -0.032081 0.013873 105 0.001034 -0.008002 0.043618 106 0.000776 -0.031804 0.010246 107 -0.002242 -0.006899 0.043853 108 -0.001403 -0.031266 0.013193 109 -0.001373 -0.170593 -0.160007 110 -0.003264 -0.164909 -0.188764 111 0.000852 -0.169726 -0.159926 112 0.002923 -0.164546 -0.188030 113 -0.000550 -0.168724 -0.161902 114 -0.000594 -0.163109 -0.193168 115 0.002498 0.046391 -0.209886 116 0.000214 0.090721 -0.204625 117 -0.002926 0.046195 -0.209335 118 -0.001790 0.089012 -0.205864 119 0.000116 0.044947 -0.209425 120 -0.000301 0.088156 -0.202110 121 0.000347 0.073619 -0.345090 122 0.000749 0.059102 -0.336650 123 -0.000086 0.075438 -0.339065 124 0.000203 0.059492 -0.332917 125 -0.000381 0.073029 -0.353103 126 -0.000727 0.057758 -0.348044 127 -0.000017 -0.028782 -0.204705 128 0.000227 -0.031276 -0.206295 129 0.000024 -0.029334 -0.209603 130 -0.000053 -0.031684 -0.208512 131 0.000006 -0.027673 -0.196416 132 -0.000243 -0.029682 -0.194690 133 0.030603 0.020199 -0.002046 134 -0.526694 0.320407 -0.057854 ---------------------------------------- Tot 0.610971 -0.796896 -0.371758 ---------------------------------------- Max 1.376353 Res 0.182014 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.526694 constrained Stress-tensor-Voigt (kbar): -20.48 -17.14 -6.63 -0.17 0.10 0.04 (Free)E + p*V (eV/cell) -118042.4984 Target enthalpy (eV/cell) -118091.3119 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 2.095 0.480 0.033 0.181 0.267 0.111 0.122 0.068 0.168 0.163 0.129 0.100 0.127 0.147 134 2.097 0.482 0.033 0.179 0.267 0.112 0.122 0.068 0.169 0.164 0.128 0.099 0.126 0.147 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.764 1.784 -0.008 1.713 1.846 1.676 -0.087 -0.104 -0.082 0.003 0.004 0.003 0.006 0.009 2 6.797 1.842 -0.030 1.678 1.903 1.678 -0.085 -0.145 -0.074 0.007 0.006 0.004 0.006 0.006 3 6.792 1.841 -0.030 1.608 1.925 1.717 -0.062 -0.146 -0.089 0.006 0.006 0.003 0.006 0.007 4 6.748 1.806 -0.018 1.757 1.751 1.692 -0.097 -0.088 -0.080 0.007 0.006 0.005 0.003 0.005 5 6.794 1.843 -0.031 1.613 1.922 1.717 -0.063 -0.146 -0.089 0.006 0.006 0.003 0.006 0.007 6 6.754 1.806 -0.019 1.752 1.756 1.700 -0.096 -0.089 -0.083 0.008 0.006 0.005 0.003 0.005 7 6.776 1.899 -0.058 1.741 1.750 1.731 -0.110 -0.105 -0.107 0.007 0.007 0.006 0.006 0.009 8 6.796 1.862 -0.038 1.679 1.893 1.677 -0.089 -0.145 -0.073 0.007 0.006 0.005 0.006 0.005 9 6.757 1.784 -0.008 1.708 1.844 1.673 -0.084 -0.104 -0.082 0.003 0.004 0.003 0.006 0.009 10 6.796 1.843 -0.030 1.681 1.902 1.674 -0.086 -0.145 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.799 1.840 -0.031 1.644 1.929 1.697 -0.073 -0.149 -0.086 0.006 0.006 0.003 0.006 0.007 12 6.803 1.768 -0.006 1.757 1.800 1.710 -0.095 -0.077 -0.077 0.007 0.005 0.004 0.003 0.004 25 6.794 1.883 -0.052 1.743 1.755 1.746 -0.110 -0.110 -0.097 0.008 0.007 0.008 0.007 0.006 26 6.806 1.859 -0.042 1.716 1.772 1.772 -0.090 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.795 1.885 -0.053 1.741 1.760 1.742 -0.110 -0.111 -0.095 0.008 0.007 0.008 0.007 0.006 28 6.802 1.860 -0.042 1.715 1.768 1.771 -0.090 -0.108 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.809 1.859 -0.042 1.753 1.768 1.738 -0.103 -0.108 -0.092 0.007 0.008 0.006 0.008 0.006 30 6.802 1.856 -0.039 1.710 1.781 1.767 -0.091 -0.110 -0.103 0.006 0.008 0.005 0.008 0.007 31 6.795 1.861 -0.041 1.723 1.784 1.732 -0.094 -0.111 -0.092 0.006 0.007 0.006 0.007 0.006 32 6.752 1.834 -0.029 1.790 1.691 1.728 -0.101 -0.085 -0.104 0.006 0.004 0.007 0.005 0.006 33 6.795 1.861 -0.041 1.725 1.782 1.734 -0.095 -0.110 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.751 1.832 -0.029 1.793 1.692 1.724 -0.102 -0.086 -0.103 0.006 0.004 0.007 0.005 0.006 35 6.785 1.863 -0.041 1.715 1.779 1.727 -0.092 -0.110 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.822 1.890 -0.062 1.804 1.781 1.716 -0.124 -0.111 -0.110 0.007 0.007 0.008 0.006 0.009 49 6.838 1.858 -0.047 1.783 1.746 1.781 -0.109 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.764 1.761 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.816 1.855 -0.042 1.770 1.736 1.773 -0.104 -0.100 -0.105 0.007 0.007 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.763 1.761 1.760 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.817 1.856 -0.042 1.771 1.735 1.774 -0.104 -0.100 -0.106 0.007 0.007 0.006 0.008 0.007 54 6.820 1.855 -0.042 1.763 1.762 1.760 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.803 1.856 -0.040 1.744 1.755 1.761 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.829 1.857 -0.045 1.781 1.744 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.828 1.857 -0.044 1.780 1.742 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.749 1.765 1.761 -0.100 -0.109 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.797 1.857 -0.040 1.768 1.727 1.755 -0.101 -0.102 -0.099 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.042 1.770 1.745 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.745 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.213 0.416 0.231 1.973 1.979 1.973 1.989 1.963 0.010 0.006 0.007 0.002 0.006 0.243 0.216 0.200 14 11.182 0.348 0.239 1.967 1.981 1.974 1.977 1.973 0.007 0.004 0.008 0.007 0.007 0.205 0.235 0.251 15 11.212 0.423 0.227 1.974 1.979 1.972 1.990 1.962 0.010 0.006 0.006 0.002 0.006 0.243 0.212 0.200 16 11.185 0.356 0.237 1.968 1.981 1.974 1.977 1.971 0.007 0.003 0.008 0.007 0.007 0.204 0.234 0.250 17 11.147 0.331 0.242 1.973 1.978 1.974 1.982 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.225 0.210 18 11.159 0.319 0.260 1.963 1.982 1.972 1.977 1.971 0.008 0.003 0.008 0.007 0.007 0.198 0.233 0.250 19 11.183 0.356 0.227 1.973 1.983 1.972 1.982 1.970 0.007 0.004 0.006 0.004 0.007 0.235 0.228 0.228 20 11.148 0.061 0.432 1.978 1.978 1.980 1.975 1.977 0.005 0.006 0.004 0.006 0.005 0.252 0.243 0.245 21 11.181 0.359 0.224 1.972 1.983 1.972 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.228 0.228 22 11.147 0.060 0.431 1.978 1.978 1.981 1.975 1.977 0.005 0.006 0.004 0.006 0.005 0.252 0.243 0.245 23 11.172 0.366 0.219 1.972 1.982 1.972 1.984 1.970 0.008 0.005 0.007 0.004 0.008 0.228 0.222 0.226 24 11.112 0.445 0.190 1.979 1.985 1.979 1.978 1.974 0.009 0.003 0.002 0.006 0.010 0.199 0.130 0.223 37 11.211 0.306 0.287 1.982 1.979 1.970 1.976 1.973 0.002 0.003 0.006 0.006 0.006 0.228 0.246 0.241 38 11.198 0.380 0.214 1.976 1.978 1.976 1.981 1.976 0.006 0.005 0.007 0.004 0.005 0.237 0.226 0.227 39 11.212 0.382 0.226 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.217 0.230 0.245 40 11.199 0.387 0.208 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.225 0.226 41 11.213 0.389 0.221 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.217 0.230 0.244 42 11.199 0.385 0.210 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.226 0.226 43 11.229 0.415 0.206 1.974 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.213 0.228 0.250 44 11.203 0.355 0.247 1.980 1.976 1.971 1.981 1.974 0.006 0.006 0.007 0.006 0.005 0.240 0.238 0.212 45 11.203 0.392 0.207 1.975 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.239 46 11.227 0.442 0.193 1.981 1.978 1.972 1.976 1.973 0.006 0.007 0.010 0.008 0.006 0.238 0.225 0.213 47 11.227 0.414 0.207 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.213 0.227 0.250 48 11.206 0.360 0.244 1.980 1.976 1.971 1.981 1.974 0.006 0.006 0.007 0.006 0.005 0.240 0.239 0.212 61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.229 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.179 0.332 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.229 0.236 0.232 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.179 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.235 0.232 67 11.172 0.341 0.231 1.977 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.222 68 11.175 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.233 69 11.179 0.342 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.234 0.224 70 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 71 11.177 0.340 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.175 0.340 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.230 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.234 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.184 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 0.230 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 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 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 34. Mean atomic displacement = 0.0245 * Maximum dynamic memory allocated = 471 MB siesta: ============================== Begin CG move = 94 ============================== outcoor: Atomic coordinates (fractional): 0.48697794 0.43953582 0.37710448 2 1 O 0.48579133 0.91693907 0.37770039 2 2 O 0.98364921 0.15939096 0.38043938 2 3 O 0.99381526 0.65358802 0.37854841 2 4 O 0.65503614 0.16056254 0.38073311 2 5 O 0.64021887 0.65536861 0.37804031 2 6 O 0.81589104 0.44054796 0.37778756 2 7 O 0.81692811 0.90074208 0.38093758 2 8 O 0.14477334 0.43901710 0.37721646 2 9 O 0.15122730 0.91757997 0.37800578 2 10 O 0.32044651 0.18276880 0.37794203 2 11 O 0.31745565 0.66237461 0.37865954 2 12 O 0.63761445 0.32061572 0.37426382 3 13 Zn 0.64933945 0.83739168 0.36689653 3 14 Zn 0.99333645 0.32170798 0.37527017 3 15 Zn 0.98740766 0.83927412 0.36729532 3 16 Zn 0.31659317 0.34557914 0.36783317 3 17 Zn 0.31857985 0.84549138 0.36716785 3 18 Zn 0.48210030 0.08679122 0.36969460 3 19 Zn 0.68362642 0.51316321 0.34733927 3 20 Zn 0.15927406 0.08728960 0.36961486 3 21 Zn -0.04779747 0.51333864 0.34772699 3 22 Zn 0.81857639 0.07024759 0.37175608 3 23 Zn 0.81666264 0.60654692 0.39466455 3 24 Zn 0.64746169 0.35018525 0.32682765 2 25 O 0.65349635 0.83849115 0.32326477 2 26 O 0.98524098 0.35138634 0.32687295 2 27 O 0.98244588 0.83820712 0.32363344 2 28 O 0.31635553 0.34076791 0.32441011 2 29 O 0.31717826 0.83335069 0.32334517 2 30 O 0.48419320 0.08962273 0.32344537 2 31 O 0.49252014 0.58972130 0.32949125 2 32 O 0.15182012 0.09100275 0.32371690 2 33 O 0.14283714 0.59046638 0.32995456 2 34 O 0.81765975 0.09451851 0.32469851 2 35 O 0.81630411 0.57963394 0.31863120 2 36 O 0.81735150 0.39361668 0.30658247 3 37 Zn 0.81759973 0.92960653 0.30959092 3 38 Zn 0.15489027 0.41825685 0.30937198 3 39 Zn 0.15136894 0.92303635 0.31019208 3 40 Zn 0.47675465 0.42068907 0.30932388 3 41 Zn 0.48377253 0.92314807 0.31015329 3 42 Zn 0.64956418 0.17118021 0.31044230 3 43 Zn 0.64717720 0.68230490 0.30698511 3 44 Zn 0.31776813 0.17049429 0.30947702 3 45 Zn 0.31712604 0.67140949 0.30985795 3 46 Zn 0.98613028 0.17190086 0.31088451 3 47 Zn 0.98452601 0.68248681 0.30712614 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 0.16134998 0.59245066 0.37041701 1 133 Al 0.47274013 0.59287525 0.37034701 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: 95 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.3783 D Electric field for dipole correction = -0.000000 0.000000 0.001763 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.4110 -118091.5079 -118091.5080 0.0236 -4.0282 Dipole moment in unit cell = 0.0000 -0.0000 -6.1241 D Electric field for dipole correction = -0.000000 0.000000 0.001693 Ry/Bohr/e siesta: 2 -118091.4449 -118091.3739 -118091.3740 0.0185 -4.0880 Dipole moment in unit cell = 0.0000 -0.0000 -6.2324 D Electric field for dipole correction = -0.000000 0.000000 0.001723 Ry/Bohr/e siesta: 3 -118091.4039 -118091.4371 -118091.4372 0.0112 -4.0629 Dipole moment in unit cell = 0.0000 -0.0000 -6.3359 D Electric field for dipole correction = -0.000000 0.000000 0.001751 Ry/Bohr/e siesta: 4 -118091.3976 -118091.4067 -118091.4068 0.0053 -4.0570 Dipole moment in unit cell = 0.0000 -0.0000 -6.4084 D Electric field for dipole correction = -0.000000 0.000000 0.001771 Ry/Bohr/e siesta: 5 -118091.3964 -118091.3944 -118091.3945 0.0030 -4.0506 Dipole moment in unit cell = 0.0000 -0.0000 -6.3845 D Electric field for dipole correction = -0.000000 0.000000 0.001765 Ry/Bohr/e siesta: 6 -118091.3948 -118091.3905 -118091.3905 0.0014 -4.0442 Dipole moment in unit cell = 0.0000 -0.0000 -6.3812 D Electric field for dipole correction = -0.000000 0.000000 0.001764 Ry/Bohr/e siesta: 7 -118091.3947 -118091.3904 -118091.3905 0.0014 -4.0440 Dipole moment in unit cell = 0.0000 -0.0000 -6.3338 D Electric field for dipole correction = -0.000000 0.000000 0.001751 Ry/Bohr/e siesta: 8 -118091.3950 -118091.3921 -118091.3922 0.0007 -4.0486 Dipole moment in unit cell = 0.0000 -0.0000 -6.3493 D Electric field for dipole correction = -0.000000 0.000000 0.001755 Ry/Bohr/e siesta: 9 -118091.3949 -118091.3928 -118091.3929 0.0004 -4.0470 Dipole moment in unit cell = 0.0000 -0.0000 -6.3590 D Electric field for dipole correction = -0.000000 0.000000 0.001758 Ry/Bohr/e siesta: E_KS(eV) = -118091.3932 siesta: Atomic forces (eV/Ang): 1 0.176587 0.074083 0.007650 2 0.013083 0.019741 0.055483 3 0.101652 0.115998 0.021141 4 0.170306 0.059589 -0.216222 5 -0.053092 -0.051532 0.069276 6 -0.114596 -0.190710 -0.117526 7 0.064817 -0.099306 -0.028750 8 0.169366 -0.109853 -0.031813 9 -0.047162 0.114330 0.027691 10 0.064273 -0.005185 0.017035 11 -0.009963 -0.211027 0.051813 12 -0.105409 -0.064623 -0.073275 13 0.203883 -0.042814 0.152295 14 0.124141 0.154735 -0.024271 15 -0.055344 -0.386176 0.365543 16 -0.283858 -0.148303 0.009516 17 0.032401 -0.076003 -0.084894 18 -0.184908 0.136239 0.080925 19 -0.012025 0.048950 -0.033487 20 -0.217508 0.122856 -0.077382 21 0.087804 0.019256 0.037225 22 0.004832 0.105680 -0.175416 23 -0.031490 -0.028023 -0.027275 24 0.023218 0.029564 -0.137936 25 0.003126 -0.115299 -0.135144 26 -0.043565 0.007474 0.052803 27 0.044698 -0.185729 -0.008868 28 -0.038256 0.095147 0.014247 29 0.071183 -0.007448 -0.163356 30 0.073979 -0.027252 -0.012496 31 0.022400 0.104151 0.048056 32 -0.182013 0.025873 -0.044069 33 -0.044858 -0.111444 -0.014698 34 0.088354 -0.049929 -0.191132 35 0.002646 0.057420 -0.103412 36 0.128123 -0.153147 0.059204 37 -0.097278 0.002827 -0.147541 38 0.067592 0.074838 0.124065 39 -0.076554 0.286445 -0.123634 40 -0.035899 0.023283 0.053960 41 -0.050143 -0.002642 -0.050800 42 0.020382 -0.115709 0.027027 43 0.105028 -0.106735 0.048436 44 0.140101 -0.044845 0.045121 45 0.055118 0.107047 0.012863 46 0.000107 -0.044724 -0.223089 47 -0.158811 -0.228025 0.057193 48 0.046618 -0.082214 0.096409 49 -0.005967 -0.050769 -0.416753 50 0.005415 -0.074879 0.302164 51 -0.054003 0.287218 0.764586 52 -0.031477 -0.114419 0.405657 53 0.036318 0.289378 0.749568 54 0.027162 -0.130495 0.372006 55 0.059486 0.374617 0.872149 56 -0.114011 -0.168013 0.362310 57 -0.061558 0.376808 0.864156 58 0.097281 -0.185779 0.326376 59 0.001941 0.267732 0.506647 60 -0.001872 -0.346455 1.296571 61 0.001120 0.050877 0.081830 62 -0.013830 0.031357 -0.041957 63 -0.043928 0.009558 0.140579 64 -0.039099 0.023621 -0.309451 65 0.052547 0.012787 0.148797 66 0.054199 0.019693 -0.280385 67 -0.003573 -0.384732 -0.244565 68 0.000745 0.325457 -0.040868 69 0.097928 -0.371438 -0.386292 70 0.056429 0.372167 -0.168609 71 -0.094964 -0.354647 -0.384499 72 -0.051642 0.373419 -0.168273 73 -0.000174 0.014034 -0.053583 74 -0.000981 -0.012080 0.200691 75 0.014111 0.016179 -0.068377 76 0.016779 0.000478 0.136902 77 -0.009235 0.014205 -0.075330 78 -0.011959 -0.000741 0.130664 79 0.000478 0.090769 0.101511 80 -0.000171 -0.083429 0.042450 81 -0.001428 0.094010 0.106438 82 -0.013179 -0.082268 0.053353 83 0.001855 0.092162 0.117031 84 0.015179 -0.083458 0.058873 85 0.007425 -0.035933 0.094926 86 0.020449 0.112088 -0.006288 87 -0.002943 -0.029327 0.110995 88 -0.002846 0.104883 0.014271 89 -0.006605 -0.038676 0.098846 90 -0.020505 0.111681 0.000253 91 0.007195 -0.050950 -0.173730 92 0.003914 0.021567 -0.104585 93 0.001844 -0.067596 -0.191976 94 0.000605 0.016068 -0.114573 95 -0.009913 -0.051928 -0.182212 96 -0.005060 0.025515 -0.101276 97 0.000420 0.040247 0.150905 98 0.000959 0.003499 0.186695 99 -0.002328 0.041916 0.154135 100 -0.003866 0.003329 0.193801 101 0.002453 0.040979 0.154426 102 0.004530 0.002670 0.194010 103 0.001891 -0.006493 0.051751 104 0.002134 -0.031138 0.013946 105 0.000848 -0.008405 0.043162 106 0.000496 -0.031150 0.010097 107 -0.002406 -0.007117 0.044204 108 -0.001432 -0.030555 0.013578 109 -0.001326 -0.170993 -0.160480 110 -0.002846 -0.164821 -0.188397 111 0.001086 -0.169992 -0.160577 112 0.002881 -0.164239 -0.188121 113 -0.000835 -0.169078 -0.162732 114 -0.000968 -0.163050 -0.192560 115 0.002175 0.047126 -0.210104 116 0.000065 0.090333 -0.204588 117 -0.002921 0.046904 -0.209191 118 -0.001884 0.088458 -0.205431 119 0.000437 0.045468 -0.209361 120 -0.000056 0.087869 -0.202145 121 0.000320 0.073422 -0.345053 122 0.000666 0.059230 -0.336859 123 -0.000013 0.075177 -0.338984 124 0.000269 0.059668 -0.333077 125 -0.000422 0.072875 -0.352964 126 -0.000731 0.057858 -0.348195 127 -0.000011 -0.028812 -0.204572 128 0.000209 -0.031235 -0.206193 129 0.000032 -0.029371 -0.209471 130 -0.000037 -0.031633 -0.208399 131 -0.000005 -0.027681 -0.196274 132 -0.000241 -0.029622 -0.194587 133 0.217879 0.288917 -0.051876 134 -0.012873 0.185495 -0.151684 ---------------------------------------- Tot 0.447117 0.023193 -0.325660 ---------------------------------------- Max 1.296571 Res 0.171506 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.386176 constrained Stress-tensor-Voigt (kbar): -20.43 -17.31 -6.87 -0.12 0.03 -0.05 (Free)E + p*V (eV/cell) -118042.1891 Target enthalpy (eV/cell) -118091.3933 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 2.100 0.482 0.033 0.180 0.267 0.111 0.121 0.068 0.170 0.162 0.128 0.101 0.129 0.147 134 2.097 0.481 0.033 0.178 0.268 0.113 0.122 0.067 0.167 0.163 0.127 0.101 0.128 0.149 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.767 1.784 -0.009 1.716 1.847 1.678 -0.088 -0.104 -0.083 0.003 0.004 0.003 0.006 0.009 2 6.800 1.841 -0.030 1.680 1.907 1.677 -0.086 -0.145 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.791 1.842 -0.030 1.607 1.924 1.717 -0.063 -0.145 -0.089 0.006 0.006 0.003 0.006 0.007 4 6.748 1.805 -0.018 1.756 1.751 1.693 -0.096 -0.088 -0.081 0.007 0.006 0.005 0.003 0.005 5 6.795 1.842 -0.031 1.612 1.922 1.719 -0.063 -0.146 -0.089 0.006 0.006 0.003 0.006 0.007 6 6.751 1.805 -0.018 1.753 1.754 1.698 -0.096 -0.088 -0.082 0.008 0.006 0.005 0.003 0.005 7 6.773 1.898 -0.057 1.740 1.744 1.731 -0.108 -0.104 -0.106 0.007 0.007 0.006 0.006 0.009 8 6.798 1.861 -0.038 1.680 1.894 1.679 -0.088 -0.145 -0.074 0.007 0.006 0.005 0.006 0.006 9 6.767 1.785 -0.010 1.716 1.848 1.679 -0.088 -0.105 -0.084 0.003 0.004 0.003 0.006 0.009 10 6.798 1.842 -0.030 1.681 1.906 1.674 -0.086 -0.145 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.796 1.840 -0.030 1.639 1.930 1.699 -0.072 -0.149 -0.087 0.006 0.006 0.003 0.006 0.007 12 6.800 1.767 -0.005 1.757 1.798 1.708 -0.094 -0.077 -0.076 0.007 0.006 0.004 0.003 0.004 25 6.797 1.885 -0.054 1.743 1.759 1.745 -0.110 -0.111 -0.097 0.008 0.007 0.008 0.007 0.006 26 6.807 1.859 -0.042 1.720 1.771 1.770 -0.091 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.802 1.886 -0.055 1.745 1.764 1.742 -0.111 -0.112 -0.096 0.009 0.007 0.008 0.007 0.006 28 6.804 1.860 -0.042 1.718 1.767 1.771 -0.090 -0.108 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.810 1.859 -0.042 1.757 1.766 1.737 -0.103 -0.108 -0.092 0.007 0.008 0.006 0.008 0.006 30 6.803 1.856 -0.040 1.713 1.779 1.767 -0.092 -0.110 -0.103 0.006 0.008 0.005 0.008 0.007 31 6.797 1.861 -0.041 1.725 1.783 1.735 -0.094 -0.111 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.752 1.833 -0.029 1.786 1.690 1.731 -0.101 -0.084 -0.104 0.006 0.004 0.007 0.005 0.006 33 6.797 1.861 -0.041 1.728 1.781 1.734 -0.095 -0.111 -0.092 0.006 0.007 0.006 0.007 0.006 34 6.748 1.831 -0.027 1.788 1.689 1.726 -0.101 -0.084 -0.102 0.006 0.004 0.007 0.005 0.006 35 6.780 1.863 -0.040 1.713 1.774 1.726 -0.092 -0.108 -0.089 0.006 0.007 0.006 0.007 0.006 36 6.819 1.890 -0.061 1.799 1.781 1.716 -0.123 -0.111 -0.109 0.007 0.007 0.008 0.006 0.009 49 6.839 1.858 -0.047 1.783 1.747 1.781 -0.110 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.765 1.761 1.764 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.817 1.855 -0.042 1.771 1.737 1.773 -0.105 -0.100 -0.105 0.007 0.007 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.762 1.761 1.759 -0.104 -0.105 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.818 1.855 -0.042 1.771 1.737 1.773 -0.105 -0.100 -0.105 0.007 0.007 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.762 1.762 1.760 -0.104 -0.106 -0.102 0.007 0.008 0.006 0.008 0.006 55 6.804 1.856 -0.040 1.745 1.754 1.762 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.830 1.857 -0.045 1.780 1.746 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.743 1.753 1.761 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.830 1.857 -0.045 1.780 1.745 1.774 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.749 1.765 1.762 -0.100 -0.109 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.801 1.857 -0.040 1.770 1.728 1.758 -0.102 -0.102 -0.100 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.211 0.419 0.230 1.972 1.979 1.972 1.990 1.962 0.010 0.006 0.006 0.002 0.007 0.242 0.213 0.200 14 11.177 0.342 0.242 1.967 1.981 1.974 1.977 1.972 0.007 0.004 0.008 0.007 0.007 0.206 0.235 0.250 15 11.213 0.427 0.227 1.973 1.980 1.972 1.990 1.962 0.010 0.006 0.006 0.002 0.007 0.243 0.210 0.200 16 11.182 0.352 0.239 1.967 1.982 1.974 1.977 1.971 0.007 0.003 0.008 0.007 0.007 0.204 0.234 0.249 17 11.143 0.324 0.246 1.973 1.978 1.973 1.982 1.965 0.009 0.006 0.008 0.004 0.007 0.230 0.226 0.210 18 11.158 0.321 0.259 1.963 1.982 1.972 1.977 1.971 0.008 0.003 0.008 0.007 0.008 0.198 0.233 0.249 19 11.184 0.359 0.224 1.973 1.983 1.973 1.983 1.971 0.007 0.004 0.006 0.004 0.007 0.234 0.228 0.229 20 11.145 0.056 0.432 1.978 1.978 1.980 1.975 1.977 0.005 0.006 0.004 0.006 0.005 0.252 0.243 0.246 21 11.184 0.362 0.222 1.972 1.983 1.973 1.983 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.228 0.229 22 11.144 0.054 0.434 1.978 1.978 1.981 1.976 1.976 0.005 0.006 0.004 0.006 0.005 0.251 0.243 0.247 23 11.171 0.362 0.221 1.972 1.982 1.971 1.984 1.970 0.008 0.005 0.007 0.004 0.008 0.228 0.223 0.226 24 11.110 0.441 0.190 1.980 1.985 1.979 1.977 1.975 0.008 0.003 0.002 0.006 0.010 0.201 0.130 0.223 37 11.211 0.297 0.295 1.982 1.979 1.970 1.976 1.972 0.002 0.003 0.006 0.006 0.006 0.230 0.247 0.241 38 11.201 0.384 0.212 1.976 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.004 0.005 0.237 0.226 0.227 39 11.211 0.383 0.226 1.976 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.218 0.230 0.244 40 11.201 0.388 0.209 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.225 0.227 41 11.210 0.384 0.223 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.218 0.229 0.243 42 11.199 0.382 0.212 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.226 0.227 43 11.230 0.415 0.207 1.974 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.213 0.228 0.251 44 11.199 0.351 0.247 1.980 1.976 1.971 1.980 1.974 0.006 0.006 0.007 0.006 0.004 0.240 0.236 0.213 45 11.203 0.389 0.210 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.240 46 11.226 0.439 0.194 1.981 1.978 1.971 1.976 1.974 0.006 0.007 0.010 0.008 0.006 0.237 0.225 0.213 47 11.230 0.416 0.207 1.974 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.212 0.228 0.252 48 11.202 0.356 0.245 1.980 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.237 0.213 61 11.177 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.148 0.313 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.224 0.229 63 11.172 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.235 0.232 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.177 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.235 0.232 67 11.173 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.175 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.233 69 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.234 0.224 70 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 71 11.177 0.340 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.176 0.341 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.172 0.322 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.234 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.184 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 0.230 0.228 96 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 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 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 472 MB siesta: ============================== Begin CG move = 95 ============================== outcoor: Atomic coordinates (fractional): 0.48696710 0.43953190 0.37712037 2 1 O 0.48577376 0.91697814 0.37770608 2 2 O 0.98362239 0.15941596 0.38043752 2 3 O 0.99384117 0.65362332 0.37856774 2 4 O 0.65503154 0.16056357 0.38073114 2 5 O 0.64016880 0.65542520 0.37806588 2 6 O 0.81590199 0.44058544 0.37776458 2 7 O 0.81695918 0.90069564 0.38093705 2 8 O 0.14480082 0.43899583 0.37724022 2 9 O 0.15127450 0.91760535 0.37801182 2 10 O 0.32042482 0.18271942 0.37794932 2 11 O 0.31741175 0.66242977 0.37865608 2 12 O 0.63763346 0.32061620 0.37423337 3 13 Zn 0.64932191 0.83736859 0.36689278 3 14 Zn 0.99325154 0.32170025 0.37525548 3 15 Zn 0.98739227 0.83926866 0.36729412 3 16 Zn 0.31659863 0.34555557 0.36783933 3 17 Zn 0.31856369 0.84551806 0.36716388 3 18 Zn 0.48207647 0.08682446 0.36970120 3 19 Zn 0.68358921 0.51328732 0.34735904 3 20 Zn 0.15927787 0.08731383 0.36961790 3 21 Zn -0.04779403 0.51347150 0.34773840 3 22 Zn 0.81857073 0.07025453 0.37175648 3 23 Zn 0.81666650 0.60657381 0.39466657 3 24 Zn 0.64747969 0.35014482 0.32682799 2 25 O 0.65348424 0.83847193 0.32325876 2 26 O 0.98529341 0.35134419 0.32687458 2 27 O 0.98244551 0.83821091 0.32363090 2 28 O 0.31633156 0.34081781 0.32440405 2 29 O 0.31718244 0.83330041 0.32333885 2 30 O 0.48417561 0.08963509 0.32344594 2 31 O 0.49249425 0.58969448 0.32951832 2 32 O 0.15183515 0.09097694 0.32371533 2 33 O 0.14282363 0.59048039 0.32997504 2 34 O 0.81768055 0.09448701 0.32469208 2 35 O 0.81630796 0.57961631 0.31863550 2 36 O 0.81735438 0.39364890 0.30658789 3 37 Zn 0.81760596 0.92961406 0.30959436 3 38 Zn 0.15487151 0.41834765 0.30937584 3 39 Zn 0.15138319 0.92302357 0.31018784 3 40 Zn 0.47676800 0.42072044 0.30932457 3 41 Zn 0.48375433 0.92313547 0.31014940 3 42 Zn 0.64956967 0.17114475 0.31044737 3 43 Zn 0.64720430 0.68228787 0.30698643 3 44 Zn 0.31776490 0.17055294 0.30947997 3 45 Zn 0.31713942 0.67131852 0.30987744 3 46 Zn 0.98611273 0.17187535 0.31088928 3 47 Zn 0.98450766 0.68244402 0.30713277 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 0.16137434 0.59245196 0.37043536 1 133 Al 0.47275535 0.59286913 0.37036837 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: 96 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.3530 D Electric field for dipole correction = -0.000000 0.000000 0.001756 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.3950 -118091.3880 -118091.3881 0.0154 -4.0478 Dipole moment in unit cell = 0.0000 -0.0000 -6.3621 D Electric field for dipole correction = -0.000000 0.000000 0.001758 Ry/Bohr/e siesta: 2 -118091.3950 -118091.3949 -118091.3950 0.0008 -4.0469 Dipole moment in unit cell = 0.0000 -0.0000 -6.3598 D Electric field for dipole correction = -0.000000 0.000000 0.001758 Ry/Bohr/e siesta: 3 -118091.3949 -118091.3932 -118091.3932 0.0037 -4.0471 Dipole moment in unit cell = 0.0000 -0.0000 -6.3583 D Electric field for dipole correction = -0.000000 0.000000 0.001757 Ry/Bohr/e siesta: 4 -118091.3949 -118091.3947 -118091.3948 0.0004 -4.0467 Dipole moment in unit cell = 0.0000 -0.0000 -6.3574 D Electric field for dipole correction = -0.000000 0.000000 0.001757 Ry/Bohr/e siesta: E_KS(eV) = -118091.3948 siesta: Atomic forces (eV/Ang): 1 0.177827 0.072074 0.010124 2 0.019550 0.014648 0.051905 3 0.103097 0.108096 0.021051 4 0.170460 0.058371 -0.215464 5 -0.051925 -0.048787 0.069129 6 -0.110870 -0.191103 -0.116764 7 0.063245 -0.099053 -0.021967 8 0.159016 -0.103371 -0.033479 9 -0.048992 0.117576 0.028127 10 0.048635 -0.007135 0.014085 11 -0.008431 -0.198722 0.050542 12 -0.087177 -0.069424 -0.071107 13 0.203835 -0.045529 0.158296 14 0.121874 0.164675 -0.023530 15 -0.045393 -0.375544 0.359965 16 -0.270037 -0.143775 0.009717 17 0.030382 -0.077283 -0.087435 18 -0.177107 0.135168 0.078093 19 -0.007741 0.041405 -0.037232 20 -0.213835 0.097990 -0.086733 21 0.080912 0.013513 0.034615 22 0.006997 0.081524 -0.173719 23 -0.031706 -0.036139 -0.025644 24 0.023345 0.027952 -0.136272 25 0.000397 -0.109829 -0.131570 26 -0.043442 0.009416 0.056209 27 0.037480 -0.178930 -0.007298 28 -0.037347 0.091195 0.015070 29 0.073961 -0.008113 -0.158083 30 0.073738 -0.026332 -0.012040 31 0.021688 0.100656 0.047779 32 -0.176966 0.027597 -0.047020 33 -0.044486 -0.109812 -0.014654 34 0.088446 -0.050600 -0.195735 35 -0.001290 0.057990 -0.099088 36 0.124852 -0.151566 0.058963 37 -0.093570 -0.002019 -0.143145 38 0.066827 0.070041 0.120175 39 -0.080045 0.289166 -0.126847 40 -0.036202 0.022521 0.052347 41 -0.047434 -0.008845 -0.050315 42 0.020664 -0.113002 0.025901 43 0.104129 -0.101051 0.049099 44 0.137157 -0.042344 0.041089 45 0.053951 0.098932 0.011179 46 0.000313 -0.029298 -0.228546 47 -0.152673 -0.221952 0.056314 48 0.049656 -0.075450 0.090247 49 -0.005759 -0.050590 -0.413993 50 0.005336 -0.074611 0.302415 51 -0.054256 0.288015 0.765621 52 -0.031418 -0.114149 0.404538 53 0.036626 0.289849 0.750885 54 0.027151 -0.129887 0.371460 55 0.059583 0.374001 0.872166 56 -0.114090 -0.168677 0.364532 57 -0.061627 0.376141 0.863723 58 0.097305 -0.186001 0.329978 59 0.001947 0.267512 0.506862 60 -0.001843 -0.347397 1.299361 61 0.001234 0.051297 0.082182 62 -0.013504 0.030858 -0.042809 63 -0.043885 0.010245 0.140902 64 -0.040050 0.023927 -0.309606 65 0.052378 0.013355 0.149332 66 0.054880 0.019753 -0.280482 67 -0.003985 -0.385086 -0.244189 68 0.000604 0.324645 -0.040333 69 0.097924 -0.371948 -0.385431 70 0.056305 0.372233 -0.168162 71 -0.094543 -0.355124 -0.383986 72 -0.051354 0.373958 -0.168184 73 -0.000103 0.013921 -0.053267 74 -0.000972 -0.011889 0.200881 75 0.014088 0.015990 -0.068113 76 0.016909 0.000547 0.136991 77 -0.009284 0.014077 -0.075035 78 -0.012094 -0.000636 0.130653 79 0.000475 0.090626 0.101719 80 -0.000198 -0.083161 0.042623 81 -0.001423 0.093834 0.106574 82 -0.013170 -0.082075 0.053682 83 0.001883 0.091927 0.117194 84 0.015173 -0.083370 0.059257 85 0.007415 -0.035960 0.094856 86 0.020546 0.112088 -0.006337 87 -0.002941 -0.029391 0.110929 88 -0.002896 0.104863 0.014394 89 -0.006587 -0.038751 0.098790 90 -0.020555 0.111648 0.000140 91 0.007160 -0.050859 -0.173792 92 0.003915 0.021595 -0.104737 93 0.001880 -0.067611 -0.192064 94 0.000633 0.016113 -0.114740 95 -0.009922 -0.051898 -0.182306 96 -0.005095 0.025528 -0.101436 97 0.000399 0.040280 0.151033 98 0.000953 0.003547 0.186827 99 -0.002306 0.041953 0.154271 100 -0.003873 0.003387 0.193920 101 0.002447 0.041026 0.154548 102 0.004539 0.002745 0.194171 103 0.001898 -0.006551 0.051851 104 0.002130 -0.031214 0.014075 105 0.000854 -0.008481 0.043253 106 0.000484 -0.031206 0.010258 107 -0.002401 -0.007190 0.044289 108 -0.001424 -0.030611 0.013713 109 -0.001329 -0.170924 -0.160650 110 -0.002859 -0.164772 -0.188550 111 0.001078 -0.169929 -0.160755 112 0.002882 -0.164204 -0.188266 113 -0.000822 -0.169015 -0.162892 114 -0.000964 -0.163005 -0.192724 115 0.002181 0.047048 -0.210235 116 0.000069 0.090318 -0.204735 117 -0.002919 0.046821 -0.209328 118 -0.001880 0.088444 -0.205588 119 0.000424 0.045393 -0.209499 120 -0.000061 0.087850 -0.202294 121 0.000330 0.073590 -0.344283 122 0.000667 0.059353 -0.336068 123 -0.000008 0.075345 -0.338216 124 0.000277 0.059789 -0.332305 125 -0.000427 0.073051 -0.352195 126 -0.000721 0.057981 -0.347400 127 -0.000011 -0.028931 -0.205512 128 0.000209 -0.031368 -0.207135 129 0.000031 -0.029492 -0.210412 130 -0.000037 -0.031766 -0.209338 131 -0.000005 -0.027800 -0.197213 132 -0.000241 -0.029756 -0.195527 133 0.210100 0.280693 -0.051232 134 -0.031130 0.191774 -0.149673 ---------------------------------------- Tot 0.454101 -0.000858 -0.329851 ---------------------------------------- Max 1.299361 Res 0.171021 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.375544 constrained Stress-tensor-Voigt (kbar): -20.44 -17.31 -6.86 -0.12 0.04 -0.05 (Free)E + p*V (eV/cell) -118042.1955 Target enthalpy (eV/cell) -118091.3948 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 2.100 0.482 0.033 0.180 0.267 0.111 0.121 0.068 0.170 0.162 0.128 0.101 0.129 0.147 134 2.097 0.481 0.033 0.178 0.268 0.113 0.122 0.067 0.167 0.163 0.127 0.101 0.128 0.149 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.767 1.784 -0.009 1.716 1.847 1.678 -0.088 -0.104 -0.083 0.003 0.004 0.003 0.006 0.009 2 6.800 1.841 -0.030 1.680 1.907 1.677 -0.086 -0.145 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.791 1.842 -0.030 1.607 1.924 1.717 -0.063 -0.145 -0.089 0.006 0.006 0.003 0.006 0.007 4 6.748 1.805 -0.018 1.756 1.751 1.693 -0.096 -0.088 -0.081 0.007 0.006 0.005 0.003 0.005 5 6.795 1.842 -0.031 1.612 1.922 1.719 -0.063 -0.146 -0.089 0.006 0.006 0.003 0.006 0.007 6 6.751 1.805 -0.018 1.753 1.754 1.698 -0.096 -0.088 -0.082 0.008 0.006 0.005 0.003 0.005 7 6.773 1.898 -0.057 1.740 1.744 1.731 -0.109 -0.104 -0.106 0.007 0.007 0.006 0.006 0.009 8 6.798 1.861 -0.038 1.680 1.894 1.679 -0.088 -0.145 -0.074 0.007 0.006 0.005 0.006 0.005 9 6.767 1.785 -0.010 1.716 1.848 1.678 -0.088 -0.105 -0.084 0.003 0.004 0.003 0.006 0.009 10 6.798 1.842 -0.030 1.681 1.906 1.674 -0.086 -0.145 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.796 1.840 -0.030 1.639 1.930 1.698 -0.072 -0.149 -0.087 0.006 0.006 0.003 0.006 0.007 12 6.800 1.767 -0.005 1.757 1.798 1.708 -0.094 -0.077 -0.076 0.007 0.006 0.004 0.003 0.004 25 6.796 1.885 -0.054 1.743 1.759 1.745 -0.110 -0.111 -0.097 0.008 0.007 0.008 0.007 0.006 26 6.807 1.859 -0.042 1.719 1.771 1.770 -0.091 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.801 1.886 -0.055 1.745 1.764 1.742 -0.111 -0.112 -0.096 0.009 0.007 0.008 0.007 0.006 28 6.804 1.860 -0.042 1.718 1.767 1.771 -0.090 -0.108 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.809 1.859 -0.042 1.757 1.766 1.737 -0.103 -0.108 -0.092 0.007 0.008 0.006 0.008 0.006 30 6.803 1.856 -0.040 1.712 1.779 1.767 -0.092 -0.110 -0.104 0.006 0.008 0.005 0.008 0.007 31 6.797 1.861 -0.041 1.725 1.783 1.734 -0.094 -0.111 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.752 1.833 -0.029 1.787 1.690 1.731 -0.102 -0.084 -0.104 0.006 0.004 0.007 0.005 0.006 33 6.797 1.861 -0.041 1.727 1.781 1.734 -0.095 -0.111 -0.092 0.006 0.007 0.006 0.007 0.006 34 6.748 1.831 -0.027 1.788 1.689 1.726 -0.101 -0.084 -0.102 0.006 0.004 0.007 0.005 0.006 35 6.780 1.863 -0.040 1.713 1.774 1.726 -0.092 -0.108 -0.089 0.006 0.007 0.006 0.007 0.006 36 6.818 1.890 -0.061 1.799 1.780 1.716 -0.123 -0.111 -0.109 0.007 0.007 0.008 0.006 0.009 49 6.839 1.858 -0.047 1.783 1.747 1.781 -0.110 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.765 1.761 1.764 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.817 1.855 -0.042 1.771 1.737 1.773 -0.105 -0.100 -0.105 0.007 0.007 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.762 1.761 1.759 -0.104 -0.105 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.818 1.855 -0.042 1.771 1.737 1.773 -0.105 -0.100 -0.105 0.007 0.007 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.762 1.762 1.760 -0.104 -0.106 -0.102 0.007 0.008 0.006 0.008 0.006 55 6.804 1.856 -0.040 1.745 1.755 1.762 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.830 1.857 -0.045 1.780 1.746 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.743 1.754 1.761 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.829 1.857 -0.045 1.780 1.745 1.774 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.749 1.765 1.762 -0.100 -0.109 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.801 1.857 -0.040 1.770 1.728 1.758 -0.102 -0.102 -0.100 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.774 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.211 0.419 0.230 1.972 1.979 1.972 1.990 1.962 0.010 0.006 0.006 0.002 0.007 0.242 0.213 0.200 14 11.177 0.342 0.242 1.967 1.981 1.974 1.977 1.972 0.007 0.004 0.008 0.007 0.007 0.206 0.235 0.250 15 11.213 0.427 0.227 1.973 1.980 1.972 1.990 1.962 0.010 0.006 0.006 0.002 0.007 0.243 0.210 0.200 16 11.182 0.352 0.239 1.967 1.982 1.974 1.977 1.971 0.007 0.003 0.008 0.007 0.007 0.204 0.234 0.249 17 11.143 0.324 0.245 1.973 1.978 1.973 1.982 1.965 0.009 0.006 0.008 0.004 0.007 0.230 0.226 0.210 18 11.158 0.321 0.259 1.963 1.982 1.972 1.977 1.971 0.008 0.003 0.008 0.007 0.008 0.198 0.233 0.249 19 11.184 0.359 0.225 1.973 1.983 1.973 1.983 1.971 0.007 0.004 0.006 0.004 0.007 0.234 0.228 0.229 20 11.145 0.057 0.432 1.978 1.978 1.980 1.975 1.977 0.005 0.006 0.004 0.006 0.005 0.252 0.243 0.246 21 11.184 0.362 0.222 1.972 1.983 1.973 1.983 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.228 0.229 22 11.144 0.054 0.434 1.978 1.978 1.981 1.976 1.976 0.005 0.006 0.004 0.006 0.005 0.251 0.243 0.247 23 11.171 0.363 0.221 1.972 1.982 1.971 1.984 1.970 0.008 0.005 0.007 0.004 0.008 0.228 0.223 0.226 24 11.110 0.441 0.190 1.980 1.985 1.979 1.977 1.975 0.008 0.003 0.002 0.006 0.010 0.201 0.130 0.223 37 11.211 0.297 0.295 1.982 1.979 1.970 1.976 1.972 0.002 0.003 0.006 0.006 0.006 0.230 0.247 0.241 38 11.201 0.384 0.212 1.976 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.004 0.005 0.237 0.226 0.227 39 11.211 0.383 0.226 1.976 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.218 0.230 0.244 40 11.201 0.388 0.208 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.225 0.227 41 11.210 0.384 0.223 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.218 0.229 0.243 42 11.199 0.382 0.212 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.226 0.227 43 11.230 0.415 0.207 1.974 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.213 0.228 0.251 44 11.199 0.351 0.247 1.980 1.976 1.971 1.980 1.974 0.006 0.006 0.007 0.006 0.004 0.240 0.236 0.213 45 11.203 0.389 0.210 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.240 46 11.226 0.439 0.194 1.981 1.978 1.971 1.976 1.974 0.006 0.007 0.010 0.008 0.006 0.237 0.225 0.213 47 11.230 0.416 0.207 1.974 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.212 0.228 0.251 48 11.202 0.356 0.245 1.980 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.237 0.213 61 11.177 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.148 0.313 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.224 0.229 63 11.172 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.235 0.232 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.177 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.235 0.232 67 11.173 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.175 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.233 69 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.234 0.224 70 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 71 11.177 0.340 0.233 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.176 0.341 0.233 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.172 0.322 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.234 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.184 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 0.230 0.228 96 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 35. Mean atomic displacement = 0.0236 * Maximum dynamic memory allocated = 473 MB siesta: ============================== Begin CG move = 96 ============================== outcoor: Atomic coordinates (fractional): 0.48865001 0.44012458 0.37688138 2 1 O 0.48622292 0.91645538 0.37770316 2 2 O 0.98492934 0.15980650 0.38050356 2 3 O 0.99486878 0.65348253 0.37788712 2 4 O 0.65466546 0.16018863 0.38088129 2 5 O 0.64003639 0.65310879 0.37745348 2 6 O 0.81626169 0.43925332 0.37809771 2 7 O 0.81780657 0.90068561 0.38088827 2 8 O 0.14394197 0.44020248 0.37690498 2 9 O 0.15092551 0.91714343 0.37793849 2 10 O 0.32070318 0.18205647 0.37791827 2 11 O 0.31738058 0.66103013 0.37859016 2 12 O 0.63905533 0.32027407 0.37499553 3 13 Zn 0.65063841 0.83895049 0.36691295 3 14 Zn 0.99423624 0.31906686 0.37610898 3 15 Zn 0.98535046 0.83830085 0.36733018 3 16 Zn 0.31676815 0.34536823 0.36759018 3 17 Zn 0.31732238 0.84608044 0.36736165 3 18 Zn 0.48239521 0.08659240 0.36953109 3 19 Zn 0.68237603 0.51200490 0.34689161 3 20 Zn 0.15990251 0.08702224 0.36962813 3 21 Zn -0.04779006 0.51192699 0.34725681 3 22 Zn 0.81839320 0.06987715 0.37170621 3 23 Zn 0.81680232 0.60634531 0.39440063 3 24 Zn 0.64719274 0.34999043 0.32659709 2 25 O 0.65331131 0.83885126 0.32345201 2 26 O 0.98476538 0.35070988 0.32683579 2 27 O 0.98213469 0.83881968 0.32369778 2 28 O 0.31734549 0.33995330 0.32423111 2 29 O 0.31774036 0.83391813 0.32342022 2 30 O 0.48464332 0.09017494 0.32351852 2 31 O 0.49141110 0.59032980 0.32900107 2 32 O 0.15121543 0.09058679 0.32371563 2 33 O 0.14379171 0.58988270 0.32930944 2 34 O 0.81733406 0.09542121 0.32462603 2 35 O 0.81730471 0.57878748 0.31866708 2 36 O 0.81651437 0.39311434 0.30625537 3 37 Zn 0.81807209 0.93000692 0.30974460 3 38 Zn 0.15449542 0.41900675 0.30909637 3 39 Zn 0.15084635 0.92339522 0.31034600 3 40 Zn 0.47615030 0.42014953 0.30922725 3 41 Zn 0.48422318 0.92250875 0.31025643 3 42 Zn 0.65036414 0.17097463 0.31044957 3 43 Zn 0.64793027 0.68225160 0.30703543 3 44 Zn 0.31827451 0.17033343 0.30945151 3 45 Zn 0.31692628 0.67257088 0.30917161 3 46 Zn 0.98510097 0.17065673 0.31090870 3 47 Zn 0.98522480 0.68258021 0.30718037 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 0.16276302 0.59449258 0.37005162 1 133 Al 0.47224590 0.59437633 0.36976752 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: 97 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -5.9994 D Electric field for dipole correction = -0.000000 0.000000 0.001658 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.4588 -118091.4608 -118091.4608 0.0406 -4.0679 Dipole moment in unit cell = 0.0000 -0.0000 -7.4803 D Electric field for dipole correction = -0.000000 0.000000 0.002068 Ry/Bohr/e siesta: 2 -118091.4961 -118091.4055 -118091.4056 0.0259 -3.9609 Dipole moment in unit cell = 0.0000 -0.0000 -6.8466 D Electric field for dipole correction = -0.000000 0.000000 0.001892 Ry/Bohr/e siesta: 3 -118091.4490 -118091.4379 -118091.4394 0.0168 -4.0071 Dipole moment in unit cell = 0.0000 -0.0000 -6.7392 D Electric field for dipole correction = -0.000000 0.000000 0.001863 Ry/Bohr/e siesta: 4 -118091.4472 -118091.4335 -118091.4337 0.0096 -4.0233 Dipole moment in unit cell = 0.0000 -0.0000 -6.2499 D Electric field for dipole correction = -0.000000 0.000000 0.001727 Ry/Bohr/e siesta: 5 -118091.4444 -118091.4335 -118091.4336 0.0037 -4.0756 Dipole moment in unit cell = 0.0000 -0.0000 -6.3007 D Electric field for dipole correction = -0.000000 0.000000 0.001742 Ry/Bohr/e siesta: 6 -118091.4418 -118091.4342 -118091.4342 0.0026 -4.0603 Dipole moment in unit cell = 0.0000 -0.0000 -6.3366 D Electric field for dipole correction = -0.000000 0.000000 0.001751 Ry/Bohr/e siesta: 7 -118091.4411 -118091.4344 -118091.4344 0.0021 -4.0512 Dipole moment in unit cell = 0.0000 -0.0000 -6.3015 D Electric field for dipole correction = -0.000000 0.000000 0.001742 Ry/Bohr/e siesta: 8 -118091.4412 -118091.4374 -118091.4374 0.0010 -4.0539 Dipole moment in unit cell = 0.0000 -0.0000 -6.2987 D Electric field for dipole correction = -0.000000 0.000000 0.001741 Ry/Bohr/e siesta: 9 -118091.4413 -118091.4375 -118091.4375 0.0010 -4.0542 Dipole moment in unit cell = 0.0000 -0.0000 -6.3108 D Electric field for dipole correction = -0.000000 0.000000 0.001744 Ry/Bohr/e siesta: 10 -118091.4411 -118091.4391 -118091.4392 0.0004 -4.0545 Dipole moment in unit cell = 0.0000 -0.0000 -6.3106 D Electric field for dipole correction = -0.000000 0.000000 0.001744 Ry/Bohr/e siesta: E_KS(eV) = -118091.4393 siesta: Atomic forces (eV/Ang): 1 0.025539 0.108031 -0.129455 2 -0.105915 0.001947 0.051763 3 -0.161020 -0.750329 0.090201 4 -0.102044 0.140528 -0.082359 5 0.056189 -0.193113 0.076397 6 0.100889 0.174461 -0.076935 7 0.084995 0.004182 -0.134692 8 0.000024 0.038453 0.146292 9 0.001798 0.019844 -0.081168 10 -0.260110 -0.001140 0.040065 11 0.004791 -0.053896 0.051270 12 0.106678 0.375480 0.039106 13 0.169936 0.262217 0.190929 14 -0.154319 -0.271561 -0.060537 15 -0.038752 0.949037 0.035933 16 0.268262 -0.072918 -0.068470 17 0.043027 -0.002961 0.048879 18 0.225902 0.031373 -0.008334 19 -0.041051 0.039969 0.003206 20 -0.042969 0.078615 0.276549 21 0.051472 -0.002146 -0.003923 22 0.149233 0.033282 0.144688 23 0.085226 0.209526 0.044220 24 0.084595 -0.063218 -0.204115 25 0.000655 -0.131774 -0.131946 26 0.080451 -0.060425 -0.018931 27 0.070983 -0.196352 -0.145520 28 -0.040109 -0.015496 -0.005323 29 -0.245818 0.066524 -0.144605 30 -0.039866 -0.083482 -0.023039 31 0.029886 -0.036201 0.018633 32 -0.163052 0.014361 -0.053129 33 0.057724 -0.019975 -0.008356 34 0.105223 0.043520 -0.100182 35 -0.000455 -0.143894 0.048765 36 0.004184 -0.005902 -0.052571 37 0.102079 -0.023352 0.028060 38 -0.051949 -0.005036 -0.000661 39 -0.036913 0.122832 0.166510 40 0.101986 -0.057371 0.057371 41 0.045128 0.120828 -0.028400 42 -0.056910 0.076265 0.038175 43 -0.116922 0.021396 0.002966 44 0.183168 -0.003835 0.058188 45 -0.086220 0.071846 0.028648 46 0.025971 -0.151176 0.096404 47 0.097255 0.131522 0.012288 48 -0.017019 -0.053857 0.076789 49 -0.001023 -0.012661 -0.636399 50 0.002919 -0.067660 0.364251 51 -0.050035 0.294707 0.657390 52 -0.031659 -0.127864 0.436554 53 0.034026 0.298689 0.680380 54 0.030509 -0.139977 0.398375 55 0.068713 0.371608 0.863646 56 -0.108847 -0.161856 0.389639 57 -0.072334 0.366927 0.853260 58 0.100748 -0.178413 0.338451 59 0.002345 0.261144 0.494288 60 -0.004416 -0.332583 1.168448 61 0.001110 0.049823 0.071815 62 -0.009070 0.040718 -0.043622 63 -0.044408 0.009159 0.146150 64 -0.012580 0.001789 -0.313375 65 0.053104 0.011670 0.156414 66 0.025638 0.013506 -0.299811 67 0.005500 -0.393643 -0.243777 68 -0.004032 0.365012 -0.057206 69 0.102360 -0.387250 -0.386572 70 0.057937 0.374795 -0.166526 71 -0.113479 -0.361334 -0.392360 72 -0.048941 0.379358 -0.168228 73 -0.000642 0.013651 -0.057383 74 -0.000863 -0.013336 0.201896 75 0.014135 0.015413 -0.070444 76 0.013206 0.004018 0.143401 77 -0.008793 0.014457 -0.079043 78 -0.007866 0.000291 0.138297 79 -0.001252 0.092934 0.100153 80 0.000468 -0.088210 0.045282 81 -0.000917 0.096486 0.108777 82 -0.013345 -0.083687 0.050147 83 0.002709 0.093685 0.115885 84 0.014650 -0.085203 0.058112 85 0.007226 -0.038655 0.096478 86 0.018500 0.115312 -0.006111 87 -0.003326 -0.030646 0.112276 88 -0.002630 0.106887 0.007258 89 -0.006049 -0.040008 0.100147 90 -0.018773 0.113838 -0.000494 91 0.007982 -0.053948 -0.175339 92 0.002020 0.023525 -0.103322 93 0.000886 -0.068578 -0.192954 94 0.001347 0.017441 -0.113629 95 -0.009688 -0.055139 -0.181875 96 -0.003907 0.027363 -0.100921 97 0.000512 0.040586 0.150128 98 0.000896 0.003109 0.188070 99 -0.002238 0.042547 0.153505 100 -0.003445 0.002642 0.194438 101 0.002293 0.041348 0.153572 102 0.004183 0.002201 0.194748 103 0.002037 -0.006131 0.051896 104 0.002029 -0.031648 0.013151 105 0.000750 -0.007707 0.043660 106 0.000270 -0.031818 0.010047 107 -0.002441 -0.006473 0.044890 108 -0.001101 -0.031173 0.013259 109 -0.001252 -0.170733 -0.160163 110 -0.002571 -0.164874 -0.189166 111 0.001068 -0.169861 -0.160184 112 0.002573 -0.164218 -0.188949 113 -0.000891 -0.169089 -0.162315 114 -0.000937 -0.163143 -0.192961 115 0.001985 0.046390 -0.210304 116 -0.000110 0.091030 -0.204452 117 -0.002781 0.046144 -0.209210 118 -0.001638 0.089132 -0.205428 119 0.000481 0.044632 -0.209433 120 -0.000125 0.088672 -0.202449 121 0.000296 0.073838 -0.344462 122 0.000602 0.059111 -0.335979 123 -0.000003 0.075556 -0.338424 124 0.000268 0.059539 -0.332276 125 -0.000419 0.073304 -0.352336 126 -0.000624 0.057718 -0.347336 127 -0.000010 -0.028875 -0.205468 128 0.000197 -0.031393 -0.207043 129 0.000031 -0.029456 -0.210365 130 -0.000034 -0.031804 -0.209252 131 -0.000006 -0.027746 -0.197161 132 -0.000231 -0.029783 -0.195443 133 -0.323919 -0.356341 -0.239019 134 0.162168 -0.296070 -0.156290 ---------------------------------------- Tot 0.428866 0.579340 0.062919 ---------------------------------------- Max 1.168448 Res 0.181278 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.949037 constrained Stress-tensor-Voigt (kbar): -20.67 -17.36 -6.99 0.02 -0.04 0.13 (Free)E + p*V (eV/cell) -118041.7985 Target enthalpy (eV/cell) -118091.4393 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 2.089 0.475 0.034 0.179 0.267 0.111 0.122 0.068 0.165 0.161 0.125 0.102 0.131 0.149 134 2.090 0.477 0.034 0.180 0.266 0.110 0.122 0.068 0.166 0.162 0.125 0.102 0.130 0.149 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.759 1.783 -0.007 1.708 1.845 1.678 -0.085 -0.105 -0.083 0.003 0.004 0.003 0.006 0.009 2 6.799 1.841 -0.030 1.682 1.909 1.672 -0.086 -0.146 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.797 1.840 -0.030 1.607 1.924 1.722 -0.060 -0.145 -0.091 0.006 0.006 0.003 0.006 0.007 4 6.752 1.803 -0.018 1.758 1.754 1.698 -0.097 -0.088 -0.083 0.007 0.006 0.005 0.003 0.005 5 6.797 1.842 -0.031 1.613 1.922 1.720 -0.063 -0.146 -0.090 0.006 0.006 0.003 0.006 0.007 6 6.753 1.804 -0.018 1.759 1.752 1.700 -0.097 -0.088 -0.083 0.007 0.006 0.005 0.003 0.005 7 6.768 1.897 -0.055 1.732 1.743 1.733 -0.106 -0.104 -0.105 0.007 0.006 0.006 0.006 0.008 8 6.804 1.860 -0.039 1.683 1.896 1.680 -0.089 -0.145 -0.073 0.007 0.006 0.005 0.006 0.006 9 6.759 1.783 -0.008 1.708 1.846 1.679 -0.086 -0.105 -0.084 0.003 0.004 0.003 0.006 0.009 10 6.798 1.841 -0.030 1.682 1.909 1.672 -0.086 -0.146 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.796 1.840 -0.031 1.639 1.931 1.698 -0.073 -0.149 -0.087 0.006 0.006 0.003 0.006 0.007 12 6.817 1.771 -0.008 1.765 1.797 1.724 -0.096 -0.077 -0.082 0.007 0.006 0.004 0.003 0.004 25 6.796 1.886 -0.054 1.739 1.763 1.743 -0.109 -0.111 -0.097 0.009 0.007 0.008 0.007 0.006 26 6.807 1.859 -0.043 1.721 1.770 1.770 -0.092 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.797 1.887 -0.054 1.740 1.765 1.740 -0.109 -0.111 -0.096 0.009 0.007 0.008 0.007 0.006 28 6.805 1.859 -0.042 1.719 1.769 1.770 -0.091 -0.109 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.811 1.859 -0.042 1.756 1.767 1.740 -0.103 -0.108 -0.093 0.007 0.008 0.006 0.008 0.006 30 6.801 1.856 -0.039 1.715 1.776 1.764 -0.092 -0.109 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.797 1.861 -0.041 1.729 1.781 1.734 -0.095 -0.111 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.753 1.832 -0.028 1.785 1.692 1.732 -0.102 -0.084 -0.104 0.006 0.004 0.007 0.005 0.006 33 6.797 1.861 -0.041 1.728 1.781 1.734 -0.095 -0.111 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.748 1.831 -0.027 1.784 1.689 1.730 -0.101 -0.083 -0.103 0.006 0.004 0.007 0.005 0.006 35 6.786 1.863 -0.041 1.718 1.777 1.727 -0.093 -0.109 -0.089 0.006 0.007 0.006 0.007 0.006 36 6.820 1.891 -0.062 1.799 1.784 1.715 -0.123 -0.111 -0.109 0.007 0.007 0.008 0.006 0.009 49 6.842 1.858 -0.048 1.784 1.748 1.783 -0.110 -0.098 -0.111 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.764 1.760 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.043 1.772 1.738 1.774 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.761 1.762 1.758 -0.104 -0.106 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.819 1.855 -0.043 1.771 1.739 1.773 -0.105 -0.100 -0.106 0.007 0.007 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.762 1.762 1.759 -0.104 -0.106 -0.102 0.007 0.008 0.006 0.008 0.006 55 6.804 1.856 -0.040 1.745 1.755 1.762 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.830 1.857 -0.045 1.780 1.746 1.773 -0.108 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.829 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.749 1.765 1.762 -0.100 -0.109 -0.102 0.006 0.008 0.006 0.008 0.007 60 6.807 1.857 -0.041 1.774 1.730 1.761 -0.104 -0.102 -0.101 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.210 0.423 0.228 1.973 1.979 1.972 1.990 1.962 0.010 0.006 0.006 0.002 0.007 0.241 0.211 0.201 14 11.177 0.340 0.244 1.968 1.981 1.974 1.976 1.972 0.007 0.003 0.008 0.007 0.007 0.205 0.235 0.249 15 11.208 0.427 0.228 1.973 1.980 1.970 1.991 1.960 0.010 0.006 0.006 0.002 0.007 0.240 0.209 0.200 16 11.178 0.345 0.241 1.968 1.982 1.974 1.977 1.972 0.007 0.003 0.008 0.007 0.007 0.205 0.234 0.248 17 11.150 0.336 0.239 1.973 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.231 0.225 0.211 18 11.159 0.323 0.260 1.962 1.982 1.972 1.977 1.970 0.008 0.003 0.008 0.007 0.008 0.196 0.233 0.250 19 11.184 0.358 0.225 1.973 1.982 1.973 1.982 1.971 0.007 0.004 0.006 0.004 0.007 0.234 0.229 0.229 20 11.144 0.057 0.430 1.978 1.978 1.980 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.252 0.243 0.246 21 11.182 0.359 0.224 1.972 1.983 1.973 1.983 1.971 0.007 0.004 0.007 0.004 0.007 0.232 0.228 0.229 22 11.140 0.062 0.424 1.978 1.978 1.981 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.251 0.242 0.245 23 11.171 0.365 0.220 1.973 1.982 1.972 1.984 1.970 0.008 0.005 0.007 0.004 0.008 0.228 0.222 0.226 24 11.113 0.445 0.187 1.980 1.985 1.979 1.977 1.975 0.009 0.003 0.002 0.006 0.010 0.202 0.129 0.223 37 11.213 0.295 0.298 1.982 1.979 1.969 1.976 1.973 0.002 0.003 0.006 0.006 0.005 0.230 0.246 0.242 38 11.202 0.385 0.212 1.976 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.004 0.006 0.236 0.227 0.228 39 11.212 0.385 0.223 1.976 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.218 0.229 0.244 40 11.202 0.388 0.209 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.225 0.227 41 11.207 0.376 0.228 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.229 0.244 42 11.200 0.383 0.211 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.225 0.228 43 11.225 0.406 0.211 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.214 0.228 0.251 44 11.201 0.355 0.245 1.980 1.976 1.971 1.980 1.975 0.006 0.006 0.007 0.006 0.005 0.240 0.236 0.214 45 11.200 0.388 0.209 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.222 0.239 46 11.223 0.432 0.198 1.981 1.978 1.970 1.976 1.974 0.006 0.007 0.010 0.007 0.006 0.238 0.226 0.214 47 11.226 0.408 0.210 1.974 1.981 1.977 1.978 1.977 0.005 0.004 0.008 0.006 0.006 0.213 0.228 0.250 48 11.203 0.357 0.244 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.236 0.214 61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.233 0.230 0.232 62 11.147 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.224 0.229 63 11.172 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.175 0.330 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.235 0.231 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.175 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.175 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.233 69 11.178 0.340 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.233 71 11.177 0.339 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.177 0.341 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.227 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.172 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.234 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.184 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 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 474 MB siesta: ============================== Begin CG move = 97 ============================== outcoor: Atomic coordinates (fractional): 0.48813646 0.43994372 0.37695431 2 1 O 0.48608586 0.91661490 0.37770405 2 2 O 0.98453051 0.15968732 0.38048341 2 3 O 0.99455520 0.65352549 0.37809481 2 4 O 0.65477717 0.16030304 0.38083547 2 5 O 0.64007679 0.65381566 0.37764036 2 6 O 0.81615193 0.43965982 0.37799605 2 7 O 0.81754799 0.90068867 0.38090316 2 8 O 0.14420405 0.43983426 0.37700728 2 9 O 0.15103200 0.91728439 0.37796087 2 10 O 0.32061824 0.18225877 0.37792775 2 11 O 0.31739009 0.66145724 0.37861028 2 12 O 0.63862144 0.32037848 0.37476296 3 13 Zn 0.65023667 0.83846776 0.36690680 3 14 Zn 0.99393575 0.31987045 0.37584852 3 15 Zn 0.98597353 0.83859619 0.36731918 3 16 Zn 0.31671642 0.34542540 0.36766621 3 17 Zn 0.31770117 0.84590882 0.36730130 3 18 Zn 0.48229795 0.08666321 0.36958300 3 19 Zn 0.68274624 0.51239624 0.34703425 3 20 Zn 0.15971190 0.08711122 0.36962501 3 21 Zn -0.04779128 0.51239831 0.34740377 3 22 Zn 0.81844738 0.06999231 0.37172155 3 23 Zn 0.81676087 0.60641504 0.39448178 3 24 Zn 0.64728030 0.35003754 0.32666755 2 25 O 0.65336408 0.83873550 0.32339304 2 26 O 0.98492651 0.35090344 0.32684762 2 27 O 0.98222954 0.83863391 0.32367737 2 28 O 0.31703608 0.34021711 0.32428388 2 29 O 0.31757011 0.83372963 0.32339539 2 30 O 0.48450059 0.09001020 0.32349637 2 31 O 0.49174163 0.59013593 0.32915891 2 32 O 0.15140454 0.09070585 0.32371554 2 33 O 0.14349629 0.59006509 0.32951255 2 34 O 0.81743980 0.09513613 0.32464619 2 35 O 0.81700054 0.57904040 0.31865744 2 36 O 0.81677071 0.39327746 0.30635684 3 37 Zn 0.81792985 0.92988704 0.30969875 3 38 Zn 0.15461018 0.41880562 0.30918165 3 39 Zn 0.15101017 0.92328181 0.31029774 3 40 Zn 0.47633880 0.42032375 0.30925695 3 41 Zn 0.48408010 0.92270000 0.31022377 3 42 Zn 0.65012170 0.17102654 0.31044890 3 43 Zn 0.64770874 0.68226267 0.30702048 3 44 Zn 0.31811900 0.17040041 0.30946019 3 45 Zn 0.31699132 0.67218871 0.30938700 3 46 Zn 0.98540972 0.17102860 0.31090277 3 47 Zn 0.98500596 0.68253865 0.30716584 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 0.16233926 0.59386987 0.37016872 1 133 Al 0.47240136 0.59391640 0.36995087 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: 98 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.3626 D Electric field for dipole correction = -0.000000 0.000000 0.001759 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.4520 -118091.4340 -118091.4340 0.0155 -4.0533 Dipole moment in unit cell = 0.0000 -0.0000 -6.1844 D Electric field for dipole correction = -0.000000 0.000000 0.001709 Ry/Bohr/e siesta: 2 -118091.4569 -118091.4507 -118091.4508 0.0055 -4.0599 Dipole moment in unit cell = 0.0000 -0.0000 -6.2579 D Electric field for dipole correction = -0.000000 0.000000 0.001730 Ry/Bohr/e siesta: 3 -118091.4526 -118091.4449 -118091.4449 0.0058 -4.0570 Dipole moment in unit cell = 0.0000 -0.0000 -6.3574 D Electric field for dipole correction = -0.000000 0.000000 0.001757 Ry/Bohr/e siesta: 4 -118091.4511 -118091.4490 -118091.4490 0.0013 -4.0456 Dipole moment in unit cell = 0.0000 -0.0000 -6.3503 D Electric field for dipole correction = -0.000000 0.000000 0.001755 Ry/Bohr/e siesta: 5 -118091.4512 -118091.4493 -118091.4493 0.0011 -4.0462 Dipole moment in unit cell = 0.0000 -0.0000 -6.3055 D Electric field for dipole correction = -0.000000 0.000000 0.001743 Ry/Bohr/e siesta: 6 -118091.4514 -118091.4508 -118091.4508 0.0007 -4.0541 Dipole moment in unit cell = 0.0000 -0.0000 -6.3097 D Electric field for dipole correction = -0.000000 0.000000 0.001744 Ry/Bohr/e siesta: 7 -118091.4514 -118091.4509 -118091.4509 0.0006 -4.0540 Dipole moment in unit cell = 0.0000 -0.0000 -6.3289 D Electric field for dipole correction = -0.000000 0.000000 0.001749 Ry/Bohr/e siesta: 8 -118091.4512 -118091.4509 -118091.4509 0.0003 -4.0520 Dipole moment in unit cell = 0.0000 -0.0000 -6.3236 D Electric field for dipole correction = -0.000000 0.000000 0.001748 Ry/Bohr/e siesta: E_KS(eV) = -118091.4512 siesta: Atomic forces (eV/Ang): 1 0.071070 0.103127 -0.091115 2 -0.068791 0.006856 0.051356 3 -0.081914 -0.474421 0.069006 4 -0.017706 0.115148 -0.124278 5 0.024094 -0.149856 0.073460 6 0.037400 0.060935 -0.082831 7 0.078248 -0.028253 -0.102174 8 0.049940 -0.006352 0.089454 9 -0.015203 0.055606 -0.055270 10 -0.166790 -0.005368 0.031071 11 0.000705 -0.098796 0.050402 12 0.042262 0.240444 0.002441 13 0.189197 0.163366 0.128676 14 -0.065606 -0.146696 -0.050005 15 -0.042881 0.490416 0.190779 16 0.084055 -0.098621 -0.044173 17 0.034556 -0.026789 0.007379 18 0.102523 0.070915 0.012243 19 -0.030403 0.038615 -0.005466 20 -0.092923 0.099235 0.159926 21 0.059215 0.002540 0.008466 22 0.111694 0.067883 0.023004 23 0.054884 0.134975 0.023465 24 0.074070 -0.032366 -0.177448 25 0.000294 -0.126285 -0.132948 26 0.042048 -0.039598 0.004791 27 0.060370 -0.189613 -0.101688 28 -0.039088 0.016998 0.001825 29 -0.149855 0.044872 -0.150289 30 -0.004566 -0.064596 -0.019043 31 0.027453 0.004038 0.027394 32 -0.163808 0.015094 -0.045807 33 0.026976 -0.048165 -0.010065 34 0.098248 0.012901 -0.116361 35 0.000031 -0.080187 0.003049 36 0.042678 -0.051136 -0.017739 37 0.047465 -0.017290 -0.019263 38 -0.014815 0.019541 0.038146 39 -0.041977 0.177239 0.084376 40 0.057864 -0.041020 0.051921 41 0.011824 0.082748 -0.036129 42 -0.030783 0.015886 0.033857 43 -0.049224 -0.014178 0.017599 44 0.174540 -0.016103 0.053668 45 -0.038822 0.080160 0.024869 46 0.014175 -0.119289 -0.021118 47 0.018011 0.023520 0.023379 48 0.003750 -0.056070 0.077040 49 -0.002665 -0.024580 -0.567742 50 0.003731 -0.069627 0.345236 51 -0.051117 0.293529 0.690989 52 -0.031707 -0.123422 0.426707 53 0.034414 0.296150 0.702547 54 0.029484 -0.137055 0.389969 55 0.065877 0.372256 0.866545 56 -0.111024 -0.164019 0.381802 57 -0.069196 0.369431 0.856514 58 0.100028 -0.181221 0.335873 59 0.002424 0.263092 0.498181 60 -0.003403 -0.337492 1.212047 61 0.001101 0.050351 0.074888 62 -0.010398 0.037656 -0.043214 63 -0.044218 0.009505 0.144626 64 -0.020976 0.008597 -0.312353 65 0.052881 0.012201 0.154419 66 0.034483 0.015591 -0.294283 67 0.002665 -0.391161 -0.244063 68 -0.002670 0.352485 -0.051485 69 0.100839 -0.382664 -0.386042 70 0.057442 0.374046 -0.166800 71 -0.107555 -0.359424 -0.389877 72 -0.049625 0.377763 -0.168047 73 -0.000472 0.013519 -0.056297 74 -0.000881 -0.012707 0.201547 75 0.014083 0.015421 -0.069784 76 0.014439 0.003076 0.141302 77 -0.008926 0.014232 -0.077838 78 -0.009264 0.000065 0.135833 79 -0.000768 0.092217 0.100374 80 0.000285 -0.086545 0.044419 81 -0.001046 0.095699 0.107942 82 -0.013345 -0.083231 0.051263 83 0.002429 0.093180 0.115968 84 0.014864 -0.084673 0.058528 85 0.007269 -0.037811 0.096102 86 0.019139 0.114313 -0.006160 87 -0.003204 -0.030218 0.111960 88 -0.002697 0.106217 0.009588 89 -0.006203 -0.039573 0.099891 90 -0.019346 0.113137 -0.000290 91 0.007762 -0.053013 -0.174790 92 0.002575 0.022946 -0.103756 93 0.001183 -0.068295 -0.192601 94 0.001135 0.017072 -0.113984 95 -0.009776 -0.054171 -0.181895 96 -0.004261 0.026803 -0.101094 97 0.000468 0.040462 0.150398 98 0.000895 0.003296 0.187711 99 -0.002290 0.042353 0.153747 100 -0.003583 0.002914 0.194329 101 0.002323 0.041234 0.153859 102 0.004297 0.002397 0.194600 103 0.001996 -0.006288 0.051901 104 0.002065 -0.031535 0.013486 105 0.000803 -0.007964 0.043554 106 0.000327 -0.031640 0.010141 107 -0.002450 -0.006697 0.044720 108 -0.001205 -0.031035 0.013447 109 -0.001277 -0.170755 -0.160331 110 -0.002657 -0.164822 -0.189002 111 0.001075 -0.169850 -0.160387 112 0.002669 -0.164192 -0.188778 113 -0.000872 -0.169038 -0.162533 114 -0.000945 -0.163078 -0.192933 115 0.002045 0.046564 -0.210293 116 -0.000059 0.090801 -0.204590 117 -0.002828 0.046325 -0.209260 118 -0.001707 0.088912 -0.205521 119 0.000468 0.044838 -0.209459 120 -0.000106 0.088412 -0.202446 121 0.000313 0.073820 -0.344049 122 0.000603 0.059238 -0.335646 123 -0.000002 0.075554 -0.338013 124 0.000267 0.059693 -0.331926 125 -0.000430 0.073295 -0.351955 126 -0.000658 0.057847 -0.346996 127 -0.000011 -0.028944 -0.205904 128 0.000199 -0.031445 -0.207490 129 0.000031 -0.029521 -0.210801 130 -0.000036 -0.031854 -0.209698 131 -0.000005 -0.027814 -0.197598 132 -0.000232 -0.029834 -0.195887 133 -0.155660 -0.160329 -0.178606 134 0.110735 -0.148518 -0.148638 ---------------------------------------- Tot 0.464837 0.384456 -0.074348 ---------------------------------------- Max 1.212047 Res 0.167182 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.490416 constrained Stress-tensor-Voigt (kbar): -20.60 -17.33 -6.95 -0.04 -0.03 0.08 (Free)E + p*V (eV/cell) -118041.9516 Target enthalpy (eV/cell) -118091.4512 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 0.478 0.033 0.179 0.267 0.111 0.121 0.068 0.167 0.162 0.126 0.102 0.130 0.149 134 2.092 0.478 0.033 0.179 0.267 0.111 0.122 0.068 0.166 0.162 0.126 0.102 0.129 0.149 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.761 1.783 -0.008 1.711 1.846 1.678 -0.086 -0.104 -0.083 0.003 0.004 0.003 0.006 0.009 2 6.799 1.841 -0.030 1.682 1.908 1.674 -0.086 -0.146 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.795 1.841 -0.030 1.607 1.924 1.720 -0.061 -0.145 -0.090 0.006 0.006 0.003 0.006 0.007 4 6.751 1.804 -0.018 1.757 1.753 1.696 -0.097 -0.088 -0.082 0.007 0.006 0.005 0.003 0.005 5 6.797 1.842 -0.031 1.613 1.922 1.720 -0.063 -0.146 -0.089 0.006 0.006 0.003 0.006 0.007 6 6.752 1.804 -0.018 1.757 1.752 1.699 -0.097 -0.088 -0.083 0.007 0.006 0.005 0.003 0.005 7 6.769 1.897 -0.055 1.734 1.743 1.732 -0.107 -0.104 -0.106 0.007 0.006 0.006 0.006 0.008 8 6.803 1.860 -0.039 1.682 1.896 1.680 -0.089 -0.145 -0.073 0.007 0.006 0.005 0.006 0.006 9 6.762 1.784 -0.008 1.711 1.847 1.679 -0.086 -0.105 -0.084 0.003 0.004 0.003 0.006 0.009 10 6.798 1.841 -0.030 1.682 1.908 1.673 -0.086 -0.146 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.796 1.840 -0.030 1.639 1.931 1.698 -0.073 -0.149 -0.087 0.006 0.006 0.003 0.006 0.007 12 6.812 1.770 -0.007 1.763 1.797 1.719 -0.096 -0.077 -0.080 0.007 0.006 0.004 0.003 0.004 25 6.796 1.885 -0.054 1.740 1.762 1.744 -0.109 -0.111 -0.097 0.009 0.007 0.008 0.007 0.006 26 6.807 1.859 -0.043 1.721 1.770 1.770 -0.091 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.798 1.886 -0.055 1.741 1.765 1.741 -0.110 -0.111 -0.096 0.009 0.007 0.008 0.007 0.006 28 6.805 1.860 -0.042 1.719 1.768 1.771 -0.091 -0.109 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.810 1.859 -0.042 1.757 1.767 1.739 -0.103 -0.108 -0.093 0.007 0.008 0.006 0.008 0.006 30 6.802 1.856 -0.039 1.714 1.777 1.765 -0.092 -0.109 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.797 1.861 -0.041 1.728 1.782 1.734 -0.095 -0.111 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.753 1.832 -0.028 1.786 1.691 1.732 -0.102 -0.084 -0.104 0.006 0.004 0.007 0.005 0.006 33 6.797 1.861 -0.041 1.728 1.781 1.734 -0.095 -0.111 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.748 1.831 -0.027 1.785 1.689 1.728 -0.101 -0.083 -0.103 0.006 0.004 0.007 0.005 0.006 35 6.784 1.863 -0.040 1.717 1.776 1.727 -0.093 -0.109 -0.089 0.006 0.007 0.006 0.007 0.006 36 6.820 1.890 -0.062 1.799 1.783 1.716 -0.123 -0.111 -0.109 0.007 0.007 0.008 0.006 0.009 49 6.841 1.858 -0.048 1.784 1.747 1.782 -0.110 -0.099 -0.111 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.764 1.760 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.819 1.855 -0.043 1.771 1.738 1.774 -0.105 -0.100 -0.106 0.007 0.007 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.761 1.762 1.759 -0.104 -0.106 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.819 1.855 -0.043 1.771 1.739 1.773 -0.105 -0.100 -0.106 0.007 0.007 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.762 1.762 1.759 -0.104 -0.106 -0.102 0.007 0.008 0.006 0.008 0.006 55 6.804 1.856 -0.040 1.745 1.755 1.762 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.830 1.857 -0.045 1.780 1.746 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.743 1.754 1.761 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.829 1.857 -0.044 1.780 1.745 1.774 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.749 1.765 1.762 -0.100 -0.109 -0.102 0.006 0.008 0.006 0.008 0.007 60 6.805 1.857 -0.041 1.773 1.729 1.760 -0.103 -0.102 -0.101 0.007 0.007 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.211 0.422 0.229 1.973 1.979 1.972 1.990 1.962 0.010 0.006 0.006 0.002 0.007 0.241 0.211 0.201 14 11.177 0.341 0.244 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.007 0.007 0.205 0.235 0.249 15 11.210 0.427 0.228 1.973 1.980 1.971 1.991 1.961 0.010 0.006 0.006 0.002 0.007 0.241 0.209 0.200 16 11.179 0.347 0.240 1.967 1.982 1.974 1.977 1.972 0.007 0.003 0.008 0.007 0.007 0.205 0.234 0.249 17 11.148 0.332 0.241 1.973 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.231 0.226 0.211 18 11.159 0.322 0.260 1.962 1.982 1.972 1.977 1.971 0.008 0.003 0.008 0.007 0.008 0.196 0.233 0.249 19 11.184 0.358 0.225 1.973 1.983 1.973 1.982 1.971 0.007 0.004 0.006 0.004 0.007 0.234 0.229 0.229 20 11.144 0.057 0.431 1.978 1.978 1.980 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.252 0.243 0.246 21 11.183 0.360 0.223 1.972 1.983 1.973 1.983 1.971 0.007 0.004 0.007 0.004 0.007 0.232 0.228 0.229 22 11.141 0.060 0.427 1.978 1.978 1.981 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.251 0.242 0.245 23 11.171 0.364 0.220 1.972 1.982 1.972 1.984 1.970 0.008 0.005 0.007 0.004 0.008 0.228 0.223 0.226 24 11.112 0.444 0.188 1.980 1.985 1.979 1.977 1.975 0.009 0.003 0.002 0.006 0.010 0.202 0.129 0.223 37 11.212 0.295 0.297 1.982 1.979 1.969 1.976 1.972 0.002 0.003 0.006 0.006 0.005 0.230 0.246 0.242 38 11.202 0.385 0.212 1.976 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.004 0.006 0.237 0.226 0.228 39 11.212 0.385 0.224 1.976 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.218 0.230 0.244 40 11.202 0.388 0.209 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.225 0.227 41 11.208 0.379 0.226 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.229 0.244 42 11.199 0.383 0.211 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.226 0.227 43 11.227 0.409 0.210 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.214 0.228 0.251 44 11.201 0.354 0.246 1.980 1.976 1.971 1.980 1.974 0.006 0.006 0.007 0.006 0.005 0.240 0.236 0.213 45 11.201 0.389 0.209 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.239 46 11.224 0.434 0.197 1.981 1.978 1.971 1.976 1.974 0.006 0.007 0.010 0.007 0.006 0.238 0.225 0.214 47 11.227 0.410 0.209 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.213 0.228 0.251 48 11.202 0.357 0.244 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.237 0.213 61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.233 0.230 0.232 62 11.147 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.224 0.229 63 11.172 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.176 0.330 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.235 0.232 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.176 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.235 0.232 67 11.172 0.341 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.175 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.233 69 11.178 0.340 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.234 0.224 70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 71 11.177 0.339 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.172 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.234 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.227 0.230 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.184 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 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 36. Mean atomic displacement = 0.0164 * Maximum dynamic memory allocated = 476 MB siesta: ============================== Begin CG move = 98 ============================== outcoor: Atomic coordinates (fractional): 0.48938655 0.44075370 0.37672902 2 1 O 0.48591472 0.91638772 0.37776223 2 2 O 0.98471271 0.15751935 0.38059656 2 3 O 0.99496707 0.65402869 0.37761024 2 4 O 0.65473275 0.15936914 0.38099584 2 5 O 0.64022572 0.65296120 0.37723802 2 6 O 0.81678181 0.43885315 0.37804393 2 7 O 0.81825885 0.90065202 0.38098266 2 8 O 0.14368726 0.44071446 0.37677550 2 9 O 0.14989820 0.91702674 0.37796029 2 10 O 0.32076144 0.18143523 0.37797075 2 11 O 0.31761758 0.66195526 0.37858016 2 12 O 0.64042047 0.32102121 0.37529340 3 13 Zn 0.65051745 0.83852784 0.36685881 3 14 Zn 0.99418137 0.32099688 0.37649675 3 15 Zn 0.98543627 0.83762112 0.36728591 3 16 Zn 0.31699992 0.34519830 0.36755023 3 17 Zn 0.31767032 0.84654321 0.36741439 3 18 Zn 0.48228241 0.08673956 0.36949161 3 19 Zn 0.68160529 0.51224945 0.34698630 3 20 Zn 0.16036476 0.08697811 0.36963996 3 21 Zn -0.04714685 0.51196434 0.34718974 3 22 Zn 0.81867431 0.07047600 0.37172367 3 23 Zn 0.81725480 0.60613959 0.39414276 3 24 Zn 0.64713854 0.34933131 0.32639772 2 25 O 0.65351948 0.83872789 0.32349521 2 26 O 0.98500978 0.34964184 0.32671014 2 27 O 0.98184933 0.83902291 0.32371292 2 28 O 0.31668102 0.34000845 0.32402290 2 29 O 0.31782276 0.83371667 0.32341395 2 30 O 0.48489231 0.09030019 0.32356446 2 31 O 0.49025796 0.59052871 0.32884714 2 32 O 0.15124990 0.09027089 0.32370401 2 33 O 0.14454534 0.58983056 0.32904467 2 34 O 0.81726676 0.09520372 0.32461670 2 35 O 0.81774430 0.57837134 0.31865263 2 36 O 0.81662379 0.39292410 0.30616824 3 37 Zn 0.81807766 0.93018077 0.30981816 3 38 Zn 0.15418073 0.42001798 0.30913993 3 39 Zn 0.15107462 0.92326327 0.31043710 3 40 Zn 0.47609801 0.42045053 0.30916634 3 41 Zn 0.48413743 0.92246582 0.31031660 3 42 Zn 0.65023573 0.17087087 0.31047043 3 43 Zn 0.64907558 0.68216432 0.30710730 3 44 Zn 0.31815046 0.17068997 0.30947484 3 45 Zn 0.31696630 0.67222057 0.30900963 3 46 Zn 0.98500752 0.17053656 0.31093963 3 47 Zn 0.98538603 0.68232743 0.30727910 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 0.16213814 0.59409136 0.36976947 1 133 Al 0.47278361 0.59393007 0.36947788 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: 99 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -5.8190 D Electric field for dipole correction = -0.000000 0.000000 0.001608 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.5070 -118091.5185 -118091.5185 0.0513 -4.0687 Dipole moment in unit cell = 0.0000 -0.0000 -7.6370 D Electric field for dipole correction = -0.000000 0.000000 0.002111 Ry/Bohr/e siesta: 2 -118091.5456 -118091.4498 -118091.4498 0.0288 -3.9614 Dipole moment in unit cell = 0.0000 -0.0000 -6.6192 D Electric field for dipole correction = -0.000000 0.000000 0.001830 Ry/Bohr/e siesta: 3 -118091.4912 -118091.4975 -118091.4986 0.0276 -4.0188 Dipole moment in unit cell = 0.0000 -0.0000 -6.5923 D Electric field for dipole correction = -0.000000 0.000000 0.001822 Ry/Bohr/e siesta: 4 -118091.4911 -118091.4935 -118091.4936 0.0215 -4.0250 Dipole moment in unit cell = 0.0000 -0.0000 -6.1416 D Electric field for dipole correction = -0.000000 0.000000 0.001698 Ry/Bohr/e siesta: 5 -118091.4929 -118091.4877 -118091.4878 0.0064 -4.0705 Dipole moment in unit cell = 0.0000 -0.0000 -6.1614 D Electric field for dipole correction = -0.000000 0.000000 0.001703 Ry/Bohr/e siesta: 6 -118091.4911 -118091.4866 -118091.4866 0.0030 -4.0578 Dipole moment in unit cell = 0.0000 -0.0000 -6.1975 D Electric field for dipole correction = -0.000000 0.000000 0.001713 Ry/Bohr/e siesta: 7 -118091.4903 -118091.4857 -118091.4857 0.0022 -4.0474 Dipole moment in unit cell = 0.0000 -0.0000 -6.1905 D Electric field for dipole correction = -0.000000 0.000000 0.001711 Ry/Bohr/e siesta: 8 -118091.4902 -118091.4873 -118091.4873 0.0008 -4.0513 Dipole moment in unit cell = 0.0000 -0.0000 -6.1944 D Electric field for dipole correction = -0.000000 0.000000 0.001712 Ry/Bohr/e siesta: 9 -118091.4902 -118091.4874 -118091.4874 0.0007 -4.0502 Dipole moment in unit cell = 0.0000 -0.0000 -6.2008 D Electric field for dipole correction = -0.000000 0.000000 0.001714 Ry/Bohr/e siesta: 10 -118091.4900 -118091.4885 -118091.4885 0.0003 -4.0507 Dipole moment in unit cell = 0.0000 -0.0000 -6.1998 D Electric field for dipole correction = -0.000000 0.000000 0.001714 Ry/Bohr/e siesta: E_KS(eV) = -118091.4886 siesta: Atomic forces (eV/Ang): 1 0.006418 -0.150066 -0.102771 2 0.057590 0.048167 0.045582 3 0.039165 0.334279 0.038865 4 -0.136128 0.013157 -0.057037 5 -0.043160 0.190235 0.050891 6 0.148544 0.144900 -0.072089 7 0.077422 0.034083 -0.084825 8 -0.144048 -0.005427 0.077886 9 0.074333 -0.102800 -0.048739 10 -0.030689 -0.021629 0.012872 11 0.010446 0.170421 0.050104 12 0.007355 0.048100 -0.108252 13 0.078458 -0.146509 0.283717 14 -0.067848 -0.091276 0.023164 15 -0.128347 -0.328195 -0.015495 16 0.175244 0.113468 -0.071149 17 0.054883 -0.074648 0.018052 18 -0.017765 -0.042787 -0.005340 19 0.032378 -0.037209 0.003529 20 0.162330 -0.036858 0.037926 21 -0.068577 -0.075658 -0.034172 22 -0.029674 -0.064555 0.021282 23 -0.022046 -0.077910 0.000357 24 0.040051 0.031248 -0.157781 25 -0.004570 0.005319 -0.021758 26 0.052417 -0.065752 -0.027463 27 0.035540 -0.066659 -0.066945 28 -0.008340 -0.100136 -0.035869 29 -0.161516 0.111238 -0.012459 30 -0.040217 -0.117533 -0.026403 31 -0.050892 -0.058491 0.018747 32 -0.078626 -0.019126 -0.047003 33 0.077769 0.021298 -0.002630 34 0.052877 0.033694 -0.025369 35 -0.011903 -0.106710 0.054366 36 -0.045152 -0.031654 0.021473 37 0.099820 -0.031352 0.067806 38 -0.053730 -0.040163 -0.054289 39 -0.047385 -0.009870 0.073678 40 0.067833 -0.066385 0.061394 41 0.043400 0.036748 -0.005835 42 -0.037619 0.091252 0.028641 43 -0.065817 0.039424 -0.025236 44 0.133948 0.017017 -0.021162 45 -0.067866 -0.037141 0.000595 46 0.051654 -0.019518 0.134421 47 0.131406 0.127580 0.009785 48 -0.034490 0.056013 -0.044890 49 -0.001385 0.004332 -0.687521 50 -0.002301 -0.070951 0.382047 51 -0.051325 0.307782 0.663447 52 -0.028980 -0.134054 0.449479 53 0.033083 0.306666 0.663690 54 0.032869 -0.141781 0.418545 55 0.066564 0.372752 0.859838 56 -0.105422 -0.167994 0.431758 57 -0.074994 0.367487 0.849007 58 0.100554 -0.182517 0.385096 59 0.007499 0.263343 0.498997 60 -0.003667 -0.339975 1.140051 61 0.003217 0.047476 0.076545 62 -0.004614 0.044258 -0.053994 63 -0.044603 0.009516 0.148170 64 -0.005093 0.002344 -0.320190 65 0.050612 0.007755 0.164676 66 0.016369 0.008009 -0.310988 67 -0.002140 -0.399564 -0.241228 68 -0.009386 0.380040 -0.056596 69 0.111864 -0.396179 -0.386178 70 0.058938 0.381616 -0.157250 71 -0.115085 -0.371426 -0.394439 72 -0.045470 0.387576 -0.165441 73 -0.001338 0.013998 -0.060863 74 -0.001616 -0.014076 0.203595 75 0.013929 0.015270 -0.072148 76 0.013012 0.004536 0.148025 77 -0.007967 0.014930 -0.082156 78 -0.006447 0.001394 0.139208 79 -0.000295 0.094570 0.100697 80 0.001773 -0.090844 0.045586 81 -0.001586 0.098205 0.108452 82 -0.013574 -0.085455 0.047561 83 0.002275 0.095799 0.117901 84 0.013518 -0.087412 0.057711 85 0.007166 -0.040280 0.098120 86 0.018760 0.117225 -0.006179 87 -0.003920 -0.032367 0.113059 88 -0.003934 0.108300 0.004888 89 -0.005371 -0.042232 0.101125 90 -0.017755 0.115641 -0.001766 91 0.007491 -0.054482 -0.175266 92 0.001020 0.024512 -0.101832 93 0.001824 -0.069143 -0.193944 94 0.002158 0.018412 -0.112281 95 -0.010111 -0.056519 -0.183198 96 -0.003719 0.028200 -0.100596 97 0.000655 0.041032 0.149680 98 0.001173 0.002706 0.188666 99 -0.002238 0.042956 0.152822 100 -0.003501 0.002153 0.194501 101 0.002111 0.041891 0.153286 102 0.003984 0.001734 0.195388 103 0.001830 -0.005969 0.052251 104 0.001857 -0.031899 0.012603 105 0.000793 -0.007412 0.044434 106 0.000229 -0.032047 0.009842 107 -0.002302 -0.006287 0.045164 108 -0.000924 -0.031460 0.012806 109 -0.001292 -0.170764 -0.159929 110 -0.002576 -0.164669 -0.189671 111 0.000944 -0.169936 -0.159835 112 0.002364 -0.164153 -0.189190 113 -0.000727 -0.169221 -0.161960 114 -0.000717 -0.163035 -0.193258 115 0.002024 0.045856 -0.210283 116 -0.000132 0.091447 -0.204257 117 -0.002619 0.045624 -0.209409 118 -0.001489 0.089666 -0.205454 119 0.000284 0.044102 -0.209547 120 -0.000249 0.089182 -0.202507 121 0.000310 0.074061 -0.344435 122 0.000594 0.058934 -0.335830 123 -0.000035 0.075735 -0.338449 124 0.000225 0.059375 -0.332186 125 -0.000362 0.073474 -0.352384 126 -0.000563 0.057574 -0.347220 127 -0.000010 -0.028848 -0.205543 128 0.000198 -0.031421 -0.207100 129 0.000027 -0.029443 -0.210442 130 -0.000044 -0.031840 -0.209314 131 -0.000003 -0.027733 -0.197241 132 -0.000223 -0.029819 -0.195501 133 0.175741 0.050952 -0.122274 134 -0.253068 0.080294 -0.050348 ---------------------------------------- Tot 0.229539 0.279112 -0.018733 ---------------------------------------- Max 1.140051 Res 0.165590 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.334279 constrained Stress-tensor-Voigt (kbar): -20.73 -16.89 -7.01 -0.06 -0.07 0.12 (Free)E + p*V (eV/cell) -118042.2672 Target enthalpy (eV/cell) -118091.4886 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 2.096 0.479 0.033 0.178 0.267 0.111 0.121 0.068 0.168 0.162 0.125 0.103 0.131 0.149 134 2.095 0.477 0.034 0.180 0.267 0.110 0.121 0.069 0.168 0.162 0.126 0.103 0.130 0.148 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.762 1.784 -0.008 1.715 1.843 1.678 -0.088 -0.104 -0.084 0.003 0.004 0.003 0.006 0.009 2 6.798 1.841 -0.030 1.683 1.908 1.671 -0.087 -0.146 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.790 1.842 -0.030 1.605 1.926 1.716 -0.063 -0.145 -0.088 0.006 0.006 0.003 0.006 0.007 4 6.754 1.805 -0.019 1.756 1.755 1.701 -0.097 -0.089 -0.084 0.007 0.006 0.005 0.003 0.005 5 6.794 1.843 -0.031 1.610 1.922 1.719 -0.063 -0.146 -0.089 0.006 0.006 0.003 0.006 0.007 6 6.755 1.805 -0.019 1.758 1.752 1.702 -0.098 -0.088 -0.084 0.007 0.006 0.005 0.003 0.005 7 6.771 1.896 -0.055 1.732 1.749 1.733 -0.106 -0.105 -0.106 0.007 0.006 0.006 0.006 0.009 8 6.801 1.860 -0.038 1.681 1.895 1.680 -0.089 -0.145 -0.073 0.007 0.006 0.005 0.006 0.006 9 6.764 1.784 -0.009 1.715 1.845 1.680 -0.088 -0.104 -0.085 0.003 0.004 0.003 0.006 0.009 10 6.797 1.841 -0.030 1.682 1.907 1.672 -0.086 -0.146 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.797 1.841 -0.031 1.638 1.932 1.698 -0.073 -0.149 -0.086 0.006 0.006 0.003 0.006 0.007 12 6.801 1.768 -0.006 1.758 1.795 1.710 -0.094 -0.077 -0.076 0.007 0.006 0.004 0.003 0.004 25 6.794 1.885 -0.053 1.735 1.764 1.742 -0.108 -0.111 -0.096 0.009 0.007 0.008 0.007 0.006 26 6.807 1.859 -0.043 1.720 1.770 1.772 -0.091 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.795 1.886 -0.054 1.735 1.766 1.740 -0.109 -0.111 -0.096 0.009 0.007 0.008 0.007 0.006 28 6.805 1.859 -0.042 1.718 1.770 1.771 -0.091 -0.109 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.812 1.859 -0.042 1.756 1.768 1.741 -0.103 -0.108 -0.093 0.007 0.008 0.006 0.008 0.006 30 6.801 1.856 -0.039 1.716 1.777 1.763 -0.092 -0.109 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.798 1.861 -0.041 1.729 1.781 1.734 -0.095 -0.111 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.754 1.831 -0.028 1.786 1.693 1.732 -0.102 -0.084 -0.104 0.006 0.004 0.007 0.005 0.006 33 6.798 1.861 -0.041 1.728 1.782 1.734 -0.095 -0.111 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.752 1.831 -0.027 1.785 1.691 1.732 -0.101 -0.083 -0.104 0.006 0.004 0.007 0.005 0.006 35 6.787 1.863 -0.041 1.718 1.778 1.728 -0.093 -0.110 -0.089 0.006 0.007 0.006 0.007 0.006 36 6.820 1.890 -0.062 1.800 1.784 1.714 -0.123 -0.111 -0.109 0.007 0.007 0.008 0.006 0.009 49 6.843 1.858 -0.048 1.785 1.748 1.783 -0.110 -0.098 -0.111 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.763 1.760 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.043 1.771 1.739 1.774 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.761 1.762 1.758 -0.104 -0.106 -0.102 0.007 0.008 0.005 0.007 0.006 53 6.820 1.855 -0.043 1.771 1.740 1.773 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.761 1.762 1.759 -0.104 -0.106 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.804 1.856 -0.040 1.744 1.756 1.762 -0.099 -0.108 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.829 1.857 -0.044 1.780 1.746 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.828 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.749 1.765 1.762 -0.100 -0.109 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.808 1.857 -0.042 1.775 1.730 1.762 -0.104 -0.102 -0.101 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.789 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.214 0.429 0.226 1.973 1.979 1.972 1.990 1.963 0.010 0.006 0.006 0.002 0.007 0.242 0.209 0.200 14 11.180 0.344 0.243 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.007 0.007 0.205 0.235 0.250 15 11.214 0.437 0.222 1.973 1.980 1.971 1.991 1.962 0.011 0.006 0.006 0.002 0.007 0.241 0.206 0.199 16 11.176 0.341 0.243 1.967 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.205 0.235 0.249 17 11.153 0.343 0.236 1.974 1.979 1.974 1.983 1.966 0.009 0.006 0.008 0.004 0.008 0.230 0.225 0.209 18 11.161 0.324 0.260 1.963 1.982 1.972 1.977 1.970 0.008 0.003 0.008 0.007 0.008 0.197 0.233 0.249 19 11.183 0.356 0.225 1.973 1.982 1.973 1.982 1.971 0.007 0.004 0.006 0.004 0.007 0.234 0.229 0.229 20 11.145 0.055 0.433 1.978 1.978 1.980 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.243 0.246 21 11.182 0.358 0.225 1.972 1.983 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.229 0.229 22 11.141 0.056 0.430 1.978 1.978 1.981 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.252 0.242 0.245 23 11.170 0.361 0.222 1.972 1.982 1.972 1.983 1.970 0.008 0.005 0.007 0.004 0.008 0.228 0.223 0.226 24 11.114 0.447 0.187 1.980 1.985 1.979 1.978 1.975 0.008 0.003 0.002 0.006 0.010 0.202 0.129 0.222 37 11.211 0.294 0.298 1.982 1.979 1.969 1.976 1.973 0.002 0.003 0.006 0.006 0.005 0.229 0.247 0.243 38 11.201 0.383 0.213 1.976 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.004 0.006 0.236 0.227 0.228 39 11.210 0.379 0.226 1.976 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.230 0.244 40 11.202 0.388 0.209 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.225 0.227 41 11.206 0.375 0.228 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.229 0.244 42 11.200 0.385 0.210 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.226 0.227 43 11.223 0.403 0.212 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.214 0.229 0.250 44 11.202 0.356 0.245 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.237 0.213 45 11.200 0.388 0.209 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.222 0.239 46 11.218 0.426 0.201 1.981 1.977 1.970 1.976 1.974 0.006 0.007 0.010 0.008 0.006 0.238 0.226 0.214 47 11.224 0.406 0.211 1.974 1.980 1.977 1.978 1.977 0.005 0.004 0.008 0.006 0.006 0.213 0.228 0.250 48 11.203 0.357 0.244 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.241 0.237 0.213 61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.233 0.230 0.232 62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.230 63 11.172 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.175 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.235 0.231 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.176 0.330 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.235 0.232 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.175 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.225 0.229 0.234 69 11.178 0.340 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 71 11.177 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.172 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.234 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 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 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 477 MB siesta: ============================== Begin CG move = 99 ============================== outcoor: Atomic coordinates (fractional): 0.48927185 0.44067939 0.37674969 2 1 O 0.48593042 0.91640857 0.37775689 2 2 O 0.98469600 0.15771826 0.38058618 2 3 O 0.99492928 0.65398253 0.37765470 2 4 O 0.65473682 0.15945482 0.38098113 2 5 O 0.64021206 0.65303959 0.37727493 2 6 O 0.81672402 0.43892716 0.37803954 2 7 O 0.81819363 0.90065538 0.38097537 2 8 O 0.14373467 0.44063371 0.37679677 2 9 O 0.15000222 0.91705037 0.37796034 2 10 O 0.32074831 0.18151079 0.37796681 2 11 O 0.31759671 0.66190957 0.37858292 2 12 O 0.64025541 0.32096224 0.37524474 3 13 Zn 0.65049169 0.83852233 0.36686321 3 14 Zn 0.99415883 0.32089353 0.37643728 3 15 Zn 0.98548556 0.83771058 0.36728896 3 16 Zn 0.31697391 0.34521914 0.36756087 3 17 Zn 0.31767315 0.84648501 0.36740401 3 18 Zn 0.48228384 0.08673255 0.36950000 3 19 Zn 0.68170997 0.51226292 0.34699070 3 20 Zn 0.16030486 0.08699032 0.36963858 3 21 Zn -0.04720597 0.51200415 0.34720938 3 22 Zn 0.81865349 0.07043162 0.37172347 3 23 Zn 0.81720948 0.60616486 0.39417387 3 24 Zn 0.64715155 0.34939610 0.32642248 2 25 O 0.65350523 0.83872859 0.32348584 2 26 O 0.98500214 0.34975758 0.32672275 2 27 O 0.98188422 0.83898722 0.32370966 2 28 O 0.31671359 0.34002759 0.32404684 2 29 O 0.31779958 0.83371786 0.32341225 2 30 O 0.48485637 0.09027359 0.32355822 2 31 O 0.49039408 0.59049267 0.32887574 2 32 O 0.15126409 0.09031080 0.32370506 2 33 O 0.14444910 0.58985208 0.32908760 2 34 O 0.81728264 0.09519752 0.32461941 2 35 O 0.81767607 0.57843272 0.31865307 2 36 O 0.81663727 0.39295652 0.30618555 3 37 Zn 0.81806409 0.93015382 0.30980720 3 38 Zn 0.15422013 0.41990675 0.30914375 3 39 Zn 0.15106871 0.92326497 0.31042432 3 40 Zn 0.47612010 0.42043890 0.30917465 3 41 Zn 0.48413217 0.92248731 0.31030808 3 42 Zn 0.65022527 0.17088515 0.31046845 3 43 Zn 0.64895017 0.68217334 0.30709933 3 44 Zn 0.31814757 0.17066341 0.30947350 3 45 Zn 0.31696859 0.67221765 0.30904425 3 46 Zn 0.98504442 0.17058170 0.31093625 3 47 Zn 0.98535116 0.68234681 0.30726871 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 0.16215660 0.59407104 0.36980610 1 133 Al 0.47274854 0.59392881 0.36952128 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: 100 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.2423 D Electric field for dipole correction = -0.000000 0.000000 0.001725 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.4902 -118091.4846 -118091.4846 0.0308 -4.0496 Dipole moment in unit cell = 0.0000 -0.0000 -6.0971 D Electric field for dipole correction = -0.000000 0.000000 0.001685 Ry/Bohr/e siesta: 2 -118091.4919 -118091.4912 -118091.4913 0.0019 -4.0571 Dipole moment in unit cell = 0.0000 -0.0000 -6.1185 D Electric field for dipole correction = -0.000000 0.000000 0.001691 Ry/Bohr/e siesta: 3 -118091.4915 -118091.4904 -118091.4905 0.0035 -4.0559 Dipole moment in unit cell = 0.0000 -0.0000 -6.2190 D Electric field for dipole correction = -0.000000 0.000000 0.001719 Ry/Bohr/e siesta: 4 -118091.4902 -118091.4900 -118091.4901 0.0006 -4.0481 Dipole moment in unit cell = 0.0000 -0.0000 -6.2154 D Electric field for dipole correction = -0.000000 0.000000 0.001718 Ry/Bohr/e siesta: 5 -118091.4903 -118091.4901 -118091.4901 0.0006 -4.0486 Dipole moment in unit cell = 0.0000 -0.0000 -6.2101 D Electric field for dipole correction = -0.000000 0.000000 0.001716 Ry/Bohr/e siesta: 6 -118091.4903 -118091.4902 -118091.4903 0.0002 -4.0509 Dipole moment in unit cell = 0.0000 -0.0000 -6.2114 D Electric field for dipole correction = -0.000000 0.000000 0.001717 Ry/Bohr/e siesta: E_KS(eV) = -118091.4902 siesta: Atomic forces (eV/Ang): 1 0.011859 -0.129189 -0.099824 2 0.046231 0.044980 0.046376 3 0.028410 0.269011 0.040252 4 -0.126559 0.021595 -0.062058 5 -0.036329 0.161334 0.052084 6 0.138569 0.135721 -0.072779 7 0.076636 0.030848 -0.087399 8 -0.125582 -0.005432 0.078580 9 0.067557 -0.088167 -0.050071 10 -0.043577 -0.020436 0.014059 11 0.009745 0.145620 0.050155 12 0.010207 0.065175 -0.098945 13 0.091807 -0.122136 0.274180 14 -0.065848 -0.095338 0.020498 15 -0.121108 -0.264736 -0.007870 16 0.164690 0.093392 -0.069045 17 0.052883 -0.069535 0.017302 18 -0.006632 -0.023903 -0.004481 19 0.026430 -0.030143 0.003061 20 0.140184 -0.023827 0.052259 21 -0.051390 -0.072274 -0.031013 22 -0.018148 -0.051436 0.019864 23 -0.013103 -0.059746 0.002729 24 0.040688 0.026825 -0.153989 25 -0.004143 -0.006477 -0.032570 26 0.051878 -0.063262 -0.024569 27 0.038215 -0.078095 -0.070906 28 -0.010678 -0.090362 -0.031931 29 -0.160534 0.106181 -0.026042 30 -0.036913 -0.113800 -0.026059 31 -0.043289 -0.052639 0.019226 32 -0.085642 -0.017604 -0.048485 33 0.072722 0.014987 -0.003233 34 0.056707 0.030053 -0.034264 35 -0.010625 -0.104396 0.049707 36 -0.036976 -0.032940 0.018143 37 0.094721 -0.029403 0.058960 38 -0.050966 -0.034842 -0.046231 39 -0.047827 0.015046 0.077162 40 0.066618 -0.062876 0.057475 41 0.040414 0.040632 -0.008471 42 -0.036758 0.084923 0.035244 43 -0.062319 0.033802 -0.022097 44 0.140730 0.013114 -0.013430 45 -0.065310 -0.026368 0.002994 46 0.049789 -0.031724 0.124435 47 0.119164 0.114445 0.012175 48 -0.031636 0.045683 -0.034583 49 -0.001542 0.001362 -0.676483 50 -0.001746 -0.070728 0.378797 51 -0.051134 0.306849 0.666551 52 -0.029254 -0.133167 0.447446 53 0.032921 0.305879 0.667664 54 0.032594 -0.141591 0.415865 55 0.066518 0.373013 0.860832 56 -0.106072 -0.167788 0.427288 57 -0.074529 0.367785 0.849981 58 0.100703 -0.182708 0.380906 59 0.007082 0.263757 0.499060 60 -0.003543 -0.340069 1.147106 61 0.003010 0.047664 0.076366 62 -0.005124 0.043643 -0.053004 63 -0.044561 0.009419 0.147904 64 -0.006513 0.002950 -0.319564 65 0.050820 0.008077 0.163843 66 0.017944 0.008744 -0.309639 67 -0.001709 -0.398913 -0.241596 68 -0.008791 0.377622 -0.056087 69 0.110811 -0.394961 -0.386186 70 0.058779 0.381013 -0.158053 71 -0.114337 -0.370342 -0.394062 72 -0.045823 0.386785 -0.165675 73 -0.001260 0.013894 -0.060692 74 -0.001583 -0.013894 0.203291 75 0.013940 0.015238 -0.072147 76 0.013205 0.004441 0.147294 77 -0.008039 0.014830 -0.081956 78 -0.006722 0.001262 0.138681 79 -0.000329 0.094385 0.100452 80 0.001681 -0.090420 0.045295 81 -0.001538 0.097991 0.108173 82 -0.013588 -0.085288 0.047768 83 0.002271 0.095601 0.117527 84 0.013629 -0.087229 0.057693 85 0.007172 -0.040056 0.098059 86 0.018810 0.116975 -0.006089 87 -0.003864 -0.032151 0.113051 88 -0.003842 0.108104 0.005392 89 -0.005445 -0.041978 0.101137 90 -0.017894 0.115424 -0.001589 91 0.007543 -0.054380 -0.175122 92 0.001134 0.024390 -0.101907 93 0.001770 -0.069098 -0.193729 94 0.002080 0.018311 -0.112332 95 -0.010110 -0.056357 -0.182999 96 -0.003752 0.028095 -0.100551 97 0.000651 0.040968 0.149669 98 0.001145 0.002768 0.188532 99 -0.002240 0.042887 0.152835 100 -0.003504 0.002212 0.194457 101 0.002133 0.041818 0.153274 102 0.004028 0.001788 0.195288 103 0.001841 -0.005963 0.052186 104 0.001880 -0.031869 0.012641 105 0.000807 -0.007439 0.044314 106 0.000241 -0.032004 0.009823 107 -0.002323 -0.006304 0.045087 108 -0.000943 -0.031416 0.012828 109 -0.001294 -0.170761 -0.159901 110 -0.002583 -0.164689 -0.189557 111 0.000961 -0.169926 -0.159822 112 0.002387 -0.164163 -0.189100 113 -0.000741 -0.169210 -0.161955 114 -0.000731 -0.163045 -0.193185 115 0.002025 0.045914 -0.210241 116 -0.000128 0.091392 -0.204249 117 -0.002636 0.045680 -0.209349 118 -0.001505 0.089601 -0.205421 119 0.000300 0.044158 -0.209489 120 -0.000234 0.089117 -0.202460 121 0.000311 0.074006 -0.344598 122 0.000594 0.058932 -0.336007 123 -0.000029 0.075680 -0.338610 124 0.000235 0.059374 -0.332353 125 -0.000378 0.073423 -0.352531 126 -0.000564 0.057571 -0.347387 127 -0.000010 -0.028820 -0.205348 128 0.000198 -0.031394 -0.206907 129 0.000027 -0.029417 -0.210248 130 -0.000044 -0.031813 -0.209120 131 -0.000003 -0.027706 -0.197048 132 -0.000222 -0.029790 -0.195307 133 0.146032 0.031949 -0.127819 134 -0.220863 0.058144 -0.060601 ---------------------------------------- Tot 0.261548 0.286328 -0.017143 ---------------------------------------- Max 1.147106 Res 0.163993 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.274180 constrained Stress-tensor-Voigt (kbar): -20.72 -16.92 -7.01 -0.06 -0.07 0.12 (Free)E + p*V (eV/cell) -118042.2486 Target enthalpy (eV/cell) -118091.4903 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 2.095 0.479 0.033 0.178 0.267 0.111 0.121 0.068 0.168 0.162 0.125 0.103 0.131 0.149 134 2.095 0.477 0.034 0.180 0.267 0.110 0.121 0.068 0.168 0.162 0.126 0.103 0.130 0.148 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.762 1.784 -0.008 1.715 1.844 1.678 -0.088 -0.104 -0.084 0.003 0.004 0.003 0.006 0.009 2 6.798 1.841 -0.030 1.683 1.908 1.672 -0.086 -0.146 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.790 1.842 -0.030 1.605 1.925 1.717 -0.063 -0.145 -0.088 0.006 0.006 0.003 0.006 0.007 4 6.754 1.805 -0.019 1.756 1.755 1.701 -0.097 -0.089 -0.084 0.007 0.006 0.005 0.003 0.005 5 6.794 1.843 -0.031 1.610 1.922 1.719 -0.063 -0.146 -0.089 0.006 0.006 0.003 0.006 0.007 6 6.754 1.805 -0.019 1.758 1.752 1.702 -0.098 -0.088 -0.084 0.007 0.006 0.005 0.003 0.005 7 6.771 1.896 -0.055 1.733 1.748 1.733 -0.106 -0.105 -0.106 0.007 0.006 0.006 0.006 0.009 8 6.801 1.860 -0.038 1.681 1.895 1.680 -0.089 -0.145 -0.073 0.007 0.006 0.005 0.006 0.006 9 6.764 1.784 -0.009 1.714 1.845 1.680 -0.088 -0.104 -0.085 0.003 0.004 0.003 0.006 0.009 10 6.797 1.841 -0.030 1.682 1.907 1.672 -0.086 -0.146 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.797 1.841 -0.031 1.638 1.932 1.698 -0.073 -0.149 -0.086 0.006 0.006 0.003 0.006 0.007 12 6.802 1.769 -0.006 1.758 1.795 1.710 -0.094 -0.077 -0.077 0.007 0.006 0.004 0.003 0.004 25 6.794 1.885 -0.053 1.736 1.764 1.742 -0.108 -0.111 -0.096 0.009 0.007 0.008 0.007 0.006 26 6.807 1.859 -0.043 1.720 1.770 1.772 -0.091 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.795 1.886 -0.054 1.736 1.766 1.740 -0.109 -0.111 -0.096 0.009 0.007 0.008 0.007 0.006 28 6.805 1.859 -0.042 1.718 1.770 1.771 -0.091 -0.109 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.812 1.859 -0.042 1.756 1.768 1.741 -0.103 -0.108 -0.093 0.007 0.008 0.006 0.008 0.006 30 6.801 1.856 -0.039 1.716 1.777 1.763 -0.092 -0.109 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.798 1.861 -0.041 1.729 1.781 1.734 -0.095 -0.111 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.754 1.831 -0.028 1.786 1.693 1.732 -0.102 -0.084 -0.104 0.006 0.004 0.007 0.005 0.006 33 6.798 1.861 -0.041 1.728 1.782 1.734 -0.095 -0.111 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.752 1.831 -0.027 1.785 1.691 1.732 -0.101 -0.083 -0.104 0.006 0.004 0.007 0.005 0.006 35 6.787 1.863 -0.041 1.718 1.778 1.728 -0.093 -0.110 -0.089 0.006 0.007 0.006 0.007 0.006 36 6.820 1.890 -0.062 1.800 1.784 1.714 -0.123 -0.111 -0.109 0.007 0.007 0.008 0.006 0.009 49 6.843 1.858 -0.048 1.785 1.748 1.783 -0.110 -0.098 -0.111 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.763 1.760 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.043 1.771 1.738 1.774 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.761 1.762 1.758 -0.104 -0.106 -0.102 0.007 0.008 0.005 0.007 0.006 53 6.820 1.855 -0.043 1.771 1.739 1.773 -0.105 -0.100 -0.106 0.007 0.007 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.761 1.762 1.759 -0.104 -0.106 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.804 1.856 -0.040 1.744 1.756 1.762 -0.099 -0.108 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.829 1.857 -0.044 1.780 1.746 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.828 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.749 1.765 1.762 -0.100 -0.109 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.808 1.857 -0.041 1.774 1.730 1.762 -0.104 -0.102 -0.101 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.789 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.213 0.428 0.226 1.973 1.979 1.972 1.990 1.962 0.010 0.006 0.006 0.002 0.007 0.242 0.210 0.200 14 11.180 0.344 0.243 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.007 0.007 0.205 0.235 0.250 15 11.214 0.436 0.223 1.973 1.980 1.971 1.991 1.962 0.011 0.006 0.006 0.002 0.007 0.241 0.206 0.199 16 11.176 0.341 0.243 1.967 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.205 0.235 0.249 17 11.153 0.342 0.236 1.974 1.979 1.974 1.983 1.966 0.009 0.006 0.008 0.004 0.008 0.230 0.225 0.210 18 11.161 0.324 0.260 1.963 1.982 1.972 1.977 1.970 0.008 0.003 0.008 0.007 0.008 0.197 0.233 0.249 19 11.183 0.356 0.225 1.973 1.982 1.973 1.982 1.971 0.007 0.004 0.006 0.004 0.007 0.234 0.229 0.229 20 11.145 0.055 0.432 1.978 1.978 1.980 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.243 0.246 21 11.182 0.358 0.224 1.972 1.983 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.229 0.229 22 11.141 0.057 0.430 1.978 1.978 1.981 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.252 0.242 0.245 23 11.170 0.361 0.221 1.972 1.982 1.972 1.984 1.970 0.008 0.005 0.007 0.004 0.008 0.228 0.223 0.226 24 11.114 0.446 0.187 1.980 1.985 1.979 1.978 1.975 0.008 0.003 0.002 0.006 0.010 0.202 0.129 0.222 37 11.211 0.294 0.298 1.982 1.979 1.969 1.976 1.973 0.002 0.003 0.006 0.006 0.005 0.229 0.247 0.243 38 11.201 0.383 0.213 1.976 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.004 0.006 0.236 0.226 0.228 39 11.210 0.380 0.226 1.976 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.218 0.230 0.244 40 11.202 0.388 0.209 1.977 1.979 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.225 0.227 41 11.206 0.375 0.228 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.229 0.244 42 11.200 0.385 0.210 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.226 0.227 43 11.224 0.404 0.212 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.214 0.229 0.250 44 11.202 0.356 0.245 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.237 0.213 45 11.200 0.388 0.209 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.222 0.239 46 11.219 0.426 0.201 1.981 1.977 1.970 1.976 1.974 0.006 0.007 0.010 0.008 0.006 0.238 0.226 0.214 47 11.224 0.407 0.211 1.974 1.980 1.977 1.978 1.977 0.005 0.004 0.008 0.006 0.006 0.213 0.228 0.250 48 11.203 0.357 0.244 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.237 0.213 61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.233 0.230 0.232 62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.230 63 11.172 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.175 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.235 0.231 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.176 0.330 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.235 0.232 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.175 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.225 0.229 0.234 69 11.178 0.340 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 71 11.177 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.172 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.234 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.227 0.230 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.184 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 0.230 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 37. Mean atomic displacement = 0.0149 * Maximum dynamic memory allocated = 478 MB siesta: ============================== Begin CG move = 100 ============================== outcoor: Atomic coordinates (fractional): 0.49021790 0.44055734 0.37646842 2 1 O 0.48609510 0.91648936 0.37785509 2 2 O 0.98499791 0.15763622 0.38071517 2 3 O 0.99443892 0.65444897 0.37723921 2 4 O 0.65448246 0.15966146 0.38115780 2 5 O 0.64116794 0.65316536 0.37690358 2 6 O 0.81763511 0.43852796 0.37796450 2 7 O 0.81791812 0.90060086 0.38112843 2 8 O 0.14378902 0.44077910 0.37657273 2 9 O 0.14894240 0.91676161 0.37797739 2 10 O 0.32090824 0.18171086 0.37805910 2 11 O 0.31781835 0.66260441 0.37843907 2 12 O 0.64207637 0.32076091 0.37595556 3 13 Zn 0.65028300 0.83805671 0.36685514 3 14 Zn 0.99358586 0.32027084 0.37688028 3 15 Zn 0.98612276 0.83752675 0.36718002 3 16 Zn 0.31749703 0.34469031 0.36750134 3 17 Zn 0.31761083 0.84680084 0.36747744 3 18 Zn 0.48243547 0.08662539 0.36943997 3 19 Zn 0.68177485 0.51203354 0.34702208 3 20 Zn 0.16044494 0.08651256 0.36961053 3 21 Zn -0.04686743 0.51142719 0.34708454 3 22 Zn 0.81873145 0.07045137 0.37172834 3 23 Zn 0.81780461 0.60611528 0.39374593 3 24 Zn 0.64702707 0.34886833 0.32619358 2 25 O 0.65393270 0.83838646 0.32352670 2 26 O 0.98529523 0.34846061 0.32653871 2 27 O 0.98155301 0.83877784 0.32369486 2 28 O 0.31547870 0.34044716 0.32383223 2 29 O 0.31774911 0.83310293 0.32339286 2 30 O 0.48486385 0.09019589 0.32362964 2 31 O 0.48883129 0.59067330 0.32859780 2 32 O 0.15160314 0.09008679 0.32369299 2 33 O 0.14553043 0.58984828 0.32871828 2 34 O 0.81709646 0.09468892 0.32466052 2 35 O 0.81796824 0.57779003 0.31867223 2 36 O 0.81711696 0.39255317 0.30612700 3 37 Zn 0.81785402 0.93017348 0.30983322 3 38 Zn 0.15362615 0.42083365 0.30921039 3 39 Zn 0.15152327 0.92291727 0.31059300 3 40 Zn 0.47620037 0.42074378 0.30910085 3 41 Zn 0.48394623 0.92277588 0.31041667 3 42 Zn 0.64992180 0.17095639 0.31045607 3 43 Zn 0.65077002 0.68217447 0.30714330 3 44 Zn 0.31776805 0.17072527 0.30948745 3 45 Zn 0.31725719 0.67207100 0.30893512 3 46 Zn 0.98549607 0.17084734 0.31097710 3 47 Zn 0.98542215 0.68244250 0.30730489 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 0.16291387 0.59439584 0.36936858 1 133 Al 0.47165776 0.59424792 0.36911569 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: 101 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -5.7742 D Electric field for dipole correction = -0.000000 0.000000 0.001596 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.5329 -118091.5476 -118091.5477 0.0345 -4.0827 Dipole moment in unit cell = 0.0000 -0.0000 -7.3320 D Electric field for dipole correction = -0.000000 0.000000 0.002027 Ry/Bohr/e siesta: 2 -118091.5642 -118091.4935 -118091.4935 0.0224 -3.9505 Dipole moment in unit cell = 0.0000 -0.0000 -6.4471 D Electric field for dipole correction = -0.000000 0.000000 0.001782 Ry/Bohr/e siesta: 3 -118091.5234 -118091.5299 -118091.5312 0.0196 -4.0244 Dipole moment in unit cell = 0.0000 -0.0000 -6.4655 D Electric field for dipole correction = -0.000000 0.000000 0.001787 Ry/Bohr/e siesta: 4 -118091.5238 -118091.5248 -118091.5249 0.0143 -4.0261 Dipole moment in unit cell = 0.0000 -0.0000 -6.0473 D Electric field for dipole correction = -0.000000 0.000000 0.001671 Ry/Bohr/e siesta: 5 -118091.5244 -118091.5202 -118091.5202 0.0031 -4.0743 Dipole moment in unit cell = 0.0000 -0.0000 -6.1006 D Electric field for dipole correction = -0.000000 0.000000 0.001686 Ry/Bohr/e siesta: 6 -118091.5227 -118091.5196 -118091.5197 0.0014 -4.0610 Dipole moment in unit cell = 0.0000 -0.0000 -6.0870 D Electric field for dipole correction = -0.000000 0.000000 0.001682 Ry/Bohr/e siesta: 7 -118091.5225 -118091.5195 -118091.5195 0.0010 -4.0579 Dipole moment in unit cell = 0.0000 -0.0000 -6.0771 D Electric field for dipole correction = -0.000000 0.000000 0.001680 Ry/Bohr/e siesta: 8 -118091.5226 -118091.5206 -118091.5206 0.0005 -4.0610 Dipole moment in unit cell = 0.0000 -0.0000 -6.0786 D Electric field for dipole correction = -0.000000 0.000000 0.001680 Ry/Bohr/e siesta: E_KS(eV) = -118091.5207 siesta: Atomic forces (eV/Ang): 1 0.013949 0.002574 -0.108656 2 0.007988 0.031551 0.029437 3 0.006703 0.134241 0.044513 4 0.110559 -0.089588 -0.121330 5 0.019160 -0.012432 0.091776 6 -0.123273 0.026797 -0.133820 7 0.040325 0.007395 -0.035226 8 -0.023595 -0.040119 0.003642 9 0.037145 -0.040887 -0.082340 10 0.212061 0.035669 0.046163 11 -0.021240 0.021729 0.042247 12 -0.103322 0.039413 -0.064167 13 -0.106440 0.094782 0.113651 14 0.030441 0.021252 0.041858 15 0.009039 -0.016852 -0.029187 16 -0.211837 0.140665 -0.028363 17 -0.002167 0.017102 -0.042692 18 -0.024671 -0.010835 -0.025262 19 0.012885 0.011942 0.020373 20 0.056881 -0.146728 -0.013880 21 -0.027222 0.043719 -0.013106 22 -0.010872 -0.150153 0.061753 23 -0.047108 -0.101875 0.008459 24 -0.044070 0.079088 -0.183563 25 0.023844 0.086334 0.038261 26 -0.024402 -0.013334 -0.024109 27 0.002631 0.031341 0.007707 28 0.024333 -0.052473 -0.025435 29 0.013573 0.064606 0.059009 30 -0.004455 -0.039399 0.040130 31 -0.087149 -0.032117 0.027875 32 -0.014940 0.001791 0.007466 33 0.030407 -0.016315 0.045109 34 0.009628 0.078135 0.060713 35 0.034747 -0.023779 0.050286 36 -0.024983 -0.008973 0.017940 37 -0.003690 -0.021261 0.062461 38 -0.010728 -0.034486 -0.085971 39 -0.051860 -0.131597 -0.059459 40 -0.025309 -0.050203 0.010521 41 -0.018806 -0.066024 0.051158 42 0.008802 -0.016133 0.035440 43 0.011589 0.034262 -0.017441 44 -0.045488 -0.008962 -0.073954 45 0.021560 0.008283 -0.029729 46 0.053604 -0.014624 0.056289 47 0.009798 0.012257 -0.017702 48 -0.038189 0.018309 -0.115123 49 -0.002115 0.015979 -0.715676 50 -0.005637 -0.075264 0.389672 51 -0.061510 0.315369 0.659414 52 -0.027893 -0.135057 0.486968 53 0.035369 0.307398 0.628196 54 0.034868 -0.137684 0.455546 55 0.063726 0.365620 0.862977 56 -0.092917 -0.168628 0.453557 57 -0.075835 0.361851 0.857340 58 0.092182 -0.181823 0.406927 59 0.011976 0.255016 0.507725 60 -0.003144 -0.333994 1.109949 61 0.007287 0.048602 0.079168 62 -0.003590 0.037982 -0.064239 63 -0.046889 0.008581 0.144486 64 -0.007741 0.001419 -0.315690 65 0.048557 0.002135 0.166726 66 0.021455 -0.002865 -0.310706 67 -0.010445 -0.391766 -0.229039 68 -0.013500 0.378774 -0.055290 69 0.123802 -0.391485 -0.385270 70 0.065118 0.387296 -0.154899 71 -0.117320 -0.366671 -0.389947 72 -0.048992 0.388690 -0.165414 73 -0.002041 0.013392 -0.060215 74 -0.001662 -0.013232 0.203684 75 0.014462 0.015086 -0.071719 76 0.014644 0.005808 0.147538 77 -0.007827 0.014754 -0.083266 78 -0.007334 0.003890 0.135987 79 0.000732 0.093222 0.097989 80 0.002844 -0.090252 0.043748 81 -0.003084 0.097083 0.104746 82 -0.014812 -0.085648 0.047799 83 0.002545 0.094972 0.117665 84 0.013521 -0.087412 0.058976 85 0.007867 -0.038810 0.098662 86 0.019875 0.116171 -0.006383 87 -0.004528 -0.031337 0.113247 88 -0.004921 0.107963 0.005798 89 -0.005457 -0.041652 0.100705 90 -0.017957 0.114756 -0.002136 91 0.007195 -0.054489 -0.172756 92 0.001710 0.024643 -0.100942 93 0.002961 -0.069801 -0.193163 94 0.002596 0.018424 -0.112500 95 -0.010937 -0.056878 -0.182198 96 -0.004826 0.027969 -0.100634 97 0.000836 0.040746 0.149418 98 0.001379 0.002824 0.188169 99 -0.002422 0.042562 0.152447 100 -0.003731 0.002415 0.194198 101 0.002133 0.041679 0.153435 102 0.004043 0.001957 0.195487 103 0.001599 -0.005851 0.052014 104 0.001703 -0.031944 0.013035 105 0.000977 -0.007332 0.044363 106 0.000480 -0.031980 0.009989 107 -0.002254 -0.006252 0.044628 108 -0.000973 -0.031500 0.012830 109 -0.001466 -0.170613 -0.159942 110 -0.002778 -0.164704 -0.189593 111 0.000932 -0.169786 -0.159740 112 0.002397 -0.164336 -0.188916 113 -0.000540 -0.168958 -0.161997 114 -0.000545 -0.163157 -0.193189 115 0.002169 0.045995 -0.210016 116 0.000029 0.091168 -0.204259 117 -0.002584 0.045798 -0.209405 118 -0.001563 0.089469 -0.205578 119 0.000100 0.044218 -0.209361 120 -0.000338 0.088921 -0.202364 121 0.000350 0.073991 -0.344626 122 0.000624 0.058990 -0.336052 123 -0.000082 0.075643 -0.338648 124 0.000188 0.059464 -0.332384 125 -0.000367 0.073391 -0.352632 126 -0.000559 0.057643 -0.347470 127 -0.000004 -0.028810 -0.205312 128 0.000206 -0.031377 -0.206875 129 0.000022 -0.029408 -0.210214 130 -0.000051 -0.031790 -0.209086 131 -0.000003 -0.027707 -0.197017 132 -0.000221 -0.029779 -0.195277 133 -0.046950 -0.010169 -0.055990 134 0.153036 -0.046854 -0.043920 ---------------------------------------- Tot -0.196012 0.356747 -0.103020 ---------------------------------------- Max 1.109949 Res 0.161312 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.212061 constrained Stress-tensor-Voigt (kbar): -20.49 -17.09 -7.01 -0.05 -0.10 0.07 (Free)E + p*V (eV/cell) -118042.3438 Target enthalpy (eV/cell) -118091.5207 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 2.103 0.485 0.033 0.178 0.267 0.111 0.122 0.069 0.169 0.161 0.125 0.104 0.131 0.149 134 2.100 0.483 0.033 0.179 0.266 0.110 0.122 0.069 0.169 0.161 0.126 0.104 0.130 0.148 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.758 1.784 -0.008 1.711 1.843 1.676 -0.086 -0.103 -0.084 0.003 0.004 0.003 0.006 0.009 2 6.798 1.841 -0.030 1.683 1.907 1.671 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.791 1.842 -0.030 1.603 1.925 1.718 -0.062 -0.144 -0.089 0.006 0.006 0.003 0.006 0.007 4 6.753 1.805 -0.019 1.756 1.757 1.697 -0.097 -0.089 -0.082 0.008 0.006 0.005 0.003 0.005 5 6.795 1.842 -0.031 1.608 1.922 1.722 -0.062 -0.145 -0.089 0.006 0.006 0.003 0.006 0.007 6 6.752 1.806 -0.019 1.757 1.754 1.697 -0.098 -0.089 -0.082 0.007 0.006 0.005 0.003 0.005 7 6.775 1.896 -0.056 1.733 1.753 1.734 -0.107 -0.106 -0.107 0.007 0.006 0.006 0.006 0.009 8 6.798 1.862 -0.038 1.679 1.892 1.681 -0.089 -0.145 -0.073 0.007 0.006 0.005 0.006 0.006 9 6.759 1.784 -0.008 1.711 1.843 1.679 -0.087 -0.103 -0.085 0.003 0.004 0.003 0.006 0.009 10 6.799 1.841 -0.030 1.683 1.907 1.672 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.797 1.841 -0.031 1.636 1.931 1.700 -0.072 -0.149 -0.087 0.005 0.006 0.003 0.006 0.007 12 6.805 1.772 -0.008 1.758 1.795 1.711 -0.095 -0.077 -0.077 0.007 0.006 0.004 0.003 0.004 25 6.792 1.885 -0.053 1.731 1.767 1.738 -0.107 -0.110 -0.095 0.008 0.007 0.008 0.007 0.006 26 6.808 1.859 -0.043 1.719 1.771 1.773 -0.091 -0.109 -0.105 0.006 0.008 0.006 0.008 0.007 27 6.796 1.886 -0.054 1.731 1.769 1.741 -0.108 -0.111 -0.095 0.009 0.007 0.008 0.007 0.006 28 6.806 1.859 -0.042 1.718 1.771 1.771 -0.091 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.812 1.859 -0.042 1.755 1.770 1.741 -0.103 -0.109 -0.093 0.007 0.008 0.006 0.008 0.006 30 6.803 1.856 -0.040 1.718 1.778 1.762 -0.093 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.799 1.861 -0.041 1.729 1.780 1.737 -0.095 -0.111 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.755 1.830 -0.027 1.786 1.694 1.733 -0.102 -0.083 -0.104 0.006 0.004 0.007 0.005 0.006 33 6.799 1.861 -0.041 1.729 1.783 1.735 -0.095 -0.111 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.755 1.830 -0.028 1.785 1.693 1.735 -0.102 -0.083 -0.105 0.006 0.004 0.007 0.005 0.006 35 6.786 1.863 -0.041 1.718 1.777 1.729 -0.092 -0.109 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.820 1.890 -0.062 1.800 1.785 1.713 -0.123 -0.111 -0.109 0.007 0.007 0.008 0.006 0.009 49 6.844 1.859 -0.048 1.785 1.748 1.784 -0.110 -0.098 -0.112 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.763 1.760 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.819 1.855 -0.043 1.771 1.740 1.773 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.760 1.762 1.757 -0.103 -0.106 -0.101 0.007 0.007 0.005 0.007 0.006 53 6.820 1.855 -0.043 1.771 1.740 1.774 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.761 1.762 1.758 -0.104 -0.106 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.804 1.856 -0.040 1.745 1.756 1.762 -0.099 -0.108 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.829 1.857 -0.044 1.780 1.746 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.828 1.857 -0.044 1.780 1.744 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.750 1.765 1.762 -0.100 -0.109 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.809 1.857 -0.042 1.775 1.731 1.762 -0.104 -0.102 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.213 0.431 0.226 1.973 1.980 1.971 1.991 1.962 0.010 0.005 0.006 0.002 0.007 0.241 0.209 0.200 14 11.180 0.343 0.243 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.007 0.007 0.205 0.235 0.250 15 11.213 0.438 0.223 1.973 1.980 1.971 1.991 1.962 0.011 0.006 0.005 0.002 0.007 0.240 0.205 0.198 16 11.175 0.337 0.245 1.967 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.205 0.235 0.250 17 11.155 0.346 0.235 1.974 1.979 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.225 0.209 18 11.163 0.327 0.259 1.963 1.982 1.972 1.977 1.970 0.008 0.003 0.008 0.007 0.008 0.197 0.233 0.249 19 11.182 0.356 0.225 1.973 1.982 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.229 0.229 20 11.144 0.055 0.432 1.978 1.978 1.981 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.254 0.242 0.245 21 11.182 0.360 0.224 1.972 1.983 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.232 0.229 0.229 22 11.141 0.054 0.431 1.978 1.978 1.981 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.252 0.242 0.245 23 11.172 0.364 0.220 1.973 1.982 1.972 1.984 1.970 0.008 0.005 0.007 0.004 0.008 0.229 0.224 0.225 24 11.115 0.444 0.189 1.980 1.985 1.979 1.977 1.975 0.008 0.003 0.002 0.006 0.010 0.202 0.131 0.223 37 11.211 0.292 0.299 1.982 1.979 1.969 1.976 1.973 0.002 0.003 0.006 0.006 0.005 0.229 0.247 0.243 38 11.199 0.381 0.214 1.976 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.004 0.005 0.237 0.227 0.227 39 11.206 0.371 0.230 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.230 0.245 40 11.202 0.388 0.209 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.226 0.227 41 11.206 0.374 0.228 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.229 0.244 42 11.201 0.388 0.209 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 43 11.223 0.402 0.212 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.215 0.229 0.250 44 11.202 0.356 0.245 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.237 0.213 45 11.199 0.388 0.209 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.211 0.414 0.206 1.981 1.977 1.970 1.976 1.974 0.006 0.007 0.010 0.008 0.006 0.238 0.226 0.214 47 11.222 0.405 0.210 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.214 0.228 0.249 48 11.202 0.355 0.246 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.237 0.213 61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.233 0.230 0.232 62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.230 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.175 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.231 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.176 0.330 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.235 0.231 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.178 0.339 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.234 71 11.176 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.172 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.234 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.372 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 479 MB siesta: ============================== Begin CG move = 101 ============================== outcoor: Atomic coordinates (fractional): 0.49173157 0.44036205 0.37601840 2 1 O 0.48635859 0.91661864 0.37801220 2 2 O 0.98548097 0.15750497 0.38092157 2 3 O 0.99365435 0.65519528 0.37657443 2 4 O 0.65407548 0.15999209 0.38144046 2 5 O 0.64269736 0.65336660 0.37630941 2 6 O 0.81909284 0.43788923 0.37784443 2 7 O 0.81747731 0.90051362 0.38137334 2 8 O 0.14387599 0.44101172 0.37621426 2 9 O 0.14724670 0.91629958 0.37800466 2 10 O 0.32116413 0.18203097 0.37820678 2 11 O 0.31817298 0.66371617 0.37820892 2 12 O 0.64498989 0.32043879 0.37709287 3 13 Zn 0.64994909 0.83731172 0.36684222 3 14 Zn 0.99266911 0.31927454 0.37758908 3 15 Zn 0.98714226 0.83723262 0.36700572 3 16 Zn 0.31833402 0.34384420 0.36740608 3 17 Zn 0.31751112 0.84730619 0.36759492 3 18 Zn 0.48267809 0.08645394 0.36934392 3 19 Zn 0.68187865 0.51166653 0.34707229 3 20 Zn 0.16066905 0.08574813 0.36956564 3 21 Zn -0.04632575 0.51050405 0.34688479 3 22 Zn 0.81885618 0.07048298 0.37173613 3 23 Zn 0.81875681 0.60603596 0.39306124 3 24 Zn 0.64682789 0.34802391 0.32582736 2 25 O 0.65461666 0.83783906 0.32359209 2 26 O 0.98576417 0.34638546 0.32624425 2 27 O 0.98102309 0.83844282 0.32367118 2 28 O 0.31350286 0.34111847 0.32348884 2 29 O 0.31766837 0.83211904 0.32336185 2 30 O 0.48487581 0.09007157 0.32374392 2 31 O 0.48633083 0.59096229 0.32815308 2 32 O 0.15214562 0.08972837 0.32367368 2 33 O 0.14726057 0.58984219 0.32812736 2 34 O 0.81679858 0.09387517 0.32472629 2 35 O 0.81843572 0.57676173 0.31870288 2 36 O 0.81788447 0.39190781 0.30603332 3 37 Zn 0.81751789 0.93020495 0.30987484 3 38 Zn 0.15267578 0.42231669 0.30931700 3 39 Zn 0.15225057 0.92236095 0.31086289 3 40 Zn 0.47632880 0.42123160 0.30898276 3 41 Zn 0.48364873 0.92323760 0.31059040 3 42 Zn 0.64943625 0.17107036 0.31043625 3 43 Zn 0.65368176 0.68217628 0.30721365 3 44 Zn 0.31716080 0.17082426 0.30950977 3 45 Zn 0.31771896 0.67183637 0.30876051 3 46 Zn 0.98621871 0.17127235 0.31104247 3 47 Zn 0.98553572 0.68259560 0.30736279 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 0.16412552 0.59491551 0.36866854 1 133 Al 0.46991250 0.59475848 0.36846675 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: 102 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -5.2112 D Electric field for dipole correction = -0.000000 0.000000 0.001440 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.4862 -118091.5271 -118091.5271 0.0540 -4.1300 Dipole moment in unit cell = 0.0000 -0.0000 -8.4554 D Electric field for dipole correction = -0.000000 0.000000 0.002337 Ry/Bohr/e siesta: 2 -118091.6128 -118091.3782 -118091.3782 0.0410 -3.8487 Dipole moment in unit cell = 0.0000 -0.0000 -6.4226 D Electric field for dipole correction = -0.000000 0.000000 0.001775 Ry/Bohr/e siesta: 3 -118091.4620 -118091.4887 -118091.5000 0.0327 -4.0203 Dipole moment in unit cell = 0.0000 -0.0000 -6.5230 D Electric field for dipole correction = -0.000000 0.000000 0.001803 Ry/Bohr/e siesta: 4 -118091.4636 -118091.4824 -118091.4824 0.0296 -4.0127 Dipole moment in unit cell = 0.0000 -0.0000 -5.8045 D Electric field for dipole correction = -0.000000 0.000000 0.001604 Ry/Bohr/e siesta: 5 -118091.4630 -118091.4524 -118091.4525 0.0047 -4.1024 Dipole moment in unit cell = 0.0000 -0.0000 -5.8587 D Electric field for dipole correction = -0.000000 0.000000 0.001619 Ry/Bohr/e siesta: 6 -118091.4623 -118091.4512 -118091.4512 0.0048 -4.0966 Dipole moment in unit cell = 0.0000 -0.0000 -5.8605 D Electric field for dipole correction = -0.000000 0.000000 0.001620 Ry/Bohr/e siesta: 7 -118091.4586 -118091.4503 -118091.4503 0.0020 -4.0749 Dipole moment in unit cell = 0.0000 -0.0000 -5.8599 D Electric field for dipole correction = -0.000000 0.000000 0.001620 Ry/Bohr/e siesta: 8 -118091.4586 -118091.4504 -118091.4504 0.0019 -4.0751 Dipole moment in unit cell = 0.0000 -0.0000 -5.8704 D Electric field for dipole correction = -0.000000 0.000000 0.001623 Ry/Bohr/e siesta: 9 -118091.4582 -118091.4530 -118091.4530 0.0007 -4.0773 Dipole moment in unit cell = 0.0000 -0.0000 -5.8682 D Electric field for dipole correction = -0.000000 0.000000 0.001622 Ry/Bohr/e siesta: 10 -118091.4583 -118091.4549 -118091.4549 0.0003 -4.0782 Dipole moment in unit cell = 0.0000 -0.0000 -5.8731 D Electric field for dipole correction = -0.000000 0.000000 0.001623 Ry/Bohr/e siesta: E_KS(eV) = -118091.4557 siesta: Atomic forces (eV/Ang): 1 0.016422 0.189991 -0.086966 2 -0.051186 0.010241 -0.005414 3 -0.031082 -0.091358 0.057314 4 0.476683 -0.258789 -0.225894 5 0.110218 -0.305382 0.152648 6 -0.491420 -0.129832 -0.191782 7 -0.026231 -0.024704 0.046553 8 0.125895 -0.090263 -0.109324 9 -0.010165 0.040187 -0.105656 10 0.621342 0.134594 0.104961 11 -0.068466 -0.181477 0.027071 12 -0.287385 -0.000132 -0.008603 13 -0.190238 0.435435 -0.068902 14 0.171729 0.216532 0.062820 15 0.187899 0.444312 0.069156 16 -0.758728 0.186297 0.008243 17 -0.105370 0.115076 -0.142448 18 -0.055240 0.012050 -0.053059 19 -0.015424 0.095265 0.049227 20 -0.070188 -0.338855 -0.103683 21 0.006951 0.195439 0.013585 22 0.004883 -0.348624 0.175379 23 -0.100652 -0.171152 0.018846 24 -0.159207 0.160544 -0.124535 25 0.075063 0.228800 0.134023 26 -0.142204 0.066391 -0.024331 27 -0.050927 0.241166 0.129866 28 0.080784 0.012231 -0.016344 29 0.284111 -0.018557 0.210018 30 0.047405 0.077992 0.143769 31 -0.153609 0.005034 0.039630 32 0.168877 0.016487 0.176633 33 -0.038273 -0.065095 0.124841 34 -0.087766 0.181907 0.293472 35 0.108021 0.105046 0.051377 36 -0.004687 0.019319 0.012992 37 -0.169081 -0.011077 0.072404 38 0.045428 -0.039249 -0.147491 39 -0.019902 -0.432972 -0.290204 40 -0.160094 0.008557 -0.112679 41 -0.113658 -0.231659 0.124583 42 0.083646 -0.177607 -0.003800 43 0.123370 0.019251 -0.026878 44 -0.341620 -0.063962 -0.170461 45 0.161252 0.060076 -0.077768 46 0.021080 0.029184 -0.041586 47 -0.144452 -0.167201 -0.036613 48 -0.048173 -0.027868 -0.239189 49 -0.001886 0.038919 -0.775809 50 -0.011894 -0.082892 0.408819 51 -0.078107 0.331235 0.653786 52 -0.025166 -0.140512 0.549267 53 0.036739 0.311539 0.566186 54 0.038135 -0.132227 0.519274 55 0.059459 0.354317 0.867232 56 -0.071649 -0.170071 0.501500 57 -0.077373 0.353070 0.870162 58 0.080313 -0.181017 0.452742 59 0.019166 0.243350 0.523191 60 -0.002882 -0.326488 1.050458 61 0.014079 0.049811 0.082671 62 -0.001230 0.028977 -0.084390 63 -0.050241 0.006984 0.137746 64 -0.010267 -0.001008 -0.311594 65 0.044630 -0.006834 0.169128 66 0.026747 -0.020952 -0.313869 67 -0.024591 -0.381100 -0.209340 68 -0.020751 0.381169 -0.055100 69 0.144026 -0.386481 -0.384831 70 0.074976 0.397949 -0.150886 71 -0.121816 -0.361300 -0.383727 72 -0.054026 0.392190 -0.165746 73 -0.003170 0.012772 -0.059391 74 -0.002090 -0.012321 0.204448 75 0.015295 0.015099 -0.070991 76 0.016472 0.007716 0.148973 77 -0.007552 0.015154 -0.085031 78 -0.007613 0.007760 0.132365 79 0.002359 0.091693 0.095295 80 0.004751 -0.090143 0.041477 81 -0.005380 0.095377 0.099732 82 -0.016416 -0.086168 0.048139 83 0.002853 0.093997 0.118505 84 0.012942 -0.087943 0.061286 85 0.008926 -0.036839 0.099516 86 0.021583 0.114838 -0.006942 87 -0.005607 -0.030143 0.113223 88 -0.006731 0.107776 0.006144 89 -0.005434 -0.041193 0.099906 90 -0.017934 0.113703 -0.003215 91 0.006498 -0.054596 -0.169336 92 0.002647 0.025071 -0.099627 93 0.005007 -0.070931 -0.192593 94 0.003388 0.018614 -0.113006 95 -0.012239 -0.057708 -0.181415 96 -0.006556 0.027799 -0.100976 97 0.001139 0.040350 0.148829 98 0.001819 0.002917 0.187498 99 -0.002669 0.041958 0.151770 100 -0.004141 0.002807 0.193689 101 0.002099 0.041421 0.153602 102 0.004060 0.002272 0.195716 103 0.001178 -0.005632 0.051529 104 0.001490 -0.031998 0.013473 105 0.001277 -0.007172 0.044221 106 0.000810 -0.031950 0.010102 107 -0.002145 -0.006184 0.043623 108 -0.001112 -0.031597 0.012659 109 -0.001754 -0.170400 -0.159904 110 -0.003086 -0.164771 -0.189451 111 0.000884 -0.169588 -0.159479 112 0.002409 -0.164656 -0.188418 113 -0.000206 -0.168570 -0.161933 114 -0.000237 -0.163376 -0.193046 115 0.002404 0.046154 -0.209518 116 0.000295 0.090854 -0.204142 117 -0.002489 0.046027 -0.209354 118 -0.001644 0.089306 -0.205718 119 -0.000225 0.044355 -0.208978 120 -0.000518 0.088665 -0.202116 121 0.000417 0.073914 -0.344797 122 0.000721 0.059034 -0.336232 123 -0.000188 0.075514 -0.338859 124 0.000094 0.059560 -0.332588 125 -0.000350 0.073265 -0.352899 126 -0.000569 0.057736 -0.347722 127 0.000006 -0.028775 -0.205075 128 0.000218 -0.031337 -0.206643 129 0.000011 -0.029381 -0.209985 130 -0.000067 -0.031741 -0.208852 131 -0.000002 -0.027692 -0.196793 132 -0.000217 -0.029751 -0.195048 133 -0.328690 -0.080000 0.055275 134 0.717152 -0.250870 -0.027787 ---------------------------------------- Tot -0.593805 0.320269 0.255804 ---------------------------------------- Max 1.050458 Res 0.194289 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.758728 constrained Stress-tensor-Voigt (kbar): -20.13 -17.40 -7.09 -0.04 -0.17 -0.01 (Free)E + p*V (eV/cell) -118042.2539 Target enthalpy (eV/cell) -118091.4557 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 2.114 0.494 0.032 0.178 0.266 0.111 0.123 0.069 0.171 0.160 0.126 0.106 0.130 0.148 134 2.107 0.491 0.032 0.179 0.265 0.109 0.123 0.070 0.169 0.158 0.126 0.106 0.131 0.146 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.751 1.784 -0.007 1.705 1.842 1.674 -0.084 -0.103 -0.085 0.003 0.004 0.003 0.006 0.009 2 6.796 1.842 -0.030 1.683 1.906 1.670 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.791 1.842 -0.030 1.601 1.924 1.720 -0.061 -0.144 -0.090 0.006 0.006 0.003 0.006 0.007 4 6.752 1.805 -0.019 1.754 1.760 1.693 -0.098 -0.090 -0.080 0.008 0.006 0.005 0.003 0.005 5 6.795 1.842 -0.031 1.604 1.921 1.725 -0.060 -0.144 -0.090 0.006 0.006 0.003 0.006 0.008 6 6.748 1.807 -0.019 1.755 1.757 1.689 -0.099 -0.090 -0.079 0.008 0.006 0.005 0.003 0.005 7 6.781 1.895 -0.057 1.734 1.761 1.737 -0.108 -0.107 -0.108 0.007 0.007 0.006 0.006 0.009 8 6.793 1.863 -0.038 1.675 1.889 1.681 -0.088 -0.144 -0.074 0.007 0.006 0.005 0.006 0.005 9 6.752 1.784 -0.007 1.706 1.839 1.677 -0.085 -0.102 -0.085 0.003 0.004 0.003 0.006 0.009 10 6.801 1.841 -0.030 1.685 1.907 1.671 -0.087 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.796 1.842 -0.031 1.633 1.931 1.702 -0.071 -0.149 -0.088 0.005 0.006 0.003 0.006 0.007 12 6.809 1.778 -0.011 1.759 1.795 1.713 -0.096 -0.077 -0.076 0.007 0.006 0.004 0.003 0.004 25 6.788 1.885 -0.052 1.725 1.773 1.733 -0.106 -0.110 -0.094 0.008 0.006 0.008 0.006 0.006 26 6.808 1.859 -0.043 1.717 1.771 1.775 -0.091 -0.109 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.796 1.886 -0.054 1.724 1.776 1.742 -0.107 -0.111 -0.095 0.009 0.007 0.008 0.007 0.006 28 6.808 1.859 -0.043 1.718 1.773 1.773 -0.091 -0.109 -0.106 0.006 0.008 0.006 0.008 0.007 29 6.813 1.858 -0.042 1.754 1.773 1.741 -0.103 -0.109 -0.094 0.007 0.008 0.006 0.007 0.006 30 6.805 1.855 -0.040 1.721 1.780 1.762 -0.093 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.800 1.861 -0.042 1.729 1.780 1.740 -0.095 -0.111 -0.095 0.006 0.007 0.006 0.007 0.006 32 6.757 1.827 -0.026 1.787 1.694 1.735 -0.102 -0.083 -0.105 0.006 0.004 0.007 0.005 0.006 33 6.802 1.860 -0.042 1.730 1.785 1.737 -0.095 -0.112 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.761 1.829 -0.028 1.785 1.696 1.741 -0.103 -0.083 -0.107 0.007 0.004 0.007 0.005 0.006 35 6.785 1.863 -0.040 1.718 1.774 1.731 -0.092 -0.109 -0.091 0.006 0.007 0.006 0.007 0.006 36 6.822 1.891 -0.063 1.801 1.788 1.711 -0.124 -0.112 -0.109 0.007 0.007 0.008 0.006 0.009 49 6.845 1.859 -0.048 1.785 1.749 1.784 -0.110 -0.098 -0.112 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.763 1.760 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.819 1.855 -0.042 1.769 1.742 1.772 -0.104 -0.101 -0.106 0.007 0.007 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.759 1.762 1.756 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 53 6.822 1.855 -0.043 1.771 1.742 1.774 -0.105 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.816 1.855 -0.041 1.760 1.761 1.758 -0.103 -0.106 -0.102 0.007 0.007 0.006 0.007 0.006 55 6.805 1.856 -0.040 1.745 1.756 1.762 -0.099 -0.108 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.828 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.855 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.828 1.857 -0.044 1.780 1.744 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.750 1.765 1.761 -0.100 -0.109 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.811 1.856 -0.042 1.776 1.733 1.763 -0.105 -0.102 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.775 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.213 0.434 0.225 1.974 1.980 1.970 1.991 1.961 0.011 0.006 0.005 0.002 0.007 0.239 0.207 0.199 14 11.181 0.342 0.243 1.967 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.206 0.235 0.251 15 11.211 0.439 0.223 1.974 1.981 1.970 1.992 1.961 0.011 0.006 0.005 0.002 0.007 0.239 0.204 0.198 16 11.173 0.331 0.248 1.966 1.980 1.974 1.977 1.972 0.007 0.004 0.008 0.006 0.007 0.206 0.236 0.250 17 11.159 0.352 0.232 1.974 1.978 1.974 1.984 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.226 0.209 18 11.167 0.330 0.258 1.963 1.983 1.972 1.977 1.970 0.008 0.003 0.008 0.007 0.008 0.198 0.232 0.249 19 11.182 0.355 0.224 1.973 1.982 1.974 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.230 0.229 20 11.143 0.055 0.431 1.978 1.978 1.981 1.976 1.977 0.005 0.007 0.004 0.006 0.005 0.255 0.241 0.244 21 11.184 0.361 0.223 1.972 1.982 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.232 0.228 0.229 22 11.140 0.049 0.434 1.978 1.979 1.981 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.254 0.243 0.245 23 11.176 0.369 0.217 1.973 1.982 1.973 1.984 1.970 0.008 0.005 0.007 0.004 0.008 0.230 0.224 0.224 24 11.116 0.441 0.191 1.979 1.986 1.978 1.977 1.975 0.008 0.003 0.002 0.006 0.010 0.203 0.133 0.223 37 11.211 0.289 0.301 1.982 1.979 1.969 1.976 1.973 0.002 0.003 0.005 0.006 0.005 0.228 0.248 0.245 38 11.197 0.378 0.215 1.976 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.004 0.005 0.237 0.227 0.226 39 11.199 0.356 0.238 1.975 1.978 1.973 1.978 1.979 0.004 0.006 0.008 0.005 0.005 0.220 0.230 0.245 40 11.203 0.389 0.209 1.976 1.980 1.976 1.981 1.975 0.006 0.005 0.007 0.004 0.006 0.236 0.226 0.227 41 11.204 0.372 0.229 1.975 1.979 1.973 1.978 1.979 0.004 0.006 0.008 0.006 0.005 0.218 0.229 0.245 42 11.203 0.393 0.206 1.977 1.980 1.976 1.981 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.226 43 11.221 0.401 0.211 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.216 0.229 0.249 44 11.202 0.356 0.246 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.239 0.237 0.212 45 11.197 0.388 0.209 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.236 46 11.198 0.392 0.216 1.980 1.977 1.970 1.975 1.974 0.006 0.007 0.010 0.007 0.006 0.238 0.225 0.214 47 11.219 0.403 0.210 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.214 0.228 0.248 48 11.201 0.352 0.248 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.237 0.213 61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.233 0.230 0.232 62 11.149 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.230 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.231 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.176 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.235 0.231 67 11.171 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.230 0.223 68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.178 0.339 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.178 0.343 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.234 71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.177 0.342 0.232 1.976 1.980 1.974 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 481 MB siesta: ============================== Begin CG move = 102 ============================== outcoor: Atomic coordinates (fractional): 0.49028297 0.44054894 0.37644908 2 1 O 0.48610643 0.91649492 0.37786184 2 2 O 0.98501867 0.15763058 0.38072405 2 3 O 0.99440519 0.65448105 0.37721063 2 4 O 0.65446497 0.15967568 0.38116995 2 5 O 0.64123369 0.65317402 0.37687803 2 6 O 0.81769777 0.43850050 0.37795933 2 7 O 0.81789917 0.90059711 0.38113896 2 8 O 0.14379276 0.44078910 0.37655732 2 9 O 0.14886951 0.91674175 0.37797856 2 10 O 0.32091924 0.18172462 0.37806545 2 11 O 0.31783360 0.66265221 0.37842918 2 12 O 0.64220162 0.32074707 0.37600445 3 13 Zn 0.65026864 0.83802468 0.36685458 3 14 Zn 0.99354645 0.32022801 0.37691075 3 15 Zn 0.98616658 0.83751410 0.36717253 3 16 Zn 0.31753301 0.34465394 0.36749724 3 17 Zn 0.31760655 0.84682257 0.36748249 3 18 Zn 0.48244590 0.08661802 0.36943584 3 19 Zn 0.68177931 0.51201776 0.34702424 3 20 Zn 0.16045457 0.08647969 0.36960860 3 21 Zn -0.04684414 0.51138751 0.34707595 3 22 Zn 0.81873681 0.07045273 0.37172868 3 23 Zn 0.81784554 0.60611187 0.39371650 3 24 Zn 0.64701850 0.34883203 0.32617784 2 25 O 0.65396210 0.83836293 0.32352951 2 26 O 0.98531539 0.34837140 0.32652606 2 27 O 0.98153023 0.83876343 0.32369384 2 28 O 0.31539376 0.34047602 0.32381746 2 29 O 0.31774564 0.83306063 0.32339153 2 30 O 0.48486436 0.09019054 0.32363455 2 31 O 0.48872380 0.59068572 0.32857868 2 32 O 0.15162646 0.09007138 0.32369216 2 33 O 0.14560481 0.58984801 0.32869287 2 34 O 0.81708365 0.09465394 0.32466334 2 35 O 0.81798834 0.57774583 0.31867355 2 36 O 0.81714996 0.39252543 0.30612297 3 37 Zn 0.81783957 0.93017484 0.30983501 3 38 Zn 0.15358529 0.42089741 0.30921497 3 39 Zn 0.15155454 0.92289335 0.31060460 3 40 Zn 0.47620589 0.42076475 0.30909577 3 41 Zn 0.48393344 0.92279573 0.31042413 3 42 Zn 0.64990093 0.17096129 0.31045522 3 43 Zn 0.65089519 0.68217455 0.30714632 3 44 Zn 0.31774194 0.17072953 0.30948841 3 45 Zn 0.31727704 0.67206091 0.30892762 3 46 Zn 0.98552714 0.17086561 0.31097992 3 47 Zn 0.98542703 0.68244908 0.30730738 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 0.16296596 0.59441818 0.36933848 1 133 Al 0.47158273 0.59426987 0.36908779 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: 103 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.3994 D Electric field for dipole correction = -0.000000 0.000000 0.001769 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.5356 -118091.4355 -118091.4355 0.0363 -4.0445 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: 2 -118091.6215 -118091.5030 -118091.5031 0.0230 -4.1854 Dipole moment in unit cell = 0.0000 -0.0000 -5.5510 D Electric field for dipole correction = -0.000000 0.000000 0.001534 Ry/Bohr/e siesta: 3 -118091.5386 -118091.4826 -118091.4826 0.0166 -4.1114 Dipole moment in unit cell = 0.0000 -0.0000 -5.7194 D Electric field for dipole correction = -0.000000 0.000000 0.001581 Ry/Bohr/e siesta: 4 -118091.5314 -118091.4846 -118091.4846 0.0156 -4.0934 Dipole moment in unit cell = 0.0000 -0.0000 -6.1491 D Electric field for dipole correction = -0.000000 0.000000 0.001700 Ry/Bohr/e siesta: 5 -118091.5253 -118091.5062 -118091.5062 0.0043 -4.0398 Dipole moment in unit cell = 0.0000 -0.0000 -6.0849 D Electric field for dipole correction = -0.000000 0.000000 0.001682 Ry/Bohr/e siesta: 6 -118091.5230 -118091.5131 -118091.5131 0.0017 -4.0585 Dipole moment in unit cell = 0.0000 -0.0000 -6.0372 D Electric field for dipole correction = -0.000000 0.000000 0.001669 Ry/Bohr/e siesta: 7 -118091.5232 -118091.5159 -118091.5160 0.0014 -4.0681 Dipole moment in unit cell = 0.0000 -0.0000 -6.0797 D Electric field for dipole correction = -0.000000 0.000000 0.001680 Ry/Bohr/e siesta: 8 -118091.5226 -118091.5185 -118091.5185 0.0006 -4.0610 Dipole moment in unit cell = 0.0000 -0.0000 -6.0793 D Electric field for dipole correction = -0.000000 0.000000 0.001680 Ry/Bohr/e siesta: 9 -118091.5226 -118091.5187 -118091.5187 0.0006 -4.0610 Dipole moment in unit cell = 0.0000 -0.0000 -6.0707 D Electric field for dipole correction = -0.000000 0.000000 0.001678 Ry/Bohr/e siesta: 10 -118091.5228 -118091.5209 -118091.5209 0.0002 -4.0612 Dipole moment in unit cell = 0.0000 -0.0000 -6.0713 D Electric field for dipole correction = -0.000000 0.000000 0.001678 Ry/Bohr/e siesta: E_KS(eV) = -118091.5212 siesta: Atomic forces (eV/Ang): 1 0.013911 0.012169 -0.106565 2 0.005993 0.030585 0.027806 3 0.004702 0.123809 0.045057 4 0.126488 -0.097425 -0.126384 5 0.024757 -0.026927 0.095586 6 -0.139934 0.020691 -0.136734 7 0.037489 0.008116 -0.031171 8 -0.015297 -0.044581 -0.003781 9 0.035379 -0.038484 -0.082272 10 0.231888 0.039589 0.048214 11 -0.023162 0.010783 0.040605 12 -0.111519 0.038045 -0.064696 13 -0.118492 0.111746 0.084884 14 0.036519 0.033502 0.043736 15 0.018549 0.001281 -0.025156 16 -0.240227 0.144999 -0.025915 17 -0.008644 0.025398 -0.047182 18 -0.027063 -0.009166 -0.027062 19 0.009238 0.016778 0.022762 20 0.051862 -0.157689 -0.017149 21 -0.025736 0.050761 -0.011194 22 -0.014213 -0.161385 0.068154 23 -0.052925 -0.107038 0.008866 24 -0.049950 0.081140 -0.189627 25 0.027035 0.091546 0.044221 26 -0.029354 -0.009548 -0.024468 27 0.001602 0.042238 0.014307 28 0.027619 -0.049426 -0.024833 29 0.026628 0.062631 0.064207 30 -0.002113 -0.037092 0.044131 31 -0.090133 -0.029261 0.028112 32 -0.006185 0.004905 0.013657 33 0.026322 -0.017033 0.048568 34 0.006219 0.083423 0.068113 35 0.038757 -0.016017 0.048748 36 -0.023375 -0.006411 0.017752 37 -0.016781 -0.015239 0.064420 38 -0.008645 -0.035124 -0.088739 39 -0.052394 -0.147716 -0.071780 40 -0.030800 -0.048961 0.007744 41 -0.024511 -0.073784 0.054609 42 0.011399 -0.026088 0.035073 43 0.016100 0.033760 -0.017403 44 -0.069819 -0.010554 -0.077828 45 0.027709 0.008548 -0.032240 46 0.052571 -0.013086 0.051645 47 0.003253 0.003471 -0.017866 48 -0.038866 0.015827 -0.121138 49 -0.001714 0.016228 -0.718000 50 -0.006012 -0.075576 0.391050 51 -0.061527 0.316724 0.662159 52 -0.027787 -0.135822 0.490738 53 0.034366 0.308436 0.626431 54 0.035076 -0.137965 0.458889 55 0.063675 0.365372 0.863414 56 -0.092199 -0.168702 0.456729 57 -0.075466 0.361885 0.858825 58 0.092288 -0.181652 0.410412 59 0.011729 0.255424 0.509088 60 -0.003054 -0.334805 1.109582 61 0.007480 0.048539 0.079152 62 -0.003489 0.037476 -0.065579 63 -0.046908 0.008473 0.143951 64 -0.007683 0.001301 -0.316296 65 0.048379 0.001600 0.166485 66 0.021373 -0.003535 -0.311871 67 -0.010879 -0.391552 -0.228788 68 -0.013768 0.379075 -0.055810 69 0.124342 -0.391163 -0.385833 70 0.065400 0.387856 -0.155069 71 -0.117371 -0.366434 -0.389753 72 -0.049106 0.389039 -0.165805 73 -0.002065 0.013293 -0.060321 74 -0.001849 -0.013144 0.203321 75 0.014531 0.015024 -0.071875 76 0.014776 0.005916 0.147455 77 -0.007856 0.014767 -0.083447 78 -0.007254 0.004069 0.135395 79 0.000788 0.093128 0.097779 80 0.002998 -0.090091 0.043406 81 -0.003201 0.096815 0.104151 82 -0.014826 -0.085539 0.047686 83 0.002565 0.094885 0.117513 84 0.013365 -0.087412 0.058991 85 0.007951 -0.038654 0.098824 86 0.019970 0.116080 -0.006211 87 -0.004589 -0.031256 0.113307 88 -0.005048 0.107927 0.006045 89 -0.005478 -0.041579 0.100768 90 -0.017924 0.114688 -0.002084 91 0.007163 -0.054481 -0.172420 92 0.001769 0.024630 -0.100840 93 0.003087 -0.069849 -0.193019 94 0.002646 0.018408 -0.112483 95 -0.011016 -0.056923 -0.182080 96 -0.004938 0.027939 -0.100607 97 0.000864 0.040683 0.149274 98 0.001396 0.002857 0.188032 99 -0.002456 0.042490 0.152309 100 -0.003776 0.002450 0.194094 101 0.002133 0.041623 0.153349 102 0.004063 0.001978 0.195438 103 0.001577 -0.005847 0.051914 104 0.001696 -0.031933 0.013001 105 0.001018 -0.007350 0.044251 106 0.000509 -0.031965 0.009921 107 -0.002262 -0.006246 0.044465 108 -0.000993 -0.031480 0.012743 109 -0.001490 -0.170561 -0.159854 110 -0.002796 -0.164667 -0.189456 111 0.000935 -0.169730 -0.159623 112 0.002395 -0.164313 -0.188779 113 -0.000519 -0.168897 -0.161915 114 -0.000524 -0.163138 -0.193106 115 0.002181 0.045964 -0.209906 116 0.000049 0.091121 -0.204192 117 -0.002572 0.045777 -0.209312 118 -0.001568 0.089437 -0.205531 119 0.000077 0.044186 -0.209234 120 -0.000352 0.088884 -0.202288 121 0.000356 0.074004 -0.344556 122 0.000634 0.058994 -0.335967 123 -0.000077 0.075653 -0.338579 124 0.000184 0.059479 -0.332301 125 -0.000371 0.073392 -0.352568 126 -0.000572 0.057648 -0.347393 127 -0.000002 -0.028818 -0.205406 128 0.000206 -0.031391 -0.206968 129 0.000020 -0.029421 -0.210311 130 -0.000054 -0.031802 -0.209180 131 -0.000002 -0.027718 -0.197114 132 -0.000218 -0.029794 -0.195372 133 -0.058092 -0.013988 -0.050752 134 0.178597 -0.055387 -0.043946 ---------------------------------------- Tot -0.245244 0.358744 -0.111667 ---------------------------------------- Max 1.109582 Res 0.162102 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.240227 constrained Stress-tensor-Voigt (kbar): -20.46 -17.10 -7.01 -0.05 -0.10 0.06 (Free)E + p*V (eV/cell) -118042.3654 Target enthalpy (eV/cell) -118091.5212 mulliken: Mulliken Atomic and Orbital Populations: Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.103 0.485 0.033 0.178 0.267 0.111 0.122 0.069 0.169 0.161 0.125 0.104 0.131 0.149 134 2.100 0.483 0.033 0.179 0.266 0.110 0.122 0.069 0.169 0.161 0.126 0.104 0.131 0.148 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.757 1.784 -0.008 1.711 1.843 1.676 -0.086 -0.103 -0.084 0.003 0.004 0.003 0.006 0.009 2 6.798 1.841 -0.030 1.683 1.907 1.671 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.791 1.842 -0.030 1.603 1.925 1.718 -0.062 -0.144 -0.089 0.006 0.006 0.003 0.006 0.007 4 6.753 1.805 -0.019 1.756 1.757 1.697 -0.097 -0.089 -0.082 0.008 0.006 0.005 0.003 0.005 5 6.795 1.842 -0.031 1.608 1.922 1.722 -0.062 -0.145 -0.090 0.006 0.006 0.003 0.006 0.007 6 6.752 1.806 -0.019 1.757 1.754 1.696 -0.098 -0.089 -0.082 0.007 0.006 0.005 0.003 0.005 7 6.776 1.896 -0.056 1.733 1.754 1.735 -0.107 -0.106 -0.107 0.007 0.006 0.006 0.006 0.009 8 6.798 1.862 -0.038 1.679 1.892 1.680 -0.089 -0.145 -0.073 0.007 0.006 0.005 0.006 0.006 9 6.759 1.784 -0.008 1.711 1.843 1.679 -0.086 -0.103 -0.085 0.003 0.004 0.003 0.006 0.009 10 6.799 1.841 -0.030 1.683 1.907 1.672 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.797 1.841 -0.031 1.636 1.931 1.700 -0.072 -0.149 -0.087 0.005 0.006 0.003 0.006 0.007 12 6.805 1.772 -0.008 1.759 1.795 1.712 -0.095 -0.077 -0.077 0.007 0.006 0.004 0.003 0.004 25 6.792 1.885 -0.053 1.731 1.767 1.738 -0.107 -0.110 -0.095 0.008 0.007 0.008 0.007 0.006 26 6.808 1.859 -0.043 1.719 1.771 1.773 -0.091 -0.109 -0.105 0.006 0.008 0.006 0.008 0.007 27 6.796 1.886 -0.054 1.731 1.770 1.741 -0.108 -0.111 -0.095 0.009 0.007 0.008 0.007 0.006 28 6.806 1.859 -0.042 1.718 1.771 1.772 -0.091 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.812 1.858 -0.042 1.755 1.770 1.741 -0.103 -0.109 -0.093 0.007 0.008 0.006 0.008 0.006 30 6.803 1.856 -0.040 1.718 1.778 1.762 -0.093 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.799 1.861 -0.041 1.729 1.781 1.737 -0.095 -0.111 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.755 1.830 -0.027 1.786 1.694 1.733 -0.102 -0.083 -0.104 0.006 0.004 0.007 0.005 0.006 33 6.800 1.861 -0.041 1.729 1.783 1.735 -0.095 -0.111 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.756 1.830 -0.028 1.785 1.693 1.736 -0.102 -0.083 -0.105 0.006 0.004 0.007 0.005 0.006 35 6.786 1.863 -0.040 1.718 1.776 1.729 -0.092 -0.109 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.820 1.890 -0.062 1.801 1.785 1.713 -0.123 -0.112 -0.109 0.007 0.007 0.008 0.006 0.009 49 6.844 1.859 -0.048 1.785 1.749 1.784 -0.110 -0.098 -0.112 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.763 1.760 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.819 1.855 -0.042 1.770 1.740 1.773 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.760 1.762 1.757 -0.103 -0.106 -0.101 0.007 0.007 0.005 0.007 0.006 53 6.821 1.855 -0.043 1.771 1.740 1.774 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.761 1.762 1.758 -0.104 -0.106 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.804 1.856 -0.040 1.745 1.756 1.762 -0.099 -0.108 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.829 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.828 1.857 -0.044 1.780 1.744 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.750 1.765 1.762 -0.100 -0.109 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.809 1.857 -0.042 1.775 1.731 1.762 -0.104 -0.102 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.213 0.431 0.226 1.973 1.980 1.971 1.991 1.962 0.010 0.005 0.006 0.002 0.007 0.241 0.209 0.200 14 11.180 0.343 0.243 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.007 0.007 0.205 0.235 0.250 15 11.213 0.438 0.223 1.973 1.980 1.971 1.991 1.962 0.011 0.006 0.005 0.002 0.007 0.240 0.205 0.198 16 11.175 0.337 0.245 1.967 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.206 0.235 0.250 17 11.155 0.346 0.235 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.225 0.209 18 11.163 0.327 0.259 1.963 1.982 1.972 1.977 1.970 0.008 0.003 0.008 0.007 0.008 0.197 0.233 0.249 19 11.182 0.356 0.225 1.973 1.982 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.229 0.229 20 11.144 0.055 0.432 1.978 1.978 1.981 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.254 0.242 0.245 21 11.183 0.360 0.224 1.972 1.983 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.232 0.229 0.229 22 11.141 0.054 0.431 1.978 1.979 1.981 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.242 0.245 23 11.172 0.364 0.219 1.973 1.982 1.972 1.984 1.970 0.008 0.005 0.007 0.004 0.008 0.229 0.224 0.225 24 11.115 0.444 0.189 1.980 1.985 1.979 1.977 1.975 0.008 0.003 0.002 0.006 0.010 0.202 0.131 0.223 37 11.211 0.292 0.299 1.982 1.979 1.969 1.976 1.973 0.002 0.003 0.006 0.006 0.005 0.229 0.247 0.243 38 11.199 0.381 0.214 1.976 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.004 0.005 0.237 0.227 0.227 39 11.206 0.370 0.231 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.230 0.245 40 11.202 0.388 0.209 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.237 0.226 0.227 41 11.205 0.374 0.228 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.229 0.244 42 11.202 0.388 0.209 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 43 11.223 0.402 0.212 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.215 0.229 0.250 44 11.202 0.356 0.245 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.237 0.213 45 11.199 0.388 0.209 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.210 0.413 0.207 1.981 1.977 1.970 1.976 1.974 0.006 0.007 0.010 0.007 0.006 0.238 0.226 0.214 47 11.222 0.405 0.210 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.214 0.228 0.249 48 11.202 0.355 0.246 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.241 0.237 0.213 61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.233 0.230 0.232 62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.230 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.175 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.231 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.176 0.330 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.235 0.231 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.178 0.339 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.178 0.343 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.234 71 11.176 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.172 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.234 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.372 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 38. Mean atomic displacement = 0.0159 * Maximum dynamic memory allocated = 482 MB siesta: ============================== Begin CG move = 103 ============================== outcoor: Atomic coordinates (fractional): 0.49117607 0.44053190 0.37604519 2 1 O 0.48629033 0.91677261 0.37798775 2 2 O 0.98530578 0.15841635 0.38090315 2 3 O 0.99500666 0.65419509 0.37666388 2 4 O 0.65445170 0.15966092 0.38146969 2 5 O 0.64091016 0.65342068 0.37635114 2 6 O 0.81874967 0.43822632 0.37784717 2 7 O 0.81754955 0.90024465 0.38125946 2 8 O 0.14411937 0.44064400 0.37623979 2 9 O 0.14983914 0.91677589 0.37807016 2 10 O 0.32086711 0.18196442 0.37820705 2 11 O 0.31712908 0.66348913 0.37820623 2 12 O 0.64276418 0.32135102 0.37672873 3 13 Zn 0.65038679 0.83787061 0.36691820 3 14 Zn 0.99322029 0.31972189 0.37723667 3 15 Zn 0.98478106 0.83836178 0.36704079 3 16 Zn 0.31789681 0.34439172 0.36737217 3 17 Zn 0.31733955 0.84702056 0.36749971 3 18 Zn 0.48264484 0.08664508 0.36942278 3 19 Zn 0.68224584 0.51074087 0.34702262 3 20 Zn 0.16036553 0.08643457 0.36956741 3 21 Zn -0.04667732 0.50979769 0.34708226 3 22 Zn 0.81837995 0.06973109 0.37174695 3 23 Zn 0.81794004 0.60663030 0.39305780 3 24 Zn 0.64713079 0.34902675 0.32605963 2 25 O 0.65408193 0.83801417 0.32352398 2 26 O 0.98557052 0.34759005 0.32639686 2 27 O 0.98147621 0.83824951 0.32364168 2 28 O 0.31458451 0.34125481 0.32374319 2 29 O 0.31768709 0.83229636 0.32344644 2 30 O 0.48415299 0.08992455 0.32373881 2 31 O 0.48738216 0.59086891 0.32837078 2 32 O 0.15211640 0.08976870 0.32376025 2 33 O 0.14654857 0.59042003 0.32849693 2 34 O 0.81723823 0.09412291 0.32477570 2 35 O 0.81804387 0.57717013 0.31871793 2 36 O 0.81741305 0.39208680 0.30617810 3 37 Zn 0.81759701 0.92994893 0.30971388 3 38 Zn 0.15267697 0.42064550 0.30915470 3 39 Zn 0.15168524 0.92226824 0.31075655 3 40 Zn 0.47607714 0.42050818 0.30912252 3 41 Zn 0.48387042 0.92285451 0.31057031 3 42 Zn 0.64977814 0.17125296 0.31041700 3 43 Zn 0.65184433 0.68210272 0.30705759 3 44 Zn 0.31764867 0.17083963 0.30944813 3 45 Zn 0.31793424 0.67184942 0.30892038 3 46 Zn 0.98592654 0.17110921 0.31098498 3 47 Zn 0.98517631 0.68263733 0.30714259 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 0.16312974 0.59459034 0.36889508 1 133 Al 0.47210250 0.59415189 0.36868174 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: 104 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -5.9625 D Electric field for dipole correction = -0.000000 0.000000 0.001648 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.5521 -118091.6874 -118091.6875 0.0226 -4.0700 Dipole moment in unit cell = 0.0000 -0.0000 -6.4297 D Electric field for dipole correction = -0.000000 0.000000 0.001777 Ry/Bohr/e siesta: 2 -118091.5736 -118091.5249 -118091.5249 0.0143 -4.0193 Dipole moment in unit cell = 0.0000 -0.0000 -6.1971 D Electric field for dipole correction = -0.000000 0.000000 0.001713 Ry/Bohr/e siesta: 3 -118091.5451 -118091.6078 -118091.6079 0.0116 -4.0451 Dipole moment in unit cell = 0.0000 -0.0000 -6.0855 D Electric field for dipole correction = -0.000000 0.000000 0.001682 Ry/Bohr/e siesta: 4 -118091.5445 -118091.5712 -118091.5713 0.0055 -4.0604 Dipole moment in unit cell = 0.0000 -0.0000 -5.9612 D Electric field for dipole correction = -0.000000 0.000000 0.001648 Ry/Bohr/e siesta: 5 -118091.5451 -118091.5546 -118091.5546 0.0028 -4.0764 Dipole moment in unit cell = 0.0000 -0.0000 -6.0815 D Electric field for dipole correction = -0.000000 0.000000 0.001681 Ry/Bohr/e siesta: 6 -118091.5429 -118091.5419 -118091.5419 0.0010 -4.0606 Dipole moment in unit cell = 0.0000 -0.0000 -6.0955 D Electric field for dipole correction = -0.000000 0.000000 0.001685 Ry/Bohr/e siesta: 7 -118091.5427 -118091.5412 -118091.5412 0.0009 -4.0587 Dipole moment in unit cell = 0.0000 -0.0000 -6.0514 D Electric field for dipole correction = -0.000000 0.000000 0.001673 Ry/Bohr/e siesta: 8 -118091.5429 -118091.5413 -118091.5413 0.0005 -4.0627 Dipole moment in unit cell = 0.0000 -0.0000 -6.0510 D Electric field for dipole correction = -0.000000 0.000000 0.001673 Ry/Bohr/e siesta: 9 -118091.5429 -118091.5413 -118091.5413 0.0005 -4.0628 Dipole moment in unit cell = 0.0000 -0.0000 -6.0557 D Electric field for dipole correction = -0.000000 0.000000 0.001674 Ry/Bohr/e siesta: E_KS(eV) = -118091.5420 siesta: Atomic forces (eV/Ang): 1 0.023172 0.032334 -0.021310 2 0.005145 -0.015862 -0.021693 3 -0.132086 -0.259506 0.027934 4 -0.037733 -0.016442 -0.080627 5 0.057883 0.046725 0.110966 6 -0.018199 -0.012779 -0.060339 7 -0.065606 -0.000690 0.064001 8 -0.027131 -0.003779 0.082394 9 -0.022305 -0.004658 -0.064382 10 -0.171142 0.020907 -0.003360 11 0.002964 -0.035730 0.009441 12 0.231330 -0.168272 -0.092594 13 -0.141257 -0.080741 -0.067162 14 -0.105949 0.083052 -0.020225 15 0.149771 0.354034 0.076335 16 0.222988 0.023523 0.007829 17 -0.075744 0.031424 -0.043528 18 0.177163 -0.086778 -0.042871 19 -0.039425 0.059000 0.054319 20 -0.055776 -0.178479 -0.120977 21 0.009686 0.081444 0.027149 22 0.074526 -0.195240 -0.020051 23 0.060233 0.161937 0.031646 24 -0.006859 0.076982 -0.207992 25 0.008170 0.028954 0.068409 26 -0.031779 0.027896 -0.004080 27 -0.037552 0.045351 0.046330 28 -0.018485 0.053912 0.006406 29 0.095628 -0.055580 0.085346 30 0.033373 0.079406 0.039834 31 0.037524 0.058367 -0.004071 32 0.123866 -0.023889 0.043263 33 -0.042436 -0.012153 0.029024 34 -0.074284 0.018839 0.011392 35 0.014501 0.032643 0.018718 36 0.008972 0.017506 0.021133 37 -0.054175 0.038200 -0.039296 38 0.032778 0.011307 -0.043340 39 0.026970 -0.020002 -0.077814 40 -0.024592 0.050635 -0.022786 41 -0.022213 -0.010249 0.019540 42 -0.004475 -0.101630 0.022378 43 0.018926 -0.077282 0.024167 44 -0.195457 -0.054227 0.006210 45 0.026782 0.037177 -0.006881 46 -0.054847 -0.011289 -0.000561 47 -0.044183 -0.122904 0.003947 48 0.003503 -0.105592 0.031522 49 0.002613 0.010295 -0.683729 50 -0.006807 -0.079490 0.367164 51 -0.073633 0.311688 0.626476 52 -0.036041 -0.135219 0.518044 53 0.035825 0.298190 0.619238 54 0.043613 -0.130336 0.490716 55 0.064922 0.359318 0.882022 56 -0.077113 -0.167940 0.425758 57 -0.077915 0.357511 0.870071 58 0.078212 -0.184232 0.350985 59 0.013592 0.257467 0.511186 60 -0.001242 -0.331222 1.071790 61 0.012886 0.052679 0.071312 62 -0.006570 0.021933 -0.074374 63 -0.052230 -0.006542 0.140801 64 -0.023323 -0.000864 -0.308174 65 0.048734 -0.012927 0.168014 66 0.042881 -0.003148 -0.305567 67 -0.007268 -0.379338 -0.226098 68 -0.014432 0.370725 -0.044655 69 0.121638 -0.382401 -0.391007 70 0.083992 0.396668 -0.163636 71 -0.118908 -0.348198 -0.386654 72 -0.068104 0.391290 -0.170578 73 -0.002748 0.012744 -0.054085 74 -0.001210 -0.011655 0.204698 75 0.016051 0.017463 -0.069736 76 0.017690 0.005838 0.144212 77 -0.008604 0.016685 -0.082565 78 -0.010408 0.004033 0.134287 79 0.000068 0.091328 0.097000 80 0.003156 -0.088114 0.036641 81 -0.003584 0.094768 0.102695 82 -0.018020 -0.085541 0.050298 83 0.003405 0.091906 0.117063 84 0.016297 -0.086838 0.061030 85 0.009796 -0.036430 0.097374 86 0.021273 0.114451 -0.008073 87 -0.005006 -0.029900 0.112041 88 -0.004491 0.108857 0.009423 89 -0.006937 -0.039512 0.098089 90 -0.019811 0.112950 -0.003016 91 0.007272 -0.053928 -0.171684 92 0.004979 0.023348 -0.099758 93 0.003417 -0.070271 -0.192369 94 0.002465 0.016600 -0.114938 95 -0.011435 -0.055552 -0.180716 96 -0.007963 0.026064 -0.099730 97 0.000931 0.040345 0.149365 98 0.001336 0.002692 0.186877 99 -0.002875 0.041954 0.152904 100 -0.004110 0.002872 0.194051 101 0.002484 0.041144 0.154081 102 0.004466 0.002404 0.195211 103 0.001539 -0.005911 0.051821 104 0.001744 -0.031525 0.013899 105 0.001191 -0.007702 0.043776 106 0.001036 -0.031524 0.009837 107 -0.002397 -0.006486 0.044002 108 -0.001563 -0.031142 0.012611 109 -0.001772 -0.170766 -0.160150 110 -0.003155 -0.164715 -0.189024 111 0.001159 -0.169948 -0.159829 112 0.002816 -0.164371 -0.188483 113 -0.000462 -0.168738 -0.162483 114 -0.000581 -0.163145 -0.193005 115 0.002387 0.046478 -0.209829 116 0.000435 0.090802 -0.204387 117 -0.002785 0.046338 -0.209320 118 -0.001939 0.089053 -0.205667 119 0.000083 0.044642 -0.209050 120 -0.000365 0.088449 -0.201814 121 0.000438 0.073785 -0.344770 122 0.000738 0.059107 -0.336358 123 -0.000092 0.075434 -0.338743 124 0.000194 0.059613 -0.332588 125 -0.000422 0.073196 -0.352777 126 -0.000684 0.057754 -0.347793 127 0.000009 -0.028808 -0.205046 128 0.000212 -0.031324 -0.206627 129 0.000018 -0.029388 -0.209952 130 -0.000050 -0.031712 -0.208830 131 -0.000011 -0.027705 -0.196750 132 -0.000228 -0.029730 -0.195033 133 0.017746 -0.060156 -0.049792 134 -0.246690 0.133148 0.004971 ---------------------------------------- Tot -0.296082 0.377416 0.046282 ---------------------------------------- Max 1.071790 Res 0.163291 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.354034 constrained Stress-tensor-Voigt (kbar): -20.33 -17.22 -7.24 0.06 -0.17 0.11 (Free)E + p*V (eV/cell) -118042.1386 Target enthalpy (eV/cell) -118091.5420 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 2.100 0.482 0.033 0.178 0.267 0.110 0.122 0.069 0.169 0.160 0.126 0.105 0.132 0.148 134 2.104 0.486 0.033 0.179 0.266 0.109 0.122 0.069 0.171 0.160 0.126 0.105 0.131 0.147 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.785 -0.009 1.713 1.844 1.678 -0.087 -0.103 -0.086 0.003 0.004 0.003 0.006 0.009 2 6.796 1.841 -0.030 1.683 1.905 1.671 -0.086 -0.145 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.790 1.842 -0.030 1.601 1.923 1.721 -0.060 -0.144 -0.090 0.006 0.006 0.003 0.005 0.007 4 6.755 1.805 -0.019 1.756 1.759 1.699 -0.098 -0.089 -0.083 0.008 0.006 0.005 0.003 0.005 5 6.792 1.843 -0.031 1.604 1.920 1.723 -0.062 -0.144 -0.089 0.006 0.006 0.003 0.006 0.007 6 6.756 1.806 -0.020 1.757 1.759 1.700 -0.099 -0.089 -0.083 0.008 0.006 0.005 0.003 0.005 7 6.780 1.896 -0.057 1.734 1.758 1.736 -0.108 -0.107 -0.108 0.007 0.007 0.006 0.006 0.009 8 6.800 1.862 -0.039 1.680 1.892 1.680 -0.089 -0.144 -0.073 0.007 0.006 0.005 0.006 0.006 9 6.757 1.784 -0.008 1.710 1.843 1.678 -0.086 -0.103 -0.086 0.003 0.004 0.003 0.006 0.009 10 6.797 1.842 -0.030 1.684 1.905 1.670 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.795 1.842 -0.031 1.635 1.930 1.701 -0.072 -0.149 -0.087 0.005 0.006 0.003 0.006 0.007 12 6.798 1.771 -0.007 1.754 1.796 1.705 -0.094 -0.077 -0.074 0.007 0.006 0.004 0.003 0.003 25 6.792 1.885 -0.053 1.730 1.771 1.736 -0.107 -0.111 -0.095 0.009 0.007 0.008 0.007 0.006 26 6.807 1.859 -0.043 1.719 1.771 1.773 -0.091 -0.109 -0.105 0.006 0.008 0.006 0.008 0.007 27 6.798 1.887 -0.055 1.730 1.773 1.741 -0.108 -0.111 -0.095 0.009 0.007 0.008 0.007 0.006 28 6.808 1.859 -0.043 1.720 1.771 1.772 -0.091 -0.109 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.814 1.858 -0.042 1.758 1.771 1.740 -0.104 -0.109 -0.093 0.007 0.008 0.006 0.008 0.006 30 6.804 1.855 -0.040 1.721 1.778 1.762 -0.093 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.798 1.861 -0.041 1.728 1.779 1.738 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.757 1.828 -0.026 1.786 1.695 1.735 -0.102 -0.083 -0.105 0.006 0.004 0.007 0.005 0.006 33 6.799 1.861 -0.041 1.728 1.782 1.736 -0.095 -0.111 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.757 1.828 -0.027 1.785 1.695 1.737 -0.102 -0.083 -0.105 0.006 0.004 0.007 0.005 0.006 35 6.784 1.863 -0.040 1.718 1.773 1.729 -0.092 -0.109 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.820 1.890 -0.062 1.799 1.786 1.713 -0.123 -0.112 -0.109 0.007 0.007 0.008 0.006 0.009 49 6.843 1.858 -0.048 1.784 1.749 1.783 -0.110 -0.099 -0.111 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.764 1.760 1.764 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.043 1.771 1.741 1.773 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.759 1.762 1.756 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 53 6.821 1.855 -0.043 1.771 1.741 1.773 -0.105 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.816 1.855 -0.041 1.760 1.762 1.758 -0.103 -0.106 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.804 1.856 -0.040 1.746 1.755 1.762 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.830 1.857 -0.045 1.780 1.746 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.830 1.857 -0.044 1.781 1.744 1.774 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.750 1.765 1.762 -0.100 -0.109 -0.102 0.006 0.008 0.006 0.008 0.007 60 6.810 1.856 -0.042 1.774 1.734 1.761 -0.104 -0.103 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.214 0.435 0.225 1.973 1.980 1.971 1.991 1.962 0.011 0.006 0.005 0.002 0.007 0.240 0.207 0.200 14 11.179 0.340 0.244 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.205 0.235 0.250 15 11.211 0.436 0.225 1.974 1.980 1.970 1.991 1.961 0.011 0.006 0.005 0.002 0.007 0.239 0.206 0.198 16 11.177 0.340 0.244 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.205 0.235 0.249 17 11.155 0.347 0.234 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.225 0.209 18 11.162 0.323 0.260 1.963 1.982 1.972 1.977 1.970 0.008 0.003 0.008 0.007 0.008 0.198 0.232 0.249 19 11.184 0.357 0.224 1.973 1.982 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.230 0.229 20 11.140 0.046 0.438 1.978 1.978 1.981 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.254 0.242 0.245 21 11.184 0.361 0.223 1.972 1.982 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.229 0.229 22 11.138 0.046 0.435 1.978 1.979 1.981 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.252 0.242 0.246 23 11.175 0.368 0.217 1.973 1.981 1.973 1.984 1.970 0.007 0.005 0.007 0.004 0.008 0.228 0.224 0.225 24 11.118 0.444 0.190 1.980 1.986 1.978 1.978 1.975 0.008 0.003 0.002 0.006 0.010 0.203 0.133 0.223 37 11.211 0.289 0.301 1.982 1.979 1.969 1.976 1.972 0.002 0.003 0.005 0.006 0.005 0.229 0.247 0.244 38 11.200 0.381 0.214 1.977 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.004 0.005 0.237 0.227 0.227 39 11.203 0.363 0.234 1.975 1.978 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.220 0.230 0.245 40 11.203 0.390 0.208 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 41 11.203 0.370 0.230 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.229 0.244 42 11.203 0.391 0.207 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 43 11.226 0.409 0.208 1.974 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.215 0.229 0.250 44 11.201 0.356 0.245 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.236 0.213 45 11.200 0.389 0.208 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.203 0.401 0.211 1.981 1.977 1.970 1.975 1.974 0.006 0.007 0.010 0.007 0.006 0.238 0.225 0.215 47 11.223 0.407 0.209 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.214 0.228 0.249 48 11.199 0.352 0.247 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.236 0.213 61 11.177 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.229 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.174 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.231 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.175 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.234 0.231 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.178 0.339 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.231 0.234 71 11.176 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.177 0.342 0.232 1.976 1.980 1.974 1.980 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.372 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 484 MB siesta: ============================== Begin CG move = 104 ============================== outcoor: Atomic coordinates (fractional): 0.49103319 0.44053463 0.37610980 2 1 O 0.48626091 0.91672819 0.37796760 2 2 O 0.98525985 0.15829064 0.38087449 2 3 O 0.99491043 0.65424084 0.37675135 2 4 O 0.65445383 0.15966328 0.38142174 2 5 O 0.64096192 0.65338122 0.37643544 2 6 O 0.81858138 0.43827019 0.37786512 2 7 O 0.81760549 0.90030104 0.38124019 2 8 O 0.14406711 0.44066721 0.37629059 2 9 O 0.14968402 0.91677043 0.37805550 2 10 O 0.32087545 0.18192605 0.37818439 2 11 O 0.31724179 0.66335524 0.37824190 2 12 O 0.64267418 0.32125439 0.37661285 3 13 Zn 0.65036788 0.83789526 0.36690803 3 14 Zn 0.99327247 0.31980286 0.37718452 3 15 Zn 0.98500272 0.83822616 0.36706186 3 16 Zn 0.31783861 0.34443367 0.36739218 3 17 Zn 0.31738227 0.84698889 0.36749695 3 18 Zn 0.48261302 0.08664076 0.36942487 3 19 Zn 0.68217120 0.51094516 0.34702288 3 20 Zn 0.16037977 0.08644179 0.36957400 3 21 Zn -0.04670401 0.51005204 0.34708125 3 22 Zn 0.81843704 0.06984654 0.37174403 3 23 Zn 0.81792492 0.60654736 0.39316318 3 24 Zn 0.64711282 0.34899560 0.32607854 2 25 O 0.65406276 0.83806997 0.32352486 2 26 O 0.98552970 0.34771506 0.32641753 2 27 O 0.98148485 0.83833173 0.32365003 2 28 O 0.31471398 0.34113021 0.32375507 2 29 O 0.31769646 0.83241864 0.32343765 2 30 O 0.48426680 0.08996710 0.32372213 2 31 O 0.48759680 0.59083960 0.32840404 2 32 O 0.15203802 0.08981712 0.32374936 2 33 O 0.14639758 0.59032851 0.32852828 2 34 O 0.81721350 0.09420787 0.32475772 2 35 O 0.81803499 0.57726224 0.31871083 2 36 O 0.81737096 0.39215697 0.30616928 3 37 Zn 0.81763582 0.92998508 0.30973326 3 38 Zn 0.15282229 0.42068580 0.30916434 3 39 Zn 0.15166433 0.92236825 0.31073224 3 40 Zn 0.47609774 0.42054923 0.30911824 3 41 Zn 0.48388050 0.92284510 0.31054692 3 42 Zn 0.64979779 0.17120629 0.31042311 3 43 Zn 0.65169248 0.68211421 0.30707178 3 44 Zn 0.31766359 0.17082201 0.30945457 3 45 Zn 0.31782910 0.67188325 0.30892154 3 46 Zn 0.98586264 0.17107024 0.31098417 3 47 Zn 0.98521642 0.68260722 0.30716895 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 0.16310354 0.59456280 0.36896602 1 133 Al 0.47201934 0.59417076 0.36874670 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: 105 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.0649 D Electric field for dipole correction = -0.000000 0.000000 0.001676 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.5437 -118091.5177 -118091.5178 0.0021 -4.0616 Dipole moment in unit cell = 0.0000 -0.0000 -6.0357 D Electric field for dipole correction = -0.000000 0.000000 0.001668 Ry/Bohr/e siesta: 2 -118091.5446 -118091.5434 -118091.5435 0.0023 -4.0656 Dipole moment in unit cell = 0.0000 -0.0000 -6.0513 D Electric field for dipole correction = -0.000000 0.000000 0.001673 Ry/Bohr/e siesta: 3 -118091.5438 -118091.5306 -118091.5306 0.0011 -4.0635 Dipole moment in unit cell = 0.0000 -0.0000 -6.0720 D Electric field for dipole correction = -0.000000 0.000000 0.001678 Ry/Bohr/e siesta: 4 -118091.5434 -118091.5402 -118091.5402 0.0004 -4.0602 Dipole moment in unit cell = 0.0000 -0.0000 -6.0708 D Electric field for dipole correction = -0.000000 0.000000 0.001678 Ry/Bohr/e siesta: E_KS(eV) = -118091.5404 siesta: Atomic forces (eV/Ang): 1 0.021712 0.029956 -0.035535 2 0.005465 -0.008024 -0.014936 3 -0.112316 -0.199254 0.028425 4 -0.012071 -0.028327 -0.089497 5 0.052090 0.036384 0.107228 6 -0.036212 -0.006525 -0.074322 7 -0.047996 -0.000957 0.049164 8 -0.025212 -0.009090 0.068047 9 -0.014376 -0.009899 -0.069299 10 -0.109763 0.023625 0.003537 11 -0.000699 -0.028551 0.014506 12 0.178179 -0.135074 -0.085723 13 -0.134206 -0.049562 -0.075283 14 -0.082053 0.073925 -0.016041 15 0.128664 0.293386 0.063952 16 0.147193 0.043823 0.012721 17 -0.067234 0.031589 -0.043576 18 0.144664 -0.076942 -0.039572 19 -0.032950 0.052656 0.049971 20 -0.036132 -0.172006 -0.104472 21 0.005017 0.077635 0.021814 22 0.065233 -0.193469 -0.015530 23 0.041101 0.111831 0.028588 24 -0.013514 0.082139 -0.234156 25 0.010884 0.038135 0.064805 26 -0.030877 0.023371 -0.006981 27 -0.031890 0.043552 0.040463 28 -0.012571 0.039190 0.001555 29 0.085817 -0.039839 0.080950 30 0.028269 0.062034 0.040645 31 0.018712 0.045180 0.000813 32 0.101319 -0.018658 0.040578 33 -0.032360 -0.013642 0.031857 34 -0.060616 0.027995 0.016294 35 0.018582 0.024219 0.023177 36 0.004376 0.014626 0.020620 37 -0.048399 0.031404 -0.024868 38 0.022669 0.000173 -0.054305 39 0.017570 -0.044227 -0.080474 40 -0.020900 0.028437 -0.017549 41 -0.021330 -0.016962 0.024757 42 -0.004467 -0.090243 0.033663 43 0.018714 -0.060722 0.019297 44 -0.164838 -0.051293 -0.009020 45 0.027131 0.032733 -0.010290 46 -0.036936 -0.015747 0.010055 47 -0.037488 -0.102795 0.000974 48 -0.002273 -0.089352 0.009884 49 0.002042 0.010749 -0.689062 50 -0.006797 -0.078370 0.370987 51 -0.072392 0.311799 0.631084 52 -0.035132 -0.134302 0.514097 53 0.036355 0.298686 0.619787 54 0.042808 -0.130639 0.486185 55 0.064994 0.359671 0.879430 56 -0.078750 -0.167722 0.429873 57 -0.078108 0.357765 0.868627 58 0.079405 -0.183672 0.359615 59 0.013614 0.257038 0.510809 60 -0.001767 -0.331069 1.076549 61 0.012075 0.052089 0.072502 62 -0.006126 0.024268 -0.072785 63 -0.051517 -0.004267 0.141237 64 -0.021124 -0.000566 -0.308618 65 0.048757 -0.010756 0.167889 66 0.039886 -0.003171 -0.305655 67 -0.007790 -0.380915 -0.226098 68 -0.014313 0.371808 -0.046194 69 0.122098 -0.383597 -0.389899 70 0.081405 0.395180 -0.162147 71 -0.118736 -0.350786 -0.386849 72 -0.065499 0.390704 -0.169753 73 -0.002693 0.012850 -0.054747 74 -0.001257 -0.011819 0.204485 75 0.015934 0.017137 -0.069885 76 0.017387 0.005813 0.144489 77 -0.008568 0.016441 -0.082585 78 -0.010110 0.003989 0.134296 79 0.000214 0.091368 0.097100 80 0.003155 -0.088249 0.037570 81 -0.003608 0.094974 0.103002 82 -0.017705 -0.085419 0.049938 83 0.003360 0.092178 0.117269 84 0.016032 -0.086743 0.060771 85 0.009585 -0.036732 0.097575 86 0.021110 0.114694 -0.007705 87 -0.004947 -0.030091 0.112266 88 -0.004540 0.108733 0.009082 89 -0.006769 -0.039794 0.098475 90 -0.019579 0.113201 -0.002769 91 0.007266 -0.054007 -0.171773 92 0.004539 0.023471 -0.099885 93 0.003380 -0.070183 -0.192468 94 0.002491 0.016810 -0.114615 95 -0.011392 -0.055710 -0.180877 96 -0.007555 0.026275 -0.099832 97 0.000914 0.040424 0.149395 98 0.001335 0.002723 0.187014 99 -0.002821 0.042033 0.152858 100 -0.004077 0.002824 0.194093 101 0.002461 0.041224 0.154033 102 0.004442 0.002366 0.195254 103 0.001549 -0.005933 0.051871 104 0.001736 -0.031616 0.013839 105 0.001186 -0.007677 0.043858 106 0.000968 -0.031601 0.009879 107 -0.002405 -0.006472 0.044077 108 -0.001490 -0.031191 0.012663 109 -0.001733 -0.170714 -0.160142 110 -0.003105 -0.164688 -0.189103 111 0.001126 -0.169892 -0.159833 112 0.002760 -0.164340 -0.188543 113 -0.000471 -0.168736 -0.162452 114 -0.000578 -0.163129 -0.193045 115 0.002359 0.046385 -0.209866 116 0.000389 0.090841 -0.204379 117 -0.002754 0.046240 -0.209345 118 -0.001894 0.089095 -0.205666 119 0.000081 0.044556 -0.209096 120 -0.000364 0.088502 -0.201896 121 0.000422 0.073866 -0.344393 122 0.000706 0.059148 -0.335946 123 -0.000094 0.075522 -0.338367 124 0.000194 0.059646 -0.332181 125 -0.000426 0.073291 -0.352395 126 -0.000674 0.057798 -0.347383 127 0.000009 -0.028865 -0.205508 128 0.000210 -0.031392 -0.207094 129 0.000018 -0.029448 -0.210414 130 -0.000049 -0.031782 -0.209295 131 -0.000012 -0.027762 -0.197213 132 -0.000227 -0.029798 -0.195499 133 0.006098 -0.053101 -0.052136 134 -0.179931 0.103702 -0.005183 ---------------------------------------- Tot -0.269344 0.348002 -0.049838 ---------------------------------------- Max 1.076549 Res 0.161277 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.293386 constrained Stress-tensor-Voigt (kbar): -20.35 -17.21 -7.22 0.04 -0.16 0.11 (Free)E + p*V (eV/cell) -118042.1620 Target enthalpy (eV/cell) -118091.5404 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 2.101 0.482 0.033 0.178 0.267 0.110 0.122 0.069 0.169 0.160 0.126 0.105 0.132 0.148 134 2.104 0.486 0.033 0.179 0.266 0.110 0.122 0.069 0.170 0.160 0.126 0.105 0.131 0.147 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.785 -0.009 1.713 1.844 1.677 -0.087 -0.103 -0.085 0.003 0.004 0.003 0.006 0.009 2 6.796 1.841 -0.030 1.683 1.906 1.671 -0.086 -0.145 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.791 1.842 -0.030 1.602 1.923 1.721 -0.061 -0.144 -0.090 0.006 0.006 0.003 0.005 0.007 4 6.755 1.805 -0.019 1.756 1.759 1.699 -0.098 -0.089 -0.083 0.008 0.006 0.005 0.003 0.005 5 6.792 1.843 -0.031 1.605 1.920 1.722 -0.062 -0.144 -0.089 0.006 0.006 0.003 0.006 0.007 6 6.755 1.806 -0.020 1.757 1.758 1.699 -0.099 -0.089 -0.083 0.008 0.006 0.005 0.003 0.005 7 6.779 1.896 -0.057 1.734 1.758 1.736 -0.108 -0.107 -0.108 0.007 0.007 0.006 0.006 0.009 8 6.800 1.862 -0.039 1.680 1.892 1.681 -0.089 -0.144 -0.073 0.007 0.006 0.005 0.006 0.006 9 6.758 1.784 -0.008 1.710 1.843 1.678 -0.086 -0.103 -0.085 0.003 0.004 0.003 0.006 0.009 10 6.798 1.841 -0.030 1.684 1.906 1.671 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.796 1.842 -0.031 1.635 1.930 1.701 -0.072 -0.149 -0.087 0.005 0.006 0.003 0.006 0.007 12 6.799 1.771 -0.007 1.755 1.796 1.706 -0.094 -0.077 -0.074 0.007 0.006 0.004 0.003 0.003 25 6.792 1.885 -0.053 1.730 1.770 1.736 -0.107 -0.110 -0.095 0.009 0.007 0.008 0.007 0.006 26 6.808 1.859 -0.043 1.719 1.771 1.773 -0.091 -0.109 -0.105 0.006 0.008 0.006 0.008 0.007 27 6.798 1.887 -0.054 1.730 1.773 1.741 -0.108 -0.111 -0.096 0.009 0.007 0.008 0.007 0.006 28 6.808 1.859 -0.043 1.720 1.771 1.772 -0.091 -0.109 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.813 1.858 -0.042 1.758 1.771 1.740 -0.104 -0.109 -0.093 0.007 0.008 0.006 0.008 0.006 30 6.804 1.855 -0.040 1.720 1.778 1.762 -0.093 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.798 1.861 -0.041 1.728 1.779 1.738 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.756 1.828 -0.027 1.786 1.695 1.735 -0.102 -0.083 -0.105 0.006 0.004 0.007 0.005 0.006 33 6.799 1.861 -0.041 1.729 1.782 1.736 -0.095 -0.111 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.756 1.829 -0.027 1.785 1.695 1.737 -0.102 -0.083 -0.105 0.006 0.004 0.007 0.005 0.006 35 6.784 1.863 -0.040 1.718 1.774 1.729 -0.092 -0.109 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.820 1.890 -0.062 1.799 1.786 1.713 -0.123 -0.112 -0.109 0.007 0.007 0.008 0.006 0.009 49 6.843 1.858 -0.048 1.784 1.749 1.783 -0.110 -0.099 -0.111 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.764 1.760 1.763 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.043 1.771 1.741 1.773 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.759 1.762 1.756 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 53 6.821 1.855 -0.043 1.771 1.741 1.773 -0.105 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.816 1.855 -0.041 1.760 1.762 1.758 -0.103 -0.106 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.804 1.856 -0.040 1.746 1.755 1.762 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.830 1.857 -0.045 1.780 1.745 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.829 1.857 -0.044 1.781 1.744 1.774 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.750 1.765 1.762 -0.100 -0.109 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.810 1.856 -0.042 1.774 1.733 1.762 -0.104 -0.103 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.213 0.434 0.225 1.973 1.980 1.971 1.991 1.962 0.011 0.006 0.005 0.002 0.007 0.240 0.207 0.200 14 11.179 0.341 0.244 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.205 0.235 0.250 15 11.211 0.436 0.225 1.974 1.980 1.970 1.991 1.961 0.011 0.006 0.005 0.002 0.007 0.239 0.206 0.198 16 11.177 0.340 0.244 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.205 0.235 0.249 17 11.155 0.347 0.234 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.225 0.209 18 11.162 0.324 0.260 1.963 1.982 1.972 1.977 1.970 0.008 0.003 0.008 0.007 0.008 0.198 0.233 0.249 19 11.184 0.357 0.224 1.973 1.982 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.230 0.229 20 11.141 0.047 0.437 1.978 1.978 1.981 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.254 0.242 0.245 21 11.184 0.361 0.223 1.972 1.982 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.229 0.229 22 11.139 0.047 0.435 1.978 1.979 1.981 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.242 0.246 23 11.174 0.367 0.218 1.973 1.981 1.973 1.984 1.970 0.007 0.005 0.007 0.004 0.008 0.228 0.224 0.225 24 11.117 0.444 0.190 1.980 1.986 1.979 1.978 1.975 0.008 0.003 0.002 0.006 0.010 0.203 0.132 0.223 37 11.211 0.289 0.301 1.982 1.979 1.969 1.976 1.972 0.002 0.003 0.005 0.006 0.005 0.229 0.247 0.244 38 11.199 0.381 0.214 1.977 1.978 1.976 1.980 1.976 0.006 0.005 0.007 0.004 0.005 0.237 0.227 0.227 39 11.203 0.364 0.234 1.975 1.978 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.220 0.230 0.245 40 11.203 0.390 0.208 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 41 11.204 0.371 0.230 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.229 0.244 42 11.203 0.391 0.207 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 43 11.225 0.408 0.209 1.974 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.215 0.229 0.250 44 11.201 0.356 0.245 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.237 0.213 45 11.199 0.389 0.208 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.204 0.403 0.211 1.981 1.977 1.970 1.975 1.974 0.006 0.007 0.010 0.007 0.006 0.238 0.225 0.215 47 11.223 0.407 0.209 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.214 0.228 0.249 48 11.200 0.353 0.247 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.236 0.213 61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.229 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.174 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.231 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.175 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.234 0.231 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.178 0.339 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.234 71 11.176 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.372 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 39. Mean atomic displacement = 0.0134 * Maximum dynamic memory allocated = 484 MB siesta: ============================== Begin CG move = 105 ============================== outcoor: Atomic coordinates (fractional): 0.49177483 0.44066150 0.37578855 2 1 O 0.48641894 0.91688548 0.37803964 2 2 O 0.98485999 0.15791769 0.38103063 2 3 O 0.99526708 0.65390931 0.37627176 2 4 O 0.65472324 0.15982153 0.38174749 2 5 O 0.64054159 0.65352374 0.37598615 2 6 O 0.81906128 0.43807374 0.37783967 2 7 O 0.81722574 0.90001208 0.38139809 2 8 O 0.14421893 0.44051973 0.37599336 2 9 O 0.14977583 0.91690381 0.37812347 2 10 O 0.32083520 0.18196170 0.37829923 2 11 O 0.31770170 0.66331549 0.37799315 2 12 O 0.64235012 0.32144771 0.37703877 3 13 Zn 0.65001161 0.83812989 0.36693526 3 14 Zn 0.99373244 0.32080783 0.37748186 3 15 Zn 0.98481991 0.83902289 0.36698334 3 16 Zn 0.31773366 0.34439640 0.36725751 3 17 Zn 0.31796928 0.84677104 0.36746627 3 18 Zn 0.48257605 0.08690369 0.36946971 3 19 Zn 0.68230461 0.50925389 0.34690889 3 20 Zn 0.16034425 0.08676991 0.36956871 3 21 Zn -0.04623816 0.50804218 0.34706889 3 22 Zn 0.81840702 0.06985932 0.37178771 3 23 Zn 0.81791880 0.60729103 0.39244892 3 24 Zn 0.64724969 0.34930868 0.32606576 2 25 O 0.65398147 0.83793400 0.32351345 2 26 O 0.98553776 0.34736964 0.32637075 2 27 O 0.98137976 0.83815340 0.32361518 2 28 O 0.31460638 0.34149103 0.32379050 2 29 O 0.31780669 0.83217082 0.32352002 2 30 O 0.48386871 0.08999016 0.32379602 2 31 O 0.48719929 0.59088145 0.32830227 2 32 O 0.15220801 0.08954193 0.32383145 2 33 O 0.14673422 0.59085884 0.32840866 2 34 O 0.81742118 0.09394818 0.32486144 2 35 O 0.81809730 0.57692682 0.31876418 2 36 O 0.81729627 0.39199529 0.30618103 3 37 Zn 0.81758723 0.92982767 0.30958977 3 38 Zn 0.15228015 0.42030445 0.30903520 3 39 Zn 0.15164405 0.92206223 0.31081969 3 40 Zn 0.47589344 0.42029095 0.30916372 3 41 Zn 0.48381247 0.92246812 0.31068566 3 42 Zn 0.64981192 0.17112920 0.31041719 3 43 Zn 0.65147526 0.68182624 0.30699989 3 44 Zn 0.31774343 0.17105079 0.30941524 3 45 Zn 0.31809174 0.67166217 0.30892734 3 46 Zn 0.98594179 0.17076453 0.31098877 3 47 Zn 0.98502868 0.68232504 0.30706422 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 0.16325086 0.59443733 0.36859917 1 133 Al 0.47142067 0.59456865 0.36845673 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: 106 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.1924 D Electric field for dipole correction = -0.000000 0.000000 0.001712 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.5690 -118091.7210 -118091.7211 0.0335 -4.0562 Dipole moment in unit cell = 0.0000 -0.0000 -5.9438 D Electric field for dipole correction = -0.000000 0.000000 0.001643 Ry/Bohr/e siesta: 2 -118091.5802 -118091.5615 -118091.5615 0.0094 -4.0692 Dipole moment in unit cell = 0.0000 -0.0000 -6.0328 D Electric field for dipole correction = -0.000000 0.000000 0.001667 Ry/Bohr/e siesta: 3 -118091.5698 -118091.6163 -118091.6163 0.0110 -4.0645 Dipole moment in unit cell = 0.0000 -0.0000 -6.1990 D Electric field for dipole correction = -0.000000 0.000000 0.001713 Ry/Bohr/e siesta: 4 -118091.5657 -118091.5713 -118091.5714 0.0023 -4.0501 Dipole moment in unit cell = 0.0000 -0.0000 -6.2046 D Electric field for dipole correction = -0.000000 0.000000 0.001715 Ry/Bohr/e siesta: 5 -118091.5656 -118091.5697 -118091.5697 0.0021 -4.0497 Dipole moment in unit cell = 0.0000 -0.0000 -6.1295 D Electric field for dipole correction = -0.000000 0.000000 0.001694 Ry/Bohr/e siesta: 6 -118091.5657 -118091.5651 -118091.5651 0.0007 -4.0598 Dipole moment in unit cell = 0.0000 -0.0000 -6.1370 D Electric field for dipole correction = -0.000000 0.000000 0.001696 Ry/Bohr/e siesta: 7 -118091.5656 -118091.5649 -118091.5649 0.0006 -4.0588 Dipole moment in unit cell = 0.0000 -0.0000 -6.1500 D Electric field for dipole correction = -0.000000 0.000000 0.001700 Ry/Bohr/e siesta: 8 -118091.5655 -118091.5646 -118091.5646 0.0004 -4.0565 Dipole moment in unit cell = 0.0000 -0.0000 -6.1430 D Electric field for dipole correction = -0.000000 0.000000 0.001698 Ry/Bohr/e siesta: E_KS(eV) = -118091.5650 siesta: Atomic forces (eV/Ang): 1 -0.055709 0.066472 0.006483 2 -0.035977 0.041322 -0.013705 3 -0.024565 0.116279 0.007130 4 -0.032272 0.016517 -0.050187 5 0.008824 0.012706 0.102484 6 -0.005551 -0.020607 -0.015806 7 -0.090313 -0.020057 0.087628 8 0.015968 0.005327 0.061874 9 0.024749 0.050171 -0.009599 10 -0.037431 -0.005668 -0.049127 11 0.006849 0.032673 -0.006290 12 -0.057840 -0.127455 -0.022338 13 -0.099795 -0.109794 0.045365 14 0.003030 0.016247 -0.033311 15 0.043356 -0.239783 0.208239 16 0.171977 -0.069495 0.011436 17 0.002245 -0.012204 -0.006603 18 -0.024021 0.024052 0.001007 19 0.016502 0.028507 0.068918 20 -0.130484 -0.214170 -0.006910 21 -0.023031 0.020859 0.045819 22 -0.012769 -0.278205 -0.073518 23 0.013797 0.075822 0.028138 24 -0.023091 0.044388 0.068610 25 -0.024003 -0.074052 0.020119 26 -0.006219 0.015196 -0.024202 27 -0.020395 0.002119 0.012013 28 -0.026115 0.041054 -0.019874 29 0.028039 -0.076077 0.043480 30 0.009387 0.067281 0.017435 31 0.080416 0.052410 -0.021707 32 0.106249 -0.033695 -0.013313 33 -0.023620 0.030082 -0.005963 34 -0.059383 -0.050457 -0.035007 35 -0.033137 0.030903 -0.007307 36 0.022633 0.021451 0.018607 37 -0.015346 0.062285 -0.091151 38 0.022582 0.027776 0.044216 39 0.095973 0.037612 -0.018950 40 -0.017288 0.069701 -0.020050 41 0.017586 0.051319 -0.023781 42 0.008719 -0.011833 0.004101 43 0.020507 -0.083062 0.048739 44 -0.125925 -0.029064 0.091094 45 -0.010250 -0.023102 0.020504 46 -0.076044 0.029680 -0.016606 47 -0.033702 -0.077454 0.012365 48 -0.007122 -0.073423 0.140200 49 0.007953 0.005978 -0.686232 50 -0.006252 -0.077216 0.331265 51 -0.074970 0.306402 0.598533 52 -0.037640 -0.133418 0.526904 53 0.032000 0.291791 0.630775 54 0.044127 -0.127324 0.507647 55 0.067174 0.358532 0.890497 56 -0.074655 -0.170581 0.396201 57 -0.077191 0.356969 0.874695 58 0.076572 -0.189535 0.308458 59 0.010957 0.266030 0.513114 60 -0.002312 -0.332135 1.064536 61 0.012642 0.054988 0.064671 62 -0.008685 0.019921 -0.074288 63 -0.051523 -0.019413 0.143158 64 -0.027616 -0.000532 -0.307593 65 0.048523 -0.022591 0.167952 66 0.049085 0.008694 -0.308109 67 0.003008 -0.377624 -0.234522 68 -0.011971 0.372152 -0.039644 69 0.110959 -0.384632 -0.396995 70 0.093469 0.397552 -0.163443 71 -0.119818 -0.343804 -0.386461 72 -0.079891 0.392677 -0.168647 73 -0.002604 0.013007 -0.051516 74 -0.000775 -0.011966 0.204573 75 0.016097 0.019714 -0.069336 76 0.018135 0.004735 0.142638 77 -0.008773 0.018582 -0.081735 78 -0.011375 0.001692 0.135846 79 -0.001463 0.091018 0.099466 80 0.002510 -0.087817 0.032286 81 -0.002494 0.094508 0.105016 82 -0.019442 -0.085429 0.050817 83 0.003712 0.090969 0.117207 84 0.018300 -0.086540 0.060584 85 0.010286 -0.036834 0.096419 86 0.020921 0.114716 -0.008426 87 -0.004758 -0.030766 0.110800 88 -0.003467 0.110479 0.010693 89 -0.007671 -0.039238 0.097199 90 -0.020469 0.113030 -0.002887 91 0.007374 -0.053335 -0.173473 92 0.006528 0.022145 -0.099060 93 0.002642 -0.069518 -0.192604 94 0.002077 0.015421 -0.115888 95 -0.010737 -0.054269 -0.180743 96 -0.009112 0.024832 -0.098506 97 0.000871 0.040636 0.149696 98 0.001112 0.002323 0.186446 99 -0.002975 0.042127 0.153497 100 -0.004040 0.002753 0.194229 101 0.002680 0.041201 0.154359 102 0.004627 0.002335 0.194958 103 0.001711 -0.006186 0.052097 104 0.001830 -0.031291 0.014035 105 0.001114 -0.008095 0.043893 106 0.001200 -0.031276 0.009515 107 -0.002494 -0.006768 0.044441 108 -0.001864 -0.030885 0.012392 109 -0.001773 -0.171063 -0.160358 110 -0.003207 -0.164428 -0.188955 111 0.001274 -0.170235 -0.160067 112 0.003019 -0.163997 -0.188631 113 -0.000580 -0.168885 -0.162849 114 -0.000738 -0.162866 -0.193064 115 0.002348 0.046491 -0.210124 116 0.000540 0.090835 -0.204525 117 -0.002874 0.046340 -0.209444 118 -0.002109 0.088989 -0.205679 119 0.000210 0.044614 -0.209276 120 -0.000295 0.088421 -0.201618 121 0.000440 0.073934 -0.343911 122 0.000743 0.059214 -0.335587 123 -0.000070 0.075585 -0.337840 124 0.000226 0.059739 -0.331765 125 -0.000460 0.073374 -0.351875 126 -0.000732 0.057852 -0.347009 127 0.000013 -0.028957 -0.206043 128 0.000208 -0.031458 -0.207639 129 0.000021 -0.029530 -0.210950 130 -0.000041 -0.031837 -0.209832 131 -0.000018 -0.027847 -0.197743 132 -0.000234 -0.029860 -0.196045 133 0.067925 0.045013 -0.020519 134 0.089574 -0.033028 -0.047232 ---------------------------------------- Tot -0.265445 -0.054146 0.643522 ---------------------------------------- Max 1.064536 Res 0.159670 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.278205 constrained Stress-tensor-Voigt (kbar): -20.47 -17.00 -7.52 0.05 -0.21 0.15 (Free)E + p*V (eV/cell) -118041.9443 Target enthalpy (eV/cell) -118091.5651 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 2.097 0.480 0.033 0.178 0.265 0.109 0.122 0.069 0.170 0.160 0.126 0.105 0.133 0.148 134 2.098 0.480 0.033 0.178 0.265 0.109 0.122 0.069 0.169 0.160 0.126 0.105 0.133 0.148 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.785 -0.009 1.712 1.845 1.678 -0.086 -0.103 -0.086 0.003 0.004 0.003 0.006 0.009 2 6.797 1.841 -0.030 1.683 1.904 1.672 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.787 1.843 -0.030 1.601 1.922 1.719 -0.062 -0.144 -0.089 0.006 0.006 0.003 0.005 0.007 4 6.756 1.804 -0.019 1.756 1.762 1.698 -0.099 -0.089 -0.083 0.008 0.006 0.004 0.003 0.005 5 6.790 1.844 -0.031 1.603 1.918 1.723 -0.062 -0.144 -0.090 0.006 0.006 0.003 0.006 0.007 6 6.756 1.806 -0.020 1.757 1.762 1.698 -0.099 -0.089 -0.083 0.008 0.006 0.005 0.003 0.005 7 6.782 1.896 -0.057 1.735 1.761 1.736 -0.108 -0.107 -0.108 0.007 0.007 0.006 0.006 0.009 8 6.798 1.863 -0.039 1.681 1.889 1.679 -0.089 -0.144 -0.072 0.007 0.006 0.005 0.006 0.006 9 6.761 1.785 -0.009 1.713 1.844 1.680 -0.087 -0.103 -0.087 0.003 0.004 0.003 0.006 0.009 10 6.795 1.842 -0.030 1.684 1.904 1.669 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.795 1.843 -0.031 1.636 1.929 1.700 -0.072 -0.149 -0.087 0.005 0.006 0.003 0.006 0.007 12 6.803 1.773 -0.008 1.755 1.797 1.709 -0.094 -0.077 -0.075 0.007 0.006 0.004 0.003 0.003 25 6.794 1.886 -0.054 1.731 1.773 1.736 -0.107 -0.111 -0.095 0.009 0.007 0.008 0.007 0.006 26 6.807 1.859 -0.042 1.719 1.771 1.772 -0.091 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.799 1.887 -0.055 1.730 1.774 1.742 -0.108 -0.111 -0.096 0.009 0.007 0.008 0.007 0.006 28 6.808 1.859 -0.043 1.721 1.770 1.772 -0.091 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.815 1.858 -0.042 1.760 1.771 1.741 -0.104 -0.109 -0.093 0.007 0.008 0.006 0.008 0.006 30 6.805 1.855 -0.040 1.723 1.778 1.762 -0.093 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.797 1.861 -0.041 1.728 1.778 1.737 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.759 1.827 -0.026 1.787 1.698 1.737 -0.102 -0.084 -0.105 0.006 0.004 0.007 0.005 0.006 33 6.798 1.861 -0.041 1.728 1.781 1.736 -0.095 -0.111 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.758 1.827 -0.026 1.785 1.697 1.738 -0.102 -0.084 -0.105 0.006 0.004 0.007 0.005 0.006 35 6.783 1.863 -0.040 1.718 1.771 1.729 -0.092 -0.108 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.819 1.889 -0.061 1.797 1.788 1.713 -0.123 -0.112 -0.109 0.007 0.007 0.008 0.006 0.009 49 6.843 1.858 -0.048 1.784 1.750 1.783 -0.110 -0.099 -0.111 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.765 1.760 1.764 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.043 1.772 1.740 1.774 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.758 1.762 1.756 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 53 6.821 1.855 -0.043 1.771 1.742 1.773 -0.105 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 55 6.804 1.856 -0.040 1.746 1.754 1.762 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.830 1.857 -0.045 1.781 1.746 1.774 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.830 1.857 -0.045 1.781 1.745 1.774 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.751 1.764 1.762 -0.100 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 60 6.810 1.856 -0.041 1.774 1.734 1.761 -0.104 -0.103 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.213 0.436 0.225 1.973 1.980 1.971 1.991 1.962 0.011 0.006 0.005 0.002 0.007 0.240 0.206 0.200 14 11.178 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.206 0.235 0.250 15 11.213 0.439 0.224 1.973 1.980 1.970 1.991 1.962 0.011 0.006 0.005 0.002 0.007 0.240 0.204 0.198 16 11.178 0.341 0.244 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.007 0.007 0.205 0.235 0.250 17 11.155 0.346 0.235 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.225 0.209 18 11.162 0.324 0.260 1.963 1.982 1.972 1.977 1.970 0.008 0.003 0.008 0.007 0.008 0.198 0.232 0.250 19 11.185 0.358 0.223 1.973 1.982 1.974 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.229 0.229 20 11.136 0.039 0.440 1.978 1.978 1.981 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.254 0.242 0.245 21 11.185 0.362 0.223 1.972 1.982 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.229 0.229 22 11.135 0.036 0.441 1.978 1.978 1.981 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.252 0.243 0.246 23 11.175 0.367 0.218 1.973 1.981 1.973 1.984 1.970 0.007 0.005 0.007 0.004 0.008 0.229 0.224 0.226 24 11.120 0.442 0.192 1.979 1.986 1.978 1.978 1.974 0.008 0.003 0.002 0.006 0.010 0.204 0.134 0.224 37 11.211 0.288 0.302 1.982 1.979 1.969 1.976 1.972 0.002 0.003 0.005 0.006 0.005 0.230 0.247 0.243 38 11.200 0.381 0.214 1.977 1.978 1.975 1.980 1.976 0.005 0.005 0.007 0.004 0.005 0.237 0.227 0.227 39 11.203 0.363 0.235 1.975 1.978 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.220 0.230 0.244 40 11.203 0.391 0.208 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 41 11.202 0.369 0.231 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.228 0.244 42 11.203 0.392 0.207 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 43 11.229 0.412 0.207 1.974 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.215 0.229 0.250 44 11.200 0.356 0.245 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.236 0.213 45 11.201 0.391 0.208 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.201 0.398 0.212 1.981 1.977 1.970 1.975 1.974 0.006 0.007 0.010 0.007 0.006 0.238 0.224 0.215 47 11.224 0.408 0.208 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.214 0.228 0.249 48 11.198 0.352 0.246 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.235 0.213 61 11.177 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.229 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.231 64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.231 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.174 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.231 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.178 0.339 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.234 71 11.176 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.372 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 485 MB siesta: ============================== Begin CG move = 106 ============================== outcoor: Atomic coordinates (fractional): 0.49296147 0.44086449 0.37527455 2 1 O 0.48667179 0.91713716 0.37815491 2 2 O 0.98422023 0.15732097 0.38128046 2 3 O 0.99583772 0.65337887 0.37550440 2 4 O 0.65515430 0.16007474 0.38226871 2 5 O 0.63986907 0.65375177 0.37526728 2 6 O 0.81982911 0.43775941 0.37779897 2 7 O 0.81661814 0.89954974 0.38165074 2 8 O 0.14446184 0.44028375 0.37551778 2 9 O 0.14992272 0.91711722 0.37823223 2 10 O 0.32077079 0.18201873 0.37848297 2 11 O 0.31843756 0.66325191 0.37759515 2 12 O 0.64183163 0.32175703 0.37772024 3 13 Zn 0.64944158 0.83850529 0.36697882 3 14 Zn 0.99446839 0.32241577 0.37795760 3 15 Zn 0.98452741 0.84029764 0.36685770 3 16 Zn 0.31756575 0.34433676 0.36704204 3 17 Zn 0.31890851 0.84642247 0.36741717 3 18 Zn 0.48251690 0.08732439 0.36954145 3 19 Zn 0.68251807 0.50654787 0.34672651 3 20 Zn 0.16028742 0.08729491 0.36956026 3 21 Zn -0.04549280 0.50482639 0.34704912 3 22 Zn 0.81835898 0.06987976 0.37185760 3 23 Zn 0.81790901 0.60848091 0.39130609 3 24 Zn 0.64746869 0.34980959 0.32604532 2 25 O 0.65385142 0.83771646 0.32349518 2 26 O 0.98555066 0.34681698 0.32629592 2 27 O 0.98121161 0.83786806 0.32355942 2 28 O 0.31443422 0.34206835 0.32384719 2 29 O 0.31798308 0.83177432 0.32365179 2 30 O 0.48323176 0.09002704 0.32391425 2 31 O 0.48656327 0.59094840 0.32813944 2 32 O 0.15247999 0.08910162 0.32396281 2 33 O 0.14727284 0.59170736 0.32821727 2 34 O 0.81775347 0.09353269 0.32502740 2 35 O 0.81819699 0.57639016 0.31884955 2 36 O 0.81717675 0.39173661 0.30619982 3 37 Zn 0.81750950 0.92957582 0.30936018 3 38 Zn 0.15141274 0.41969428 0.30882856 3 39 Zn 0.15161159 0.92157259 0.31095962 3 40 Zn 0.47556657 0.41987769 0.30923648 3 41 Zn 0.48370361 0.92186495 0.31090763 3 42 Zn 0.64983453 0.17100586 0.31040772 3 43 Zn 0.65112771 0.68136548 0.30688487 3 44 Zn 0.31787117 0.17141683 0.30935231 3 45 Zn 0.31851196 0.67130843 0.30893661 3 46 Zn 0.98606843 0.17027540 0.31099614 3 47 Zn 0.98472828 0.68187355 0.30689664 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 0.16348658 0.59423657 0.36801220 1 133 Al 0.47046280 0.59520527 0.36799277 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: 107 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.2232 D Electric field for dipole correction = -0.000000 0.000000 0.001720 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.5492 -118091.8060 -118091.8060 0.0393 -4.0615 Dipole moment in unit cell = 0.0000 -0.0000 -6.5072 D Electric field for dipole correction = -0.000000 0.000000 0.001799 Ry/Bohr/e siesta: 2 -118091.5674 -118091.5239 -118091.5240 0.0150 -4.0119 Dipole moment in unit cell = 0.0000 -0.0000 -6.3999 D Electric field for dipole correction = -0.000000 0.000000 0.001769 Ry/Bohr/e siesta: 3 -118091.5452 -118091.6285 -118091.6285 0.0140 -4.0314 Dipole moment in unit cell = 0.0000 -0.0000 -6.2562 D Electric field for dipole correction = -0.000000 0.000000 0.001729 Ry/Bohr/e siesta: 4 -118091.5416 -118091.5581 -118091.5582 0.0038 -4.0517 Dipole moment in unit cell = 0.0000 -0.0000 -6.2151 D Electric field for dipole correction = -0.000000 0.000000 0.001718 Ry/Bohr/e siesta: 5 -118091.5419 -118091.5478 -118091.5478 0.0029 -4.0579 Dipole moment in unit cell = 0.0000 -0.0000 -6.3172 D Electric field for dipole correction = -0.000000 0.000000 0.001746 Ry/Bohr/e siesta: 6 -118091.5397 -118091.5375 -118091.5375 0.0011 -4.0470 Dipole moment in unit cell = 0.0000 -0.0000 -6.3181 D Electric field for dipole correction = -0.000000 0.000000 0.001746 Ry/Bohr/e siesta: 7 -118091.5397 -118091.5374 -118091.5374 0.0011 -4.0469 Dipole moment in unit cell = 0.0000 -0.0000 -6.2750 D Electric field for dipole correction = -0.000000 0.000000 0.001734 Ry/Bohr/e siesta: 8 -118091.5401 -118091.5382 -118091.5382 0.0007 -4.0510 Dipole moment in unit cell = 0.0000 -0.0000 -6.2862 D Electric field for dipole correction = -0.000000 0.000000 0.001738 Ry/Bohr/e siesta: 9 -118091.5400 -118091.5387 -118091.5388 0.0003 -4.0495 Dipole moment in unit cell = 0.0000 -0.0000 -6.2847 D Electric field for dipole correction = -0.000000 0.000000 0.001737 Ry/Bohr/e siesta: E_KS(eV) = -118091.5388 siesta: Atomic forces (eV/Ang): 1 -0.175593 0.122248 0.028609 2 -0.104746 0.121520 -0.014312 3 0.127814 0.557735 -0.005428 4 -0.072380 0.082006 0.050572 5 -0.060255 -0.023780 0.010458 6 0.036492 -0.045274 0.051630 7 -0.158337 -0.047559 0.155288 8 0.084432 0.023843 0.044643 9 0.097920 0.143585 0.067592 10 0.067499 -0.051076 -0.133059 11 0.018357 0.128706 -0.038550 12 -0.451533 -0.103663 0.076621 13 -0.027884 -0.186855 0.205578 14 0.122187 -0.076345 -0.074288 15 -0.114990 -0.866139 0.265595 16 0.217450 -0.157014 0.026447 17 0.109912 -0.090089 0.078274 18 -0.284410 0.178412 0.077555 19 0.090734 -0.018618 0.098889 20 -0.240191 -0.182819 0.168960 21 -0.070296 -0.098483 0.085865 22 -0.112643 0.069658 -0.176484 23 -0.036815 0.023080 0.029606 24 -0.049022 0.031547 -0.005378 25 -0.087929 -0.279875 -0.070724 26 0.034589 0.004491 -0.051106 27 -0.004283 -0.079298 -0.045607 28 -0.048946 0.048972 -0.053913 29 -0.064777 -0.135393 -0.024768 30 -0.018957 0.080044 -0.025530 31 0.178134 0.064592 -0.057936 32 0.114844 -0.064890 -0.105897 33 -0.013710 0.099101 -0.068218 34 -0.053962 -0.168842 -0.128637 35 -0.116062 0.038135 -0.054241 36 0.051188 0.030688 0.014190 37 0.025976 0.079720 -0.201959 38 0.012467 0.054770 0.220224 39 0.244766 0.135560 0.064237 40 0.012882 0.132321 -0.071132 41 0.079575 0.148102 -0.109818 42 0.022789 0.130327 -0.059971 43 0.018405 -0.110863 0.096282 44 -0.057871 0.019574 0.247253 45 -0.070740 -0.116782 0.062976 46 -0.128182 0.096137 -0.057671 47 -0.027637 -0.052877 0.036948 48 -0.002880 -0.051008 0.340920 49 0.017624 -0.001919 -0.682028 50 -0.005530 -0.074875 0.263419 51 -0.079848 0.297181 0.540870 52 -0.042395 -0.130764 0.546354 53 0.026269 0.278915 0.646743 54 0.047079 -0.121536 0.539614 55 0.070946 0.355826 0.908081 56 -0.067140 -0.174513 0.338153 57 -0.076567 0.354943 0.884089 58 0.070676 -0.198797 0.220559 59 0.007312 0.280325 0.515841 60 -0.003681 -0.332534 1.042135 61 0.013639 0.059842 0.052519 62 -0.013134 0.012726 -0.076689 63 -0.051736 -0.043387 0.145861 64 -0.038783 -0.000522 -0.304421 65 0.048219 -0.041629 0.168447 66 0.064806 0.027679 -0.310210 67 0.020159 -0.371880 -0.246997 68 -0.008152 0.372364 -0.028257 69 0.093796 -0.386007 -0.407045 70 0.113352 0.401370 -0.164797 71 -0.121692 -0.332406 -0.385407 72 -0.103627 0.395711 -0.166246 73 -0.002518 0.013266 -0.046279 74 0.000127 -0.012057 0.204572 75 0.016483 0.023953 -0.068508 76 0.019503 0.002951 0.139084 77 -0.009138 0.022082 -0.080524 78 -0.013620 -0.002069 0.137907 79 -0.004132 0.090225 0.102948 80 0.001621 -0.087005 0.023294 81 -0.000807 0.093710 0.108148 82 -0.022485 -0.085428 0.052012 83 0.004353 0.088895 0.117020 84 0.022219 -0.086132 0.060049 85 0.011525 -0.036928 0.094569 86 0.020701 0.114777 -0.009549 87 -0.004474 -0.031798 0.108505 88 -0.001699 0.113360 0.013512 89 -0.009206 -0.038295 0.095154 90 -0.022004 0.112749 -0.002954 91 0.007548 -0.052262 -0.175939 92 0.009796 0.019912 -0.097412 93 0.001490 -0.068476 -0.192600 94 0.001410 0.013091 -0.117764 95 -0.009725 -0.051881 -0.180218 96 -0.011720 0.022394 -0.096054 97 0.000777 0.040965 0.150164 98 0.000722 0.001581 0.185401 99 -0.003258 0.042234 0.154511 100 -0.004022 0.002608 0.194434 101 0.003075 0.041099 0.154954 102 0.004984 0.002241 0.194455 103 0.001942 -0.006537 0.052491 104 0.001980 -0.030722 0.014423 105 0.001008 -0.008678 0.043963 106 0.001607 -0.030655 0.008943 107 -0.002655 -0.007179 0.045017 108 -0.002463 -0.030261 0.011926 109 -0.001850 -0.171661 -0.160542 110 -0.003387 -0.164040 -0.188530 111 0.001521 -0.170820 -0.160289 112 0.003462 -0.163472 -0.188594 113 -0.000753 -0.169156 -0.163342 114 -0.000997 -0.162483 -0.192927 115 0.002345 0.046666 -0.210407 116 0.000804 0.090830 -0.204630 117 -0.003077 0.046501 -0.209490 118 -0.002484 0.088828 -0.205569 119 0.000414 0.044705 -0.209435 120 -0.000188 0.088287 -0.201031 121 0.000464 0.073849 -0.344228 122 0.000782 0.059175 -0.336091 123 -0.000026 0.075498 -0.338117 124 0.000258 0.059705 -0.332146 125 -0.000544 0.073331 -0.352123 126 -0.000868 0.057749 -0.347474 127 0.000023 -0.028918 -0.205558 128 0.000204 -0.031380 -0.207187 129 0.000025 -0.029474 -0.210465 130 -0.000027 -0.031741 -0.209362 131 -0.000031 -0.027796 -0.197247 132 -0.000245 -0.029776 -0.195593 133 0.160876 0.196736 0.045285 134 0.539903 -0.273745 -0.115882 ---------------------------------------- Tot -0.199480 0.006573 0.769857 ---------------------------------------- Max 1.042135 Res 0.179494 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.866139 constrained Stress-tensor-Voigt (kbar): -20.64 -16.76 -8.04 0.06 -0.31 0.23 (Free)E + p*V (eV/cell) -118041.4179 Target enthalpy (eV/cell) -118091.5389 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 2.092 0.477 0.034 0.177 0.264 0.108 0.121 0.070 0.172 0.159 0.125 0.105 0.134 0.147 134 2.087 0.472 0.034 0.177 0.264 0.109 0.122 0.069 0.167 0.159 0.125 0.106 0.135 0.149 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.761 1.785 -0.010 1.712 1.846 1.680 -0.086 -0.104 -0.088 0.004 0.004 0.003 0.006 0.009 2 6.797 1.842 -0.030 1.684 1.902 1.672 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.782 1.844 -0.030 1.598 1.920 1.716 -0.063 -0.143 -0.088 0.006 0.005 0.003 0.005 0.007 4 6.757 1.804 -0.019 1.756 1.766 1.696 -0.100 -0.089 -0.083 0.008 0.006 0.004 0.003 0.005 5 6.787 1.845 -0.031 1.600 1.914 1.724 -0.061 -0.143 -0.090 0.006 0.006 0.003 0.005 0.007 6 6.758 1.804 -0.020 1.757 1.768 1.696 -0.100 -0.090 -0.083 0.008 0.006 0.004 0.003 0.005 7 6.786 1.896 -0.058 1.737 1.767 1.735 -0.108 -0.109 -0.109 0.007 0.007 0.006 0.006 0.009 8 6.795 1.865 -0.039 1.681 1.886 1.677 -0.090 -0.143 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.767 1.787 -0.011 1.717 1.846 1.684 -0.088 -0.104 -0.088 0.004 0.004 0.003 0.006 0.009 10 6.791 1.843 -0.029 1.684 1.900 1.667 -0.086 -0.144 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.794 1.844 -0.032 1.637 1.927 1.699 -0.072 -0.149 -0.087 0.005 0.006 0.003 0.006 0.007 12 6.809 1.775 -0.010 1.756 1.799 1.714 -0.095 -0.078 -0.077 0.007 0.006 0.004 0.003 0.004 25 6.797 1.886 -0.055 1.733 1.776 1.736 -0.108 -0.111 -0.096 0.009 0.006 0.008 0.007 0.006 26 6.806 1.859 -0.042 1.720 1.771 1.770 -0.091 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.802 1.888 -0.056 1.730 1.776 1.743 -0.108 -0.112 -0.096 0.009 0.007 0.008 0.007 0.006 28 6.808 1.859 -0.043 1.724 1.770 1.770 -0.092 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.817 1.858 -0.043 1.764 1.770 1.741 -0.105 -0.109 -0.094 0.007 0.008 0.006 0.008 0.006 30 6.807 1.855 -0.040 1.726 1.777 1.762 -0.094 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.794 1.861 -0.041 1.727 1.776 1.737 -0.095 -0.109 -0.094 0.006 0.007 0.005 0.007 0.006 32 6.764 1.825 -0.026 1.787 1.703 1.741 -0.103 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 33 6.797 1.861 -0.041 1.728 1.778 1.737 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.761 1.825 -0.026 1.785 1.701 1.741 -0.103 -0.085 -0.105 0.006 0.004 0.007 0.005 0.006 35 6.780 1.863 -0.040 1.719 1.767 1.728 -0.092 -0.107 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.818 1.888 -0.060 1.794 1.791 1.712 -0.123 -0.112 -0.108 0.007 0.007 0.008 0.006 0.009 49 6.843 1.858 -0.048 1.783 1.750 1.782 -0.110 -0.099 -0.111 0.007 0.008 0.006 0.008 0.007 50 6.824 1.855 -0.043 1.766 1.759 1.766 -0.106 -0.105 -0.104 0.007 0.008 0.006 0.008 0.007 51 6.823 1.855 -0.043 1.773 1.740 1.775 -0.106 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.813 1.855 -0.041 1.757 1.763 1.755 -0.102 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 53 6.820 1.855 -0.042 1.770 1.742 1.772 -0.105 -0.101 -0.106 0.007 0.007 0.006 0.008 0.007 54 6.814 1.855 -0.041 1.758 1.763 1.756 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 55 6.804 1.856 -0.040 1.747 1.753 1.762 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.831 1.857 -0.045 1.781 1.746 1.774 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.744 1.754 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.832 1.857 -0.045 1.782 1.746 1.775 -0.109 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.751 1.764 1.763 -0.100 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 60 6.811 1.856 -0.041 1.774 1.736 1.761 -0.104 -0.103 -0.101 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 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 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.213 0.439 0.225 1.973 1.980 1.970 1.991 1.962 0.011 0.006 0.005 0.002 0.007 0.239 0.204 0.199 14 11.177 0.334 0.248 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.206 0.236 0.250 15 11.215 0.443 0.223 1.973 1.981 1.970 1.991 1.963 0.011 0.005 0.005 0.002 0.008 0.241 0.201 0.198 16 11.181 0.343 0.244 1.969 1.981 1.974 1.976 1.971 0.007 0.003 0.008 0.007 0.007 0.204 0.235 0.251 17 11.154 0.344 0.235 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.225 0.209 18 11.161 0.324 0.259 1.963 1.982 1.972 1.977 1.971 0.008 0.003 0.008 0.007 0.008 0.198 0.232 0.250 19 11.187 0.361 0.222 1.974 1.982 1.974 1.982 1.972 0.007 0.004 0.007 0.004 0.007 0.234 0.229 0.229 20 11.128 0.025 0.447 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.242 0.245 21 11.187 0.363 0.222 1.973 1.982 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.229 0.229 22 11.130 0.019 0.452 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.005 0.005 0.252 0.243 0.248 23 11.177 0.368 0.218 1.973 1.981 1.973 1.983 1.971 0.007 0.005 0.007 0.004 0.008 0.229 0.225 0.226 24 11.126 0.439 0.194 1.979 1.986 1.977 1.978 1.974 0.009 0.003 0.002 0.006 0.010 0.205 0.138 0.225 37 11.212 0.285 0.305 1.982 1.979 1.969 1.976 1.972 0.002 0.003 0.005 0.006 0.005 0.231 0.248 0.243 38 11.201 0.381 0.214 1.977 1.978 1.975 1.980 1.977 0.005 0.005 0.007 0.005 0.005 0.237 0.227 0.228 39 11.203 0.361 0.237 1.976 1.978 1.972 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.220 0.230 0.244 40 11.204 0.393 0.207 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.004 0.006 0.236 0.225 0.227 41 11.200 0.365 0.233 1.975 1.979 1.973 1.977 1.978 0.004 0.006 0.008 0.006 0.005 0.220 0.228 0.244 42 11.205 0.394 0.206 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.004 0.006 0.236 0.225 0.228 43 11.233 0.419 0.204 1.974 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.214 0.229 0.250 44 11.199 0.357 0.243 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.235 0.213 45 11.203 0.393 0.207 1.976 1.979 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.239 46 11.197 0.391 0.216 1.980 1.977 1.970 1.975 1.974 0.006 0.007 0.010 0.007 0.006 0.239 0.223 0.216 47 11.225 0.410 0.208 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.214 0.228 0.250 48 11.194 0.350 0.246 1.979 1.976 1.971 1.980 1.975 0.006 0.006 0.008 0.006 0.005 0.240 0.234 0.213 61 11.177 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.232 62 11.148 0.312 0.245 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.229 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.231 64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.231 65 11.173 0.338 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.233 0.228 0.231 66 11.173 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.177 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.178 0.339 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.231 0.234 71 11.176 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 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 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 486 MB siesta: ============================== Begin CG move = 107 ============================== outcoor: Atomic coordinates (fractional): 0.49196358 0.44069378 0.37570680 2 1 O 0.48645916 0.91692552 0.37805798 2 2 O 0.98475823 0.15782277 0.38107037 2 3 O 0.99535785 0.65382494 0.37614970 2 4 O 0.65479180 0.15986181 0.38183040 2 5 O 0.64043462 0.65356001 0.37587180 2 6 O 0.81918341 0.43802374 0.37783320 2 7 O 0.81712909 0.89993854 0.38143828 2 8 O 0.14425757 0.44048219 0.37591771 2 9 O 0.14979919 0.91693776 0.37814077 2 10 O 0.32082495 0.18197077 0.37832845 2 11 O 0.31781874 0.66330538 0.37792984 2 12 O 0.64226765 0.32149691 0.37714716 3 13 Zn 0.64992094 0.83818960 0.36694219 3 14 Zn 0.99384950 0.32106359 0.37755753 3 15 Zn 0.98477338 0.83922565 0.36696335 3 16 Zn 0.31770696 0.34438691 0.36722324 3 17 Zn 0.31811868 0.84671559 0.36745846 3 18 Zn 0.48256664 0.08697061 0.36948112 3 19 Zn 0.68233856 0.50882348 0.34687988 3 20 Zn 0.16033521 0.08685342 0.36956737 3 21 Zn -0.04611961 0.50753068 0.34706575 3 22 Zn 0.81839938 0.06986257 0.37179883 3 23 Zn 0.81791724 0.60748030 0.39226714 3 24 Zn 0.64728453 0.34938835 0.32606251 2 25 O 0.65396079 0.83789940 0.32351054 2 26 O 0.98553981 0.34728174 0.32635885 2 27 O 0.98135301 0.83810801 0.32360631 2 28 O 0.31457899 0.34158286 0.32379952 2 29 O 0.31783475 0.83210776 0.32354098 2 30 O 0.48376739 0.08999602 0.32381482 2 31 O 0.48709812 0.59089210 0.32827637 2 32 O 0.15225127 0.08947189 0.32385235 2 33 O 0.14681989 0.59099381 0.32837822 2 34 O 0.81747404 0.09388210 0.32488784 2 35 O 0.81811315 0.57684146 0.31877776 2 36 O 0.81727726 0.39195415 0.30618402 3 37 Zn 0.81757487 0.92978761 0.30955325 3 38 Zn 0.15214218 0.42020739 0.30900233 3 39 Zn 0.15163889 0.92198435 0.31084195 3 40 Zn 0.47584145 0.42022521 0.30917529 3 41 Zn 0.48379515 0.92237218 0.31072096 3 42 Zn 0.64981551 0.17110958 0.31041569 3 43 Zn 0.65141998 0.68175295 0.30698160 3 44 Zn 0.31776375 0.17110901 0.30940523 3 45 Zn 0.31815858 0.67160590 0.30892881 3 46 Zn 0.98596193 0.17068673 0.31098995 3 47 Zn 0.98498090 0.68225322 0.30703756 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 0.16328836 0.59440539 0.36850581 1 133 Al 0.47126831 0.59466991 0.36838293 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: 108 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.0516 D Electric field for dipole correction = -0.000000 0.000000 0.001673 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.5741 -118091.3343 -118091.3343 0.0316 -4.0608 Dipole moment in unit cell = 0.0000 -0.0000 -6.6354 D Electric field for dipole correction = -0.000000 0.000000 0.001834 Ry/Bohr/e siesta: 2 -118091.5871 -118091.5505 -118091.5505 0.0134 -4.0238 Dipole moment in unit cell = 0.0000 -0.0000 -6.4033 D Electric field for dipole correction = -0.000000 0.000000 0.001770 Ry/Bohr/e siesta: 3 -118091.5691 -118091.4744 -118091.4744 0.0114 -4.0385 Dipole moment in unit cell = 0.0000 -0.0000 -6.1402 D Electric field for dipole correction = -0.000000 0.000000 0.001697 Ry/Bohr/e siesta: 4 -118091.5674 -118091.5338 -118091.5338 0.0037 -4.0622 Dipole moment in unit cell = 0.0000 -0.0000 -6.0770 D Electric field for dipole correction = -0.000000 0.000000 0.001680 Ry/Bohr/e siesta: 5 -118091.5681 -118091.5502 -118091.5502 0.0030 -4.0678 Dipole moment in unit cell = 0.0000 -0.0000 -6.1810 D Electric field for dipole correction = -0.000000 0.000000 0.001708 Ry/Bohr/e siesta: 6 -118091.5661 -118091.5612 -118091.5612 0.0009 -4.0529 Dipole moment in unit cell = 0.0000 -0.0000 -6.1871 D Electric field for dipole correction = -0.000000 0.000000 0.001710 Ry/Bohr/e siesta: 7 -118091.5661 -118091.5615 -118091.5615 0.0009 -4.0524 Dipole moment in unit cell = 0.0000 -0.0000 -6.1661 D Electric field for dipole correction = -0.000000 0.000000 0.001704 Ry/Bohr/e siesta: 8 -118091.5661 -118091.5639 -118091.5640 0.0006 -4.0561 Dipole moment in unit cell = 0.0000 -0.0000 -6.1766 D Electric field for dipole correction = -0.000000 0.000000 0.001707 Ry/Bohr/e siesta: 9 -118091.5661 -118091.5645 -118091.5645 0.0004 -4.0550 Dipole moment in unit cell = 0.0000 -0.0000 -6.1716 D Electric field for dipole correction = -0.000000 0.000000 0.001706 Ry/Bohr/e siesta: E_KS(eV) = -118091.5653 siesta: Atomic forces (eV/Ang): 1 -0.076294 0.076148 0.014074 2 -0.047248 0.053445 -0.014424 3 -0.001628 0.191096 0.003714 4 -0.038029 0.026381 -0.033481 5 -0.000751 0.004112 0.093197 6 0.000003 -0.023832 -0.001772 7 -0.102565 -0.024181 0.098786 8 0.026984 0.009708 0.059652 9 0.036946 0.066888 0.004544 10 -0.019443 -0.012567 -0.063125 11 0.009080 0.047335 -0.011932 12 -0.119317 -0.124043 -0.006869 13 -0.088460 -0.125590 0.091706 14 0.022938 0.000348 -0.038771 15 0.019411 -0.354103 0.231480 16 0.184460 -0.090747 0.010304 17 0.018115 -0.032669 0.014295 18 -0.068659 0.047528 0.014848 19 0.030046 0.024929 0.074470 20 -0.146318 -0.230701 0.022730 21 -0.029813 0.006423 0.052600 22 -0.017476 -0.271985 -0.094456 23 0.005721 0.067191 0.029350 24 -0.037661 0.040179 0.128726 25 -0.033902 -0.103628 0.007359 26 0.000048 0.012963 -0.028544 27 -0.017776 -0.009216 0.002986 28 -0.029581 0.041898 -0.026257 29 0.013545 -0.084837 0.033304 30 0.004963 0.068271 0.010781 31 0.095189 0.053500 -0.027915 32 0.107817 -0.038839 -0.026472 33 -0.021834 0.040896 -0.016689 34 -0.059452 -0.067696 -0.048053 35 -0.045454 0.031211 -0.015372 36 0.027536 0.023564 0.017558 37 -0.009886 0.065410 -0.107547 38 0.020708 0.030833 0.068905 39 0.118661 0.067259 0.000431 40 -0.013514 0.079513 -0.034136 41 0.026029 0.064962 -0.037068 42 0.006130 0.014875 0.004684 43 0.020783 -0.088347 0.056735 44 -0.116098 -0.022634 0.114964 45 -0.024379 -0.037136 0.029104 46 -0.083239 0.041587 -0.023108 47 -0.032506 -0.075587 0.016913 48 -0.005677 -0.066551 0.172975 49 0.009436 0.004093 -0.686153 50 -0.006028 -0.076548 0.320102 51 -0.075887 0.304502 0.588927 52 -0.038611 -0.132690 0.530069 53 0.031035 0.289421 0.633082 54 0.044680 -0.125900 0.512630 55 0.068042 0.357998 0.892425 56 -0.073402 -0.171087 0.386530 57 -0.077323 0.356596 0.875863 58 0.075818 -0.190642 0.294561 59 0.010387 0.268121 0.512924 60 -0.002838 -0.332312 1.060932 61 0.012805 0.055707 0.063022 62 -0.009423 0.018721 -0.074452 63 -0.051639 -0.023270 0.144015 64 -0.029339 -0.000534 -0.306794 65 0.048549 -0.025601 0.168257 66 0.051600 0.011695 -0.308234 67 0.005772 -0.376514 -0.236315 68 -0.011285 0.372011 -0.037725 69 0.108193 -0.384657 -0.398340 70 0.096585 0.397984 -0.163506 71 -0.120152 -0.341746 -0.385902 72 -0.083697 0.392974 -0.167957 73 -0.002647 0.013193 -0.050353 74 -0.000648 -0.012008 0.204330 75 0.016212 0.020466 -0.068871 76 0.018421 0.004314 0.141764 77 -0.008839 0.019213 -0.081281 78 -0.011754 0.001021 0.135967 79 -0.001878 0.090619 0.100039 80 0.002380 -0.087337 0.030702 81 -0.002323 0.094099 0.105599 82 -0.019973 -0.085190 0.050982 83 0.003883 0.090337 0.117318 84 0.018980 -0.086204 0.060494 85 0.010533 -0.036860 0.095970 86 0.020908 0.114759 -0.008469 87 -0.004715 -0.030953 0.110285 88 -0.003174 0.110983 0.011362 89 -0.007954 -0.039091 0.096655 90 -0.020747 0.113020 -0.002757 91 0.007405 -0.053115 -0.173807 92 0.007077 0.021697 -0.098785 93 0.002458 -0.069292 -0.192573 94 0.001971 0.014961 -0.116218 95 -0.010579 -0.053813 -0.180599 96 -0.009560 0.024347 -0.098132 97 0.000860 0.040713 0.149815 98 0.001063 0.002182 0.186242 99 -0.003052 0.042171 0.153714 100 -0.004071 0.002715 0.194253 101 0.002769 0.041192 0.154517 102 0.004710 0.002300 0.194855 103 0.001742 -0.006267 0.052197 104 0.001874 -0.031181 0.014150 105 0.001106 -0.008206 0.043922 106 0.001293 -0.031157 0.009430 107 -0.002537 -0.006846 0.044552 108 -0.001969 -0.030739 0.012313 109 -0.001791 -0.171172 -0.160414 110 -0.003240 -0.164370 -0.188867 111 0.001320 -0.170343 -0.160123 112 0.003101 -0.163915 -0.188601 113 -0.000607 -0.168945 -0.162969 114 -0.000784 -0.162815 -0.193043 115 0.002350 0.046526 -0.210189 116 0.000589 0.090844 -0.204531 117 -0.002916 0.046371 -0.209472 118 -0.002177 0.088972 -0.205653 119 0.000243 0.044635 -0.209318 120 -0.000278 0.088406 -0.201508 121 0.000440 0.073908 -0.344056 122 0.000745 0.059196 -0.335769 123 -0.000064 0.075564 -0.337982 124 0.000233 0.059704 -0.331916 125 -0.000476 0.073355 -0.352015 126 -0.000770 0.057807 -0.347169 127 0.000015 -0.028933 -0.205846 128 0.000206 -0.031435 -0.207459 129 0.000022 -0.029502 -0.210751 130 -0.000037 -0.031810 -0.209645 131 -0.000021 -0.027819 -0.197542 132 -0.000235 -0.029835 -0.195864 133 0.081626 0.072071 -0.009599 134 0.161312 -0.071691 -0.055676 ---------------------------------------- Tot -0.260536 -0.117293 0.806757 ---------------------------------------- Max 1.060932 Res 0.161394 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.354103 constrained Stress-tensor-Voigt (kbar): -20.50 -16.95 -7.60 0.05 -0.22 0.17 (Free)E + p*V (eV/cell) -118041.8871 Target enthalpy (eV/cell) -118091.5653 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 2.096 0.480 0.033 0.178 0.265 0.109 0.122 0.069 0.170 0.159 0.125 0.105 0.133 0.148 134 2.096 0.479 0.033 0.178 0.265 0.109 0.122 0.069 0.169 0.159 0.126 0.105 0.133 0.148 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.785 -0.009 1.712 1.845 1.679 -0.086 -0.104 -0.087 0.004 0.004 0.003 0.006 0.009 2 6.797 1.841 -0.030 1.683 1.904 1.672 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.786 1.843 -0.030 1.600 1.922 1.718 -0.062 -0.144 -0.089 0.006 0.006 0.003 0.005 0.007 4 6.756 1.804 -0.019 1.756 1.762 1.697 -0.099 -0.089 -0.083 0.008 0.006 0.004 0.003 0.005 5 6.790 1.844 -0.031 1.603 1.917 1.723 -0.062 -0.144 -0.090 0.006 0.006 0.003 0.006 0.007 6 6.757 1.805 -0.020 1.757 1.763 1.697 -0.099 -0.090 -0.083 0.008 0.006 0.005 0.003 0.005 7 6.782 1.896 -0.057 1.735 1.762 1.736 -0.108 -0.108 -0.108 0.007 0.007 0.006 0.006 0.009 8 6.797 1.863 -0.039 1.681 1.889 1.679 -0.089 -0.144 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.762 1.785 -0.010 1.713 1.844 1.681 -0.087 -0.103 -0.087 0.003 0.004 0.003 0.006 0.009 10 6.795 1.842 -0.030 1.684 1.903 1.669 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.795 1.843 -0.031 1.636 1.929 1.700 -0.072 -0.149 -0.087 0.005 0.006 0.003 0.006 0.007 12 6.804 1.773 -0.008 1.755 1.797 1.710 -0.094 -0.077 -0.075 0.007 0.006 0.004 0.003 0.003 25 6.795 1.886 -0.054 1.731 1.773 1.736 -0.108 -0.111 -0.095 0.009 0.007 0.008 0.007 0.006 26 6.807 1.859 -0.042 1.719 1.771 1.771 -0.091 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.800 1.887 -0.055 1.730 1.775 1.742 -0.108 -0.112 -0.096 0.009 0.007 0.008 0.007 0.006 28 6.808 1.859 -0.043 1.722 1.770 1.771 -0.091 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.815 1.858 -0.042 1.761 1.770 1.741 -0.104 -0.109 -0.093 0.007 0.008 0.006 0.008 0.006 30 6.805 1.855 -0.040 1.723 1.778 1.762 -0.094 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.796 1.861 -0.041 1.728 1.778 1.737 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.760 1.827 -0.026 1.787 1.699 1.738 -0.103 -0.084 -0.105 0.006 0.004 0.007 0.005 0.006 33 6.798 1.861 -0.041 1.728 1.781 1.737 -0.095 -0.111 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.759 1.827 -0.026 1.785 1.697 1.739 -0.102 -0.084 -0.105 0.006 0.004 0.007 0.005 0.006 35 6.782 1.863 -0.040 1.718 1.771 1.729 -0.092 -0.108 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.819 1.889 -0.061 1.797 1.788 1.713 -0.123 -0.112 -0.109 0.007 0.007 0.008 0.006 0.009 49 6.843 1.858 -0.048 1.784 1.750 1.783 -0.110 -0.099 -0.111 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.765 1.760 1.765 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.043 1.772 1.740 1.774 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.758 1.762 1.755 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 53 6.820 1.855 -0.043 1.771 1.742 1.773 -0.105 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 55 6.804 1.856 -0.040 1.746 1.754 1.762 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.830 1.857 -0.045 1.781 1.746 1.774 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.831 1.857 -0.045 1.781 1.745 1.774 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.751 1.764 1.762 -0.100 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 60 6.810 1.856 -0.041 1.774 1.735 1.761 -0.104 -0.103 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.042 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.213 0.436 0.225 1.973 1.980 1.971 1.991 1.962 0.011 0.006 0.005 0.002 0.007 0.239 0.206 0.199 14 11.178 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.206 0.235 0.250 15 11.213 0.440 0.224 1.973 1.980 1.970 1.991 1.962 0.011 0.006 0.005 0.002 0.007 0.240 0.204 0.198 16 11.179 0.341 0.244 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.007 0.007 0.205 0.235 0.250 17 11.155 0.346 0.235 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.225 0.209 18 11.162 0.324 0.259 1.963 1.982 1.972 1.977 1.970 0.008 0.003 0.008 0.007 0.008 0.198 0.232 0.250 19 11.185 0.359 0.223 1.973 1.982 1.974 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.229 0.229 20 11.134 0.037 0.441 1.978 1.978 1.981 1.976 1.977 0.005 0.006 0.004 0.006 0.005 0.254 0.242 0.245 21 11.185 0.362 0.222 1.972 1.982 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.229 0.229 22 11.134 0.034 0.443 1.978 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.252 0.243 0.247 23 11.175 0.367 0.218 1.973 1.981 1.973 1.983 1.970 0.007 0.005 0.007 0.004 0.008 0.229 0.224 0.226 24 11.121 0.441 0.192 1.979 1.986 1.978 1.978 1.974 0.009 0.003 0.002 0.006 0.010 0.204 0.135 0.224 37 11.212 0.287 0.303 1.982 1.979 1.969 1.976 1.972 0.002 0.003 0.005 0.006 0.005 0.230 0.247 0.243 38 11.200 0.381 0.214 1.977 1.978 1.975 1.980 1.976 0.005 0.005 0.007 0.004 0.005 0.237 0.227 0.227 39 11.203 0.363 0.235 1.976 1.978 1.972 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.220 0.230 0.244 40 11.204 0.391 0.208 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.225 0.227 41 11.202 0.368 0.231 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.228 0.244 42 11.204 0.392 0.207 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.225 0.227 43 11.230 0.413 0.206 1.974 1.980 1.977 1.979 1.977 0.005 0.005 0.008 0.006 0.006 0.215 0.229 0.250 44 11.200 0.356 0.244 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.236 0.213 45 11.201 0.391 0.208 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.201 0.397 0.213 1.981 1.977 1.970 1.975 1.974 0.006 0.007 0.010 0.007 0.006 0.238 0.224 0.215 47 11.224 0.408 0.208 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.214 0.228 0.249 48 11.197 0.352 0.246 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.235 0.213 61 11.177 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.230 0.232 62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.229 63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.231 64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.231 65 11.173 0.338 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.231 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.178 0.339 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.234 71 11.176 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.372 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 40. Mean atomic displacement = 0.0168 * Maximum dynamic memory allocated = 488 MB siesta: ============================== Begin CG move = 108 ============================== outcoor: Atomic coordinates (fractional): 0.49238266 0.44118678 0.37536417 2 1 O 0.48638318 0.91734754 0.37812268 2 2 O 0.98430423 0.15829003 0.38124826 2 3 O 0.99555224 0.65357756 0.37557952 2 4 O 0.65508784 0.16005705 0.38229355 2 5 O 0.63996652 0.65360866 0.37536952 2 6 O 0.81917087 0.43769327 0.37791123 2 7 O 0.81685007 0.89966156 0.38167837 2 8 O 0.14462369 0.44062687 0.37559157 2 9 O 0.14979775 0.91702826 0.37814850 2 10 O 0.32082855 0.18222909 0.37844350 2 11 O 0.31769462 0.66268821 0.37764542 2 12 O 0.64143497 0.32113216 0.37772026 3 13 Zn 0.64964649 0.83845251 0.36693076 3 14 Zn 0.99446529 0.32054735 0.37813794 3 15 Zn 0.98555353 0.83969383 0.36688700 3 16 Zn 0.31768669 0.34419452 0.36708865 3 17 Zn 0.31840627 0.84669249 0.36744027 3 18 Zn 0.48268571 0.08737858 0.36961125 3 19 Zn 0.68170682 0.50587438 0.34677740 3 20 Zn 0.16013666 0.08724852 0.36961812 3 21 Zn -0.04569399 0.50403608 0.34695028 3 22 Zn 0.81839645 0.07018713 0.37187908 3 23 Zn 0.81770957 0.60849410 0.39161027 3 24 Zn 0.64725616 0.34925840 0.32605620 2 25 O 0.65387052 0.83780785 0.32346709 2 26 O 0.98545399 0.34685448 0.32630997 2 27 O 0.98107821 0.83810291 0.32353922 2 28 O 0.31453140 0.34159288 0.32387484 2 29 O 0.31798399 0.83214708 0.32364431 2 30 O 0.48383169 0.09026879 0.32386706 2 31 O 0.48723041 0.59075932 0.32813452 2 32 O 0.15232415 0.08935429 0.32392581 2 33 O 0.14687774 0.59127177 0.32819325 2 34 O 0.81746292 0.09373704 0.32498681 2 35 O 0.81832940 0.57657674 0.31885609 2 36 O 0.81714135 0.39207619 0.30608129 3 37 Zn 0.81763120 0.92975471 0.30946764 3 38 Zn 0.15217124 0.42009333 0.30885896 3 39 Zn 0.15154422 0.92201076 0.31090259 3 40 Zn 0.47575274 0.42023760 0.30918602 3 41 Zn 0.48375208 0.92202104 0.31088052 3 42 Zn 0.64994209 0.17061568 0.31047019 3 43 Zn 0.65055889 0.68132769 0.30702532 3 44 Zn 0.31772265 0.17119228 0.30939277 3 45 Zn 0.31800716 0.67155175 0.30891038 3 46 Zn 0.98587673 0.16999716 0.31101328 3 47 Zn 0.98474152 0.68163159 0.30710717 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 0.16388775 0.59459853 0.36808690 1 133 Al 0.47146187 0.59478192 0.36800003 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: 109 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.0758 D Electric field for dipole correction = -0.000000 0.000000 0.001679 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.5965 -118091.7167 -118091.7167 0.0554 -4.0756 Dipole moment in unit cell = 0.0000 -0.0000 -6.6824 D Electric field for dipole correction = -0.000000 0.000000 0.001847 Ry/Bohr/e siesta: 2 -118091.6020 -118091.5806 -118091.5806 0.0098 -4.0043 Dipole moment in unit cell = 0.0000 -0.0000 -6.4978 D Electric field for dipole correction = -0.000000 0.000000 0.001796 Ry/Bohr/e siesta: 3 -118091.5939 -118091.6201 -118091.6202 0.0152 -4.0260 Dipole moment in unit cell = 0.0000 -0.0000 -6.2292 D Electric field for dipole correction = -0.000000 0.000000 0.001722 Ry/Bohr/e siesta: 4 -118091.5923 -118091.5955 -118091.5956 0.0033 -4.0589 Dipole moment in unit cell = 0.0000 -0.0000 -6.1294 D Electric field for dipole correction = -0.000000 0.000000 0.001694 Ry/Bohr/e siesta: 5 -118091.5930 -118091.5940 -118091.5940 0.0025 -4.0710 Dipole moment in unit cell = 0.0000 -0.0000 -6.2093 D Electric field for dipole correction = -0.000000 0.000000 0.001716 Ry/Bohr/e siesta: 6 -118091.5915 -118091.5901 -118091.5901 0.0008 -4.0617 Dipole moment in unit cell = 0.0000 -0.0000 -6.2116 D Electric field for dipole correction = -0.000000 0.000000 0.001717 Ry/Bohr/e siesta: 7 -118091.5915 -118091.5901 -118091.5901 0.0009 -4.0614 Dipole moment in unit cell = 0.0000 -0.0000 -6.1961 D Electric field for dipole correction = -0.000000 0.000000 0.001713 Ry/Bohr/e siesta: 8 -118091.5914 -118091.5903 -118091.5903 0.0005 -4.0623 Dipole moment in unit cell = 0.0000 -0.0000 -6.2033 D Electric field for dipole correction = -0.000000 0.000000 0.001715 Ry/Bohr/e siesta: E_KS(eV) = -118091.5904 siesta: Atomic forces (eV/Ang): 1 -0.070185 -0.066025 0.054565 2 -0.050597 0.059367 -0.026598 3 0.072147 -0.016989 0.037216 4 -0.039722 0.034495 0.026830 5 -0.028762 -0.126945 0.040756 6 0.070510 0.002927 0.055463 7 -0.106658 -0.045463 0.121332 8 0.139783 0.024985 -0.014638 9 -0.021750 0.002627 0.054864 10 0.089127 0.057323 -0.053399 11 -0.003183 0.025866 -0.013353 12 0.025551 -0.013806 0.035381 13 -0.018210 0.016325 0.190228 14 0.087554 -0.030359 -0.049528 15 -0.009575 -0.061873 0.096744 16 -0.104968 -0.154586 0.027926 17 0.040623 0.009491 0.052518 18 -0.128743 0.058850 0.049872 19 0.044407 -0.032761 0.045558 20 0.014072 -0.161161 0.109017 21 -0.022050 -0.073786 0.052085 22 -0.075901 0.173173 0.056741 23 -0.037297 -0.076129 0.020433 24 0.024864 -0.034302 -0.013977 25 -0.046979 -0.228838 -0.091436 26 0.022942 0.022722 -0.022968 27 0.015422 -0.112351 -0.112456 28 -0.002532 0.041802 -0.032302 29 -0.002082 -0.082207 -0.048125 30 -0.031992 0.041600 -0.022542 31 0.067531 0.013098 -0.016838 32 0.050265 -0.036626 -0.095457 33 -0.011636 0.064270 -0.012614 34 -0.004736 -0.111291 -0.106977 35 -0.046130 0.011919 0.008917 36 -0.031700 -0.008901 0.053614 37 0.000915 0.030220 -0.109361 38 -0.008547 0.008679 0.125498 39 0.123691 0.055662 0.076461 40 0.004342 0.039411 -0.072099 41 0.013891 0.044073 -0.067528 42 0.030708 0.117250 -0.063882 43 0.011030 0.012360 0.041231 44 0.043328 0.006715 0.136703 45 -0.010432 -0.059337 0.036157 46 -0.080081 0.072832 -0.035166 47 -0.017561 0.044868 0.003211 48 -0.022339 -0.005192 0.184099 49 0.012093 0.006334 -0.761309 50 -0.005560 -0.063812 0.295765 51 -0.073785 0.296349 0.550613 52 -0.035848 -0.123809 0.544871 53 0.025747 0.283842 0.640091 54 0.040406 -0.121068 0.539483 55 0.073523 0.356837 0.904809 56 -0.077209 -0.174111 0.389375 57 -0.076766 0.352547 0.888741 58 0.077802 -0.192398 0.294613 59 0.005065 0.274589 0.523067 60 -0.001672 -0.331795 1.054148 61 0.008175 0.053993 0.053854 62 -0.007691 0.035600 -0.065734 63 -0.047646 -0.036557 0.147369 64 -0.024980 0.007286 -0.307992 65 0.049036 -0.035095 0.163144 66 0.043299 0.031206 -0.307673 67 0.014257 -0.377428 -0.246110 68 -0.006013 0.376008 -0.034329 69 0.102859 -0.388575 -0.404780 70 0.100587 0.384466 -0.153267 71 -0.123737 -0.345856 -0.388216 72 -0.092161 0.387850 -0.158031 73 -0.001715 0.014738 -0.049724 74 -0.000912 -0.015122 0.200688 75 0.015348 0.023439 -0.069468 76 0.017100 0.001899 0.139869 77 -0.008826 0.021841 -0.079843 78 -0.010508 -0.002794 0.135517 79 -0.003148 0.090178 0.103956 80 0.001372 -0.087463 0.027198 81 -0.001166 0.093488 0.110421 82 -0.020144 -0.083451 0.048444 83 0.003904 0.090056 0.118944 84 0.020244 -0.085348 0.057305 85 0.010140 -0.038349 0.094590 86 0.019895 0.115304 -0.005876 87 -0.003974 -0.032434 0.108754 88 -0.002589 0.112057 0.012008 89 -0.008310 -0.039878 0.096540 90 -0.020278 0.113468 -0.000722 91 0.007648 -0.050896 -0.175729 92 0.007313 0.019551 -0.097912 93 0.001408 -0.066370 -0.193180 94 0.001692 0.013119 -0.115758 95 -0.009780 -0.051583 -0.181140 96 -0.009520 0.022776 -0.096163 97 0.000677 0.041115 0.150320 98 0.000902 0.001784 0.185580 99 -0.002941 0.042564 0.154410 100 -0.003838 0.002410 0.193657 101 0.002833 0.041427 0.154756 102 0.004601 0.002003 0.193965 103 0.001944 -0.006878 0.052451 104 0.001947 -0.030565 0.013658 105 0.000936 -0.008729 0.044244 106 0.001243 -0.030594 0.008937 107 -0.002573 -0.007395 0.045207 108 -0.002018 -0.030089 0.011968 109 -0.001682 -0.171781 -0.160356 110 -0.003135 -0.163839 -0.188437 111 0.001375 -0.170942 -0.160223 112 0.003118 -0.163286 -0.188293 113 -0.000774 -0.169552 -0.162994 114 -0.000907 -0.162317 -0.192503 115 0.002212 0.046614 -0.210414 116 0.000522 0.090796 -0.204239 117 -0.002911 0.046405 -0.209461 118 -0.002200 0.088877 -0.205259 119 0.000376 0.044670 -0.209476 120 -0.000189 0.088359 -0.201165 121 0.000421 0.073784 -0.344783 122 0.000703 0.059055 -0.336713 123 -0.000021 0.075427 -0.338711 124 0.000267 0.059562 -0.332842 125 -0.000474 0.073255 -0.352695 126 -0.000777 0.057653 -0.348101 127 0.000014 -0.028816 -0.204831 128 0.000201 -0.031274 -0.206463 129 0.000026 -0.029388 -0.209737 130 -0.000033 -0.031654 -0.208646 131 -0.000024 -0.027697 -0.196524 132 -0.000236 -0.029671 -0.194866 133 -0.178387 0.003455 -0.015271 134 0.118066 -0.015395 -0.020097 ---------------------------------------- Tot -0.117405 0.017961 0.669448 ---------------------------------------- Max 1.054148 Res 0.161314 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.228838 constrained Stress-tensor-Voigt (kbar): -20.41 -17.13 -7.87 -0.03 -0.27 0.10 (Free)E + p*V (eV/cell) -118041.5059 Target enthalpy (eV/cell) -118091.5904 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 2.090 0.474 0.034 0.177 0.265 0.109 0.121 0.069 0.169 0.159 0.125 0.106 0.135 0.149 134 2.091 0.473 0.034 0.177 0.264 0.109 0.121 0.069 0.169 0.159 0.126 0.106 0.135 0.149 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.763 1.786 -0.010 1.716 1.845 1.681 -0.088 -0.104 -0.088 0.004 0.004 0.003 0.006 0.009 2 6.796 1.841 -0.030 1.683 1.903 1.672 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.788 1.843 -0.030 1.600 1.921 1.720 -0.061 -0.143 -0.089 0.006 0.006 0.003 0.005 0.007 4 6.755 1.803 -0.018 1.755 1.766 1.695 -0.099 -0.089 -0.083 0.007 0.006 0.004 0.003 0.005 5 6.789 1.845 -0.031 1.602 1.914 1.724 -0.061 -0.143 -0.090 0.006 0.006 0.003 0.006 0.007 6 6.759 1.804 -0.020 1.756 1.767 1.699 -0.100 -0.090 -0.084 0.008 0.006 0.004 0.003 0.005 7 6.782 1.896 -0.057 1.736 1.764 1.733 -0.108 -0.108 -0.108 0.007 0.007 0.006 0.006 0.009 8 6.793 1.865 -0.039 1.680 1.885 1.677 -0.089 -0.143 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.763 1.786 -0.010 1.715 1.844 1.682 -0.088 -0.104 -0.088 0.004 0.004 0.003 0.006 0.009 10 6.795 1.842 -0.030 1.685 1.903 1.669 -0.087 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.795 1.843 -0.031 1.637 1.929 1.699 -0.072 -0.149 -0.087 0.005 0.006 0.003 0.006 0.007 12 6.807 1.774 -0.009 1.757 1.797 1.714 -0.095 -0.078 -0.076 0.007 0.006 0.004 0.003 0.004 25 6.797 1.886 -0.054 1.731 1.775 1.737 -0.107 -0.111 -0.096 0.009 0.006 0.008 0.007 0.006 26 6.807 1.859 -0.042 1.720 1.772 1.770 -0.091 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.801 1.887 -0.056 1.728 1.776 1.743 -0.108 -0.111 -0.097 0.009 0.007 0.008 0.007 0.006 28 6.809 1.859 -0.043 1.723 1.771 1.770 -0.092 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.816 1.858 -0.042 1.762 1.770 1.742 -0.105 -0.109 -0.094 0.007 0.008 0.006 0.008 0.006 30 6.806 1.855 -0.040 1.725 1.777 1.762 -0.094 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.796 1.861 -0.041 1.728 1.777 1.736 -0.095 -0.110 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.765 1.826 -0.027 1.787 1.704 1.741 -0.103 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 33 6.798 1.861 -0.041 1.729 1.780 1.737 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.762 1.826 -0.026 1.784 1.702 1.741 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.783 1.863 -0.040 1.721 1.769 1.728 -0.093 -0.108 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.817 1.888 -0.060 1.792 1.792 1.712 -0.122 -0.113 -0.108 0.007 0.007 0.008 0.006 0.009 49 6.844 1.859 -0.048 1.784 1.750 1.783 -0.110 -0.099 -0.112 0.007 0.008 0.006 0.008 0.007 50 6.823 1.855 -0.043 1.765 1.760 1.765 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.007 51 6.823 1.855 -0.043 1.773 1.740 1.775 -0.106 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.813 1.855 -0.041 1.758 1.762 1.755 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 53 6.820 1.855 -0.043 1.771 1.742 1.773 -0.105 -0.101 -0.106 0.007 0.007 0.006 0.008 0.007 54 6.814 1.855 -0.041 1.758 1.763 1.756 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 55 6.804 1.856 -0.040 1.746 1.754 1.762 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.830 1.857 -0.045 1.780 1.746 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.744 1.754 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.830 1.857 -0.045 1.781 1.746 1.774 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.751 1.764 1.763 -0.100 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 60 6.810 1.856 -0.041 1.774 1.735 1.761 -0.104 -0.103 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 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 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.214 0.439 0.226 1.973 1.980 1.970 1.991 1.962 0.011 0.006 0.005 0.002 0.007 0.239 0.204 0.200 14 11.179 0.337 0.246 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.206 0.235 0.250 15 11.213 0.441 0.225 1.973 1.980 1.970 1.991 1.961 0.011 0.006 0.005 0.002 0.007 0.239 0.202 0.199 16 11.180 0.342 0.244 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.007 0.007 0.205 0.235 0.250 17 11.154 0.344 0.236 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.226 0.209 18 11.161 0.324 0.259 1.963 1.982 1.972 1.977 1.971 0.008 0.003 0.008 0.007 0.008 0.198 0.232 0.250 19 11.186 0.360 0.223 1.974 1.982 1.974 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.229 0.228 20 11.130 0.029 0.445 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.242 0.246 21 11.186 0.363 0.222 1.973 1.983 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.229 0.229 22 11.130 0.027 0.446 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.252 0.243 0.247 23 11.176 0.369 0.217 1.973 1.981 1.973 1.983 1.971 0.007 0.005 0.007 0.004 0.008 0.229 0.224 0.225 24 11.124 0.440 0.193 1.979 1.986 1.977 1.977 1.974 0.009 0.003 0.002 0.006 0.010 0.205 0.137 0.225 37 11.214 0.288 0.303 1.982 1.979 1.969 1.976 1.972 0.002 0.003 0.005 0.006 0.005 0.231 0.248 0.243 38 11.200 0.380 0.214 1.977 1.978 1.975 1.980 1.977 0.005 0.005 0.007 0.004 0.005 0.236 0.227 0.228 39 11.204 0.363 0.236 1.976 1.978 1.972 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.220 0.230 0.244 40 11.204 0.392 0.207 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.004 0.006 0.236 0.226 0.227 41 11.202 0.367 0.232 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.228 0.244 42 11.205 0.393 0.206 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.004 0.006 0.236 0.226 0.228 43 11.229 0.413 0.207 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.214 0.229 0.250 44 11.198 0.356 0.243 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.234 0.213 45 11.201 0.392 0.207 1.976 1.979 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.200 0.396 0.214 1.981 1.977 1.970 1.975 1.974 0.006 0.007 0.010 0.008 0.006 0.238 0.224 0.216 47 11.223 0.408 0.208 1.974 1.981 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.214 0.228 0.249 48 11.194 0.351 0.245 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.234 0.213 61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.232 62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.230 63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.231 64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 65 11.173 0.338 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.177 0.349 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 71 11.176 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.372 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 489 MB siesta: ============================== Begin CG move = 109 ============================== outcoor: Atomic coordinates (fractional): 0.49237183 0.44117403 0.37537303 2 1 O 0.48638515 0.91733663 0.37812101 2 2 O 0.98431597 0.15827795 0.38124366 2 3 O 0.99554721 0.65358396 0.37559426 2 4 O 0.65508019 0.16005200 0.38228158 2 5 O 0.63997862 0.65360740 0.37538250 2 6 O 0.81917120 0.43770181 0.37790922 2 7 O 0.81685729 0.89966872 0.38167216 2 8 O 0.14461422 0.44062313 0.37560000 2 9 O 0.14979778 0.91702592 0.37814830 2 10 O 0.32082845 0.18222241 0.37844052 2 11 O 0.31769783 0.66270416 0.37765277 2 12 O 0.64145650 0.32114159 0.37770544 3 13 Zn 0.64965359 0.83844572 0.36693106 3 14 Zn 0.99444937 0.32056069 0.37812293 3 15 Zn 0.98553336 0.83968173 0.36688897 3 16 Zn 0.31768721 0.34419949 0.36709213 3 17 Zn 0.31839884 0.84669309 0.36744074 3 18 Zn 0.48268263 0.08736803 0.36960788 3 19 Zn 0.68172315 0.50595063 0.34678005 3 20 Zn 0.16014179 0.08723830 0.36961681 3 21 Zn -0.04570499 0.50412642 0.34695326 3 22 Zn 0.81839652 0.07017874 0.37187701 3 23 Zn 0.81771494 0.60846789 0.39162725 3 24 Zn 0.64725689 0.34926176 0.32605637 2 25 O 0.65387285 0.83781022 0.32346821 2 26 O 0.98545621 0.34686553 0.32631124 2 27 O 0.98108531 0.83810305 0.32354096 2 28 O 0.31453263 0.34159262 0.32387289 2 29 O 0.31798013 0.83214607 0.32364164 2 30 O 0.48383003 0.09026174 0.32386571 2 31 O 0.48722699 0.59076275 0.32813819 2 32 O 0.15232226 0.08935733 0.32392391 2 33 O 0.14687624 0.59126458 0.32819803 2 34 O 0.81746320 0.09374079 0.32498425 2 35 O 0.81832381 0.57658359 0.31885406 2 36 O 0.81714486 0.39207304 0.30608395 3 37 Zn 0.81762974 0.92975556 0.30946985 3 38 Zn 0.15217049 0.42009628 0.30886267 3 39 Zn 0.15154667 0.92201008 0.31090103 3 40 Zn 0.47575503 0.42023728 0.30918574 3 41 Zn 0.48375319 0.92203012 0.31087639 3 42 Zn 0.64993882 0.17062845 0.31046878 3 43 Zn 0.65058115 0.68133868 0.30702419 3 44 Zn 0.31772371 0.17119013 0.30939309 3 45 Zn 0.31801107 0.67155315 0.30891086 3 46 Zn 0.98587893 0.17001499 0.31101268 3 47 Zn 0.98474771 0.68164766 0.30710537 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 0.16387226 0.59459354 0.36809773 1 133 Al 0.47145686 0.59477902 0.36800993 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: 110 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Dipole moment in unit cell = 0.0000 -0.0000 -6.2043 D Electric field for dipole correction = -0.000000 0.000000 0.001715 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.5913 -118091.5870 -118091.5870 0.0004 -4.0611 Dipole moment in unit cell = 0.0000 -0.0000 -6.1705 D Electric field for dipole correction = -0.000000 0.000000 0.001706 Ry/Bohr/e siesta: E_KS(eV) = -118091.5917 siesta: Atomic forces (eV/Ang): 1 -0.071893 -0.063572 0.055759 2 -0.050887 0.058240 -0.026855 3 0.071824 -0.013288 0.036173 4 -0.039665 0.033664 0.026973 5 -0.029340 -0.124175 0.040385 6 0.068030 0.001478 0.054802 7 -0.106819 -0.045395 0.120483 8 0.138123 0.025604 -0.014962 9 -0.020367 0.003634 0.055549 10 0.087510 0.055799 -0.053737 11 -0.002968 0.026479 -0.014085 12 0.021791 -0.015823 0.033422 13 -0.018115 0.013694 0.190687 14 0.086232 -0.029637 -0.049066 15 -0.010310 -0.067427 0.100953 16 -0.098165 -0.154747 0.027636 17 0.040334 0.009312 0.052462 18 -0.128035 0.059410 0.048924 19 0.045986 -0.030256 0.047985 20 0.009004 -0.169975 0.110632 21 -0.022538 -0.071891 0.051945 22 -0.075191 0.162597 0.053021 23 -0.033186 -0.070376 0.022550 24 0.023804 -0.034242 -0.008527 25 -0.046712 -0.226716 -0.087191 26 0.022496 0.022434 -0.021446 27 0.014635 -0.110107 -0.108156 28 -0.002680 0.041670 -0.030927 29 -0.001577 -0.082060 -0.045745 30 -0.031436 0.041662 -0.020464 31 0.068025 0.013742 -0.014951 32 0.050911 -0.037605 -0.091338 33 -0.011980 0.063968 -0.011290 34 -0.005882 -0.111903 -0.103011 35 -0.046157 0.011919 0.009969 36 -0.030841 -0.010002 0.054937 37 -0.000021 0.030700 -0.110182 38 -0.008120 0.009145 0.123858 39 0.120476 0.056904 0.074647 40 0.004307 0.040158 -0.073037 41 0.014360 0.044493 -0.067734 42 0.030588 0.115770 -0.065662 43 0.011205 0.011591 0.043789 44 0.041379 0.006947 0.134594 45 -0.010536 -0.059185 0.035561 46 -0.080068 0.072996 -0.036068 47 -0.017862 0.043022 0.002842 48 -0.022774 -0.006033 0.183090 49 0.011941 0.006448 -0.758666 50 -0.005528 -0.063758 0.297218 51 -0.073857 0.296134 0.552069 52 -0.036053 -0.123806 0.546021 53 0.025965 0.283470 0.641248 54 0.040585 -0.120930 0.540625 55 0.073551 0.356743 0.905794 56 -0.077031 -0.174005 0.390898 57 -0.076967 0.352358 0.889765 58 0.077551 -0.192290 0.296329 59 0.005233 0.274411 0.523999 60 -0.001749 -0.331531 1.055197 61 0.008337 0.054129 0.053147 62 -0.007724 0.035042 -0.066631 63 -0.047808 -0.036223 0.146381 64 -0.025111 0.007105 -0.308474 65 0.049043 -0.034803 0.162352 66 0.043595 0.030699 -0.308099 67 0.013988 -0.377113 -0.246530 68 -0.006151 0.375604 -0.035244 69 0.102994 -0.388180 -0.405186 70 0.100547 0.384513 -0.154173 71 -0.123600 -0.345445 -0.388906 72 -0.092006 0.387624 -0.158986 73 -0.001789 0.014784 -0.048954 74 -0.000889 -0.015076 0.201130 75 0.015398 0.023410 -0.068634 76 0.017143 0.001866 0.140200 77 -0.008834 0.021800 -0.079135 78 -0.010565 -0.002731 0.135877 79 -0.003055 0.089896 0.104418 80 0.001398 -0.087122 0.027936 81 -0.001270 0.093210 0.110932 82 -0.020177 -0.083227 0.049264 83 0.003919 0.089708 0.119571 84 0.020217 -0.085040 0.058146 85 0.010174 -0.038350 0.094261 86 0.019916 0.115217 -0.005970 87 -0.004007 -0.032427 0.108437 88 -0.002601 0.111962 0.011933 89 -0.008313 -0.039886 0.096153 90 -0.020295 0.113395 -0.000809 91 0.007639 -0.050812 -0.176161 92 0.007317 0.019515 -0.098512 93 0.001434 -0.066288 -0.193666 94 0.001696 0.013073 -0.116366 95 -0.009799 -0.051477 -0.181595 96 -0.009528 0.022727 -0.096810 97 0.000694 0.041261 0.150540 98 0.000916 0.001934 0.185678 99 -0.002944 0.042689 0.154627 100 -0.003852 0.002558 0.193746 101 0.002831 0.041564 0.154998 102 0.004606 0.002152 0.194055 103 0.001941 -0.007135 0.052508 104 0.001945 -0.030717 0.013753 105 0.000931 -0.009006 0.044330 106 0.001227 -0.030742 0.009066 107 -0.002559 -0.007670 0.045243 108 -0.002006 -0.030240 0.012070 109 -0.001682 -0.171635 -0.160907 110 -0.003137 -0.163679 -0.188930 111 0.001378 -0.170797 -0.160768 112 0.003122 -0.163131 -0.188764 113 -0.000772 -0.169413 -0.163546 114 -0.000907 -0.162155 -0.192991 115 0.002217 0.046563 -0.210813 116 0.000524 0.090695 -0.204619 117 -0.002912 0.046352 -0.209871 118 -0.002199 0.088771 -0.205642 119 0.000374 0.044616 -0.209881 120 -0.000193 0.088255 -0.201551 121 0.000418 0.074289 -0.341931 122 0.000707 0.059555 -0.333877 123 -0.000012 0.075939 -0.335860 124 0.000254 0.060044 -0.330007 125 -0.000468 0.073753 -0.349842 126 -0.000765 0.058147 -0.345254 127 0.000014 -0.029293 -0.208341 128 0.000200 -0.031754 -0.209966 129 0.000027 -0.029864 -0.213245 130 -0.000032 -0.032133 -0.212150 131 -0.000025 -0.028171 -0.200036 132 -0.000236 -0.030150 -0.198373 133 -0.173552 0.005503 -0.015788 134 0.121026 -0.016329 -0.022111 ---------------------------------------- Tot -0.121132 0.007566 0.696538 ---------------------------------------- Max 1.055197 Res 0.161303 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.226716 constrained Stress-tensor-Voigt (kbar): -20.41 -17.13 -7.88 -0.02 -0.27 0.10 (Free)E + p*V (eV/cell) -118041.4941 Target enthalpy (eV/cell) -118091.5917 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 2.091 0.474 0.034 0.177 0.265 0.109 0.121 0.069 0.169 0.159 0.125 0.106 0.134 0.149 134 2.091 0.473 0.034 0.177 0.264 0.109 0.121 0.069 0.169 0.159 0.126 0.106 0.134 0.149 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.763 1.786 -0.010 1.716 1.845 1.681 -0.088 -0.104 -0.088 0.004 0.004 0.003 0.006 0.009 2 6.796 1.841 -0.030 1.683 1.903 1.672 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.788 1.843 -0.030 1.600 1.921 1.720 -0.061 -0.143 -0.089 0.006 0.006 0.003 0.005 0.007 4 6.755 1.803 -0.018 1.755 1.765 1.695 -0.099 -0.089 -0.083 0.007 0.006 0.004 0.003 0.005 5 6.789 1.845 -0.031 1.602 1.914 1.724 -0.061 -0.143 -0.090 0.006 0.006 0.003 0.006 0.007 6 6.759 1.804 -0.020 1.756 1.766 1.699 -0.100 -0.090 -0.084 0.008 0.006 0.004 0.003 0.005 7 6.782 1.896 -0.057 1.735 1.764 1.733 -0.108 -0.108 -0.108 0.007 0.007 0.006 0.006 0.009 8 6.793 1.865 -0.039 1.680 1.885 1.677 -0.089 -0.143 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.763 1.786 -0.010 1.715 1.844 1.682 -0.088 -0.104 -0.088 0.004 0.004 0.003 0.006 0.009 10 6.795 1.842 -0.030 1.685 1.903 1.669 -0.087 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.795 1.843 -0.032 1.637 1.929 1.699 -0.072 -0.149 -0.087 0.005 0.006 0.003 0.006 0.007 12 6.807 1.774 -0.009 1.757 1.797 1.713 -0.095 -0.078 -0.076 0.007 0.006 0.004 0.003 0.004 25 6.796 1.886 -0.054 1.731 1.775 1.737 -0.108 -0.111 -0.096 0.009 0.006 0.008 0.007 0.006 26 6.807 1.859 -0.042 1.720 1.772 1.770 -0.091 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.801 1.887 -0.056 1.728 1.776 1.743 -0.108 -0.111 -0.097 0.009 0.007 0.008 0.007 0.006 28 6.808 1.859 -0.043 1.723 1.771 1.770 -0.092 -0.109 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.816 1.858 -0.042 1.762 1.770 1.742 -0.105 -0.109 -0.094 0.007 0.008 0.006 0.008 0.006 30 6.806 1.855 -0.040 1.725 1.777 1.762 -0.094 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.795 1.861 -0.041 1.728 1.777 1.736 -0.095 -0.110 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.765 1.826 -0.027 1.787 1.704 1.741 -0.103 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 33 6.798 1.861 -0.041 1.729 1.780 1.737 -0.095 -0.111 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.762 1.826 -0.026 1.784 1.702 1.741 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.782 1.863 -0.040 1.721 1.769 1.728 -0.093 -0.108 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.817 1.888 -0.060 1.792 1.792 1.712 -0.122 -0.112 -0.108 0.007 0.007 0.008 0.006 0.009 49 6.844 1.859 -0.048 1.784 1.750 1.783 -0.110 -0.099 -0.112 0.007 0.008 0.006 0.008 0.007 50 6.823 1.855 -0.043 1.765 1.760 1.765 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.007 51 6.823 1.855 -0.043 1.773 1.740 1.775 -0.106 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.813 1.855 -0.041 1.758 1.762 1.755 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 53 6.820 1.855 -0.043 1.771 1.742 1.773 -0.105 -0.101 -0.106 0.007 0.007 0.006 0.008 0.007 54 6.814 1.855 -0.041 1.758 1.762 1.756 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 55 6.804 1.856 -0.040 1.746 1.754 1.762 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.830 1.857 -0.045 1.781 1.746 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.744 1.754 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.830 1.857 -0.045 1.781 1.746 1.774 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.751 1.764 1.763 -0.100 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 60 6.810 1.856 -0.041 1.774 1.735 1.761 -0.104 -0.103 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 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 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.214 0.439 0.226 1.973 1.980 1.970 1.991 1.962 0.011 0.006 0.005 0.002 0.007 0.238 0.204 0.200 14 11.179 0.337 0.246 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.206 0.235 0.250 15 11.213 0.441 0.225 1.973 1.980 1.970 1.991 1.961 0.011 0.006 0.005 0.002 0.007 0.239 0.202 0.199 16 11.180 0.342 0.244 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.007 0.007 0.205 0.235 0.250 17 11.154 0.344 0.236 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.226 0.209 18 11.161 0.324 0.259 1.963 1.982 1.972 1.977 1.971 0.008 0.003 0.008 0.007 0.008 0.198 0.232 0.250 19 11.186 0.360 0.223 1.974 1.982 1.974 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.229 0.228 20 11.130 0.029 0.445 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.242 0.246 21 11.186 0.363 0.222 1.973 1.983 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.229 0.229 22 11.130 0.027 0.446 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.005 0.005 0.252 0.243 0.247 23 11.176 0.369 0.217 1.973 1.981 1.973 1.983 1.971 0.007 0.005 0.007 0.004 0.008 0.229 0.224 0.225 24 11.124 0.440 0.193 1.979 1.986 1.977 1.977 1.974 0.009 0.003 0.002 0.006 0.010 0.205 0.137 0.225 37 11.213 0.288 0.303 1.982 1.979 1.969 1.976 1.972 0.002 0.003 0.005 0.006 0.005 0.231 0.248 0.243 38 11.200 0.380 0.214 1.977 1.978 1.975 1.980 1.977 0.005 0.005 0.007 0.004 0.005 0.237 0.227 0.228 39 11.203 0.363 0.236 1.976 1.978 1.972 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.220 0.230 0.244 40 11.204 0.392 0.207 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 41 11.201 0.367 0.232 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.228 0.244 42 11.205 0.393 0.206 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.228 43 11.229 0.413 0.207 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.214 0.229 0.250 44 11.198 0.356 0.243 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.234 0.213 45 11.201 0.392 0.207 1.976 1.979 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.200 0.396 0.214 1.981 1.977 1.970 1.975 1.974 0.006 0.007 0.010 0.008 0.006 0.238 0.224 0.216 47 11.224 0.408 0.208 1.974 1.981 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.214 0.228 0.249 48 11.194 0.351 0.245 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.234 0.213 61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.232 62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.230 63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.231 64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 65 11.173 0.338 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.233 0.228 0.232 66 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.177 0.349 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 71 11.176 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.004 0.006 0.005 0.006 0.226 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.372 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 41. Mean atomic displacement = 0.0163 * Maximum dynamic memory allocated = 489 MB siesta: ============================== Begin CG move = 110 ============================== outcoor: Atomic coordinates (fractional): 0.49208719 0.44108085 0.37521672 2 1 O 0.48591345 0.91805562 0.37812354 2 2 O 0.98457471 0.15852260 0.38143247 2 3 O 0.99536347 0.65364323 0.37522534 2 4 O 0.65505468 0.15931320 0.38268422 2 5 O 0.64019608 0.65365317 0.37510881 2 6 O 0.81828761 0.43714030 0.37816496 2 7 O 0.81778571 0.89964938 0.38182155 2 8 O 0.14471300 0.44075382 0.37545530 2 9 O 0.15051316 0.91748717 0.37806508 2 10 O 0.32080676 0.18259749 0.37850068 2 11 O 0.31778620 0.66214439 0.37750174 2 12 O 0.64070432 0.32097415 0.37843626 3 13 Zn 0.65016050 0.83842626 0.36684167 3 14 Zn 0.99481155 0.31970825 0.37871072 3 15 Zn 0.98529549 0.83892412 0.36687927 3 16 Zn 0.31800272 0.34412598 0.36708124 3 17 Zn 0.31755923 0.84709754 0.36750842 3 18 Zn 0.48314545 0.08744939 0.36978157 3 19 Zn 0.68133870 0.50260676 0.34688860 3 20 Zn 0.15981329 0.08701513 0.36973948 3 21 Zn -0.04601189 0.50274485 0.34695716 3 22 Zn 0.81812272 0.06991516 0.37197248 3 23 Zn 0.81775921 0.60896036 0.39113678 3 24 Zn 0.64685390 0.34756011 0.32590767 2 25 O 0.65399155 0.83790288 0.32340125 2 26 O 0.98551377 0.34577502 0.32609701 2 27 O 0.98086408 0.83839479 0.32344119 2 28 O 0.31448520 0.34101808 0.32385190 2 29 O 0.31783100 0.83246997 0.32368276 2 30 O 0.48443356 0.09055700 0.32387888 2 31 O 0.48773973 0.59039984 0.32788435 2 32 O 0.15227703 0.08972557 0.32395853 2 33 O 0.14687004 0.59067278 0.32789362 2 34 O 0.81707726 0.09372010 0.32507250 2 35 O 0.81822815 0.57632069 0.31900167 2 36 O 0.81704612 0.39237921 0.30582733 3 37 Zn 0.81760412 0.92979654 0.30961249 3 38 Zn 0.15317787 0.42041700 0.30888209 3 39 Zn 0.15151328 0.92231396 0.31082428 3 40 Zn 0.47580826 0.42056172 0.30908157 3 41 Zn 0.48397236 0.92259626 0.31088357 3 42 Zn 0.65012235 0.17035244 0.31058068 3 43 Zn 0.65029543 0.68107953 0.30727838 3 44 Zn 0.31760765 0.17083090 0.30944283 3 45 Zn 0.31724577 0.67203142 0.30883788 3 46 Zn 0.98567090 0.16981991 0.31103430 3 47 Zn 0.98438767 0.68115405 0.30745850 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 0.16288614 0.59477262 0.36776784 1 133 Al 0.47258803 0.59474449 0.36769570 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: 111 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -5.6889 D Electric field for dipole correction = -0.000000 0.000000 0.001572 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.6157 -118091.6147 -118091.6147 0.0194 -4.0961 Dipole moment in unit cell = 0.0000 -0.0000 -7.3588 D Electric field for dipole correction = -0.000000 0.000000 0.002034 Ry/Bohr/e siesta: 2 -118091.6488 -118091.5725 -118091.5725 0.0256 -3.9586 Dipole moment in unit cell = 0.0000 -0.0000 -6.3254 D Electric field for dipole correction = -0.000000 0.000000 0.001748 Ry/Bohr/e siesta: 3 -118091.6043 -118091.6050 -118091.6054 0.0116 -4.0416 Dipole moment in unit cell = 0.0000 -0.0000 -6.3471 D Electric field for dipole correction = -0.000000 0.000000 0.001754 Ry/Bohr/e siesta: 4 -118091.6043 -118091.6029 -118091.6029 0.0091 -4.0422 Dipole moment in unit cell = 0.0000 -0.0000 -6.0005 D Electric field for dipole correction = -0.000000 0.000000 0.001659 Ry/Bohr/e siesta: 5 -118091.6057 -118091.6016 -118091.6017 0.0032 -4.0827 Dipole moment in unit cell = 0.0000 -0.0000 -6.0283 D Electric field for dipole correction = -0.000000 0.000000 0.001666 Ry/Bohr/e siesta: 6 -118091.6042 -118091.6013 -118091.6013 0.0011 -4.0722 Dipole moment in unit cell = 0.0000 -0.0000 -6.0333 D Electric field for dipole correction = -0.000000 0.000000 0.001668 Ry/Bohr/e siesta: 7 -118091.6041 -118091.6013 -118091.6013 0.0015 -4.0693 Dipole moment in unit cell = 0.0000 -0.0000 -6.0279 D Electric field for dipole correction = -0.000000 0.000000 0.001666 Ry/Bohr/e siesta: 8 -118091.6039 -118091.6023 -118091.6023 0.0005 -4.0715 Dipole moment in unit cell = 0.0000 -0.0000 -6.0298 D Electric field for dipole correction = -0.000000 0.000000 0.001667 Ry/Bohr/e siesta: E_KS(eV) = -118091.6023 siesta: Atomic forces (eV/Ang): 1 0.031726 -0.059919 0.062238 2 0.099124 -0.132294 -0.070459 3 -0.041537 -0.281501 0.079164 4 -0.073248 0.047818 0.039854 5 0.000155 0.042768 0.006140 6 0.089378 0.024293 0.045561 7 -0.019110 -0.042386 0.100469 8 -0.029052 -0.026291 -0.023681 9 -0.143649 -0.029511 0.054576 10 -0.275237 -0.027450 -0.001424 11 -0.008045 -0.063712 -0.011783 12 0.013677 -0.060435 -0.072893 13 0.042630 -0.127046 -0.014954 14 -0.051738 0.095357 0.013542 15 0.012836 0.377752 -0.108020 16 0.099232 0.028078 -0.000027 17 -0.052737 0.020119 -0.001155 18 0.192349 -0.117255 -0.011807 19 -0.085416 0.019135 -0.056898 20 0.097876 0.177046 -0.021308 21 0.087477 0.066105 -0.028146 22 -0.075950 0.071344 0.015136 23 0.059496 0.018482 -0.016500 24 -0.015297 -0.053626 -0.051457 25 0.011202 -0.084693 -0.107804 26 -0.003069 0.036479 0.045438 27 -0.018731 0.060964 -0.086127 28 0.048496 0.008319 0.048870 29 0.096845 -0.029087 -0.030216 30 -0.005673 0.030673 -0.035732 31 -0.036070 -0.029205 0.029502 32 0.008946 -0.028275 -0.013546 33 -0.031025 -0.014727 0.012505 34 -0.008305 -0.071303 0.022456 35 0.042043 -0.027646 0.072061 36 -0.082949 -0.062084 0.129511 37 0.016781 -0.072709 0.064624 38 -0.008961 0.030226 -0.023247 39 -0.053705 -0.050391 0.040593 40 0.007643 0.006367 -0.034278 41 -0.037087 -0.085581 -0.023481 42 -0.027243 0.014209 -0.070643 43 -0.000793 0.091181 -0.024581 44 0.081893 -0.002527 -0.066481 45 0.041054 0.005300 -0.006575 46 0.051992 0.026888 -0.025997 47 -0.014810 0.069151 -0.019139 48 -0.002110 0.065391 -0.134635 49 0.004861 0.041304 -0.929815 50 -0.005427 -0.052005 0.339095 51 -0.066845 0.297187 0.546686 52 -0.028528 -0.117764 0.545108 53 0.026906 0.287092 0.611829 54 0.032533 -0.118409 0.552890 55 0.078094 0.356388 0.902579 56 -0.078246 -0.174633 0.478984 57 -0.080387 0.345905 0.888302 58 0.076889 -0.186847 0.421098 59 0.004419 0.266553 0.531965 60 -0.002800 -0.326708 1.050742 61 0.001950 0.047258 0.056973 62 -0.002922 0.070909 -0.064545 63 -0.041144 -0.027826 0.147800 64 -0.008207 0.019836 -0.306408 65 0.048243 -0.025390 0.158378 66 0.019342 0.034481 -0.302249 67 0.005190 -0.383686 -0.246865 68 -0.001041 0.378118 -0.042417 69 0.124078 -0.396001 -0.403660 70 0.083978 0.362391 -0.136919 71 -0.134777 -0.367356 -0.395609 72 -0.079323 0.375064 -0.145238 73 -0.000731 0.016039 -0.054952 74 -0.001867 -0.020043 0.196213 75 0.013698 0.022735 -0.071128 76 0.014395 0.000484 0.140331 77 -0.008227 0.021053 -0.078876 78 -0.007295 -0.003341 0.131933 79 -0.001729 0.089966 0.104279 80 0.000970 -0.087452 0.031724 81 -0.002695 0.093800 0.113983 82 -0.017167 -0.081226 0.044832 83 0.004247 0.092098 0.122446 84 0.017754 -0.084368 0.053649 85 0.008281 -0.040488 0.095024 86 0.019234 0.115679 -0.001404 87 -0.003219 -0.033015 0.109117 88 -0.003711 0.110465 0.010712 89 -0.007194 -0.042426 0.098588 90 -0.018456 0.114423 0.002499 91 0.008198 -0.048939 -0.175159 92 0.004701 0.019083 -0.098781 93 0.001431 -0.063585 -0.194790 94 0.001712 0.013379 -0.113396 95 -0.010385 -0.050934 -0.182145 96 -0.006940 0.023206 -0.096300 97 0.000519 0.041302 0.150416 98 0.001120 0.002070 0.185671 99 -0.002489 0.043093 0.154368 100 -0.003632 0.002265 0.192727 101 0.002529 0.042043 0.154577 102 0.004212 0.001729 0.193322 103 0.001912 -0.007423 0.052491 104 0.001946 -0.030453 0.012671 105 0.000923 -0.008926 0.044683 106 0.000779 -0.030553 0.008831 107 -0.002546 -0.007773 0.045449 108 -0.001554 -0.029928 0.012009 109 -0.001513 -0.171897 -0.160283 110 -0.002858 -0.163459 -0.188478 111 0.001259 -0.171018 -0.160335 112 0.002739 -0.162947 -0.188047 113 -0.000824 -0.169988 -0.162698 114 -0.000818 -0.161950 -0.192160 115 0.002097 0.046495 -0.210619 116 0.000178 0.090680 -0.203932 117 -0.002739 0.046203 -0.209634 118 -0.001895 0.088873 -0.205011 119 0.000328 0.044531 -0.209628 120 -0.000154 0.088367 -0.201437 121 0.000363 0.073921 -0.344472 122 0.000646 0.059072 -0.336457 123 -0.000031 0.075548 -0.338433 124 0.000249 0.059546 -0.332693 125 -0.000432 0.073344 -0.352401 126 -0.000654 0.057700 -0.347819 127 0.000004 -0.028862 -0.205221 128 0.000199 -0.031318 -0.206863 129 0.000031 -0.029453 -0.210125 130 -0.000039 -0.031714 -0.209054 131 -0.000018 -0.027745 -0.196919 132 -0.000227 -0.029711 -0.195260 133 0.198168 -0.007787 0.047089 134 -0.214306 0.088491 0.031316 ---------------------------------------- Tot -0.003382 0.458610 -0.146010 ---------------------------------------- Max 1.050742 Res 0.165972 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.377752 constrained Stress-tensor-Voigt (kbar): -20.23 -17.38 -7.89 0.08 -0.27 0.12 (Free)E + p*V (eV/cell) -118041.4215 Target enthalpy (eV/cell) -118091.6023 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 2.096 0.476 0.034 0.178 0.265 0.110 0.121 0.069 0.170 0.159 0.125 0.106 0.135 0.149 134 2.093 0.473 0.034 0.177 0.265 0.109 0.121 0.069 0.170 0.159 0.125 0.106 0.136 0.149 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.766 1.787 -0.011 1.719 1.844 1.683 -0.089 -0.103 -0.089 0.004 0.004 0.003 0.006 0.009 2 6.795 1.841 -0.030 1.681 1.904 1.673 -0.085 -0.145 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.789 1.842 -0.030 1.599 1.920 1.723 -0.060 -0.142 -0.090 0.006 0.006 0.003 0.005 0.007 4 6.762 1.803 -0.019 1.755 1.770 1.701 -0.100 -0.090 -0.084 0.008 0.006 0.004 0.003 0.005 5 6.788 1.845 -0.031 1.601 1.913 1.724 -0.061 -0.142 -0.090 0.006 0.006 0.003 0.005 0.007 6 6.762 1.804 -0.020 1.756 1.770 1.701 -0.100 -0.090 -0.085 0.008 0.006 0.004 0.003 0.005 7 6.781 1.897 -0.057 1.734 1.763 1.732 -0.107 -0.108 -0.108 0.007 0.007 0.006 0.006 0.009 8 6.793 1.866 -0.039 1.679 1.884 1.678 -0.089 -0.143 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.762 1.786 -0.010 1.716 1.842 1.681 -0.088 -0.103 -0.088 0.004 0.004 0.003 0.006 0.009 10 6.798 1.841 -0.030 1.683 1.906 1.671 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.795 1.843 -0.031 1.636 1.931 1.699 -0.072 -0.150 -0.088 0.005 0.006 0.003 0.006 0.007 12 6.797 1.769 -0.006 1.754 1.795 1.706 -0.093 -0.077 -0.074 0.007 0.006 0.004 0.003 0.003 25 6.795 1.886 -0.054 1.727 1.777 1.738 -0.106 -0.111 -0.097 0.009 0.006 0.008 0.006 0.006 26 6.810 1.859 -0.043 1.722 1.773 1.772 -0.092 -0.110 -0.105 0.006 0.008 0.005 0.008 0.007 27 6.797 1.886 -0.055 1.724 1.777 1.742 -0.106 -0.111 -0.097 0.009 0.007 0.008 0.006 0.006 28 6.810 1.859 -0.043 1.723 1.773 1.771 -0.092 -0.110 -0.105 0.006 0.008 0.005 0.008 0.007 29 6.816 1.858 -0.042 1.761 1.770 1.743 -0.105 -0.109 -0.094 0.007 0.008 0.006 0.008 0.006 30 6.805 1.855 -0.040 1.723 1.777 1.762 -0.094 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.797 1.861 -0.041 1.729 1.778 1.736 -0.095 -0.110 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.766 1.825 -0.027 1.785 1.705 1.743 -0.103 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 33 6.799 1.861 -0.041 1.731 1.780 1.735 -0.095 -0.111 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.766 1.826 -0.027 1.784 1.705 1.744 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.785 1.863 -0.040 1.723 1.769 1.730 -0.093 -0.108 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.816 1.887 -0.059 1.789 1.793 1.712 -0.122 -0.113 -0.108 0.007 0.007 0.008 0.006 0.009 49 6.847 1.859 -0.049 1.786 1.749 1.785 -0.111 -0.098 -0.112 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.764 1.760 1.765 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.823 1.855 -0.043 1.773 1.741 1.775 -0.106 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.758 1.762 1.756 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 53 6.821 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.814 1.855 -0.041 1.758 1.762 1.756 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 55 6.804 1.856 -0.040 1.745 1.755 1.761 -0.099 -0.108 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.828 1.857 -0.044 1.779 1.746 1.772 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.855 -0.040 1.744 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.828 1.856 -0.044 1.779 1.746 1.772 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.811 1.856 -0.042 1.775 1.734 1.762 -0.105 -0.103 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 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 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.041 1.770 1.745 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.216 0.443 0.226 1.973 1.980 1.970 1.991 1.962 0.011 0.006 0.005 0.002 0.008 0.238 0.202 0.199 14 11.182 0.343 0.243 1.968 1.981 1.975 1.977 1.973 0.007 0.003 0.008 0.006 0.007 0.206 0.235 0.251 15 11.213 0.443 0.225 1.973 1.980 1.970 1.992 1.961 0.011 0.006 0.005 0.002 0.007 0.238 0.202 0.198 16 11.181 0.343 0.243 1.968 1.981 1.975 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.205 0.235 0.250 17 11.153 0.343 0.236 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.007 0.230 0.226 0.209 18 11.160 0.323 0.259 1.963 1.982 1.972 1.977 1.970 0.008 0.003 0.008 0.007 0.008 0.198 0.232 0.250 19 11.186 0.360 0.223 1.974 1.982 1.974 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.235 0.230 0.228 20 11.131 0.024 0.449 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.243 0.247 21 11.184 0.361 0.222 1.973 1.982 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.229 0.228 22 11.132 0.024 0.448 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.243 0.248 23 11.176 0.369 0.216 1.973 1.981 1.973 1.983 1.971 0.007 0.005 0.007 0.004 0.008 0.229 0.224 0.224 24 11.124 0.436 0.195 1.979 1.987 1.977 1.977 1.973 0.009 0.003 0.002 0.006 0.010 0.206 0.139 0.225 37 11.215 0.289 0.303 1.982 1.979 1.968 1.976 1.973 0.002 0.003 0.005 0.006 0.005 0.231 0.248 0.244 38 11.198 0.378 0.215 1.976 1.978 1.975 1.980 1.976 0.005 0.005 0.007 0.004 0.005 0.236 0.227 0.228 39 11.201 0.359 0.237 1.975 1.978 1.972 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.220 0.230 0.245 40 11.204 0.392 0.207 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 41 11.202 0.366 0.233 1.975 1.979 1.973 1.978 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.229 0.244 42 11.205 0.394 0.206 1.976 1.980 1.976 1.981 1.975 0.006 0.005 0.007 0.004 0.006 0.236 0.226 0.227 43 11.224 0.405 0.210 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.215 0.229 0.249 44 11.194 0.356 0.242 1.979 1.976 1.972 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.239 0.233 0.212 45 11.200 0.390 0.208 1.976 1.979 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.199 0.395 0.214 1.980 1.977 1.970 1.975 1.974 0.006 0.007 0.010 0.008 0.006 0.238 0.224 0.215 47 11.221 0.405 0.209 1.974 1.981 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.215 0.228 0.248 48 11.193 0.352 0.243 1.979 1.976 1.972 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.234 0.213 61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.231 0.232 62 11.149 0.313 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.230 63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.231 64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 65 11.173 0.338 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.175 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.176 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.230 0.233 71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.372 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 490 MB siesta: ============================== Begin CG move = 111 ============================== outcoor: Atomic coordinates (fractional): 0.49218973 0.44111441 0.37527303 2 1 O 0.48608337 0.91779662 0.37812263 2 2 O 0.98448151 0.15843447 0.38136445 2 3 O 0.99542966 0.65362188 0.37535824 2 4 O 0.65506387 0.15957934 0.38253918 2 5 O 0.64011774 0.65363668 0.37520740 2 6 O 0.81860591 0.43734257 0.37807284 2 7 O 0.81745126 0.89965635 0.38176774 2 8 O 0.14467742 0.44070674 0.37550743 2 9 O 0.15025546 0.91732101 0.37809506 2 10 O 0.32081457 0.18246238 0.37847901 2 11 O 0.31775437 0.66234604 0.37755615 2 12 O 0.64097528 0.32103447 0.37817300 3 13 Zn 0.64997790 0.83843327 0.36687387 3 14 Zn 0.99468108 0.32001533 0.37849898 3 15 Zn 0.98538118 0.83919703 0.36688277 3 16 Zn 0.31788906 0.34415246 0.36708516 3 17 Zn 0.31786168 0.84695184 0.36748404 3 18 Zn 0.48297873 0.08742008 0.36971900 3 19 Zn 0.68147719 0.50381132 0.34684950 3 20 Zn 0.15993163 0.08709553 0.36969529 3 21 Zn -0.04590134 0.50324254 0.34695576 3 22 Zn 0.81822135 0.07001011 0.37193809 3 23 Zn 0.81774326 0.60878296 0.39131346 3 24 Zn 0.64699907 0.34817310 0.32596123 2 25 O 0.65394879 0.83786950 0.32342537 2 26 O 0.98549303 0.34616786 0.32617418 2 27 O 0.98094377 0.83828969 0.32347713 2 28 O 0.31450228 0.34122505 0.32385946 2 29 O 0.31788472 0.83235329 0.32366794 2 30 O 0.48421615 0.09045064 0.32387413 2 31 O 0.48755502 0.59053057 0.32797579 2 32 O 0.15229333 0.08959292 0.32394606 2 33 O 0.14687228 0.59088597 0.32800328 2 34 O 0.81721629 0.09372755 0.32504071 2 35 O 0.81826261 0.57641539 0.31894850 2 36 O 0.81708169 0.39226892 0.30591977 3 37 Zn 0.81761335 0.92978178 0.30956111 3 38 Zn 0.15281498 0.42030147 0.30887509 3 39 Zn 0.15152531 0.92220449 0.31085192 3 40 Zn 0.47578909 0.42044484 0.30911909 3 41 Zn 0.48389341 0.92239232 0.31088098 3 42 Zn 0.65005624 0.17045187 0.31054037 3 43 Zn 0.65039836 0.68117288 0.30718682 3 44 Zn 0.31764946 0.17096030 0.30942491 3 45 Zn 0.31752146 0.67185913 0.30886417 3 46 Zn 0.98574584 0.16989018 0.31102651 3 47 Zn 0.98451737 0.68133186 0.30733129 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 0.16324137 0.59470811 0.36788668 1 133 Al 0.47218055 0.59475693 0.36780890 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: 112 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.1733 D Electric field for dipole correction = -0.000000 0.000000 0.001706 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.6099 -118091.6002 -118091.6002 0.0055 -4.0632 Dipole moment in unit cell = 0.0000 -0.0000 -5.7660 D Electric field for dipole correction = -0.000000 0.000000 0.001594 Ry/Bohr/e siesta: 2 -118091.6180 -118091.6109 -118091.6109 0.0063 -4.0953 Dipole moment in unit cell = 0.0000 -0.0000 -5.9931 D Electric field for dipole correction = -0.000000 0.000000 0.001656 Ry/Bohr/e siesta: 3 -118091.6112 -118091.6059 -118091.6059 0.0026 -4.0772 Dipole moment in unit cell = 0.0000 -0.0000 -6.1078 D Electric field for dipole correction = -0.000000 0.000000 0.001688 Ry/Bohr/e siesta: 4 -118091.6098 -118091.6076 -118091.6076 0.0010 -4.0644 Dipole moment in unit cell = 0.0000 -0.0000 -6.1088 D Electric field for dipole correction = -0.000000 0.000000 0.001688 Ry/Bohr/e siesta: 5 -118091.6097 -118091.6082 -118091.6083 0.0009 -4.0637 Dipole moment in unit cell = 0.0000 -0.0000 -6.0843 D Electric field for dipole correction = -0.000000 0.000000 0.001682 Ry/Bohr/e siesta: 6 -118091.6099 -118091.6094 -118091.6094 0.0005 -4.0692 Dipole moment in unit cell = 0.0000 -0.0000 -6.0865 D Electric field for dipole correction = -0.000000 0.000000 0.001682 Ry/Bohr/e siesta: 7 -118091.6099 -118091.6094 -118091.6095 0.0004 -4.0687 Dipole moment in unit cell = 0.0000 -0.0000 -6.0922 D Electric field for dipole correction = -0.000000 0.000000 0.001684 Ry/Bohr/e siesta: E_KS(eV) = -118091.6095 siesta: Atomic forces (eV/Ang): 1 -0.006963 -0.062131 0.060826 2 0.046319 -0.063718 -0.054364 3 -0.001408 -0.186861 0.064529 4 -0.062553 0.043096 0.039411 5 -0.009259 -0.018956 0.017719 6 0.081038 0.014183 0.047808 7 -0.049901 -0.044569 0.109142 8 0.029124 -0.008746 -0.020328 9 -0.097812 -0.019293 0.055718 10 -0.147070 0.001806 -0.019468 11 -0.007109 -0.032682 -0.013429 12 0.016942 -0.045747 -0.035947 13 0.019231 -0.078828 0.065889 14 0.002981 0.054196 -0.017716 15 0.000917 0.207210 -0.068527 16 0.031692 -0.039567 0.007379 17 -0.022218 0.017294 0.015044 18 0.081382 -0.053276 0.009863 19 -0.040111 -0.000582 -0.019316 20 0.059900 0.098278 0.032173 21 0.054518 0.017555 0.000909 22 -0.072045 0.119540 0.034585 23 0.029399 -0.011466 0.000174 24 0.000787 -0.052224 -0.057745 25 -0.008545 -0.138824 -0.101364 26 0.006148 0.032038 0.020850 27 -0.004805 -0.000833 -0.097077 28 0.029923 0.020460 0.020475 29 0.062298 -0.046982 -0.037352 30 -0.015114 0.035088 -0.031383 31 0.001541 -0.012488 0.012583 32 0.022732 -0.032788 -0.038115 33 -0.023520 0.013222 0.003049 34 -0.006804 -0.085144 -0.020775 35 0.010989 -0.013470 0.046973 36 -0.065957 -0.042443 0.101056 37 0.010663 -0.033908 -0.004953 38 -0.013324 0.017694 0.026725 39 0.005263 -0.009115 0.051346 40 -0.000423 0.011971 -0.053354 41 -0.016662 -0.033623 -0.036990 42 -0.010373 0.039767 -0.068230 43 0.010187 0.062194 0.004943 44 0.069106 0.001325 0.004440 45 0.024625 -0.017317 0.009761 46 0.003698 0.047455 -0.021026 47 -0.015131 0.061830 -0.010188 48 -0.011355 0.037484 -0.027257 49 0.007396 0.028184 -0.868514 50 -0.005688 -0.056202 0.325085 51 -0.068837 0.296516 0.549758 52 -0.031151 -0.120096 0.545059 53 0.026166 0.285667 0.622718 54 0.035622 -0.119504 0.548495 55 0.076656 0.356964 0.905391 56 -0.077900 -0.174138 0.450275 57 -0.079331 0.348887 0.889663 58 0.077137 -0.188907 0.380585 59 0.004696 0.269968 0.530109 60 -0.002460 -0.328640 1.052588 61 0.004354 0.049558 0.055127 62 -0.004657 0.057771 -0.065565 63 -0.043684 -0.031064 0.147038 64 -0.014200 0.015173 -0.307248 65 0.048559 -0.029040 0.159663 66 0.027936 0.033201 -0.304476 67 0.008419 -0.381433 -0.247003 68 -0.002933 0.377487 -0.039901 69 0.116330 -0.393120 -0.404157 70 0.090069 0.370688 -0.143172 71 -0.130756 -0.359223 -0.393167 72 -0.083948 0.379822 -0.150349 73 -0.001129 0.015614 -0.053234 74 -0.001426 -0.018096 0.197789 75 0.014405 0.023013 -0.070717 76 0.015386 0.001107 0.140164 77 -0.008506 0.021414 -0.079482 78 -0.008478 -0.003061 0.133243 79 -0.002259 0.090055 0.104056 80 0.001130 -0.087620 0.030009 81 -0.002191 0.093645 0.112760 82 -0.018293 -0.082209 0.046259 83 0.004176 0.091265 0.121140 84 0.018657 -0.084859 0.055116 85 0.008938 -0.039734 0.094904 86 0.019513 0.115514 -0.002950 87 -0.003485 -0.032813 0.109068 88 -0.003336 0.110942 0.011147 89 -0.007592 -0.041523 0.097876 90 -0.019141 0.114047 0.001347 91 0.008029 -0.049636 -0.175389 92 0.005590 0.019313 -0.098465 93 0.001412 -0.064614 -0.194310 94 0.001721 0.013361 -0.114252 95 -0.010186 -0.051194 -0.181815 96 -0.007832 0.023130 -0.096251 97 0.000571 0.041225 0.150248 98 0.001042 0.001995 0.185546 99 -0.002659 0.042886 0.154250 100 -0.003735 0.002315 0.192994 101 0.002640 0.041814 0.154514 102 0.004361 0.001853 0.193479 103 0.001930 -0.007192 0.052333 104 0.001952 -0.030505 0.012887 105 0.000923 -0.008834 0.044372 106 0.000939 -0.030588 0.008758 107 -0.002547 -0.007617 0.045202 108 -0.001719 -0.030006 0.011864 109 -0.001578 -0.171868 -0.160230 110 -0.002956 -0.163615 -0.188401 111 0.001308 -0.171002 -0.160222 112 0.002869 -0.163089 -0.188071 113 -0.000807 -0.169855 -0.162735 114 -0.000843 -0.162100 -0.192242 115 0.002136 0.046558 -0.210464 116 0.000299 0.090734 -0.203989 117 -0.002796 0.046293 -0.209495 118 -0.002000 0.088888 -0.205050 119 0.000344 0.044597 -0.209496 120 -0.000166 0.088378 -0.201289 121 0.000387 0.073841 -0.344774 122 0.000670 0.059035 -0.336734 123 -0.000032 0.075473 -0.338729 124 0.000259 0.059527 -0.332920 125 -0.000449 0.073279 -0.352700 126 -0.000700 0.057650 -0.348102 127 0.000006 -0.028817 -0.204865 128 0.000198 -0.031274 -0.206508 129 0.000030 -0.029406 -0.209772 130 -0.000038 -0.031666 -0.208697 131 -0.000020 -0.027700 -0.196562 132 -0.000228 -0.029667 -0.194905 133 0.064944 0.000454 0.026892 134 -0.093707 0.057077 0.015316 ---------------------------------------- Tot -0.043325 0.332753 0.116188 ---------------------------------------- Max 1.052588 Res 0.160967 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.207210 constrained Stress-tensor-Voigt (kbar): -20.29 -17.29 -7.88 0.05 -0.26 0.12 (Free)E + p*V (eV/cell) -118041.4733 Target enthalpy (eV/cell) -118091.6095 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 0.475 0.034 0.177 0.265 0.109 0.121 0.069 0.170 0.159 0.125 0.106 0.135 0.149 134 2.092 0.473 0.034 0.177 0.264 0.109 0.121 0.069 0.170 0.159 0.125 0.106 0.135 0.149 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.765 1.786 -0.011 1.718 1.844 1.683 -0.089 -0.104 -0.089 0.004 0.004 0.003 0.006 0.009 2 6.796 1.841 -0.030 1.681 1.904 1.672 -0.086 -0.145 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.789 1.843 -0.030 1.600 1.920 1.722 -0.061 -0.143 -0.090 0.006 0.006 0.003 0.005 0.007 4 6.759 1.803 -0.019 1.755 1.768 1.699 -0.099 -0.090 -0.084 0.008 0.006 0.004 0.003 0.005 5 6.788 1.845 -0.031 1.601 1.914 1.724 -0.061 -0.143 -0.090 0.006 0.006 0.003 0.006 0.007 6 6.761 1.804 -0.020 1.756 1.769 1.700 -0.100 -0.090 -0.084 0.008 0.006 0.004 0.003 0.005 7 6.781 1.897 -0.057 1.735 1.763 1.732 -0.107 -0.108 -0.108 0.007 0.007 0.006 0.006 0.009 8 6.793 1.866 -0.039 1.679 1.885 1.678 -0.089 -0.143 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.762 1.786 -0.010 1.716 1.843 1.681 -0.088 -0.103 -0.088 0.004 0.004 0.003 0.006 0.009 10 6.797 1.842 -0.030 1.684 1.905 1.670 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.795 1.843 -0.031 1.636 1.930 1.699 -0.072 -0.149 -0.088 0.005 0.006 0.003 0.006 0.007 12 6.800 1.771 -0.007 1.754 1.796 1.708 -0.093 -0.077 -0.075 0.007 0.006 0.004 0.003 0.003 25 6.796 1.886 -0.054 1.728 1.776 1.738 -0.107 -0.111 -0.096 0.009 0.006 0.008 0.006 0.006 26 6.809 1.859 -0.043 1.721 1.773 1.771 -0.092 -0.110 -0.105 0.006 0.007 0.006 0.008 0.007 27 6.799 1.887 -0.055 1.725 1.777 1.742 -0.107 -0.111 -0.097 0.009 0.007 0.008 0.007 0.006 28 6.809 1.859 -0.043 1.723 1.772 1.771 -0.092 -0.110 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.816 1.858 -0.042 1.761 1.770 1.743 -0.105 -0.109 -0.094 0.007 0.008 0.006 0.008 0.006 30 6.805 1.855 -0.040 1.724 1.777 1.762 -0.094 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.796 1.861 -0.041 1.729 1.778 1.736 -0.095 -0.110 -0.093 0.006 0.007 0.006 0.007 0.006 32 6.766 1.826 -0.027 1.786 1.705 1.743 -0.103 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 33 6.799 1.861 -0.041 1.730 1.780 1.736 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.764 1.826 -0.027 1.784 1.704 1.743 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.784 1.863 -0.040 1.722 1.769 1.729 -0.093 -0.108 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.816 1.887 -0.060 1.790 1.792 1.712 -0.122 -0.113 -0.108 0.007 0.007 0.008 0.006 0.009 49 6.846 1.859 -0.049 1.786 1.749 1.785 -0.111 -0.098 -0.112 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.765 1.760 1.765 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.007 51 6.823 1.855 -0.043 1.773 1.740 1.775 -0.106 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.758 1.762 1.756 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 53 6.821 1.855 -0.043 1.771 1.742 1.773 -0.105 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.814 1.855 -0.041 1.758 1.762 1.756 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 55 6.804 1.856 -0.040 1.745 1.755 1.761 -0.099 -0.107 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.829 1.857 -0.044 1.780 1.746 1.772 -0.108 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.855 -0.040 1.744 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.829 1.856 -0.044 1.779 1.746 1.772 -0.108 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.751 1.764 1.762 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.811 1.856 -0.042 1.774 1.735 1.762 -0.105 -0.103 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 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 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.215 0.442 0.226 1.973 1.980 1.970 1.991 1.962 0.011 0.006 0.005 0.002 0.008 0.238 0.203 0.200 14 11.181 0.341 0.244 1.968 1.981 1.975 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.206 0.235 0.250 15 11.213 0.442 0.225 1.973 1.980 1.970 1.992 1.961 0.011 0.006 0.005 0.002 0.007 0.238 0.202 0.198 16 11.181 0.343 0.244 1.968 1.981 1.975 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.205 0.235 0.250 17 11.153 0.343 0.236 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.007 0.230 0.226 0.209 18 11.161 0.324 0.259 1.963 1.982 1.972 1.977 1.970 0.008 0.003 0.008 0.007 0.008 0.198 0.232 0.250 19 11.186 0.360 0.223 1.974 1.982 1.974 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.235 0.230 0.228 20 11.131 0.025 0.448 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.242 0.247 21 11.184 0.362 0.222 1.973 1.983 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.229 0.228 22 11.132 0.025 0.447 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.252 0.243 0.248 23 11.176 0.369 0.217 1.973 1.981 1.973 1.983 1.971 0.007 0.005 0.007 0.004 0.008 0.229 0.224 0.225 24 11.124 0.438 0.194 1.979 1.986 1.977 1.977 1.974 0.009 0.003 0.002 0.006 0.010 0.206 0.138 0.225 37 11.214 0.289 0.303 1.982 1.979 1.968 1.976 1.973 0.002 0.003 0.005 0.006 0.005 0.231 0.248 0.243 38 11.199 0.379 0.215 1.977 1.978 1.975 1.980 1.976 0.005 0.005 0.007 0.004 0.005 0.236 0.227 0.228 39 11.202 0.360 0.237 1.975 1.978 1.972 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.220 0.230 0.245 40 11.204 0.392 0.207 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 41 11.201 0.366 0.233 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.228 0.244 42 11.205 0.394 0.206 1.976 1.980 1.976 1.981 1.975 0.006 0.005 0.007 0.004 0.006 0.236 0.226 0.227 43 11.226 0.407 0.209 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.215 0.229 0.249 44 11.196 0.356 0.242 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.234 0.213 45 11.200 0.391 0.208 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.199 0.395 0.214 1.980 1.977 1.970 1.975 1.974 0.006 0.007 0.010 0.008 0.006 0.238 0.224 0.215 47 11.222 0.406 0.209 1.974 1.981 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.214 0.228 0.249 48 11.193 0.352 0.244 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.234 0.213 61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.233 0.231 0.232 62 11.149 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.230 63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.231 64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 65 11.173 0.338 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.233 71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.372 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 42. Mean atomic displacement = 0.0105 * Maximum dynamic memory allocated = 491 MB siesta: ============================== Begin CG move = 112 ============================== outcoor: Atomic coordinates (fractional): 0.49201777 0.44061839 0.37531603 2 1 O 0.48629216 0.91760996 0.37802996 2 2 O 0.98457178 0.15715019 0.38155028 2 3 O 0.99482320 0.65396381 0.37528029 2 4 O 0.65497478 0.15914715 0.38272890 2 5 O 0.64089528 0.65375959 0.37518158 2 6 O 0.81783073 0.43679119 0.37836200 2 7 O 0.81806686 0.89958407 0.38179177 2 8 O 0.14388177 0.44061583 0.37554622 2 9 O 0.14928322 0.91751672 0.37802861 2 10 O 0.32074533 0.18236913 0.37847965 2 11 O 0.31793389 0.66178663 0.37743450 2 12 O 0.64084201 0.32038569 0.37857546 3 13 Zn 0.65020375 0.83882612 0.36680801 3 14 Zn 0.99483210 0.32120970 0.37861330 3 15 Zn 0.98555759 0.83860509 0.36689165 3 16 Zn 0.31782419 0.34425121 0.36710677 3 17 Zn 0.31822423 0.84671801 0.36752779 3 18 Zn 0.48281941 0.08744794 0.36975439 3 19 Zn 0.68183637 0.50321562 0.34694785 3 20 Zn 0.16026699 0.08713704 0.36974536 3 21 Zn -0.04663749 0.50357979 0.34701689 3 22 Zn 0.81836399 0.06982117 0.37197613 3 23 Zn 0.81776748 0.60859169 0.39102005 3 24 Zn 0.64676682 0.34647436 0.32572779 2 25 O 0.65404819 0.83814291 0.32343483 2 26 O 0.98547479 0.34573056 0.32592222 2 27 O 0.98111167 0.83855624 0.32347296 2 28 O 0.31501517 0.34065067 0.32378681 2 29 O 0.31769679 0.83274066 0.32363013 2 30 O 0.48446791 0.09047507 0.32390102 2 31 O 0.48795173 0.59014477 0.32780976 2 32 O 0.15207473 0.08983622 0.32396499 2 33 O 0.14681177 0.59002273 0.32784713 2 34 O 0.81715748 0.09361982 0.32515653 2 35 O 0.81766192 0.57599778 0.31918098 2 36 O 0.81713365 0.39213937 0.30580978 3 37 Zn 0.81748952 0.92992874 0.30966355 3 38 Zn 0.15325816 0.42036090 0.30897124 3 39 Zn 0.15150850 0.92241310 0.31072965 3 40 Zn 0.47566794 0.42032462 0.30901417 3 41 Zn 0.48389154 0.92291005 0.31076626 3 42 Zn 0.65021573 0.17080239 0.31059313 3 43 Zn 0.65087513 0.68108022 0.30729496 3 44 Zn 0.31781372 0.17069030 0.30946140 3 45 Zn 0.31725045 0.67239893 0.30879909 3 46 Zn 0.98553447 0.17027002 0.31101751 3 47 Zn 0.98427812 0.68141374 0.30742394 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 0.16340571 0.59478227 0.36780258 1 133 Al 0.47182809 0.59516510 0.36771105 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: 113 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -5.9358 D Electric field for dipole correction = -0.000000 0.000000 0.001641 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.6168 -118091.5808 -118091.5808 0.0408 -4.0742 Dipole moment in unit cell = 0.0000 -0.0000 -6.4808 D Electric field for dipole correction = -0.000000 0.000000 0.001791 Ry/Bohr/e siesta: 2 -118091.6236 -118091.5961 -118091.5962 0.0169 -4.0404 Dipole moment in unit cell = 0.0000 -0.0000 -6.2947 D Electric field for dipole correction = -0.000000 0.000000 0.001740 Ry/Bohr/e siesta: 3 -118091.6119 -118091.5949 -118091.5949 0.0126 -4.0515 Dipole moment in unit cell = 0.0000 -0.0000 -5.9995 D Electric field for dipole correction = -0.000000 0.000000 0.001658 Ry/Bohr/e siesta: 4 -118091.6109 -118091.6039 -118091.6039 0.0037 -4.0733 Dipole moment in unit cell = 0.0000 -0.0000 -5.9625 D Electric field for dipole correction = -0.000000 0.000000 0.001648 Ry/Bohr/e siesta: 5 -118091.6112 -118091.6052 -118091.6052 0.0038 -4.0760 Dipole moment in unit cell = 0.0000 -0.0000 -6.0624 D Electric field for dipole correction = -0.000000 0.000000 0.001676 Ry/Bohr/e siesta: 6 -118091.6093 -118091.6066 -118091.6066 0.0013 -4.0632 Dipole moment in unit cell = 0.0000 -0.0000 -6.0630 D Electric field for dipole correction = -0.000000 0.000000 0.001676 Ry/Bohr/e siesta: 7 -118091.6092 -118091.6067 -118091.6067 0.0012 -4.0635 Dipole moment in unit cell = 0.0000 -0.0000 -6.0454 D Electric field for dipole correction = -0.000000 0.000000 0.001671 Ry/Bohr/e siesta: 8 -118091.6093 -118091.6076 -118091.6077 0.0006 -4.0677 Dipole moment in unit cell = 0.0000 -0.0000 -6.0470 D Electric field for dipole correction = -0.000000 0.000000 0.001671 Ry/Bohr/e siesta: 9 -118091.6093 -118091.6084 -118091.6084 0.0003 -4.0678 Dipole moment in unit cell = 0.0000 -0.0000 -6.0498 D Electric field for dipole correction = -0.000000 0.000000 0.001672 Ry/Bohr/e siesta: E_KS(eV) = -118091.6085 siesta: Atomic forces (eV/Ang): 1 0.011808 0.132889 0.018116 2 0.012047 -0.039900 -0.009693 3 0.045626 0.388713 0.058240 4 0.158055 -0.050828 -0.020117 5 -0.017465 -0.076352 -0.001728 6 -0.179228 -0.017218 -0.030651 7 0.011097 -0.055318 0.022623 8 -0.077023 -0.047042 -0.029725 9 0.013831 0.126822 0.019785 10 0.147356 -0.097814 -0.020594 11 0.019631 0.029469 0.001662 12 -0.099723 0.075374 0.024414 13 0.006496 0.046036 -0.075293 14 0.066487 -0.005473 -0.004655 15 -0.118178 -0.538385 -0.028942 16 -0.052623 0.066610 -0.023678 17 -0.010262 -0.022177 -0.011641 18 -0.140394 0.087606 0.006505 19 -0.000027 -0.013108 -0.050132 20 -0.114912 -0.036414 -0.026056 21 -0.039255 0.005970 -0.044534 22 0.051748 -0.024959 -0.040985 23 0.005904 0.017697 -0.026865 24 -0.020368 -0.016035 0.094831 25 0.033508 0.132157 -0.011751 26 -0.035267 -0.015628 0.000542 27 -0.010174 0.140294 0.044522 28 0.026723 -0.041032 0.009474 29 0.012779 -0.004128 0.034977 30 0.015983 0.011971 -0.000059 31 -0.016661 -0.026855 0.025780 32 -0.012876 -0.003240 0.057815 33 -0.008911 -0.014600 -0.015992 34 -0.006465 -0.005135 0.094101 35 0.027835 -0.000351 0.037334 36 0.003922 -0.002925 0.039146 37 -0.043932 -0.058347 0.065999 38 0.022059 0.022038 -0.042745 39 -0.013481 -0.075284 -0.024462 40 -0.009076 0.038672 -0.011458 41 0.043381 -0.035029 0.009503 42 0.003729 -0.045461 -0.015516 43 0.003013 -0.026841 -0.001232 44 -0.004933 0.053449 -0.078093 45 -0.006030 -0.000213 -0.019215 46 0.069973 -0.049842 -0.032474 47 -0.010096 -0.032685 0.003638 48 0.007228 0.042191 -0.111313 49 0.005087 0.059828 -0.939289 50 -0.004739 -0.058267 0.350926 51 -0.062672 0.300369 0.567803 52 -0.025897 -0.123536 0.526051 53 0.026542 0.291955 0.579477 54 0.029402 -0.121246 0.536305 55 0.077230 0.351647 0.892819 56 -0.069614 -0.173486 0.494112 57 -0.082789 0.346372 0.880137 58 0.069106 -0.190448 0.435867 59 0.007439 0.260104 0.530282 60 -0.005122 -0.320285 1.046330 61 0.000055 0.048925 0.060830 62 -0.008012 0.061627 -0.078284 63 -0.038155 -0.015358 0.144648 64 -0.006911 0.013123 -0.304768 65 0.047551 -0.015164 0.160167 66 0.023906 0.018023 -0.302624 67 -0.000984 -0.383642 -0.244380 68 -0.002340 0.377361 -0.052076 69 0.131296 -0.394979 -0.400827 70 0.076163 0.372810 -0.142520 71 -0.136174 -0.370789 -0.392516 72 -0.070917 0.376643 -0.147739 73 -0.000402 0.014715 -0.057889 74 -0.001041 -0.018049 0.198530 75 0.013364 0.020158 -0.072002 76 0.014322 0.002661 0.142554 77 -0.008175 0.018862 -0.079174 78 -0.007908 -0.000099 0.134173 79 -0.001222 0.090469 0.101294 80 0.001114 -0.088084 0.035463 81 -0.003333 0.094602 0.111561 82 -0.015973 -0.083202 0.047849 83 0.004440 0.093409 0.120892 84 0.016306 -0.085395 0.055597 85 0.007519 -0.039990 0.096056 86 0.019193 0.115191 -0.003887 87 -0.003026 -0.032051 0.110174 88 -0.003675 0.109632 0.009058 89 -0.006625 -0.042311 0.100137 90 -0.018476 0.114368 0.001327 91 0.008270 -0.051228 -0.174101 92 0.004413 0.021002 -0.100087 93 0.001655 -0.065743 -0.194657 94 0.001344 0.015828 -0.113322 95 -0.010676 -0.053081 -0.181783 96 -0.006277 0.025181 -0.097747 97 0.000479 0.041003 0.149881 98 0.001089 0.002351 0.186488 99 -0.002328 0.042887 0.153705 100 -0.003634 0.002466 0.193399 101 0.002424 0.041899 0.153950 102 0.004207 0.001869 0.193985 103 0.001919 -0.006809 0.052199 104 0.002007 -0.031090 0.012840 105 0.000919 -0.008325 0.044354 106 0.000679 -0.031130 0.009060 107 -0.002509 -0.007150 0.045130 108 -0.001483 -0.030509 0.012475 109 -0.001471 -0.171441 -0.160048 110 -0.002776 -0.163966 -0.188771 111 0.001223 -0.170473 -0.160143 112 0.002678 -0.163469 -0.188348 113 -0.000829 -0.169552 -0.162333 114 -0.000834 -0.162449 -0.192471 115 0.002074 0.046345 -0.210394 116 0.000084 0.090842 -0.204131 117 -0.002722 0.046052 -0.209448 118 -0.001858 0.089066 -0.205147 119 0.000333 0.044405 -0.209418 120 -0.000095 0.088563 -0.201709 121 0.000354 0.073938 -0.344604 122 0.000631 0.059022 -0.336388 123 -0.000012 0.075542 -0.338574 124 0.000250 0.059517 -0.332638 125 -0.000435 0.073348 -0.352556 126 -0.000642 0.057679 -0.347741 127 -0.000001 -0.028833 -0.205177 128 0.000197 -0.031335 -0.206790 129 0.000032 -0.029432 -0.210079 130 -0.000041 -0.031733 -0.208987 131 -0.000014 -0.027715 -0.196879 132 -0.000223 -0.029721 -0.195185 133 -0.118377 -0.069301 -0.006382 134 0.269900 -0.186780 -0.028936 ---------------------------------------- Tot -0.091355 0.213351 -0.145659 ---------------------------------------- Max 1.046330 Res 0.166199 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.538385 constrained Stress-tensor-Voigt (kbar): -20.39 -17.03 -7.86 -0.01 -0.27 0.09 (Free)E + p*V (eV/cell) -118041.6702 Target enthalpy (eV/cell) -118091.6085 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 2.096 0.478 0.033 0.177 0.264 0.109 0.121 0.069 0.170 0.158 0.124 0.106 0.135 0.149 134 2.095 0.477 0.033 0.177 0.264 0.109 0.122 0.069 0.169 0.158 0.124 0.106 0.136 0.149 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.761 1.786 -0.010 1.712 1.844 1.681 -0.087 -0.104 -0.088 0.004 0.004 0.003 0.006 0.009 2 6.797 1.841 -0.030 1.682 1.906 1.671 -0.086 -0.145 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.784 1.844 -0.030 1.597 1.920 1.718 -0.062 -0.143 -0.088 0.006 0.006 0.003 0.005 0.007 4 6.760 1.804 -0.020 1.755 1.771 1.696 -0.100 -0.090 -0.083 0.008 0.006 0.004 0.003 0.005 5 6.788 1.845 -0.031 1.600 1.913 1.725 -0.061 -0.142 -0.090 0.006 0.006 0.003 0.005 0.007 6 6.759 1.804 -0.019 1.756 1.770 1.695 -0.100 -0.090 -0.082 0.008 0.006 0.004 0.003 0.005 7 6.781 1.897 -0.057 1.733 1.764 1.732 -0.107 -0.108 -0.108 0.007 0.007 0.006 0.006 0.009 8 6.793 1.866 -0.039 1.680 1.884 1.678 -0.089 -0.143 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.762 1.786 -0.010 1.714 1.843 1.682 -0.087 -0.103 -0.088 0.004 0.004 0.003 0.006 0.009 10 6.796 1.841 -0.030 1.682 1.906 1.670 -0.086 -0.145 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.796 1.843 -0.032 1.636 1.931 1.699 -0.072 -0.150 -0.088 0.005 0.006 0.003 0.006 0.007 12 6.807 1.772 -0.008 1.757 1.796 1.714 -0.094 -0.077 -0.077 0.007 0.006 0.004 0.003 0.004 25 6.794 1.885 -0.053 1.724 1.778 1.737 -0.106 -0.111 -0.096 0.009 0.006 0.008 0.006 0.006 26 6.809 1.859 -0.043 1.721 1.773 1.772 -0.092 -0.109 -0.105 0.006 0.008 0.005 0.008 0.007 27 6.798 1.886 -0.054 1.725 1.779 1.741 -0.107 -0.111 -0.096 0.009 0.007 0.008 0.006 0.006 28 6.809 1.859 -0.043 1.721 1.773 1.771 -0.092 -0.110 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.817 1.858 -0.042 1.760 1.771 1.744 -0.105 -0.109 -0.094 0.007 0.008 0.006 0.008 0.006 30 6.804 1.855 -0.040 1.722 1.777 1.763 -0.093 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.797 1.861 -0.041 1.730 1.777 1.737 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.764 1.826 -0.027 1.784 1.703 1.743 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 33 6.798 1.861 -0.041 1.731 1.779 1.735 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.764 1.826 -0.027 1.783 1.703 1.744 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.784 1.863 -0.040 1.722 1.767 1.731 -0.093 -0.108 -0.091 0.006 0.007 0.006 0.007 0.006 36 6.818 1.888 -0.060 1.792 1.791 1.713 -0.123 -0.112 -0.108 0.007 0.007 0.008 0.006 0.009 49 6.847 1.859 -0.049 1.786 1.750 1.786 -0.111 -0.098 -0.112 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.764 1.760 1.764 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.822 1.855 -0.043 1.772 1.741 1.774 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 53 6.822 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 55 6.804 1.856 -0.040 1.745 1.756 1.761 -0.099 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.828 1.857 -0.044 1.779 1.746 1.772 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.855 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.828 1.856 -0.044 1.779 1.745 1.772 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.811 1.856 -0.042 1.775 1.734 1.763 -0.105 -0.103 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.041 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.214 0.443 0.226 1.973 1.980 1.970 1.991 1.962 0.011 0.006 0.005 0.002 0.008 0.238 0.203 0.199 14 11.181 0.341 0.245 1.968 1.981 1.975 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.206 0.236 0.251 15 11.217 0.448 0.223 1.973 1.981 1.970 1.991 1.963 0.011 0.006 0.005 0.002 0.008 0.240 0.201 0.198 16 11.178 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.205 0.235 0.251 17 11.154 0.345 0.235 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.226 0.209 18 11.163 0.329 0.257 1.962 1.982 1.972 1.977 1.971 0.008 0.003 0.008 0.007 0.008 0.197 0.232 0.250 19 11.185 0.359 0.223 1.974 1.982 1.974 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.230 0.228 20 11.133 0.027 0.447 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.254 0.242 0.247 21 11.184 0.361 0.223 1.973 1.982 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.229 0.228 22 11.134 0.023 0.450 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.254 0.244 0.248 23 11.176 0.368 0.217 1.973 1.981 1.973 1.983 1.971 0.007 0.005 0.007 0.004 0.008 0.229 0.225 0.225 24 11.125 0.433 0.197 1.979 1.987 1.976 1.977 1.973 0.009 0.003 0.002 0.006 0.010 0.207 0.141 0.225 37 11.213 0.286 0.304 1.982 1.979 1.968 1.976 1.973 0.002 0.003 0.005 0.006 0.005 0.230 0.249 0.244 38 11.198 0.378 0.215 1.976 1.978 1.976 1.980 1.976 0.005 0.005 0.007 0.004 0.005 0.237 0.227 0.228 39 11.200 0.358 0.237 1.975 1.978 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.220 0.230 0.244 40 11.204 0.391 0.207 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 41 11.200 0.363 0.234 1.975 1.978 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.229 0.244 42 11.204 0.393 0.206 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 43 11.223 0.402 0.210 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.216 0.229 0.249 44 11.195 0.357 0.241 1.979 1.976 1.972 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.239 0.234 0.212 45 11.199 0.389 0.208 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.200 0.397 0.213 1.980 1.977 1.970 1.975 1.974 0.006 0.007 0.010 0.008 0.006 0.238 0.224 0.214 47 11.221 0.404 0.209 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.215 0.228 0.248 48 11.196 0.355 0.243 1.979 1.976 1.972 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.234 0.212 61 11.179 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.231 0.232 62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.230 63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.174 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.233 71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 493 MB siesta: ============================== Begin CG move = 113 ============================== outcoor: Atomic coordinates (fractional): 0.49210448 0.44086851 0.37529435 2 1 O 0.48618688 0.91770408 0.37807668 2 2 O 0.98452626 0.15779778 0.38145658 2 3 O 0.99512901 0.65379139 0.37531959 2 4 O 0.65501970 0.15936508 0.38263323 2 5 O 0.64050321 0.65369761 0.37519460 2 6 O 0.81822161 0.43706922 0.37821619 2 7 O 0.81775645 0.89962052 0.38177965 2 8 O 0.14428297 0.44066167 0.37552666 2 9 O 0.14977347 0.91741804 0.37806211 2 10 O 0.32078024 0.18241615 0.37847933 2 11 O 0.31784336 0.66206871 0.37749584 2 12 O 0.64090921 0.32071283 0.37837252 3 13 Zn 0.65008987 0.83862803 0.36684122 3 14 Zn 0.99475595 0.32060744 0.37855565 3 15 Zn 0.98546864 0.83890357 0.36688717 3 16 Zn 0.31785690 0.34420142 0.36709587 3 17 Zn 0.31804142 0.84683592 0.36750573 3 18 Zn 0.48289975 0.08743390 0.36973655 3 19 Zn 0.68165526 0.50351600 0.34689826 3 20 Zn 0.16009788 0.08711611 0.36972011 3 21 Zn -0.04626629 0.50340973 0.34698606 3 22 Zn 0.81829206 0.06991644 0.37195695 3 23 Zn 0.81775527 0.60868814 0.39116800 3 24 Zn 0.64688393 0.34733094 0.32584550 2 25 O 0.65399807 0.83800504 0.32343006 2 26 O 0.98548399 0.34595106 0.32604927 2 27 O 0.98102701 0.83842184 0.32347506 2 28 O 0.31475655 0.34094030 0.32382344 2 29 O 0.31779155 0.83254533 0.32364920 2 30 O 0.48434096 0.09046275 0.32388746 2 31 O 0.48775169 0.59033931 0.32789348 2 32 O 0.15218496 0.08971354 0.32395545 2 33 O 0.14684228 0.59045801 0.32792587 2 34 O 0.81718713 0.09367414 0.32509813 2 35 O 0.81796481 0.57620836 0.31906375 2 36 O 0.81710745 0.39220469 0.30586524 3 37 Zn 0.81755196 0.92985464 0.30961190 3 38 Zn 0.15303469 0.42033093 0.30892276 3 39 Zn 0.15151697 0.92230791 0.31079131 3 40 Zn 0.47572903 0.42038524 0.30906708 3 41 Zn 0.48389249 0.92264899 0.31082411 3 42 Zn 0.65013530 0.17062564 0.31056653 3 43 Zn 0.65063472 0.68112694 0.30724043 3 44 Zn 0.31773089 0.17082645 0.30944300 3 45 Zn 0.31738710 0.67212674 0.30883190 3 46 Zn 0.98564105 0.17007849 0.31102205 3 47 Zn 0.98439876 0.68137246 0.30737722 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 0.16332284 0.59474487 0.36784499 1 133 Al 0.47200582 0.59495928 0.36776039 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: 114 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.1125 D Electric field for dipole correction = -0.000000 0.000000 0.001690 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.6186 -118091.6271 -118091.6271 0.0343 -4.0660 Dipole moment in unit cell = 0.0000 -0.0000 -5.9032 D Electric field for dipole correction = -0.000000 0.000000 0.001632 Ry/Bohr/e siesta: 2 -118091.6232 -118091.6168 -118091.6168 0.0078 -4.0762 Dipole moment in unit cell = 0.0000 -0.0000 -5.9815 D Electric field for dipole correction = -0.000000 0.000000 0.001653 Ry/Bohr/e siesta: 3 -118091.6191 -118091.6212 -118091.6212 0.0123 -4.0722 Dipole moment in unit cell = 0.0000 -0.0000 -6.1046 D Electric field for dipole correction = -0.000000 0.000000 0.001687 Ry/Bohr/e siesta: 4 -118091.6173 -118091.6170 -118091.6170 0.0023 -4.0643 Dipole moment in unit cell = 0.0000 -0.0000 -6.1065 D Electric field for dipole correction = -0.000000 0.000000 0.001688 Ry/Bohr/e siesta: 5 -118091.6173 -118091.6169 -118091.6170 0.0021 -4.0643 Dipole moment in unit cell = 0.0000 -0.0000 -6.0597 D Electric field for dipole correction = -0.000000 0.000000 0.001675 Ry/Bohr/e siesta: 6 -118091.6175 -118091.6170 -118091.6171 0.0005 -4.0698 Dipole moment in unit cell = 0.0000 -0.0000 -6.0667 D Electric field for dipole correction = -0.000000 0.000000 0.001677 Ry/Bohr/e siesta: 7 -118091.6175 -118091.6171 -118091.6171 0.0004 -4.0682 Dipole moment in unit cell = 0.0000 -0.0000 -6.0707 D Electric field for dipole correction = -0.000000 0.000000 0.001678 Ry/Bohr/e siesta: E_KS(eV) = -118091.6171 siesta: Atomic forces (eV/Ang): 1 0.001769 0.036479 0.039889 2 0.030108 -0.051116 -0.031083 3 0.022360 0.114408 0.061096 4 0.047664 -0.003805 0.009678 5 -0.012563 -0.047932 0.008346 6 -0.047821 -0.000900 0.009058 7 -0.019691 -0.049531 0.065542 8 -0.023689 -0.028688 -0.025561 9 -0.044411 0.053646 0.037383 10 0.000976 -0.048931 -0.020287 11 0.006751 -0.001352 -0.005552 12 -0.040692 0.014638 -0.004495 13 0.010621 -0.018442 -0.021389 14 0.034568 0.023503 -0.002187 15 -0.058236 -0.190759 -0.050718 16 -0.007021 0.005409 -0.004906 17 -0.018293 -0.001086 0.002116 18 -0.031242 0.022459 0.004656 19 -0.022247 -0.004828 -0.034430 20 -0.029129 0.031697 0.005842 21 0.005453 0.013468 -0.021750 22 -0.017763 0.051904 -0.001046 23 0.019827 -0.001057 -0.012637 24 -0.010018 -0.028164 0.003216 25 0.011198 -0.007911 -0.058004 26 -0.014226 0.008368 0.011055 27 -0.007343 0.068855 -0.026010 28 0.027951 -0.009870 0.015480 29 0.038218 -0.025844 -0.001263 30 -0.000054 0.023488 -0.016426 31 -0.007373 -0.019224 0.018633 32 0.005324 -0.017518 0.009827 33 -0.016158 -0.001122 -0.007022 34 -0.006710 -0.047479 0.036594 35 0.019000 -0.006760 0.042576 36 -0.030366 -0.022049 0.069706 37 -0.014681 -0.048979 0.034487 38 0.007121 0.024696 -0.009618 39 -0.012798 -0.038938 0.011531 40 -0.001923 0.024747 -0.022351 41 0.014521 -0.036383 -0.014288 42 -0.005763 0.003022 -0.033307 43 0.007388 0.019023 0.003593 44 0.031422 0.026093 -0.038440 45 0.009431 -0.009706 -0.004820 46 0.035551 -0.006345 -0.029101 47 -0.013072 0.019332 -0.004377 48 -0.003200 0.040165 -0.070024 49 0.006252 0.043625 -0.903075 50 -0.005151 -0.057222 0.337816 51 -0.065669 0.298493 0.559450 52 -0.028384 -0.121834 0.535441 53 0.026245 0.288709 0.601578 54 0.032365 -0.120427 0.542180 55 0.076832 0.354649 0.899427 56 -0.073850 -0.174048 0.472144 57 -0.081071 0.347882 0.884995 58 0.073203 -0.189977 0.407981 59 0.006183 0.265202 0.530433 60 -0.003741 -0.324527 1.049348 61 0.002186 0.049093 0.057920 62 -0.006297 0.059797 -0.072091 63 -0.040864 -0.023367 0.145834 64 -0.010543 0.014226 -0.306042 65 0.048021 -0.022237 0.159958 66 0.025854 0.025766 -0.303626 67 0.003782 -0.382591 -0.245827 68 -0.002633 0.377516 -0.045889 69 0.123700 -0.394111 -0.402679 70 0.083115 0.371790 -0.142765 71 -0.133416 -0.365004 -0.392943 72 -0.077436 0.378335 -0.148940 73 -0.000751 0.015151 -0.055665 74 -0.001252 -0.018077 0.198109 75 0.013872 0.021588 -0.071498 76 0.014850 0.001962 0.141417 77 -0.008341 0.020155 -0.079407 78 -0.008194 -0.001562 0.133747 79 -0.001754 0.090293 0.102648 80 0.001112 -0.087909 0.032706 81 -0.002742 0.094144 0.112106 82 -0.017108 -0.082742 0.046984 83 0.004322 0.092361 0.120957 84 0.017431 -0.085194 0.055321 85 0.008219 -0.039835 0.095531 86 0.019358 0.115347 -0.003444 87 -0.003242 -0.032420 0.109680 88 -0.003509 0.110267 0.010078 89 -0.007108 -0.041905 0.099075 90 -0.018804 0.114191 0.001327 91 0.008148 -0.050455 -0.174739 92 0.005001 0.020182 -0.099263 93 0.001531 -0.065215 -0.194467 94 0.001539 0.014629 -0.113759 95 -0.010426 -0.052174 -0.181783 96 -0.007057 0.024190 -0.096978 97 0.000532 0.041093 0.150044 98 0.001073 0.002172 0.186022 99 -0.002487 0.042850 0.153971 100 -0.003693 0.002406 0.193215 101 0.002529 0.041830 0.154201 102 0.004302 0.001883 0.193737 103 0.001923 -0.006983 0.052251 104 0.001968 -0.030800 0.012901 105 0.000931 -0.008574 0.044350 106 0.000822 -0.030868 0.008927 107 -0.002553 -0.007365 0.045162 108 -0.001598 -0.030263 0.012171 109 -0.001526 -0.171644 -0.160129 110 -0.002867 -0.163803 -0.188576 111 0.001264 -0.170726 -0.160171 112 0.002770 -0.163292 -0.188200 113 -0.000817 -0.169689 -0.162526 114 -0.000835 -0.162285 -0.192361 115 0.002106 0.046453 -0.210416 116 0.000190 0.090789 -0.204063 117 -0.002758 0.046175 -0.209455 118 -0.001931 0.088980 -0.205100 119 0.000337 0.044504 -0.209443 120 -0.000126 0.088474 -0.201501 121 0.000370 0.073887 -0.344687 122 0.000644 0.059034 -0.336550 123 -0.000031 0.075510 -0.338640 124 0.000259 0.059524 -0.332761 125 -0.000437 0.073307 -0.352612 126 -0.000683 0.057670 -0.347906 127 0.000001 -0.028826 -0.205033 128 0.000197 -0.031307 -0.206658 129 0.000031 -0.029421 -0.209938 130 -0.000040 -0.031702 -0.208851 131 -0.000016 -0.027709 -0.196734 132 -0.000224 -0.029696 -0.195053 133 -0.028102 -0.033239 0.009547 134 0.086736 -0.065929 -0.006005 ---------------------------------------- Tot -0.087225 0.269820 -0.018344 ---------------------------------------- Max 1.049348 Res 0.159695 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.190759 constrained Stress-tensor-Voigt (kbar): -20.33 -17.15 -7.88 0.02 -0.26 0.11 (Free)E + p*V (eV/cell) -118041.5881 Target enthalpy (eV/cell) -118091.6171 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 2.095 0.477 0.033 0.177 0.265 0.109 0.121 0.069 0.170 0.159 0.125 0.106 0.135 0.149 134 2.094 0.475 0.034 0.177 0.264 0.109 0.121 0.069 0.169 0.159 0.125 0.106 0.135 0.149 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.763 1.786 -0.010 1.715 1.844 1.682 -0.088 -0.104 -0.088 0.004 0.004 0.003 0.006 0.009 2 6.796 1.841 -0.030 1.682 1.905 1.672 -0.086 -0.145 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.786 1.843 -0.030 1.598 1.920 1.720 -0.062 -0.143 -0.089 0.006 0.006 0.003 0.005 0.007 4 6.759 1.804 -0.019 1.755 1.770 1.697 -0.100 -0.090 -0.083 0.008 0.006 0.004 0.003 0.005 5 6.788 1.845 -0.031 1.601 1.913 1.725 -0.061 -0.142 -0.090 0.006 0.006 0.003 0.005 0.007 6 6.760 1.804 -0.020 1.756 1.769 1.698 -0.100 -0.090 -0.083 0.008 0.006 0.004 0.003 0.005 7 6.781 1.897 -0.057 1.734 1.764 1.732 -0.107 -0.108 -0.108 0.007 0.007 0.006 0.006 0.009 8 6.793 1.866 -0.039 1.679 1.884 1.678 -0.089 -0.143 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.762 1.786 -0.010 1.715 1.843 1.682 -0.088 -0.103 -0.088 0.004 0.004 0.003 0.006 0.009 10 6.796 1.841 -0.030 1.683 1.906 1.670 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.796 1.843 -0.032 1.636 1.931 1.699 -0.072 -0.149 -0.088 0.005 0.006 0.003 0.006 0.007 12 6.804 1.772 -0.008 1.756 1.796 1.711 -0.094 -0.077 -0.076 0.007 0.006 0.004 0.003 0.004 25 6.795 1.885 -0.054 1.726 1.777 1.737 -0.106 -0.111 -0.096 0.009 0.006 0.008 0.006 0.006 26 6.809 1.859 -0.043 1.721 1.773 1.772 -0.092 -0.110 -0.105 0.006 0.008 0.005 0.008 0.007 27 6.798 1.886 -0.055 1.725 1.778 1.742 -0.107 -0.111 -0.096 0.009 0.007 0.008 0.006 0.006 28 6.809 1.859 -0.043 1.722 1.773 1.771 -0.092 -0.110 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.816 1.858 -0.042 1.761 1.770 1.743 -0.105 -0.109 -0.094 0.007 0.008 0.006 0.008 0.006 30 6.805 1.855 -0.040 1.723 1.777 1.763 -0.094 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.797 1.861 -0.041 1.729 1.778 1.736 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.765 1.826 -0.027 1.785 1.704 1.743 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 33 6.798 1.861 -0.041 1.730 1.780 1.735 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.764 1.826 -0.027 1.784 1.703 1.743 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.784 1.863 -0.040 1.722 1.768 1.730 -0.093 -0.108 -0.090 0.006 0.007 0.006 0.007 0.006 36 6.817 1.888 -0.060 1.791 1.792 1.713 -0.122 -0.113 -0.108 0.007 0.007 0.008 0.006 0.009 49 6.846 1.859 -0.049 1.786 1.750 1.785 -0.111 -0.098 -0.112 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.764 1.760 1.765 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.822 1.855 -0.043 1.773 1.741 1.774 -0.105 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.759 1.762 1.756 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 53 6.822 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.814 1.855 -0.041 1.759 1.762 1.756 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 55 6.804 1.856 -0.040 1.745 1.755 1.761 -0.099 -0.108 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.829 1.857 -0.044 1.779 1.746 1.772 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.855 -0.040 1.744 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.828 1.856 -0.044 1.779 1.746 1.772 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.811 1.856 -0.042 1.775 1.734 1.762 -0.105 -0.103 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 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 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.215 0.442 0.226 1.973 1.980 1.970 1.991 1.962 0.011 0.006 0.005 0.002 0.008 0.238 0.203 0.199 14 11.181 0.341 0.245 1.968 1.981 1.975 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.206 0.235 0.251 15 11.215 0.445 0.224 1.973 1.980 1.970 1.991 1.962 0.011 0.006 0.005 0.002 0.008 0.239 0.201 0.198 16 11.179 0.340 0.245 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.205 0.235 0.250 17 11.154 0.344 0.236 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.226 0.209 18 11.162 0.326 0.258 1.963 1.982 1.972 1.977 1.971 0.008 0.003 0.008 0.007 0.008 0.197 0.232 0.250 19 11.186 0.359 0.223 1.974 1.982 1.974 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.230 0.228 20 11.132 0.026 0.448 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.254 0.242 0.247 21 11.184 0.361 0.222 1.973 1.982 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.229 0.228 22 11.133 0.024 0.449 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.243 0.248 23 11.176 0.368 0.217 1.973 1.981 1.973 1.983 1.971 0.007 0.005 0.007 0.004 0.008 0.229 0.225 0.225 24 11.124 0.436 0.196 1.979 1.986 1.977 1.977 1.973 0.009 0.003 0.002 0.006 0.010 0.206 0.139 0.225 37 11.214 0.287 0.304 1.982 1.979 1.968 1.976 1.973 0.002 0.003 0.005 0.006 0.005 0.231 0.248 0.244 38 11.198 0.378 0.215 1.976 1.978 1.975 1.980 1.976 0.005 0.005 0.007 0.004 0.005 0.236 0.227 0.228 39 11.201 0.359 0.237 1.975 1.978 1.972 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.220 0.230 0.244 40 11.204 0.392 0.207 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 41 11.201 0.365 0.233 1.975 1.979 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.228 0.244 42 11.205 0.394 0.206 1.976 1.980 1.976 1.981 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 43 11.225 0.405 0.210 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.216 0.229 0.249 44 11.195 0.356 0.242 1.979 1.976 1.972 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.239 0.234 0.212 45 11.200 0.390 0.208 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.199 0.396 0.214 1.980 1.977 1.970 1.975 1.974 0.006 0.007 0.010 0.008 0.006 0.238 0.224 0.215 47 11.222 0.405 0.209 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.215 0.228 0.249 48 11.195 0.353 0.243 1.979 1.976 1.972 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.234 0.213 61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.231 0.232 62 11.149 0.313 0.244 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.230 63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.233 71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.372 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 43. Mean atomic displacement = 0.0052 * Maximum dynamic memory allocated = 494 MB siesta: ============================== Begin CG move = 114 ============================== outcoor: Atomic coordinates (fractional): 0.49206254 0.44091412 0.37535827 2 1 O 0.48644067 0.91736807 0.37800862 2 2 O 0.98469475 0.15802459 0.38159151 2 3 O 0.99524162 0.65387619 0.37530783 2 4 O 0.65491320 0.15897063 0.38270238 2 5 O 0.64044240 0.65373064 0.37519813 2 6 O 0.81785855 0.43662928 0.37838866 2 7 O 0.81779744 0.89944196 0.38175461 2 8 O 0.14375812 0.44092581 0.37558610 2 9 O 0.14947957 0.91721192 0.37801585 2 10 O 0.32080134 0.18238001 0.37847247 2 11 O 0.31764284 0.66197580 0.37745259 2 12 O 0.64093488 0.32041217 0.37846956 3 13 Zn 0.65037697 0.83887727 0.36681811 3 14 Zn 0.99443630 0.31993704 0.37852653 3 15 Zn 0.98547892 0.83875036 0.36688368 3 16 Zn 0.31772183 0.34422597 0.36710523 3 17 Zn 0.31795681 0.84688608 0.36752514 3 18 Zn 0.48271067 0.08741620 0.36970375 3 19 Zn 0.68158291 0.50350481 0.34693603 3 20 Zn 0.16023567 0.08720227 0.36970794 3 21 Zn -0.04660518 0.50379651 0.34700360 3 22 Zn 0.81846078 0.06985238 0.37195264 3 23 Zn 0.81769974 0.60847571 0.39108154 3 24 Zn 0.64688268 0.34676361 0.32569981 2 25 O 0.65393928 0.83813500 0.32344702 2 26 O 0.98543218 0.34619114 0.32593849 2 27 O 0.98125461 0.83845034 0.32349343 2 28 O 0.31515519 0.34062228 0.32379942 2 29 O 0.31773322 0.83279281 0.32361667 2 30 O 0.48437229 0.09036559 0.32391942 2 31 O 0.48790760 0.59012484 0.32785472 2 32 O 0.15201588 0.08978251 0.32395237 2 33 O 0.14678140 0.58993302 0.32792415 2 34 O 0.81728848 0.09360408 0.32518794 2 35 O 0.81758846 0.57595939 0.31922401 2 36 O 0.81703115 0.39189794 0.30587509 3 37 Zn 0.81755853 0.93003450 0.30963130 3 38 Zn 0.15309097 0.42013719 0.30896707 3 39 Zn 0.15149969 0.92250708 0.31072519 3 40 Zn 0.47578296 0.42014997 0.30901656 3 41 Zn 0.48385566 0.92282522 0.31074641 3 42 Zn 0.65023099 0.17083743 0.31058737 3 43 Zn 0.65097948 0.68124047 0.30722499 3 44 Zn 0.31784090 0.17069026 0.30944814 3 45 Zn 0.31752705 0.67225877 0.30877486 3 46 Zn 0.98549361 0.17030101 0.31101371 3 47 Zn 0.98430480 0.68161649 0.30731689 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 0.16319682 0.59458672 0.36783116 1 133 Al 0.47244255 0.59472615 0.36772257 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: 115 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.2446 D Electric field for dipole correction = -0.000000 0.000000 0.001726 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.6213 -118091.6158 -118091.6158 0.0404 -4.0664 Dipole moment in unit cell = 0.0000 -0.0000 -5.7024 D Electric field for dipole correction = -0.000000 0.000000 0.001576 Ry/Bohr/e siesta: 2 -118091.6312 -118091.6221 -118091.6221 0.0074 -4.1029 Dipole moment in unit cell = 0.0000 -0.0000 -5.8924 D Electric field for dipole correction = -0.000000 0.000000 0.001629 Ry/Bohr/e siesta: 3 -118091.6248 -118091.6208 -118091.6208 0.0128 -4.0897 Dipole moment in unit cell = 0.0000 -0.0000 -6.1511 D Electric field for dipole correction = -0.000000 0.000000 0.001700 Ry/Bohr/e siesta: 4 -118091.6209 -118091.6193 -118091.6193 0.0028 -4.0623 Dipole moment in unit cell = 0.0000 -0.0000 -6.1322 D Electric field for dipole correction = -0.000000 0.000000 0.001695 Ry/Bohr/e siesta: 5 -118091.6211 -118091.6195 -118091.6195 0.0019 -4.0640 Dipole moment in unit cell = 0.0000 -0.0000 -6.1177 D Electric field for dipole correction = -0.000000 0.000000 0.001691 Ry/Bohr/e siesta: 6 -118091.6210 -118091.6202 -118091.6202 0.0006 -4.0722 Dipole moment in unit cell = 0.0000 -0.0000 -6.1196 D Electric field for dipole correction = -0.000000 0.000000 0.001691 Ry/Bohr/e siesta: 7 -118091.6209 -118091.6202 -118091.6202 0.0005 -4.0721 Dipole moment in unit cell = 0.0000 -0.0000 -6.1270 D Electric field for dipole correction = -0.000000 0.000000 0.001694 Ry/Bohr/e siesta: E_KS(eV) = -118091.6204 siesta: Atomic forces (eV/Ang): 1 0.024878 -0.031029 0.033798 2 -0.026778 0.002330 -0.013183 3 -0.001778 -0.091491 0.065169 4 0.002109 -0.006652 0.013954 5 -0.011469 -0.030601 -0.012899 6 -0.018855 0.010073 0.007831 7 -0.000674 -0.039517 -0.003802 8 0.009681 0.006430 -0.005811 9 -0.047143 -0.066137 0.027144 10 0.051050 0.016379 -0.005053 11 0.003272 0.018595 0.000095 12 0.069562 -0.012630 -0.036998 13 0.004074 0.010489 -0.040634 14 -0.005448 -0.053547 -0.027281 15 -0.003064 0.131461 -0.061611 16 -0.033920 0.004474 -0.016842 17 -0.018713 0.019594 0.004159 18 -0.015401 -0.001889 -0.004653 19 0.020233 -0.047340 -0.018008 20 -0.030815 -0.051816 -0.016613 21 -0.035857 -0.039027 -0.012776 22 0.049424 -0.045788 0.023120 23 0.008538 0.008895 -0.000649 24 0.007896 -0.017235 0.039585 25 0.004938 0.071446 0.014467 26 -0.005138 -0.004080 -0.021177 27 -0.005665 0.049501 0.035794 28 0.002796 -0.009435 -0.008541 29 -0.007948 -0.011274 0.020866 30 0.003552 -0.001088 -0.023550 31 0.008022 -0.004534 0.005698 32 0.012059 -0.015528 0.008225 33 -0.012117 0.012224 -0.005290 34 -0.012054 0.000919 0.002126 35 0.010117 0.011958 0.037505 36 0.003794 0.018599 0.008309 37 -0.012262 -0.002286 -0.001743 38 0.007876 -0.021621 -0.012182 39 0.026926 -0.013769 -0.008931 40 0.005387 0.001447 -0.009159 41 0.024286 0.012297 0.006111 42 0.005771 -0.037007 0.000372 43 -0.012047 -0.043713 0.011717 44 -0.013134 0.021192 -0.015638 45 -0.008000 0.000293 -0.007931 46 0.009463 -0.019824 0.027287 47 0.005361 -0.016508 -0.000465 48 0.007927 -0.016856 -0.010849 49 0.006354 0.052113 -0.894920 50 -0.003377 -0.058448 0.345827 51 -0.062174 0.298160 0.561923 52 -0.030230 -0.122285 0.520309 53 0.026733 0.290733 0.576015 54 0.032677 -0.120494 0.525702 55 0.078922 0.348993 0.898557 56 -0.068152 -0.172472 0.468614 57 -0.083907 0.344424 0.884738 58 0.067053 -0.190236 0.398926 59 0.006838 0.259093 0.528306 60 -0.003691 -0.321576 1.034811 61 0.000330 0.051130 0.056108 62 -0.009923 0.050353 -0.077732 63 -0.039697 -0.017842 0.144005 64 -0.009796 0.009619 -0.305241 65 0.048827 -0.017225 0.158805 66 0.029305 0.013611 -0.301503 67 -0.001016 -0.380215 -0.243546 68 -0.002628 0.376896 -0.049291 69 0.126709 -0.388541 -0.398985 70 0.080655 0.377632 -0.148244 71 -0.132117 -0.363860 -0.391398 72 -0.075387 0.378924 -0.151193 73 -0.000459 0.014128 -0.056164 74 -0.000677 -0.016387 0.198877 75 0.013816 0.020291 -0.071603 76 0.014917 0.003127 0.142129 77 -0.008606 0.018980 -0.078995 78 -0.008764 0.000676 0.134606 79 -0.001227 0.090103 0.100308 80 0.000943 -0.087908 0.034611 81 -0.003008 0.093916 0.109831 82 -0.016774 -0.083504 0.049306 83 0.004111 0.092504 0.119295 84 0.017279 -0.085316 0.056563 85 0.007987 -0.038909 0.095606 86 0.019232 0.114576 -0.005043 87 -0.003073 -0.031383 0.110031 88 -0.003391 0.109705 0.009388 89 -0.007047 -0.041239 0.099564 90 -0.018803 0.113784 0.000719 91 0.008172 -0.051799 -0.173638 92 0.005141 0.021010 -0.100086 93 0.001676 -0.066338 -0.193710 94 0.001187 0.015624 -0.114241 95 -0.010593 -0.053349 -0.181212 96 -0.006849 0.025039 -0.097676 97 0.000490 0.040808 0.149828 98 0.001044 0.002354 0.186422 99 -0.002429 0.042593 0.153710 100 -0.003660 0.002624 0.193532 101 0.002528 0.041621 0.153973 102 0.004290 0.002029 0.194006 103 0.001922 -0.006712 0.052042 104 0.002057 -0.031082 0.013141 105 0.000933 -0.008276 0.044145 106 0.000762 -0.031070 0.009151 107 -0.002526 -0.007028 0.044988 108 -0.001611 -0.030499 0.012555 109 -0.001510 -0.171381 -0.160050 110 -0.002819 -0.164120 -0.188682 111 0.001261 -0.170404 -0.160123 112 0.002760 -0.163601 -0.188318 113 -0.000826 -0.169408 -0.162429 114 -0.000868 -0.162592 -0.192441 115 0.002090 0.046463 -0.210276 116 0.000152 0.090777 -0.204221 117 -0.002763 0.046193 -0.209335 118 -0.001933 0.088969 -0.205192 119 0.000358 0.044513 -0.209295 120 -0.000082 0.088477 -0.201643 121 0.000364 0.073831 -0.344982 122 0.000635 0.059007 -0.336745 123 -0.000013 0.075451 -0.338933 124 0.000263 0.059499 -0.332958 125 -0.000452 0.073254 -0.352923 126 -0.000658 0.057653 -0.348090 127 0.000001 -0.028775 -0.204729 128 0.000195 -0.031274 -0.206349 129 0.000032 -0.029368 -0.209633 130 -0.000040 -0.031667 -0.208545 131 -0.000016 -0.027655 -0.196430 132 -0.000223 -0.029660 -0.194744 133 0.012110 0.003197 0.005343 134 -0.102632 0.037630 0.027879 ---------------------------------------- Tot -0.052606 0.234565 -0.006235 ---------------------------------------- Max 1.034811 Res 0.158216 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.131461 constrained Stress-tensor-Voigt (kbar): -20.34 -17.20 -7.92 -0.01 -0.29 0.09 (Free)E + p*V (eV/cell) -118041.4771 Target enthalpy (eV/cell) -118091.6204 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 0.475 0.034 0.177 0.265 0.110 0.121 0.069 0.169 0.159 0.125 0.106 0.135 0.149 134 2.096 0.476 0.034 0.178 0.265 0.109 0.121 0.069 0.170 0.159 0.125 0.106 0.135 0.149 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.763 1.786 -0.010 1.717 1.843 1.682 -0.088 -0.103 -0.088 0.004 0.004 0.003 0.006 0.009 2 6.796 1.841 -0.030 1.683 1.906 1.671 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.787 1.843 -0.030 1.598 1.919 1.721 -0.061 -0.142 -0.090 0.006 0.006 0.003 0.005 0.007 4 6.760 1.804 -0.020 1.755 1.771 1.698 -0.100 -0.090 -0.084 0.008 0.006 0.004 0.003 0.005 5 6.787 1.845 -0.031 1.600 1.913 1.724 -0.061 -0.142 -0.090 0.006 0.006 0.003 0.005 0.007 6 6.760 1.804 -0.020 1.756 1.770 1.698 -0.100 -0.090 -0.084 0.008 0.006 0.004 0.003 0.005 7 6.780 1.896 -0.057 1.732 1.764 1.732 -0.106 -0.108 -0.107 0.007 0.007 0.006 0.006 0.009 8 6.794 1.865 -0.039 1.680 1.884 1.678 -0.090 -0.143 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.762 1.786 -0.010 1.716 1.842 1.681 -0.088 -0.103 -0.088 0.004 0.004 0.003 0.006 0.009 10 6.796 1.841 -0.030 1.683 1.906 1.670 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.796 1.843 -0.032 1.636 1.931 1.699 -0.072 -0.149 -0.088 0.005 0.006 0.003 0.006 0.007 12 6.801 1.771 -0.007 1.755 1.796 1.709 -0.094 -0.077 -0.075 0.007 0.006 0.004 0.003 0.003 25 6.795 1.885 -0.053 1.726 1.778 1.737 -0.106 -0.111 -0.096 0.009 0.006 0.008 0.006 0.006 26 6.808 1.859 -0.043 1.721 1.772 1.772 -0.092 -0.109 -0.105 0.006 0.008 0.005 0.008 0.007 27 6.800 1.886 -0.055 1.727 1.779 1.741 -0.107 -0.111 -0.096 0.009 0.007 0.008 0.007 0.006 28 6.809 1.859 -0.043 1.721 1.773 1.771 -0.092 -0.109 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.817 1.858 -0.042 1.761 1.770 1.743 -0.105 -0.109 -0.094 0.007 0.008 0.006 0.008 0.006 30 6.804 1.856 -0.040 1.722 1.777 1.762 -0.093 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.797 1.861 -0.041 1.730 1.777 1.737 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.765 1.826 -0.027 1.784 1.704 1.743 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 33 6.798 1.861 -0.041 1.731 1.779 1.735 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.764 1.826 -0.027 1.783 1.704 1.743 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.784 1.863 -0.040 1.722 1.767 1.731 -0.093 -0.108 -0.091 0.006 0.007 0.006 0.007 0.006 36 6.818 1.888 -0.060 1.792 1.791 1.713 -0.123 -0.112 -0.108 0.007 0.007 0.008 0.006 0.009 49 6.846 1.859 -0.049 1.785 1.750 1.785 -0.111 -0.098 -0.112 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.764 1.760 1.765 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.822 1.855 -0.043 1.772 1.741 1.774 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.759 1.762 1.756 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 53 6.822 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 55 6.804 1.856 -0.040 1.745 1.756 1.761 -0.099 -0.108 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.829 1.857 -0.044 1.779 1.746 1.772 -0.108 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.855 -0.040 1.744 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.828 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.812 1.856 -0.042 1.775 1.735 1.762 -0.105 -0.103 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.041 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.215 0.443 0.226 1.973 1.980 1.970 1.991 1.962 0.011 0.006 0.005 0.002 0.008 0.238 0.202 0.199 14 11.180 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.206 0.236 0.250 15 11.215 0.444 0.225 1.973 1.980 1.970 1.992 1.961 0.011 0.006 0.005 0.002 0.007 0.239 0.202 0.198 16 11.178 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.205 0.235 0.250 17 11.155 0.346 0.235 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.226 0.209 18 11.162 0.327 0.258 1.963 1.982 1.972 1.977 1.970 0.008 0.003 0.008 0.007 0.008 0.197 0.232 0.249 19 11.186 0.359 0.223 1.974 1.982 1.974 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.230 0.228 20 11.132 0.026 0.448 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.254 0.242 0.247 21 11.184 0.362 0.222 1.973 1.983 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.229 0.228 22 11.133 0.025 0.448 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.243 0.247 23 11.176 0.369 0.217 1.973 1.981 1.973 1.983 1.971 0.007 0.005 0.007 0.004 0.008 0.229 0.225 0.225 24 11.125 0.435 0.196 1.979 1.987 1.976 1.977 1.973 0.009 0.003 0.002 0.006 0.010 0.207 0.140 0.225 37 11.212 0.285 0.305 1.982 1.979 1.968 1.976 1.973 0.002 0.003 0.005 0.006 0.005 0.230 0.248 0.244 38 11.199 0.379 0.214 1.977 1.978 1.976 1.980 1.976 0.005 0.005 0.007 0.004 0.005 0.237 0.227 0.228 39 11.200 0.359 0.237 1.975 1.978 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.220 0.229 0.244 40 11.204 0.391 0.208 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 41 11.199 0.363 0.234 1.975 1.978 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.228 0.244 42 11.204 0.393 0.206 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 43 11.225 0.404 0.210 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.216 0.229 0.249 44 11.196 0.357 0.241 1.979 1.976 1.972 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.239 0.234 0.212 45 11.200 0.389 0.208 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.201 0.399 0.212 1.980 1.977 1.970 1.975 1.974 0.006 0.007 0.010 0.008 0.006 0.238 0.224 0.215 47 11.222 0.405 0.209 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.215 0.228 0.249 48 11.196 0.356 0.242 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.234 0.213 61 11.179 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.231 0.232 62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.230 63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.231 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.372 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 495 MB siesta: ============================== Begin CG move = 115 ============================== outcoor: Atomic coordinates (fractional): 0.49207129 0.44090460 0.37534493 2 1 O 0.48638770 0.91743819 0.37802282 2 2 O 0.98465958 0.15797725 0.38156335 2 3 O 0.99521811 0.65385849 0.37531028 2 4 O 0.65493542 0.15905296 0.38268795 2 5 O 0.64045509 0.65372375 0.37519739 2 6 O 0.81793432 0.43672110 0.37835266 2 7 O 0.81778888 0.89947922 0.38175984 2 8 O 0.14386765 0.44087068 0.37557369 2 9 O 0.14954091 0.91725494 0.37802550 2 10 O 0.32079693 0.18238756 0.37847390 2 11 O 0.31768469 0.66199519 0.37746161 2 12 O 0.64092953 0.32047492 0.37844931 3 13 Zn 0.65031705 0.83882525 0.36682294 3 14 Zn 0.99450301 0.32007696 0.37853261 3 15 Zn 0.98547678 0.83878233 0.36688441 3 16 Zn 0.31775002 0.34422085 0.36710328 3 17 Zn 0.31797447 0.84687561 0.36752109 3 18 Zn 0.48275013 0.08741989 0.36971059 3 19 Zn 0.68159801 0.50350714 0.34692815 3 20 Zn 0.16020692 0.08718429 0.36971048 3 21 Zn -0.04653446 0.50371579 0.34699994 3 22 Zn 0.81842556 0.06986575 0.37195354 3 23 Zn 0.81771133 0.60852005 0.39109958 3 24 Zn 0.64688294 0.34688201 0.32573021 2 25 O 0.65395155 0.83810788 0.32344348 2 26 O 0.98544299 0.34614103 0.32596161 2 27 O 0.98120711 0.83844439 0.32348960 2 28 O 0.31507199 0.34068865 0.32380443 2 29 O 0.31774539 0.83274116 0.32362346 2 30 O 0.48436575 0.09038586 0.32391275 2 31 O 0.48787506 0.59016960 0.32786281 2 32 O 0.15205117 0.08976812 0.32395301 2 33 O 0.14679411 0.59004259 0.32792451 2 34 O 0.81726733 0.09361870 0.32516919 2 35 O 0.81766701 0.57601135 0.31919057 2 36 O 0.81704707 0.39196196 0.30587303 3 37 Zn 0.81755716 0.92999696 0.30962725 3 38 Zn 0.15307923 0.42017763 0.30895782 3 39 Zn 0.15150330 0.92246551 0.31073899 3 40 Zn 0.47577171 0.42019908 0.30902710 3 41 Zn 0.48386335 0.92278844 0.31076263 3 42 Zn 0.65021102 0.17079323 0.31058302 3 43 Zn 0.65090752 0.68121677 0.30722821 3 44 Zn 0.31781794 0.17071868 0.30944707 3 45 Zn 0.31749784 0.67223122 0.30878677 3 46 Zn 0.98552438 0.17025457 0.31101545 3 47 Zn 0.98432441 0.68156556 0.30732949 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 0.16322312 0.59461973 0.36783404 1 133 Al 0.47235140 0.59477481 0.36773046 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: 116 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.0893 D Electric field for dipole correction = -0.000000 0.000000 0.001683 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.6215 -118091.6213 -118091.6213 0.0155 -4.0715 Dipole moment in unit cell = 0.0000 -0.0000 -6.1985 D Electric field for dipole correction = -0.000000 0.000000 0.001713 Ry/Bohr/e siesta: 2 -118091.6208 -118091.6204 -118091.6204 0.0015 -4.0632 Dipole moment in unit cell = 0.0000 -0.0000 -6.1556 D Electric field for dipole correction = -0.000000 0.000000 0.001701 Ry/Bohr/e siesta: 3 -118091.6210 -118091.6208 -118091.6208 0.0057 -4.0665 Dipole moment in unit cell = 0.0000 -0.0000 -6.1126 D Electric field for dipole correction = -0.000000 0.000000 0.001690 Ry/Bohr/e siesta: 4 -118091.6214 -118091.6213 -118091.6213 0.0009 -4.0713 Dipole moment in unit cell = 0.0000 -0.0000 -6.1091 D Electric field for dipole correction = -0.000000 0.000000 0.001689 Ry/Bohr/e siesta: 5 -118091.6214 -118091.6213 -118091.6213 0.0008 -4.0716 Dipole moment in unit cell = 0.0000 -0.0000 -6.1149 D Electric field for dipole correction = -0.000000 0.000000 0.001690 Ry/Bohr/e siesta: 6 -118091.6213 -118091.6213 -118091.6213 0.0002 -4.0699 Dipole moment in unit cell = 0.0000 -0.0000 -6.1125 D Electric field for dipole correction = -0.000000 0.000000 0.001690 Ry/Bohr/e siesta: E_KS(eV) = -118091.6213 siesta: Atomic forces (eV/Ang): 1 0.020139 -0.018043 0.033554 2 -0.015052 -0.008164 -0.016129 3 0.002335 -0.050221 0.063749 4 0.010594 -0.006279 0.013588 5 -0.011511 -0.034049 -0.008558 6 -0.024383 0.008079 0.007997 7 -0.002829 -0.041056 0.009056 8 0.002867 -0.000643 -0.009952 9 -0.047299 -0.042791 0.029809 10 0.040692 0.003192 -0.007570 11 0.003716 0.014180 -0.000540 12 0.046575 -0.007051 -0.030259 13 0.001314 0.002211 -0.037478 14 0.001007 -0.036551 -0.021989 15 -0.014820 0.062359 -0.058162 16 -0.027016 0.004708 -0.016360 17 -0.017539 0.014397 0.003372 18 -0.019612 0.002972 -0.003923 19 0.011707 -0.039817 -0.022078 20 -0.030169 -0.034289 -0.012762 21 -0.027066 -0.026170 -0.013930 22 0.034525 -0.027547 0.017403 23 0.008761 0.003913 -0.002958 24 0.003537 -0.023128 0.031682 25 0.006630 0.054740 0.000319 26 -0.006998 -0.001613 -0.014159 27 -0.005828 0.052500 0.024526 28 0.007922 -0.009476 -0.002917 29 0.000886 -0.014077 0.015924 30 0.002922 0.003738 -0.021660 31 0.005144 -0.007429 0.007524 32 0.010849 -0.015443 0.008491 33 -0.012585 0.009808 -0.005876 34 -0.011580 -0.008733 0.008114 35 0.011838 0.009403 0.038049 36 -0.002582 0.010633 0.020960 37 -0.011539 -0.009413 0.002752 38 0.011388 -0.011473 -0.013976 39 0.022019 -0.018687 -0.005421 40 0.002152 0.005612 -0.008383 41 0.021239 0.005414 0.002327 42 0.007384 -0.029525 -0.006024 43 -0.008811 -0.031005 0.011241 44 -0.002691 0.019473 -0.020111 45 -0.005010 -0.000172 -0.007393 46 0.018269 -0.015997 0.001792 47 -0.000677 -0.009408 -0.001824 48 0.005590 -0.005446 -0.021742 49 0.006253 0.050005 -0.895436 50 -0.003740 -0.057980 0.344087 51 -0.062774 0.298118 0.562346 52 -0.029627 -0.122047 0.523287 53 0.026653 0.290148 0.581700 54 0.032415 -0.120360 0.528869 55 0.078479 0.350387 0.899463 56 -0.069323 -0.172958 0.469198 57 -0.083469 0.345402 0.885230 58 0.068231 -0.190358 0.400300 59 0.006801 0.260237 0.529322 60 -0.003639 -0.322159 1.037357 61 0.000729 0.050630 0.056249 62 -0.009070 0.052635 -0.076860 63 -0.039867 -0.019193 0.144211 64 -0.010090 0.010637 -0.305277 65 0.048570 -0.018361 0.159024 66 0.028612 0.016336 -0.301895 67 0.000041 -0.380671 -0.244095 68 -0.002580 0.376809 -0.048426 69 0.126148 -0.389716 -0.399770 70 0.081173 0.376260 -0.147050 71 -0.132496 -0.364046 -0.391678 72 -0.075870 0.378743 -0.150668 73 -0.000487 0.014345 -0.055919 74 -0.000788 -0.016857 0.198828 75 0.013804 0.020639 -0.071479 76 0.014921 0.002912 0.142126 77 -0.008529 0.019252 -0.078938 78 -0.008667 0.000177 0.134600 79 -0.001337 0.090130 0.100967 80 0.000971 -0.087885 0.034316 81 -0.002968 0.093927 0.110563 82 -0.016798 -0.083315 0.048949 83 0.004157 0.092444 0.119857 84 0.017277 -0.085268 0.056432 85 0.008046 -0.039079 0.095554 86 0.019269 0.114708 -0.004695 87 -0.003107 -0.031585 0.109930 88 -0.003415 0.109781 0.009506 89 -0.007070 -0.041360 0.099446 90 -0.018821 0.113833 0.000875 91 0.008166 -0.051525 -0.173995 92 0.005136 0.020873 -0.100010 93 0.001634 -0.066149 -0.193970 94 0.001256 0.015429 -0.114186 95 -0.010551 -0.053106 -0.181467 96 -0.006909 0.024903 -0.097621 97 0.000510 0.040887 0.149897 98 0.001047 0.002367 0.186344 99 -0.002440 0.042662 0.153807 100 -0.003657 0.002620 0.193509 101 0.002529 0.041680 0.154070 102 0.004291 0.002047 0.193992 103 0.001927 -0.006782 0.052106 104 0.002034 -0.031066 0.013187 105 0.000933 -0.008368 0.044185 106 0.000780 -0.031092 0.009154 107 -0.002538 -0.007134 0.045016 108 -0.001622 -0.030506 0.012546 109 -0.001517 -0.171380 -0.160162 110 -0.002833 -0.164043 -0.188743 111 0.001269 -0.170416 -0.160230 112 0.002771 -0.163526 -0.188377 113 -0.000823 -0.169406 -0.162542 114 -0.000863 -0.162518 -0.192512 115 0.002097 0.046454 -0.210375 116 0.000163 0.090755 -0.204248 117 -0.002766 0.046182 -0.209425 118 -0.001939 0.088950 -0.205234 119 0.000353 0.044506 -0.209397 120 -0.000094 0.088449 -0.201668 121 0.000364 0.073940 -0.344257 122 0.000636 0.059129 -0.336046 123 -0.000014 0.075551 -0.338211 124 0.000263 0.059625 -0.332266 125 -0.000444 0.073373 -0.352195 126 -0.000664 0.057779 -0.347395 127 0.000002 -0.028897 -0.205600 128 0.000196 -0.031391 -0.207216 129 0.000032 -0.029491 -0.210505 130 -0.000040 -0.031784 -0.209411 131 -0.000017 -0.027777 -0.197302 132 -0.000223 -0.029777 -0.195610 133 0.004310 -0.003611 0.007376 134 -0.065309 0.016884 0.021940 ---------------------------------------- Tot -0.058147 0.234225 -0.022542 ---------------------------------------- Max 1.037357 Res 0.158035 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.065309 constrained Stress-tensor-Voigt (kbar): -20.34 -17.20 -7.91 -0.01 -0.29 0.09 (Free)E + p*V (eV/cell) -118041.5029 Target enthalpy (eV/cell) -118091.6213 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 0.475 0.034 0.177 0.265 0.109 0.121 0.069 0.170 0.159 0.125 0.106 0.135 0.149 134 2.095 0.476 0.034 0.178 0.265 0.109 0.121 0.069 0.170 0.159 0.125 0.106 0.135 0.149 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.763 1.786 -0.010 1.716 1.843 1.682 -0.088 -0.103 -0.088 0.004 0.004 0.003 0.006 0.009 2 6.796 1.841 -0.030 1.682 1.905 1.671 -0.086 -0.145 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.787 1.843 -0.030 1.598 1.919 1.721 -0.061 -0.143 -0.090 0.006 0.006 0.003 0.005 0.007 4 6.760 1.804 -0.020 1.755 1.770 1.698 -0.100 -0.090 -0.084 0.008 0.006 0.004 0.003 0.005 5 6.787 1.845 -0.031 1.600 1.913 1.724 -0.061 -0.142 -0.090 0.006 0.006 0.003 0.005 0.007 6 6.760 1.804 -0.020 1.756 1.770 1.698 -0.100 -0.090 -0.084 0.008 0.006 0.004 0.003 0.005 7 6.780 1.896 -0.057 1.732 1.764 1.732 -0.106 -0.108 -0.107 0.007 0.007 0.006 0.006 0.009 8 6.793 1.866 -0.039 1.680 1.884 1.678 -0.090 -0.143 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.762 1.786 -0.010 1.716 1.842 1.681 -0.088 -0.103 -0.088 0.004 0.004 0.003 0.006 0.009 10 6.796 1.841 -0.030 1.683 1.906 1.670 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.796 1.843 -0.032 1.636 1.931 1.699 -0.072 -0.149 -0.088 0.005 0.006 0.003 0.006 0.007 12 6.801 1.771 -0.007 1.755 1.796 1.710 -0.094 -0.077 -0.076 0.007 0.006 0.004 0.003 0.003 25 6.795 1.885 -0.054 1.726 1.778 1.737 -0.106 -0.111 -0.096 0.009 0.006 0.008 0.006 0.006 26 6.809 1.859 -0.043 1.721 1.772 1.772 -0.092 -0.109 -0.105 0.006 0.008 0.005 0.008 0.007 27 6.799 1.886 -0.055 1.727 1.779 1.741 -0.107 -0.111 -0.096 0.009 0.007 0.008 0.007 0.006 28 6.809 1.859 -0.043 1.721 1.773 1.771 -0.092 -0.109 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.817 1.858 -0.042 1.761 1.770 1.743 -0.105 -0.109 -0.094 0.007 0.008 0.006 0.008 0.006 30 6.804 1.855 -0.040 1.722 1.777 1.762 -0.093 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.797 1.861 -0.041 1.730 1.777 1.736 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.765 1.826 -0.027 1.784 1.704 1.743 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 33 6.798 1.861 -0.041 1.731 1.779 1.735 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.764 1.826 -0.027 1.783 1.703 1.743 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.784 1.863 -0.040 1.722 1.767 1.731 -0.093 -0.108 -0.091 0.006 0.007 0.006 0.007 0.006 36 6.818 1.888 -0.060 1.792 1.791 1.713 -0.123 -0.112 -0.108 0.007 0.007 0.008 0.006 0.009 49 6.846 1.859 -0.049 1.785 1.750 1.785 -0.111 -0.098 -0.112 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.764 1.760 1.765 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.822 1.855 -0.043 1.772 1.741 1.774 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.759 1.762 1.756 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 53 6.822 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 55 6.804 1.856 -0.040 1.745 1.756 1.761 -0.099 -0.108 -0.101 0.006 0.007 0.006 0.007 0.007 56 6.829 1.857 -0.044 1.779 1.746 1.772 -0.108 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.855 -0.040 1.744 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.828 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.811 1.856 -0.042 1.775 1.735 1.762 -0.105 -0.103 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 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 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.215 0.443 0.226 1.973 1.980 1.970 1.991 1.962 0.011 0.006 0.005 0.002 0.008 0.238 0.203 0.199 14 11.180 0.339 0.246 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.206 0.236 0.250 15 11.215 0.444 0.225 1.973 1.980 1.970 1.992 1.961 0.011 0.006 0.005 0.002 0.008 0.239 0.202 0.198 16 11.178 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.205 0.235 0.250 17 11.154 0.345 0.235 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.226 0.209 18 11.162 0.327 0.258 1.963 1.982 1.972 1.977 1.970 0.008 0.003 0.008 0.007 0.008 0.197 0.232 0.249 19 11.186 0.359 0.223 1.974 1.982 1.974 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.230 0.228 20 11.132 0.026 0.448 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.254 0.242 0.247 21 11.184 0.362 0.222 1.973 1.983 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.229 0.228 22 11.133 0.025 0.448 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.243 0.248 23 11.176 0.369 0.217 1.973 1.981 1.973 1.983 1.971 0.007 0.005 0.007 0.004 0.008 0.229 0.225 0.225 24 11.125 0.435 0.196 1.979 1.987 1.977 1.977 1.973 0.009 0.003 0.002 0.006 0.010 0.206 0.140 0.225 37 11.213 0.286 0.305 1.982 1.979 1.968 1.976 1.973 0.002 0.003 0.005 0.006 0.005 0.230 0.248 0.244 38 11.199 0.379 0.215 1.977 1.978 1.976 1.980 1.976 0.005 0.005 0.007 0.004 0.005 0.236 0.227 0.228 39 11.200 0.359 0.237 1.975 1.978 1.972 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.220 0.230 0.244 40 11.204 0.391 0.207 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 41 11.200 0.363 0.234 1.975 1.978 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.228 0.244 42 11.204 0.393 0.206 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 43 11.225 0.405 0.210 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.216 0.229 0.249 44 11.196 0.357 0.241 1.979 1.976 1.972 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.239 0.234 0.212 45 11.200 0.389 0.208 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.200 0.398 0.213 1.980 1.977 1.970 1.975 1.974 0.006 0.007 0.010 0.008 0.006 0.238 0.224 0.215 47 11.222 0.405 0.209 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.215 0.228 0.249 48 11.196 0.355 0.243 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.234 0.213 61 11.179 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.231 0.232 62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.230 63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.372 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 44. Mean atomic displacement = 0.0041 * Maximum dynamic memory allocated = 496 MB siesta: ============================== Begin CG move = 116 ============================== outcoor: Atomic coordinates (fractional): 0.49221002 0.44080323 0.37542903 2 1 O 0.48639070 0.91722126 0.37796449 2 2 O 0.98475881 0.15774299 0.38172959 2 3 O 0.99535569 0.65385627 0.37532628 2 4 O 0.65479355 0.15863119 0.38270748 2 5 O 0.64023361 0.65379478 0.37521182 2 6 O 0.81773787 0.43622965 0.37844981 2 7 O 0.81783116 0.89938919 0.38173198 2 8 O 0.14324285 0.44070508 0.37564968 2 9 O 0.14972090 0.91717788 0.37799126 2 10 O 0.32083636 0.18246708 0.37846976 2 11 O 0.31795587 0.66190247 0.37739268 2 12 O 0.64095221 0.32034581 0.37843617 3 13 Zn 0.65046270 0.83869513 0.36677684 3 14 Zn 0.99423280 0.32018136 0.37842601 3 15 Zn 0.98526862 0.83874101 0.36685668 3 16 Zn 0.31754690 0.34433097 0.36711314 3 17 Zn 0.31777920 0.84691997 0.36752415 3 18 Zn 0.48275178 0.08713942 0.36965970 3 19 Zn 0.68132535 0.50326755 0.34692594 3 20 Zn 0.16005952 0.08704686 0.36968246 3 21 Zn -0.04642469 0.50371313 0.34703607 3 22 Zn 0.81857559 0.06986175 0.37194677 3 23 Zn 0.81771259 0.60826018 0.39110857 3 24 Zn 0.64693464 0.34698381 0.32566084 2 25 O 0.65386815 0.83815919 0.32342906 2 26 O 0.98537217 0.34661480 0.32594753 2 27 O 0.98137875 0.83839334 0.32349376 2 28 O 0.31527018 0.34043996 0.32381827 2 29 O 0.31774046 0.83288539 0.32357336 2 30 O 0.48442135 0.09028851 0.32394006 2 31 O 0.48803542 0.58996124 0.32785774 2 32 O 0.15187081 0.08986820 0.32394218 2 33 O 0.14667357 0.58973112 0.32793660 2 34 O 0.81740931 0.09364933 0.32527286 2 35 O 0.81746613 0.57596456 0.31930081 2 36 O 0.81691947 0.39175054 0.30588214 3 37 Zn 0.81765014 0.93000486 0.30961430 3 38 Zn 0.15327989 0.41995706 0.30897044 3 39 Zn 0.15151198 0.92259937 0.31069393 3 40 Zn 0.47596510 0.42012322 0.30900657 3 41 Zn 0.48390392 0.92267129 0.31071577 3 42 Zn 0.65018742 0.17068302 0.31061092 3 43 Zn 0.65105166 0.68140424 0.30718878 3 44 Zn 0.31783118 0.17065218 0.30943776 3 45 Zn 0.31770907 0.67218527 0.30876227 3 46 Zn 0.98544832 0.17029703 0.31100855 3 47 Zn 0.98432343 0.68164541 0.30726592 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 0.16319667 0.59451921 0.36783916 1 133 Al 0.47204575 0.59477832 0.36774726 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: 117 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.2591 D Electric field for dipole correction = -0.000000 0.000000 0.001730 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.6225 -118091.6162 -118091.6163 0.0347 -4.0670 Dipole moment in unit cell = 0.0000 -0.0000 -5.9496 D Electric field for dipole correction = -0.000000 0.000000 0.001644 Ry/Bohr/e siesta: 2 -118091.6286 -118091.6227 -118091.6227 0.0074 -4.0823 Dipole moment in unit cell = 0.0000 -0.0000 -6.0989 D Electric field for dipole correction = -0.000000 0.000000 0.001686 Ry/Bohr/e siesta: 3 -118091.6235 -118091.6202 -118091.6202 0.0157 -4.0747 Dipole moment in unit cell = 0.0000 -0.0000 -6.2136 D Electric field for dipole correction = -0.000000 0.000000 0.001717 Ry/Bohr/e siesta: 4 -118091.6219 -118091.6207 -118091.6207 0.0049 -4.0609 Dipole moment in unit cell = 0.0000 -0.0000 -6.2032 D Electric field for dipole correction = -0.000000 0.000000 0.001715 Ry/Bohr/e siesta: 5 -118091.6221 -118091.6210 -118091.6210 0.0030 -4.0613 Dipole moment in unit cell = 0.0000 -0.0000 -6.1742 D Electric field for dipole correction = -0.000000 0.000000 0.001707 Ry/Bohr/e siesta: 6 -118091.6222 -118091.6218 -118091.6218 0.0004 -4.0686 Dipole moment in unit cell = 0.0000 -0.0000 -6.1754 D Electric field for dipole correction = -0.000000 0.000000 0.001707 Ry/Bohr/e siesta: E_KS(eV) = -118091.6218 siesta: Atomic forces (eV/Ang): 1 -0.015063 0.017281 0.013068 2 -0.010842 -0.020810 -0.010868 3 0.006046 0.023482 0.051761 4 -0.017372 -0.006141 0.022760 5 -0.011011 0.030617 -0.026377 6 0.003095 -0.015287 0.012990 7 0.000312 -0.004392 -0.024605 8 -0.013381 0.009478 -0.002509 9 0.025345 0.020048 0.003650 10 -0.040991 -0.004679 -0.001118 11 -0.005899 -0.016239 -0.018138 12 -0.095958 0.019062 -0.005486 13 0.007466 -0.062564 -0.006037 14 -0.024254 -0.026485 -0.021911 15 -0.014457 -0.087074 -0.000465 16 0.043215 0.011676 -0.007880 17 0.015819 0.006220 0.021870 18 0.050571 -0.019341 -0.024198 19 -0.011081 0.030383 0.008862 20 -0.005970 0.007006 0.015221 21 0.004204 0.026902 0.012502 22 -0.012745 -0.001353 -0.008562 23 -0.004092 0.007137 0.011967 24 -0.017762 0.002624 0.012919 25 -0.008602 0.010692 0.021734 26 0.015328 0.005879 -0.024532 27 0.005372 -0.013830 0.026415 28 -0.004394 -0.001673 -0.019830 29 0.001467 0.008305 0.007060 30 -0.004134 -0.021524 -0.021811 31 -0.006367 -0.010611 -0.014345 32 -0.001322 -0.004657 0.004003 33 0.001893 0.007116 -0.007975 34 0.003537 0.019225 -0.008170 35 -0.005620 0.003409 0.010764 36 0.017290 0.023818 -0.009514 37 0.011342 0.032765 -0.019331 38 0.001625 -0.008162 0.009226 39 0.026310 0.008835 -0.010737 40 0.003792 -0.012167 0.001137 41 -0.023222 0.009760 0.011665 42 -0.007429 0.000650 0.006103 43 0.003388 -0.019818 0.013362 44 -0.013232 -0.029224 0.023849 45 0.001699 -0.006477 0.004727 46 -0.017957 -0.000016 0.061571 47 0.003087 0.002116 -0.000828 48 0.003744 -0.040948 0.045796 49 0.007986 0.051770 -0.888054 50 -0.002223 -0.057816 0.344583 51 -0.061276 0.296383 0.562297 52 -0.032387 -0.121053 0.512188 53 0.026229 0.289848 0.570155 54 0.034299 -0.120872 0.516213 55 0.080517 0.346969 0.903890 56 -0.067239 -0.171822 0.454774 57 -0.085402 0.344172 0.887511 58 0.066200 -0.190574 0.381154 59 0.006461 0.257806 0.527063 60 -0.003364 -0.322354 1.029382 61 -0.001201 0.053756 0.053313 62 -0.011129 0.045552 -0.078434 63 -0.039197 -0.017291 0.143329 64 -0.010968 0.007457 -0.305892 65 0.049619 -0.016695 0.156936 66 0.031858 0.010503 -0.301470 67 -0.000768 -0.378508 -0.244130 68 -0.002394 0.375736 -0.049270 69 0.125917 -0.385152 -0.398376 70 0.082371 0.378898 -0.152076 71 -0.131473 -0.362807 -0.391055 72 -0.077313 0.379425 -0.154922 73 -0.000146 0.013410 -0.055121 74 -0.000450 -0.015638 0.199617 75 0.013893 0.019988 -0.071315 76 0.015214 0.003616 0.142424 77 -0.008997 0.018790 -0.078239 78 -0.009272 0.001219 0.135392 79 -0.001233 0.089874 0.099874 80 0.000749 -0.087691 0.035056 81 -0.002975 0.093542 0.109632 82 -0.017105 -0.083476 0.051014 83 0.004186 0.092201 0.118804 84 0.017811 -0.085097 0.057784 85 0.008072 -0.038378 0.094986 86 0.019298 0.114089 -0.005983 87 -0.002907 -0.030910 0.109713 88 -0.003214 0.109493 0.009144 89 -0.007295 -0.040688 0.099330 90 -0.019063 0.113371 0.000138 91 0.008274 -0.052234 -0.173702 92 0.005533 0.021213 -0.100659 93 0.001565 -0.066811 -0.193667 94 0.001004 0.015854 -0.115159 95 -0.010597 -0.053665 -0.181205 96 -0.007061 0.025332 -0.098080 97 0.000436 0.040696 0.149802 98 0.001013 0.002484 0.186542 99 -0.002483 0.042470 0.153820 100 -0.003684 0.002817 0.193810 101 0.002611 0.041482 0.154019 102 0.004382 0.002206 0.194201 103 0.001936 -0.006649 0.052024 104 0.002078 -0.031202 0.013473 105 0.000950 -0.008233 0.043979 106 0.000804 -0.031229 0.009329 107 -0.002555 -0.006991 0.044919 108 -0.001718 -0.030629 0.012832 109 -0.001535 -0.171285 -0.160268 110 -0.002840 -0.164303 -0.188900 111 0.001307 -0.170289 -0.160374 112 0.002817 -0.163768 -0.188569 113 -0.000851 -0.169282 -0.162708 114 -0.000903 -0.162760 -0.192714 115 0.002103 0.046562 -0.210410 116 0.000173 0.090779 -0.204492 117 -0.002806 0.046287 -0.209443 118 -0.001986 0.088961 -0.205427 119 0.000385 0.044600 -0.209393 120 -0.000057 0.088465 -0.201834 121 0.000366 0.073878 -0.344610 122 0.000631 0.059107 -0.336350 123 0.000001 0.075486 -0.338556 124 0.000266 0.059609 -0.332552 125 -0.000470 0.073311 -0.352549 126 -0.000668 0.057768 -0.347694 127 0.000001 -0.028843 -0.205232 128 0.000195 -0.031342 -0.206845 129 0.000032 -0.029433 -0.210136 130 -0.000039 -0.031733 -0.209037 131 -0.000018 -0.027719 -0.196933 132 -0.000223 -0.029727 -0.195239 133 0.026240 -0.014339 0.016157 134 0.090439 -0.056654 -0.003778 ---------------------------------------- Tot -0.030475 0.352306 0.059514 ---------------------------------------- Max 1.029382 Res 0.157353 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.095958 constrained Stress-tensor-Voigt (kbar): -20.35 -17.09 -7.98 0.04 -0.31 0.12 (Free)E + p*V (eV/cell) -118041.5255 Target enthalpy (eV/cell) -118091.6218 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 2.095 0.476 0.034 0.178 0.265 0.109 0.121 0.069 0.170 0.159 0.125 0.106 0.135 0.149 134 2.093 0.475 0.034 0.177 0.265 0.109 0.121 0.069 0.169 0.159 0.125 0.106 0.136 0.149 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.762 1.786 -0.010 1.715 1.843 1.681 -0.088 -0.103 -0.088 0.004 0.004 0.003 0.006 0.009 2 6.796 1.841 -0.030 1.683 1.905 1.671 -0.086 -0.145 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.785 1.844 -0.030 1.599 1.918 1.721 -0.061 -0.143 -0.089 0.006 0.006 0.003 0.005 0.007 4 6.760 1.804 -0.020 1.755 1.771 1.698 -0.100 -0.090 -0.084 0.008 0.006 0.004 0.003 0.005 5 6.787 1.846 -0.031 1.600 1.912 1.724 -0.061 -0.142 -0.089 0.006 0.006 0.004 0.006 0.007 6 6.759 1.804 -0.019 1.755 1.770 1.697 -0.100 -0.090 -0.083 0.008 0.006 0.004 0.003 0.005 7 6.779 1.896 -0.057 1.731 1.765 1.731 -0.106 -0.108 -0.107 0.007 0.007 0.006 0.006 0.009 8 6.794 1.865 -0.039 1.681 1.884 1.678 -0.090 -0.143 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.761 1.786 -0.010 1.715 1.842 1.681 -0.087 -0.103 -0.088 0.004 0.004 0.003 0.006 0.009 10 6.797 1.841 -0.030 1.683 1.906 1.670 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.795 1.843 -0.031 1.636 1.930 1.699 -0.072 -0.149 -0.088 0.005 0.006 0.003 0.006 0.007 12 6.804 1.772 -0.008 1.756 1.796 1.712 -0.094 -0.077 -0.076 0.007 0.006 0.004 0.003 0.004 25 6.796 1.885 -0.054 1.728 1.779 1.737 -0.107 -0.111 -0.096 0.009 0.006 0.008 0.006 0.006 26 6.809 1.859 -0.043 1.721 1.772 1.772 -0.092 -0.109 -0.105 0.006 0.008 0.006 0.008 0.007 27 6.800 1.886 -0.055 1.729 1.778 1.741 -0.108 -0.111 -0.096 0.009 0.007 0.008 0.007 0.006 28 6.809 1.859 -0.043 1.721 1.772 1.772 -0.092 -0.109 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.816 1.858 -0.042 1.761 1.770 1.743 -0.104 -0.109 -0.094 0.007 0.008 0.006 0.008 0.006 30 6.804 1.856 -0.040 1.721 1.777 1.762 -0.093 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.797 1.861 -0.041 1.731 1.776 1.736 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.765 1.826 -0.027 1.784 1.704 1.743 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 33 6.798 1.861 -0.041 1.731 1.779 1.735 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.763 1.826 -0.027 1.783 1.703 1.743 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.783 1.863 -0.040 1.722 1.766 1.731 -0.093 -0.108 -0.091 0.006 0.007 0.006 0.007 0.006 36 6.817 1.888 -0.060 1.792 1.791 1.713 -0.123 -0.112 -0.108 0.007 0.007 0.008 0.006 0.009 49 6.846 1.859 -0.049 1.785 1.750 1.785 -0.111 -0.098 -0.112 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.764 1.759 1.765 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.822 1.855 -0.043 1.772 1.742 1.774 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 53 6.822 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 55 6.803 1.856 -0.040 1.745 1.756 1.761 -0.099 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.829 1.857 -0.044 1.780 1.746 1.772 -0.108 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.855 -0.040 1.744 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.829 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 60 6.812 1.856 -0.042 1.775 1.735 1.762 -0.105 -0.103 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.819 1.855 -0.041 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.215 0.443 0.226 1.973 1.980 1.970 1.991 1.962 0.011 0.006 0.005 0.002 0.008 0.238 0.202 0.199 14 11.179 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.206 0.235 0.250 15 11.215 0.444 0.225 1.973 1.980 1.970 1.991 1.962 0.011 0.006 0.005 0.002 0.008 0.239 0.202 0.199 16 11.178 0.338 0.245 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.205 0.235 0.250 17 11.155 0.346 0.235 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.226 0.209 18 11.162 0.326 0.259 1.963 1.982 1.972 1.977 1.970 0.008 0.003 0.008 0.007 0.008 0.197 0.232 0.249 19 11.186 0.359 0.223 1.974 1.982 1.974 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.235 0.230 0.228 20 11.132 0.027 0.447 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.254 0.242 0.247 21 11.185 0.362 0.222 1.973 1.982 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.229 0.228 22 11.132 0.024 0.449 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.243 0.247 23 11.177 0.368 0.217 1.973 1.981 1.973 1.983 1.971 0.007 0.005 0.007 0.004 0.008 0.229 0.225 0.225 24 11.126 0.436 0.196 1.979 1.987 1.977 1.978 1.973 0.009 0.003 0.002 0.006 0.010 0.206 0.140 0.225 37 11.212 0.285 0.305 1.982 1.979 1.968 1.976 1.973 0.002 0.003 0.005 0.006 0.005 0.230 0.248 0.244 38 11.200 0.381 0.214 1.977 1.978 1.976 1.980 1.977 0.005 0.005 0.007 0.004 0.005 0.237 0.227 0.228 39 11.200 0.359 0.237 1.975 1.978 1.973 1.977 1.979 0.004 0.006 0.007 0.006 0.005 0.220 0.229 0.244 40 11.203 0.391 0.208 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 41 11.199 0.362 0.234 1.975 1.978 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.228 0.244 42 11.204 0.392 0.207 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 43 11.226 0.406 0.209 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.216 0.229 0.249 44 11.196 0.357 0.241 1.979 1.976 1.972 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.239 0.234 0.213 45 11.200 0.390 0.208 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.202 0.401 0.212 1.980 1.977 1.970 1.975 1.974 0.006 0.007 0.010 0.008 0.006 0.238 0.224 0.215 47 11.223 0.406 0.209 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.215 0.228 0.249 48 11.196 0.356 0.242 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.234 0.213 61 11.179 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.231 0.232 62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.230 63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.231 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.231 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.372 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 496 MB siesta: ============================== Begin CG move = 117 ============================== outcoor: Atomic coordinates (fractional): 0.49217489 0.44082890 0.37540773 2 1 O 0.48638994 0.91727619 0.37797926 2 2 O 0.98473368 0.15780231 0.38168749 2 3 O 0.99532085 0.65385684 0.37532223 2 4 O 0.65482947 0.15873799 0.38270254 2 5 O 0.64028970 0.65377679 0.37520817 2 6 O 0.81778762 0.43635410 0.37842521 2 7 O 0.81782045 0.89941199 0.38173903 2 8 O 0.14340107 0.44074702 0.37563044 2 9 O 0.14967532 0.91719740 0.37799993 2 10 O 0.32082638 0.18244694 0.37847081 2 11 O 0.31788720 0.66192595 0.37741014 2 12 O 0.64094646 0.32037850 0.37843949 3 13 Zn 0.65042582 0.83872808 0.36678851 3 14 Zn 0.99430122 0.32015492 0.37845301 3 15 Zn 0.98532133 0.83875147 0.36686370 3 16 Zn 0.31759834 0.34430308 0.36711064 3 17 Zn 0.31782865 0.84690874 0.36752338 3 18 Zn 0.48275136 0.08721044 0.36967259 3 19 Zn 0.68139439 0.50332822 0.34692650 3 20 Zn 0.16009685 0.08708166 0.36968956 3 21 Zn -0.04645248 0.50371380 0.34702692 3 22 Zn 0.81853760 0.06986276 0.37194848 3 23 Zn 0.81771227 0.60832599 0.39110629 3 24 Zn 0.64692155 0.34695803 0.32567841 2 25 O 0.65388927 0.83814620 0.32343271 2 26 O 0.98539011 0.34649483 0.32595110 2 27 O 0.98133529 0.83840627 0.32349271 2 28 O 0.31521999 0.34050293 0.32381476 2 29 O 0.31774171 0.83284887 0.32358605 2 30 O 0.48440727 0.09031317 0.32393315 2 31 O 0.48799481 0.59001400 0.32785902 2 32 O 0.15191648 0.08984286 0.32394493 2 33 O 0.14670409 0.58980999 0.32793354 2 34 O 0.81737335 0.09364157 0.32524661 2 35 O 0.81751700 0.57597641 0.31927290 2 36 O 0.81695178 0.39180408 0.30587983 3 37 Zn 0.81762659 0.93000286 0.30961758 3 38 Zn 0.15322908 0.42001291 0.30896725 3 39 Zn 0.15150978 0.92256547 0.31070534 3 40 Zn 0.47591613 0.42014243 0.30901177 3 41 Zn 0.48389365 0.92270096 0.31072763 3 42 Zn 0.65019339 0.17071093 0.31060386 3 43 Zn 0.65101516 0.68135677 0.30719877 3 44 Zn 0.31782783 0.17066902 0.30944012 3 45 Zn 0.31765558 0.67219690 0.30876847 3 46 Zn 0.98546758 0.17028627 0.31101030 3 47 Zn 0.98432368 0.68162519 0.30728202 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 0.16320337 0.59454466 0.36783786 1 133 Al 0.47212315 0.59477743 0.36774301 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: 118 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.1370 D Electric field for dipole correction = -0.000000 0.000000 0.001696 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.6230 -118091.6236 -118091.6236 0.0016 -4.0695 Dipole moment in unit cell = 0.0000 -0.0000 -6.2952 D Electric field for dipole correction = -0.000000 0.000000 0.001740 Ry/Bohr/e siesta: 2 -118091.6218 -118091.6212 -118091.6212 0.0027 -4.0560 Dipole moment in unit cell = 0.0000 -0.0000 -6.1895 D Electric field for dipole correction = -0.000000 0.000000 0.001711 Ry/Bohr/e siesta: 3 -118091.6223 -118091.6227 -118091.6228 0.0008 -4.0651 Dipole moment in unit cell = 0.0000 -0.0000 -6.1781 D Electric field for dipole correction = -0.000000 0.000000 0.001708 Ry/Bohr/e siesta: 4 -118091.6225 -118091.6226 -118091.6226 0.0004 -4.0675 Dipole moment in unit cell = 0.0000 -0.0000 -6.1713 D Electric field for dipole correction = -0.000000 0.000000 0.001706 Ry/Bohr/e siesta: E_KS(eV) = -118091.6227 siesta: Atomic forces (eV/Ang): 1 -0.004456 0.008855 0.018336 2 -0.012273 -0.018087 -0.012527 3 0.005821 0.007300 0.055731 4 -0.011112 -0.004706 0.021218 5 -0.011329 0.016482 -0.023434 6 -0.000943 -0.009285 0.012264 7 -0.001441 -0.011883 -0.017546 8 -0.009097 0.006410 -0.004589 9 0.007743 0.003817 0.011766 10 -0.021575 -0.002831 -0.003506 11 -0.003565 -0.009660 -0.015440 12 -0.058607 0.010878 -0.015721 13 0.007143 -0.046974 -0.012412 14 -0.018303 -0.029526 -0.023216 15 -0.017116 -0.051530 -0.017443 16 0.025224 0.009374 -0.012113 17 0.001066 0.007778 0.018871 18 0.033467 -0.013435 -0.018469 19 -0.004393 0.016272 0.002105 20 -0.012563 -0.002485 0.008343 21 -0.003181 0.014485 0.006451 22 0.001424 -0.000387 0.003337 23 -0.002150 0.004510 0.009317 24 -0.013155 -0.003987 0.014431 25 -0.004207 0.019771 0.016928 26 0.010147 0.004784 -0.023056 27 0.001903 0.000722 0.026382 28 -0.001507 -0.003864 -0.015861 29 0.001340 0.004031 0.009676 30 -0.003060 -0.015903 -0.022006 31 -0.003647 -0.010029 -0.009658 32 0.002307 -0.009622 0.004786 33 -0.002485 0.008978 -0.006802 34 -0.000227 0.011266 -0.004266 35 -0.001166 0.006672 0.017386 36 0.012465 0.021487 0.001734 37 0.005682 0.022459 -0.015273 38 0.002636 -0.009289 0.004599 39 0.026327 0.001309 -0.011006 40 0.004765 -0.003396 -0.005572 41 -0.014526 0.007693 0.009847 42 -0.003658 -0.008446 0.002597 43 0.001258 -0.025543 0.013980 44 -0.010011 -0.016574 0.011805 45 0.000645 -0.004938 0.001597 46 -0.010149 -0.009652 0.046660 47 -0.000619 -0.002931 -0.000509 48 0.003256 -0.031435 0.027137 49 0.007684 0.051688 -0.890417 50 -0.002734 -0.057970 0.345070 51 -0.061115 0.296876 0.561886 52 -0.031927 -0.121368 0.514369 53 0.025462 0.290265 0.572171 54 0.033997 -0.120519 0.518955 55 0.080461 0.347392 0.903297 56 -0.067408 -0.171891 0.458105 57 -0.085282 0.344283 0.887287 58 0.065829 -0.190232 0.385561 59 0.006555 0.258125 0.527454 60 -0.003539 -0.322220 1.030828 61 -0.000768 0.053119 0.053537 62 -0.010566 0.047148 -0.078105 63 -0.039390 -0.017547 0.143497 64 -0.010789 0.008238 -0.305551 65 0.049410 -0.016907 0.157582 66 0.031089 0.011953 -0.301251 67 -0.000640 -0.379031 -0.243851 68 -0.002460 0.375803 -0.048808 69 0.125952 -0.386210 -0.398531 70 0.082146 0.378167 -0.150947 71 -0.131644 -0.363307 -0.390837 72 -0.076977 0.379161 -0.154039 73 -0.000215 0.013630 -0.055479 74 -0.000554 -0.015884 0.199391 75 0.013774 0.020091 -0.071426 76 0.015167 0.003446 0.142336 77 -0.008808 0.018820 -0.078446 78 -0.009099 0.000987 0.135113 79 -0.001232 0.089987 0.100161 80 0.000809 -0.087738 0.034926 81 -0.002970 0.093670 0.109784 82 -0.016990 -0.083502 0.050487 83 0.004142 0.092376 0.119023 84 0.017649 -0.085214 0.057438 85 0.008060 -0.038505 0.095333 86 0.019270 0.114205 -0.005566 87 -0.002953 -0.031047 0.109915 88 -0.003248 0.109536 0.009393 89 -0.007235 -0.040807 0.099592 90 -0.018990 0.113468 0.000426 91 0.008237 -0.052105 -0.173709 92 0.005437 0.021168 -0.100503 93 0.001568 -0.066710 -0.193691 94 0.001057 0.015783 -0.114848 95 -0.010557 -0.053566 -0.181250 96 -0.007013 0.025271 -0.097975 97 0.000461 0.040731 0.149817 98 0.001022 0.002473 0.186464 99 -0.002478 0.042527 0.153777 100 -0.003664 0.002775 0.193715 101 0.002578 0.041532 0.153997 102 0.004353 0.002176 0.194120 103 0.001940 -0.006688 0.051993 104 0.002075 -0.031201 0.013368 105 0.000930 -0.008278 0.043991 106 0.000803 -0.031235 0.009257 107 -0.002553 -0.007018 0.044903 108 -0.001686 -0.030628 0.012727 109 -0.001524 -0.171232 -0.160207 110 -0.002841 -0.164196 -0.188829 111 0.001297 -0.170240 -0.160305 112 0.002806 -0.163657 -0.188493 113 -0.000844 -0.169232 -0.162621 114 -0.000894 -0.162651 -0.192626 115 0.002098 0.046487 -0.210381 116 0.000167 0.090721 -0.204407 117 -0.002799 0.046214 -0.209411 118 -0.001975 0.088907 -0.205350 119 0.000382 0.044529 -0.209376 120 -0.000064 0.088408 -0.201767 121 0.000369 0.073976 -0.343984 122 0.000639 0.059197 -0.335733 123 -0.000004 0.075592 -0.337934 124 0.000264 0.059705 -0.331943 125 -0.000458 0.073415 -0.351914 126 -0.000674 0.057868 -0.347068 127 0.000002 -0.028947 -0.205981 128 0.000195 -0.031446 -0.207593 129 0.000032 -0.029537 -0.210885 130 -0.000039 -0.031836 -0.209786 131 -0.000018 -0.027823 -0.197682 132 -0.000224 -0.029830 -0.195988 133 0.022030 -0.011714 0.014674 134 0.046344 -0.037372 0.003555 ---------------------------------------- Tot -0.049204 0.323781 0.030645 ---------------------------------------- Max 1.030828 Res 0.157213 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.058607 constrained Stress-tensor-Voigt (kbar): -20.33 -17.11 -7.96 0.03 -0.30 0.12 (Free)E + p*V (eV/cell) -118041.5562 Target enthalpy (eV/cell) -118091.6227 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 0.476 0.034 0.178 0.265 0.109 0.121 0.069 0.170 0.159 0.125 0.106 0.135 0.149 134 2.094 0.475 0.034 0.177 0.265 0.109 0.121 0.069 0.170 0.159 0.125 0.106 0.136 0.149 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.762 1.786 -0.010 1.715 1.843 1.681 -0.088 -0.103 -0.088 0.004 0.004 0.003 0.006 0.009 2 6.796 1.841 -0.030 1.683 1.905 1.671 -0.086 -0.145 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.786 1.844 -0.030 1.598 1.918 1.721 -0.061 -0.143 -0.089 0.006 0.006 0.003 0.005 0.007 4 6.760 1.804 -0.020 1.755 1.771 1.698 -0.100 -0.090 -0.084 0.008 0.006 0.004 0.003 0.005 5 6.787 1.846 -0.031 1.600 1.912 1.724 -0.061 -0.142 -0.089 0.006 0.006 0.003 0.006 0.007 6 6.759 1.804 -0.019 1.755 1.770 1.697 -0.100 -0.090 -0.083 0.008 0.006 0.004 0.003 0.005 7 6.780 1.896 -0.057 1.731 1.765 1.731 -0.106 -0.108 -0.107 0.007 0.007 0.006 0.006 0.009 8 6.794 1.865 -0.039 1.680 1.884 1.678 -0.090 -0.143 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.761 1.786 -0.010 1.715 1.842 1.681 -0.088 -0.103 -0.088 0.004 0.004 0.003 0.006 0.009 10 6.797 1.841 -0.030 1.683 1.906 1.670 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.795 1.843 -0.031 1.636 1.930 1.699 -0.072 -0.149 -0.088 0.005 0.006 0.003 0.006 0.007 12 6.803 1.771 -0.008 1.756 1.796 1.712 -0.094 -0.077 -0.076 0.007 0.006 0.004 0.003 0.004 25 6.796 1.885 -0.054 1.728 1.778 1.737 -0.107 -0.111 -0.096 0.009 0.006 0.008 0.006 0.006 26 6.809 1.859 -0.043 1.721 1.772 1.772 -0.092 -0.109 -0.105 0.006 0.008 0.005 0.008 0.007 27 6.800 1.886 -0.055 1.728 1.778 1.741 -0.107 -0.111 -0.096 0.009 0.007 0.008 0.007 0.006 28 6.809 1.859 -0.043 1.721 1.772 1.772 -0.092 -0.109 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.816 1.858 -0.042 1.761 1.770 1.743 -0.104 -0.109 -0.094 0.007 0.008 0.006 0.008 0.006 30 6.804 1.856 -0.040 1.721 1.777 1.762 -0.093 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.797 1.861 -0.041 1.731 1.776 1.736 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.765 1.826 -0.027 1.784 1.704 1.743 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 33 6.798 1.861 -0.041 1.731 1.779 1.735 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 34 6.764 1.826 -0.027 1.783 1.703 1.743 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.783 1.863 -0.040 1.722 1.766 1.731 -0.093 -0.108 -0.091 0.006 0.007 0.006 0.007 0.006 36 6.817 1.888 -0.060 1.792 1.791 1.713 -0.123 -0.112 -0.108 0.007 0.007 0.008 0.006 0.009 49 6.846 1.859 -0.049 1.785 1.750 1.785 -0.111 -0.098 -0.112 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.764 1.760 1.765 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.822 1.855 -0.043 1.772 1.742 1.774 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 53 6.822 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 55 6.804 1.856 -0.040 1.745 1.756 1.761 -0.099 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.829 1.857 -0.044 1.780 1.746 1.772 -0.108 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.855 -0.040 1.744 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.829 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.812 1.856 -0.042 1.775 1.735 1.762 -0.105 -0.103 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 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 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.215 0.443 0.226 1.973 1.980 1.970 1.991 1.962 0.011 0.006 0.005 0.002 0.008 0.238 0.202 0.199 14 11.179 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.206 0.235 0.250 15 11.215 0.444 0.225 1.973 1.980 1.970 1.992 1.961 0.011 0.006 0.005 0.002 0.008 0.239 0.202 0.198 16 11.178 0.338 0.245 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.205 0.235 0.250 17 11.155 0.346 0.235 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.226 0.209 18 11.162 0.326 0.258 1.963 1.982 1.972 1.977 1.970 0.008 0.003 0.008 0.007 0.008 0.197 0.232 0.249 19 11.186 0.359 0.223 1.974 1.982 1.974 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.235 0.230 0.228 20 11.132 0.027 0.447 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.254 0.242 0.247 21 11.185 0.362 0.222 1.973 1.982 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.229 0.228 22 11.132 0.024 0.449 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.243 0.247 23 11.177 0.368 0.217 1.973 1.981 1.973 1.983 1.971 0.007 0.005 0.007 0.004 0.008 0.229 0.225 0.225 24 11.125 0.436 0.196 1.979 1.987 1.977 1.977 1.973 0.009 0.003 0.002 0.006 0.010 0.206 0.140 0.225 37 11.212 0.285 0.305 1.982 1.979 1.968 1.976 1.973 0.002 0.003 0.005 0.006 0.005 0.230 0.248 0.244 38 11.200 0.380 0.214 1.977 1.978 1.976 1.980 1.976 0.005 0.005 0.007 0.004 0.005 0.237 0.227 0.228 39 11.200 0.359 0.237 1.975 1.978 1.973 1.977 1.979 0.004 0.006 0.007 0.006 0.005 0.220 0.229 0.244 40 11.204 0.391 0.208 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 41 11.199 0.362 0.234 1.975 1.978 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.228 0.244 42 11.204 0.392 0.207 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 43 11.225 0.405 0.209 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.216 0.229 0.249 44 11.196 0.357 0.241 1.979 1.976 1.972 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.239 0.234 0.212 45 11.200 0.390 0.208 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.201 0.400 0.212 1.980 1.977 1.970 1.975 1.974 0.006 0.007 0.010 0.008 0.006 0.238 0.224 0.215 47 11.223 0.406 0.209 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.215 0.228 0.249 48 11.196 0.356 0.242 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.234 0.213 61 11.179 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.231 0.232 62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.230 63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.231 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.231 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.235 0.233 0.224 70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.372 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 45. Mean atomic displacement = 0.0031 * Maximum dynamic memory allocated = 497 MB siesta: ============================== Begin CG move = 118 ============================== outcoor: Atomic coordinates (fractional): 0.49221411 0.44083103 0.37547620 2 1 O 0.48630581 0.91705692 0.37793204 2 2 O 0.98482460 0.15772769 0.38185029 2 3 O 0.99531303 0.65382727 0.37536024 2 4 O 0.65467849 0.15862382 0.38267942 2 5 O 0.64017085 0.65375667 0.37523276 2 6 O 0.81767798 0.43603317 0.37844972 2 7 O 0.81777839 0.89940509 0.38171845 2 8 O 0.14313841 0.44068614 0.37568553 2 9 O 0.14961598 0.91714122 0.37797763 2 10 O 0.32082148 0.18242887 0.37844695 2 11 O 0.31761564 0.66194469 0.37735305 2 12 O 0.64100781 0.32002915 0.37841534 3 13 Zn 0.65037191 0.83848367 0.36673243 3 14 Zn 0.99404481 0.31989639 0.37837440 3 15 Zn 0.98539186 0.83878718 0.36683258 3 16 Zn 0.31750282 0.34440591 0.36714223 3 17 Zn 0.31796324 0.84685002 0.36749890 3 18 Zn 0.48272154 0.08716662 0.36964976 3 19 Zn 0.68116851 0.50319176 0.34693713 3 20 Zn 0.15999994 0.08709955 0.36968445 3 21 Zn -0.04638691 0.50371012 0.34704993 3 22 Zn 0.81859864 0.06988799 0.37195818 3 23 Zn 0.81762111 0.60817017 0.39113118 3 24 Zn 0.64691839 0.34712913 0.32566710 2 25 O 0.65391782 0.83820112 0.32339292 2 26 O 0.98536749 0.34673933 0.32598114 2 27 O 0.98141177 0.83835704 0.32347247 2 28 O 0.31532980 0.34040124 0.32383541 2 29 O 0.31771785 0.83282586 0.32352964 2 30 O 0.48441000 0.09020320 0.32393338 2 31 O 0.48809219 0.58985024 0.32786320 2 32 O 0.15180772 0.08994785 0.32392985 2 33 O 0.14664141 0.58972021 0.32793366 2 34 O 0.81743718 0.09369742 0.32532366 2 35 O 0.81750217 0.57608256 0.31933122 2 36 O 0.81692676 0.39183266 0.30586293 3 37 Zn 0.81769211 0.92995073 0.30961749 3 38 Zn 0.15351453 0.41990902 0.30895814 3 39 Zn 0.15154744 0.92261279 0.31067465 3 40 Zn 0.47591277 0.42015047 0.30901524 3 41 Zn 0.48388868 0.92259053 0.31070754 3 42 Zn 0.65019021 0.17050069 0.31063770 3 43 Zn 0.65101835 0.68135162 0.30719542 3 44 Zn 0.31783904 0.17060547 0.30943765 3 45 Zn 0.31769182 0.67211528 0.30882180 3 46 Zn 0.98542471 0.17029008 0.31100608 3 47 Zn 0.98434591 0.68147567 0.30728804 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 0.16334371 0.59442291 0.36786113 1 133 Al 0.47229166 0.59455333 0.36775653 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: 119 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.2417 D Electric field for dipole correction = -0.000000 0.000000 0.001725 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.6232 -118091.6201 -118091.6201 0.0154 -4.0698 Dipole moment in unit cell = 0.0000 -0.0000 -6.0765 D Electric field for dipole correction = -0.000000 0.000000 0.001680 Ry/Bohr/e siesta: 2 -118091.6255 -118091.6239 -118091.6239 0.0033 -4.0734 Dipole moment in unit cell = 0.0000 -0.0000 -6.1529 D Electric field for dipole correction = -0.000000 0.000000 0.001701 Ry/Bohr/e siesta: 3 -118091.6239 -118091.6225 -118091.6225 0.0068 -4.0715 Dipole moment in unit cell = 0.0000 -0.0000 -6.2085 D Electric field for dipole correction = -0.000000 0.000000 0.001716 Ry/Bohr/e siesta: 4 -118091.6232 -118091.6227 -118091.6227 0.0018 -4.0651 Dipole moment in unit cell = 0.0000 -0.0000 -6.2057 D Electric field for dipole correction = -0.000000 0.000000 0.001715 Ry/Bohr/e siesta: 5 -118091.6232 -118091.6228 -118091.6228 0.0017 -4.0653 Dipole moment in unit cell = 0.0000 -0.0000 -6.1917 D Electric field for dipole correction = -0.000000 0.000000 0.001711 Ry/Bohr/e siesta: 6 -118091.6234 -118091.6232 -118091.6232 0.0003 -4.0695 Dipole moment in unit cell = 0.0000 -0.0000 -6.1964 D Electric field for dipole correction = -0.000000 0.000000 0.001713 Ry/Bohr/e siesta: E_KS(eV) = -118091.6232 siesta: Atomic forces (eV/Ang): 1 -0.004887 -0.027551 0.017704 2 0.025735 0.010985 -0.002396 3 -0.008860 -0.030254 0.046693 4 -0.005503 -0.013952 0.013954 5 0.005205 -0.033415 -0.013067 6 0.018628 -0.011457 0.016349 7 -0.005923 0.007266 -0.028866 8 -0.019084 -0.003826 -0.020573 9 0.028392 0.005570 -0.005182 10 0.017898 0.004450 -0.006058 11 -0.004457 -0.006176 -0.016116 12 0.072273 -0.000574 -0.012021 13 -0.004588 0.066868 -0.006413 14 0.009081 0.025698 -0.009460 15 0.010247 0.005656 0.012353 16 -0.008342 -0.003614 -0.001060 17 0.009842 0.003452 0.018135 18 -0.037409 -0.008294 -0.017368 19 -0.017730 0.000420 0.011058 20 0.046718 0.013863 0.005099 21 0.009635 0.003797 0.014503 22 -0.017743 0.008494 0.002576 23 0.000433 -0.009639 0.013388 24 0.005148 -0.001966 0.005123 25 -0.005090 -0.015793 0.013896 26 0.009001 -0.005270 -0.017710 27 0.009678 -0.029881 0.007528 28 -0.001352 -0.001031 -0.022274 29 0.002593 0.004196 0.010174 30 -0.001448 -0.007697 -0.005687 31 -0.011614 -0.010360 -0.011614 32 -0.000034 0.003693 0.010911 33 0.007989 -0.003403 -0.002543 34 0.009885 0.009567 -0.002470 35 -0.003162 -0.005750 0.003776 36 0.004250 0.012511 -0.010149 37 0.017939 0.028860 0.004075 38 0.005935 0.008693 0.010711 39 -0.010508 0.012676 -0.001803 40 -0.007717 -0.012755 -0.000610 41 -0.018160 0.001933 -0.001945 42 -0.008545 0.010994 -0.003992 43 0.007536 0.019362 0.009389 44 -0.004438 -0.024232 0.015181 45 0.001815 0.000394 0.004540 46 -0.021013 -0.003923 0.007497 47 -0.003523 0.012687 -0.005307 48 -0.001482 -0.011874 0.026921 49 0.008487 0.053722 -0.899371 50 -0.002108 -0.054630 0.345512 51 -0.061200 0.293381 0.561056 52 -0.032321 -0.117543 0.507259 53 0.025633 0.288832 0.573113 54 0.034636 -0.119389 0.512899 55 0.081767 0.346079 0.909261 56 -0.066708 -0.172727 0.456621 57 -0.086661 0.345305 0.889591 58 0.064765 -0.191625 0.384016 59 0.006129 0.257964 0.528131 60 -0.002359 -0.323871 1.038188 61 -0.002549 0.052481 0.052113 62 -0.009532 0.049989 -0.078998 63 -0.038378 -0.018134 0.143163 64 -0.014361 0.010115 -0.304379 65 0.050082 -0.017885 0.156219 66 0.033508 0.015749 -0.299205 67 0.000919 -0.378310 -0.245664 68 -0.002107 0.370974 -0.046802 69 0.126828 -0.385296 -0.399682 70 0.082278 0.375570 -0.149450 71 -0.133816 -0.364284 -0.390194 72 -0.077444 0.378728 -0.154026 73 0.000089 0.013895 -0.055146 74 -0.000674 -0.016451 0.199218 75 0.013770 0.020424 -0.071383 76 0.015725 0.003008 0.141053 77 -0.009135 0.019360 -0.077815 78 -0.009591 0.000168 0.134079 79 -0.001412 0.089502 0.100206 80 0.000695 -0.087026 0.034062 81 -0.003065 0.093336 0.110828 82 -0.017105 -0.083045 0.050402 83 0.004557 0.092080 0.119370 84 0.017904 -0.084927 0.057432 85 0.008005 -0.038672 0.094689 86 0.019605 0.114058 -0.005231 87 -0.002771 -0.030935 0.109592 88 -0.003196 0.109411 0.010311 89 -0.007363 -0.040852 0.099411 90 -0.019383 0.113233 0.000536 91 0.008543 -0.051407 -0.173795 92 0.005690 0.020659 -0.100448 93 0.001373 -0.066296 -0.193972 94 0.001072 0.015502 -0.114912 95 -0.010675 -0.052930 -0.181089 96 -0.007285 0.024960 -0.097791 97 0.000408 0.040695 0.149924 98 0.000997 0.002439 0.186213 99 -0.002470 0.042553 0.154012 100 -0.003732 0.002765 0.193621 101 0.002629 0.041527 0.154145 102 0.004433 0.002172 0.193994 103 0.001970 -0.006762 0.052110 104 0.002075 -0.031034 0.013437 105 0.000971 -0.008370 0.043947 106 0.000843 -0.031087 0.009253 107 -0.002606 -0.007128 0.044910 108 -0.001745 -0.030438 0.012767 109 -0.001542 -0.171364 -0.160184 110 -0.002890 -0.164190 -0.188625 111 0.001342 -0.170369 -0.160322 112 0.002868 -0.163640 -0.188298 113 -0.000878 -0.169355 -0.162625 114 -0.000909 -0.162603 -0.192505 115 0.002135 0.046602 -0.210402 116 0.000190 0.090682 -0.204344 117 -0.002857 0.046316 -0.209385 118 -0.002009 0.088863 -0.205286 119 0.000400 0.044647 -0.209328 120 -0.000047 0.088337 -0.201640 121 0.000370 0.073805 -0.344772 122 0.000645 0.059091 -0.336566 123 0.000002 0.075429 -0.338700 124 0.000274 0.059585 -0.332770 125 -0.000476 0.073245 -0.352696 126 -0.000701 0.057745 -0.347906 127 0.000001 -0.028818 -0.204984 128 0.000197 -0.031305 -0.206603 129 0.000033 -0.029405 -0.209887 130 -0.000038 -0.031694 -0.208795 131 -0.000018 -0.027694 -0.196685 132 -0.000226 -0.029688 -0.194995 133 -0.074301 -0.029038 0.003099 134 -0.045110 0.030387 0.025592 ---------------------------------------- Tot -0.025669 0.514550 0.024549 ---------------------------------------- Max 1.038188 Res 0.157437 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.074301 constrained Stress-tensor-Voigt (kbar): -20.34 -17.16 -7.96 -0.01 -0.31 0.07 (Free)E + p*V (eV/cell) -118041.4822 Target enthalpy (eV/cell) -118091.6232 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 0.475 0.034 0.177 0.265 0.109 0.121 0.069 0.169 0.159 0.125 0.106 0.135 0.149 134 2.095 0.475 0.034 0.178 0.265 0.109 0.121 0.069 0.170 0.159 0.125 0.106 0.135 0.149 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.762 1.786 -0.010 1.716 1.842 1.681 -0.088 -0.103 -0.088 0.004 0.004 0.003 0.006 0.009 2 6.797 1.841 -0.030 1.683 1.905 1.671 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.785 1.844 -0.030 1.599 1.917 1.721 -0.061 -0.142 -0.089 0.006 0.006 0.003 0.005 0.007 4 6.759 1.804 -0.019 1.754 1.770 1.697 -0.099 -0.090 -0.083 0.008 0.006 0.004 0.003 0.005 5 6.787 1.846 -0.031 1.601 1.912 1.724 -0.061 -0.142 -0.090 0.006 0.006 0.004 0.006 0.007 6 6.760 1.804 -0.019 1.755 1.770 1.698 -0.099 -0.090 -0.084 0.008 0.006 0.004 0.003 0.005 7 6.779 1.896 -0.057 1.730 1.765 1.731 -0.106 -0.108 -0.107 0.007 0.007 0.006 0.006 0.009 8 6.793 1.866 -0.039 1.680 1.883 1.678 -0.090 -0.143 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.761 1.786 -0.010 1.715 1.842 1.681 -0.088 -0.103 -0.088 0.004 0.004 0.003 0.006 0.009 10 6.796 1.841 -0.030 1.683 1.906 1.670 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.795 1.843 -0.031 1.636 1.930 1.699 -0.072 -0.149 -0.088 0.005 0.006 0.003 0.006 0.007 12 6.804 1.771 -0.008 1.755 1.796 1.712 -0.094 -0.077 -0.076 0.007 0.006 0.004 0.003 0.004 25 6.796 1.885 -0.054 1.728 1.778 1.737 -0.107 -0.111 -0.096 0.009 0.006 0.008 0.006 0.006 26 6.809 1.859 -0.043 1.721 1.773 1.772 -0.092 -0.110 -0.105 0.006 0.008 0.006 0.008 0.007 27 6.800 1.886 -0.055 1.729 1.778 1.741 -0.108 -0.111 -0.096 0.009 0.007 0.008 0.007 0.006 28 6.809 1.859 -0.043 1.721 1.772 1.771 -0.092 -0.109 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.816 1.858 -0.042 1.761 1.770 1.743 -0.104 -0.109 -0.094 0.007 0.008 0.006 0.008 0.006 30 6.804 1.855 -0.040 1.721 1.778 1.762 -0.093 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.797 1.861 -0.041 1.731 1.777 1.736 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.765 1.826 -0.027 1.784 1.704 1.743 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 33 6.798 1.861 -0.041 1.731 1.779 1.735 -0.095 -0.110 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.764 1.826 -0.027 1.783 1.703 1.743 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.783 1.863 -0.040 1.723 1.765 1.731 -0.093 -0.107 -0.091 0.006 0.007 0.006 0.007 0.006 36 6.817 1.887 -0.060 1.792 1.791 1.713 -0.123 -0.112 -0.108 0.007 0.007 0.008 0.006 0.009 49 6.846 1.859 -0.049 1.785 1.750 1.785 -0.111 -0.098 -0.112 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.764 1.759 1.765 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.822 1.855 -0.043 1.772 1.741 1.774 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 53 6.822 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 55 6.803 1.856 -0.040 1.745 1.755 1.760 -0.098 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.829 1.857 -0.044 1.780 1.746 1.772 -0.108 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.855 -0.040 1.744 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.829 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.811 1.856 -0.042 1.775 1.735 1.762 -0.105 -0.103 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 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 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.215 0.442 0.226 1.973 1.980 1.970 1.991 1.962 0.011 0.006 0.005 0.002 0.008 0.238 0.202 0.199 14 11.179 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.206 0.235 0.250 15 11.215 0.443 0.225 1.973 1.980 1.970 1.992 1.961 0.011 0.006 0.005 0.002 0.007 0.239 0.202 0.199 16 11.178 0.339 0.245 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.205 0.235 0.250 17 11.155 0.346 0.234 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.226 0.209 18 11.162 0.326 0.259 1.963 1.982 1.972 1.977 1.970 0.008 0.003 0.008 0.007 0.008 0.197 0.232 0.249 19 11.185 0.359 0.223 1.974 1.982 1.974 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.230 0.228 20 11.132 0.026 0.447 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.242 0.247 21 11.185 0.363 0.222 1.973 1.982 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.229 0.228 22 11.131 0.025 0.448 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.243 0.247 23 11.177 0.368 0.217 1.973 1.981 1.973 1.983 1.971 0.007 0.005 0.007 0.004 0.008 0.229 0.225 0.225 24 11.126 0.437 0.195 1.979 1.987 1.977 1.978 1.973 0.009 0.003 0.002 0.006 0.010 0.206 0.140 0.225 37 11.212 0.286 0.305 1.982 1.979 1.968 1.976 1.973 0.002 0.003 0.005 0.006 0.005 0.230 0.248 0.243 38 11.200 0.381 0.214 1.977 1.978 1.976 1.980 1.977 0.005 0.005 0.007 0.004 0.005 0.236 0.227 0.228 39 11.200 0.359 0.236 1.975 1.978 1.973 1.977 1.979 0.004 0.006 0.007 0.006 0.005 0.220 0.229 0.244 40 11.203 0.391 0.208 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 41 11.199 0.362 0.235 1.975 1.978 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.228 0.244 42 11.203 0.391 0.207 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 43 11.226 0.406 0.209 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.216 0.229 0.249 44 11.196 0.357 0.241 1.979 1.976 1.972 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.239 0.234 0.212 45 11.200 0.389 0.208 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.201 0.400 0.212 1.980 1.977 1.970 1.975 1.974 0.006 0.007 0.010 0.008 0.006 0.238 0.224 0.215 47 11.223 0.406 0.209 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.215 0.228 0.249 48 11.196 0.356 0.242 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.234 0.213 61 11.179 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.231 0.232 62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.230 63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.174 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 70 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.372 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 498 MB siesta: ============================== Begin CG move = 119 ============================== outcoor: Atomic coordinates (fractional): 0.49220690 0.44083064 0.37546361 2 1 O 0.48632128 0.91709724 0.37794072 2 2 O 0.98480788 0.15774141 0.38182035 2 3 O 0.99531447 0.65383270 0.37535325 2 4 O 0.65470625 0.15864482 0.38268367 2 5 O 0.64019270 0.65376037 0.37522824 2 6 O 0.81769814 0.43609218 0.37844521 2 7 O 0.81778612 0.89940636 0.38172223 2 8 O 0.14318670 0.44069734 0.37567540 2 9 O 0.14962689 0.91715155 0.37798173 2 10 O 0.32082238 0.18243219 0.37845134 2 11 O 0.31766557 0.66194125 0.37736354 2 12 O 0.64099653 0.32009339 0.37841979 3 13 Zn 0.65038182 0.83852861 0.36674274 3 14 Zn 0.99409196 0.31994393 0.37838885 3 15 Zn 0.98537889 0.83878062 0.36683830 3 16 Zn 0.31752038 0.34438701 0.36713642 3 17 Zn 0.31793849 0.84686082 0.36750340 3 18 Zn 0.48272702 0.08717468 0.36965396 3 19 Zn 0.68121004 0.50321685 0.34693518 3 20 Zn 0.16001776 0.08709626 0.36968539 3 21 Zn -0.04639897 0.50371079 0.34704570 3 22 Zn 0.81858741 0.06988335 0.37195640 3 23 Zn 0.81763787 0.60819882 0.39112660 3 24 Zn 0.64691897 0.34709767 0.32566918 2 25 O 0.65391257 0.83819102 0.32340023 2 26 O 0.98537165 0.34669437 0.32597561 2 27 O 0.98139771 0.83836609 0.32347619 2 28 O 0.31530961 0.34041994 0.32383162 2 29 O 0.31772224 0.83283009 0.32354002 2 30 O 0.48440950 0.09022342 0.32393334 2 31 O 0.48807428 0.58988035 0.32786243 2 32 O 0.15182772 0.08992854 0.32393262 2 33 O 0.14665294 0.58973672 0.32793364 2 34 O 0.81742545 0.09368715 0.32530949 2 35 O 0.81750490 0.57606304 0.31932050 2 36 O 0.81693136 0.39182741 0.30586604 3 37 Zn 0.81768007 0.92996031 0.30961751 3 38 Zn 0.15346204 0.41992812 0.30895981 3 39 Zn 0.15154051 0.92260409 0.31068029 3 40 Zn 0.47591339 0.42014900 0.30901460 3 41 Zn 0.48388960 0.92261083 0.31071123 3 42 Zn 0.65019080 0.17053935 0.31063147 3 43 Zn 0.65101776 0.68135256 0.30719603 3 44 Zn 0.31783698 0.17061716 0.30943810 3 45 Zn 0.31768515 0.67213028 0.30881199 3 46 Zn 0.98543260 0.17028938 0.31100686 3 47 Zn 0.98434182 0.68150316 0.30728693 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 0.16331791 0.59444530 0.36785685 1 133 Al 0.47226068 0.59459454 0.36775404 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: 120 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.1830 D Electric field for dipole correction = -0.000000 0.000000 0.001709 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.6235 -118091.6239 -118091.6239 0.0007 -4.0688 Dipole moment in unit cell = 0.0000 -0.0000 -6.2295 D Electric field for dipole correction = -0.000000 0.000000 0.001722 Ry/Bohr/e siesta: 2 -118091.6231 -118091.6230 -118091.6230 0.0007 -4.0655 Dipole moment in unit cell = 0.0000 -0.0000 -6.2034 D Electric field for dipole correction = -0.000000 0.000000 0.001715 Ry/Bohr/e siesta: 3 -118091.6233 -118091.6234 -118091.6235 0.0003 -4.0674 Dipole moment in unit cell = 0.0000 -0.0000 -6.1942 D Electric field for dipole correction = -0.000000 0.000000 0.001712 Ry/Bohr/e siesta: E_KS(eV) = -118091.6235 siesta: Atomic forces (eV/Ang): 1 -0.005516 -0.019737 0.018304 2 0.019249 0.006562 -0.004415 3 -0.006298 -0.023708 0.048463 4 -0.008009 -0.012225 0.015580 5 0.002375 -0.024885 -0.015434 6 0.014611 -0.010326 0.016132 7 -0.005521 0.004761 -0.027458 8 -0.017741 -0.002246 -0.018807 9 0.024171 0.004223 -0.000819 10 0.011470 0.003433 -0.006538 11 -0.004233 -0.007270 -0.016850 12 0.047058 0.002334 -0.013965 13 -0.001855 0.048764 -0.007875 14 0.008103 0.017015 -0.011892 15 0.005828 -0.008023 0.006699 16 0.000129 -0.001993 -0.001609 17 0.008485 0.004928 0.016206 18 -0.023751 -0.009880 -0.017693 19 -0.015114 0.001394 0.009327 20 0.036220 0.012803 0.007507 21 0.005108 0.006459 0.014683 22 -0.014649 0.006961 0.001355 23 -0.000066 -0.007910 0.013732 24 0.002550 -0.001399 0.007140 25 -0.004869 -0.009923 0.014796 26 0.009176 -0.003571 -0.018129 27 0.008144 -0.025025 0.011403 28 -0.001512 -0.001058 -0.021004 29 0.002418 0.004509 0.010767 30 -0.001650 -0.008419 -0.007771 31 -0.010597 -0.010530 -0.011344 32 -0.000080 0.001842 0.010265 33 0.005831 -0.001357 -0.002211 34 0.007537 0.009587 -0.002743 35 -0.001834 -0.003088 0.006562 36 0.005068 0.014309 -0.007283 37 0.016327 0.027556 0.000450 38 0.005843 0.005533 0.009366 39 -0.004488 0.009077 -0.002725 40 -0.006109 -0.011972 -0.000742 41 -0.017501 0.002661 -0.000719 42 -0.008260 0.008851 -0.002532 43 0.005486 0.012727 0.010613 44 -0.005153 -0.023076 0.013617 45 0.001910 -0.000409 0.003616 46 -0.015693 -0.005627 0.011510 47 -0.002370 0.010281 -0.005470 48 -0.000939 -0.015385 0.026464 49 0.008467 0.053523 -0.897518 50 -0.002243 -0.054746 0.345677 51 -0.061191 0.293929 0.561533 52 -0.032198 -0.117955 0.508326 53 0.025359 0.289112 0.573292 54 0.034485 -0.119405 0.513934 55 0.081653 0.346338 0.908923 56 -0.066766 -0.172658 0.457178 57 -0.086616 0.345159 0.889639 58 0.064732 -0.191417 0.384480 59 0.006261 0.257925 0.528300 60 -0.002404 -0.323803 1.037464 61 -0.002252 0.052576 0.052105 62 -0.009672 0.049607 -0.079020 63 -0.038518 -0.018002 0.143149 64 -0.013758 0.009952 -0.304602 65 0.049943 -0.017724 0.156498 66 0.033059 0.015315 -0.299591 67 0.000630 -0.378467 -0.245449 68 -0.002194 0.371697 -0.047024 69 0.126673 -0.385504 -0.399580 70 0.082231 0.375877 -0.149603 71 -0.133421 -0.364240 -0.390304 72 -0.077327 0.378699 -0.153959 73 0.000025 0.013825 -0.055106 74 -0.000648 -0.016373 0.199357 75 0.013722 0.020335 -0.071225 76 0.015636 0.003076 0.141394 77 -0.009012 0.019228 -0.077762 78 -0.009518 0.000316 0.134346 79 -0.001379 0.089585 0.100372 80 0.000696 -0.087133 0.034431 81 -0.003044 0.093429 0.110817 82 -0.017059 -0.083161 0.050553 83 0.004456 0.092181 0.119448 84 0.017842 -0.085001 0.057591 85 0.008009 -0.038639 0.094861 86 0.019550 0.114025 -0.005243 87 -0.002797 -0.030939 0.109679 88 -0.003202 0.109382 0.010225 89 -0.007341 -0.040842 0.099521 90 -0.019320 0.113228 0.000559 91 0.008505 -0.051476 -0.173857 92 0.005647 0.020737 -0.100569 93 0.001392 -0.066327 -0.193995 94 0.001072 0.015547 -0.114974 95 -0.010653 -0.052993 -0.181192 96 -0.007243 0.025007 -0.097939 97 0.000418 0.040726 0.149939 98 0.001003 0.002504 0.186269 99 -0.002480 0.042577 0.154001 100 -0.003714 0.002815 0.193648 101 0.002623 0.041556 0.154147 102 0.004427 0.002219 0.194029 103 0.001971 -0.006817 0.052103 104 0.002074 -0.031109 0.013440 105 0.000977 -0.008430 0.043978 106 0.000831 -0.031157 0.009263 107 -0.002600 -0.007177 0.044915 108 -0.001728 -0.030521 0.012771 109 -0.001538 -0.171285 -0.160274 110 -0.002878 -0.164122 -0.188744 111 0.001335 -0.170290 -0.160411 112 0.002863 -0.163574 -0.188413 113 -0.000874 -0.169276 -0.162706 114 -0.000910 -0.162541 -0.192606 115 0.002133 0.046549 -0.210457 116 0.000186 0.090642 -0.204436 117 -0.002851 0.046263 -0.209450 118 -0.002005 0.088822 -0.205373 119 0.000397 0.044591 -0.209396 120 -0.000048 0.088299 -0.201740 121 0.000367 0.073980 -0.343782 122 0.000639 0.059253 -0.335576 123 -0.000002 0.075602 -0.337719 124 0.000268 0.059754 -0.331780 125 -0.000473 0.073419 -0.351708 126 -0.000696 0.057912 -0.346911 127 0.000001 -0.028985 -0.206193 128 0.000197 -0.031470 -0.207811 129 0.000033 -0.029571 -0.211096 130 -0.000038 -0.031859 -0.210005 131 -0.000019 -0.027860 -0.197894 132 -0.000226 -0.029853 -0.196206 133 -0.054490 -0.027179 0.005065 134 -0.024665 0.015444 0.021678 ---------------------------------------- Tot -0.019933 0.480185 0.028225 ---------------------------------------- Max 1.037464 Res 0.157311 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.054490 constrained Stress-tensor-Voigt (kbar): -20.34 -17.15 -7.96 -0.00 -0.31 0.08 (Free)E + p*V (eV/cell) -118041.4937 Target enthalpy (eV/cell) -118091.6235 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 0.476 0.034 0.177 0.265 0.109 0.121 0.069 0.170 0.159 0.125 0.106 0.135 0.149 134 2.095 0.475 0.034 0.178 0.265 0.109 0.121 0.069 0.170 0.159 0.125 0.106 0.135 0.149 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.762 1.786 -0.010 1.716 1.842 1.681 -0.088 -0.103 -0.088 0.004 0.004 0.003 0.006 0.009 2 6.797 1.841 -0.030 1.683 1.905 1.671 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.786 1.844 -0.030 1.599 1.917 1.721 -0.061 -0.142 -0.089 0.006 0.006 0.003 0.005 0.007 4 6.759 1.804 -0.019 1.754 1.770 1.697 -0.099 -0.090 -0.083 0.008 0.006 0.004 0.003 0.005 5 6.787 1.846 -0.031 1.601 1.912 1.724 -0.061 -0.142 -0.090 0.006 0.006 0.004 0.006 0.007 6 6.760 1.804 -0.019 1.755 1.770 1.698 -0.099 -0.090 -0.084 0.008 0.006 0.004 0.003 0.005 7 6.779 1.896 -0.057 1.730 1.765 1.731 -0.106 -0.108 -0.107 0.007 0.007 0.006 0.006 0.009 8 6.793 1.866 -0.039 1.680 1.883 1.678 -0.090 -0.143 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.761 1.786 -0.010 1.715 1.842 1.681 -0.088 -0.103 -0.088 0.004 0.004 0.003 0.006 0.009 10 6.796 1.841 -0.030 1.683 1.906 1.670 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.795 1.843 -0.031 1.636 1.930 1.699 -0.072 -0.149 -0.088 0.005 0.006 0.003 0.006 0.007 12 6.804 1.771 -0.008 1.755 1.796 1.712 -0.094 -0.077 -0.076 0.007 0.006 0.004 0.003 0.004 25 6.796 1.885 -0.054 1.728 1.778 1.737 -0.107 -0.111 -0.096 0.009 0.006 0.008 0.006 0.006 26 6.809 1.859 -0.043 1.721 1.773 1.772 -0.092 -0.110 -0.105 0.006 0.008 0.006 0.008 0.007 27 6.800 1.886 -0.055 1.729 1.778 1.741 -0.108 -0.111 -0.096 0.009 0.007 0.008 0.007 0.006 28 6.809 1.859 -0.043 1.721 1.772 1.771 -0.092 -0.109 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.816 1.858 -0.042 1.761 1.770 1.743 -0.104 -0.109 -0.094 0.007 0.008 0.006 0.008 0.006 30 6.804 1.856 -0.040 1.721 1.778 1.762 -0.093 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.797 1.861 -0.041 1.731 1.777 1.736 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.765 1.826 -0.027 1.784 1.704 1.743 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 33 6.798 1.861 -0.041 1.731 1.779 1.735 -0.095 -0.110 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.764 1.826 -0.027 1.783 1.703 1.743 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.783 1.863 -0.040 1.723 1.765 1.731 -0.093 -0.107 -0.091 0.006 0.007 0.006 0.007 0.006 36 6.817 1.887 -0.060 1.792 1.791 1.713 -0.123 -0.112 -0.108 0.007 0.007 0.008 0.006 0.009 49 6.846 1.859 -0.049 1.785 1.750 1.785 -0.111 -0.098 -0.112 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.764 1.759 1.765 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.822 1.855 -0.043 1.772 1.741 1.774 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 53 6.822 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 55 6.803 1.856 -0.040 1.745 1.755 1.761 -0.098 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.829 1.857 -0.044 1.780 1.746 1.772 -0.108 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.855 -0.040 1.744 1.755 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.829 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.811 1.856 -0.042 1.775 1.735 1.762 -0.105 -0.103 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 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 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.215 0.443 0.226 1.973 1.980 1.970 1.991 1.962 0.011 0.006 0.005 0.002 0.008 0.238 0.202 0.199 14 11.179 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.206 0.235 0.250 15 11.215 0.443 0.225 1.973 1.980 1.970 1.992 1.961 0.011 0.006 0.005 0.002 0.007 0.239 0.202 0.199 16 11.178 0.338 0.245 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.205 0.235 0.250 17 11.155 0.346 0.234 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.226 0.209 18 11.162 0.326 0.258 1.963 1.982 1.972 1.977 1.970 0.008 0.003 0.008 0.007 0.008 0.197 0.232 0.249 19 11.186 0.359 0.223 1.974 1.982 1.974 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.230 0.228 20 11.132 0.027 0.447 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.242 0.247 21 11.185 0.362 0.222 1.973 1.982 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.229 0.228 22 11.132 0.025 0.448 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.243 0.247 23 11.177 0.368 0.217 1.973 1.981 1.973 1.983 1.971 0.007 0.005 0.007 0.004 0.008 0.229 0.225 0.225 24 11.126 0.437 0.195 1.979 1.987 1.977 1.978 1.973 0.009 0.003 0.002 0.006 0.010 0.206 0.140 0.225 37 11.212 0.285 0.305 1.982 1.979 1.968 1.976 1.973 0.002 0.003 0.005 0.006 0.005 0.230 0.248 0.244 38 11.200 0.381 0.214 1.977 1.978 1.976 1.980 1.977 0.005 0.005 0.007 0.004 0.005 0.236 0.227 0.228 39 11.200 0.359 0.236 1.975 1.978 1.973 1.977 1.979 0.004 0.006 0.007 0.006 0.005 0.220 0.229 0.244 40 11.203 0.391 0.208 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 41 11.199 0.362 0.235 1.975 1.978 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.228 0.244 42 11.204 0.391 0.207 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 43 11.226 0.406 0.209 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.216 0.229 0.249 44 11.196 0.357 0.241 1.979 1.976 1.972 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.239 0.234 0.212 45 11.200 0.389 0.208 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.201 0.400 0.212 1.980 1.977 1.970 1.975 1.974 0.006 0.007 0.010 0.008 0.006 0.238 0.224 0.215 47 11.223 0.406 0.209 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.215 0.228 0.249 48 11.196 0.356 0.242 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.234 0.213 61 11.179 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.231 0.232 62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.230 63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.174 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 70 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.372 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 46. Mean atomic displacement = 0.0025 * Maximum dynamic memory allocated = 498 MB siesta: ============================== Begin CG move = 120 ============================== outcoor: Atomic coordinates (fractional): 0.49219803 0.44073045 0.37552724 2 1 O 0.48638434 0.91699746 0.37790668 2 2 O 0.98482585 0.15757406 0.38197758 2 3 O 0.99526216 0.65375184 0.37539507 2 4 O 0.65462842 0.15844734 0.38265109 2 5 O 0.64020709 0.65369503 0.37526256 2 6 O 0.81759861 0.43592124 0.37842722 2 7 O 0.81765517 0.89939061 0.38168715 2 8 O 0.14317028 0.44068199 0.37570796 2 9 O 0.14965887 0.91713500 0.37796031 2 10 O 0.32079427 0.18238381 0.37841661 2 11 O 0.31777962 0.66196466 0.37731204 2 12 O 0.64102288 0.32013142 0.37839564 3 13 Zn 0.65039711 0.83846728 0.36669434 3 14 Zn 0.99397042 0.31974525 0.37834902 3 15 Zn 0.98542260 0.83879211 0.36681742 3 16 Zn 0.31751261 0.34447496 0.36717508 3 17 Zn 0.31787942 0.84677426 0.36746729 3 18 Zn 0.48261912 0.08715517 0.36965124 3 19 Zn 0.68128756 0.50319959 0.34695065 3 20 Zn 0.15998908 0.08714036 0.36969988 3 21 Zn -0.04644602 0.50374434 0.34706134 3 22 Zn 0.81862419 0.06985804 0.37197876 3 23 Zn 0.81759750 0.60809675 0.39115032 3 24 Zn 0.64688814 0.34715083 0.32568003 2 25 O 0.65398443 0.83820610 0.32335427 2 26 O 0.98540624 0.34671457 0.32600757 2 27 O 0.98143531 0.83833067 0.32343869 2 28 O 0.31539083 0.34038120 0.32385710 2 29 O 0.31769791 0.83277278 0.32349636 2 30 O 0.48434824 0.09010232 0.32391988 2 31 O 0.48813311 0.58979010 0.32787728 2 32 O 0.15179611 0.08998550 0.32392079 2 33 O 0.14665952 0.58973135 0.32793042 2 34 O 0.81745342 0.09370528 0.32536427 2 35 O 0.81752596 0.57620126 0.31934728 2 36 O 0.81701306 0.39198651 0.30585628 3 37 Zn 0.81775466 0.92995702 0.30962869 3 38 Zn 0.15360921 0.41991154 0.30895100 3 39 Zn 0.15152717 0.92257135 0.31066071 3 40 Zn 0.47580743 0.42016758 0.30901585 3 41 Zn 0.48383753 0.92258910 0.31069596 3 42 Zn 0.65022143 0.17047677 0.31066480 3 43 Zn 0.65098911 0.68123077 0.30721032 3 44 Zn 0.31785515 0.17057636 0.30944094 3 45 Zn 0.31761404 0.67205165 0.30885827 3 46 Zn 0.98539242 0.17034456 0.31099773 3 47 Zn 0.98434978 0.68133300 0.30732233 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 0.16307982 0.59423140 0.36787709 1 133 Al 0.47221683 0.59453750 0.36778827 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: 121 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.1908 D Electric field for dipole correction = -0.000000 0.000000 0.001711 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.6246 -118091.6220 -118091.6220 0.0034 -4.0699 Dipole moment in unit cell = 0.0000 -0.0000 -6.1974 D Electric field for dipole correction = -0.000000 0.000000 0.001713 Ry/Bohr/e siesta: 2 -118091.6246 -118091.6238 -118091.6238 0.0019 -4.0674 Dipole moment in unit cell = 0.0000 -0.0000 -6.1941 D Electric field for dipole correction = -0.000000 0.000000 0.001712 Ry/Bohr/e siesta: 3 -118091.6242 -118091.6231 -118091.6231 0.0015 -4.0686 Dipole moment in unit cell = 0.0000 -0.0000 -6.1838 D Electric field for dipole correction = -0.000000 0.000000 0.001709 Ry/Bohr/e siesta: 4 -118091.6243 -118091.6240 -118091.6240 0.0006 -4.0688 Dipole moment in unit cell = 0.0000 -0.0000 -6.1841 D Electric field for dipole correction = -0.000000 0.000000 0.001709 Ry/Bohr/e siesta: 5 -118091.6243 -118091.6240 -118091.6240 0.0006 -4.0688 Dipole moment in unit cell = 0.0000 -0.0000 -6.1895 D Electric field for dipole correction = -0.000000 0.000000 0.001711 Ry/Bohr/e siesta: 6 -118091.6243 -118091.6243 -118091.6243 0.0001 -4.0688 Dipole moment in unit cell = 0.0000 -0.0000 -6.1895 D Electric field for dipole correction = -0.000000 0.000000 0.001711 Ry/Bohr/e siesta: E_KS(eV) = -118091.6242 siesta: Atomic forces (eV/Ang): 1 -0.017040 0.002450 0.014670 2 -0.003943 0.005565 -0.003934 3 -0.002456 -0.020064 0.035035 4 -0.009514 -0.003501 0.009066 5 0.001351 0.029212 -0.012396 6 0.008376 -0.011560 0.009824 7 0.008264 0.012853 -0.020660 8 0.015174 -0.014927 -0.019536 9 0.012391 -0.025698 -0.001445 10 0.007330 0.005319 -0.003410 11 -0.005493 0.010028 -0.008041 12 -0.039136 -0.015454 -0.012931 13 -0.000718 -0.015957 0.007775 14 -0.003170 0.020896 -0.031017 15 0.021756 0.032389 0.018317 16 -0.023678 0.004194 -0.000109 17 0.011052 -0.004011 0.006168 18 -0.002710 0.008081 -0.006049 19 -0.002288 -0.011020 0.008135 20 0.019410 0.018658 -0.002606 21 -0.003203 -0.006000 0.007223 22 -0.011938 -0.004380 -0.012003 23 0.001558 0.000629 0.004832 24 0.002407 -0.001894 0.011288 25 0.006987 -0.010163 0.005137 26 0.000784 -0.011955 -0.013104 27 0.007888 -0.019079 0.003764 28 0.000094 -0.004411 -0.006126 29 -0.011258 0.005166 0.009449 30 -0.002305 0.000776 0.005566 31 -0.002989 0.001431 -0.009277 32 0.001048 0.006564 0.013411 33 0.001085 -0.009941 0.000992 34 -0.000081 -0.001901 0.012414 35 0.003774 -0.005291 -0.002797 36 0.005482 0.001033 -0.009776 37 -0.000890 0.008495 0.018931 38 -0.001811 0.014297 0.001605 39 -0.017689 0.004888 0.006797 40 -0.004015 0.000678 -0.004795 41 0.004319 0.002764 -0.005602 42 0.006545 0.001472 -0.002354 43 -0.004282 0.024291 0.003731 44 -0.010797 0.001461 -0.002193 45 -0.000331 0.006817 0.002885 46 -0.004784 -0.003538 -0.005660 47 -0.003344 -0.003830 -0.003450 48 0.004995 0.012389 -0.011203 49 0.009546 0.054827 -0.901440 50 -0.000847 -0.051580 0.347218 51 -0.062208 0.291854 0.563949 52 -0.032386 -0.115660 0.503732 53 0.025060 0.288295 0.574959 54 0.033667 -0.118726 0.508286 55 0.083179 0.347179 0.912970 56 -0.065957 -0.175617 0.460755 57 -0.087321 0.347936 0.891237 58 0.064443 -0.193876 0.395109 59 0.005096 0.259617 0.528428 60 -0.003039 -0.326356 1.044952 61 -0.004845 0.050149 0.051973 62 -0.009015 0.055311 -0.080870 63 -0.037321 -0.018773 0.144193 64 -0.015440 0.012996 -0.303475 65 0.051335 -0.019131 0.156293 66 0.033936 0.020773 -0.299211 67 0.002709 -0.379989 -0.247433 68 -0.001326 0.368953 -0.045164 69 0.127321 -0.386583 -0.402611 70 0.080966 0.373737 -0.146876 71 -0.135897 -0.367173 -0.389563 72 -0.076905 0.378424 -0.150875 73 0.000502 0.014613 -0.055427 74 -0.000643 -0.017488 0.199069 75 0.013600 0.020856 -0.071749 76 0.015844 0.002304 0.140363 77 -0.009365 0.019951 -0.077438 78 -0.009759 -0.000895 0.133650 79 -0.001777 0.089559 0.100944 80 0.000502 -0.086827 0.033436 81 -0.003115 0.093378 0.112589 82 -0.016880 -0.082954 0.049699 83 0.004967 0.092403 0.120292 84 0.017921 -0.084968 0.056771 85 0.007830 -0.039336 0.094313 86 0.019688 0.114347 -0.004756 87 -0.002498 -0.031292 0.109617 88 -0.003069 0.109580 0.010929 89 -0.007465 -0.041352 0.099677 90 -0.019585 0.113473 0.000924 91 0.008859 -0.050736 -0.174286 92 0.005710 0.020174 -0.100320 93 0.001074 -0.065729 -0.194564 94 0.001032 0.015209 -0.114536 95 -0.010696 -0.052303 -0.181245 96 -0.007267 0.024730 -0.097464 97 0.000359 0.040817 0.150034 98 0.000968 0.002372 0.186025 99 -0.002423 0.042724 0.154194 100 -0.003763 0.002647 0.193505 101 0.002655 0.041664 0.154204 102 0.004468 0.002098 0.193837 103 0.002034 -0.006907 0.052296 104 0.002107 -0.030948 0.013318 105 0.000973 -0.008527 0.044031 106 0.000834 -0.031002 0.009120 107 -0.002687 -0.007307 0.045076 108 -0.001765 -0.030317 0.012673 109 -0.001527 -0.171477 -0.160188 110 -0.002894 -0.164027 -0.188553 111 0.001375 -0.170471 -0.160388 112 0.002901 -0.163450 -0.188250 113 -0.000929 -0.169471 -0.162634 114 -0.000934 -0.162400 -0.192471 115 0.002147 0.046566 -0.210515 116 0.000178 0.090671 -0.204309 117 -0.002896 0.046257 -0.209438 118 -0.002024 0.088851 -0.205229 119 0.000432 0.044607 -0.209378 120 -0.000019 0.088308 -0.201589 121 0.000364 0.073872 -0.344399 122 0.000649 0.059134 -0.336242 123 0.000006 0.075511 -0.338315 124 0.000279 0.059622 -0.332437 125 -0.000471 0.073314 -0.352312 126 -0.000705 0.057786 -0.347569 127 0.000000 -0.028884 -0.205413 128 0.000198 -0.031362 -0.207036 129 0.000034 -0.029468 -0.210314 130 -0.000038 -0.031750 -0.209230 131 -0.000019 -0.027758 -0.197113 132 -0.000228 -0.029743 -0.195430 133 0.027728 0.039784 0.015778 134 0.013871 -0.007024 0.009354 ---------------------------------------- Tot -0.006394 0.585818 -0.021739 ---------------------------------------- Max 1.044952 Res 0.157608 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.039784 constrained Stress-tensor-Voigt (kbar): -20.36 -17.16 -7.94 0.01 -0.30 0.08 (Free)E + p*V (eV/cell) -118041.4931 Target enthalpy (eV/cell) -118091.6242 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 2.095 0.476 0.034 0.178 0.265 0.109 0.121 0.069 0.170 0.159 0.125 0.106 0.135 0.149 134 2.095 0.475 0.034 0.178 0.265 0.109 0.121 0.069 0.170 0.159 0.125 0.106 0.135 0.149 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.762 1.786 -0.010 1.716 1.843 1.681 -0.088 -0.103 -0.088 0.004 0.004 0.003 0.006 0.009 2 6.796 1.841 -0.030 1.683 1.905 1.671 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.785 1.845 -0.030 1.598 1.916 1.721 -0.061 -0.142 -0.089 0.006 0.006 0.003 0.005 0.007 4 6.759 1.804 -0.019 1.754 1.770 1.697 -0.099 -0.090 -0.083 0.008 0.006 0.004 0.003 0.005 5 6.787 1.846 -0.031 1.601 1.912 1.724 -0.061 -0.142 -0.089 0.006 0.006 0.004 0.006 0.007 6 6.760 1.804 -0.019 1.755 1.770 1.698 -0.099 -0.090 -0.084 0.008 0.006 0.004 0.003 0.005 7 6.779 1.896 -0.057 1.730 1.765 1.731 -0.106 -0.108 -0.107 0.007 0.007 0.006 0.006 0.009 8 6.793 1.865 -0.039 1.680 1.884 1.678 -0.090 -0.143 -0.072 0.007 0.006 0.005 0.006 0.005 9 6.761 1.786 -0.010 1.716 1.842 1.681 -0.088 -0.103 -0.088 0.004 0.004 0.003 0.006 0.009 10 6.796 1.841 -0.030 1.684 1.906 1.670 -0.086 -0.145 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.795 1.843 -0.031 1.636 1.930 1.699 -0.072 -0.149 -0.088 0.005 0.006 0.003 0.006 0.007 12 6.803 1.771 -0.007 1.755 1.797 1.712 -0.094 -0.077 -0.076 0.007 0.006 0.004 0.003 0.004 25 6.796 1.885 -0.054 1.728 1.778 1.737 -0.107 -0.111 -0.096 0.009 0.006 0.008 0.006 0.006 26 6.809 1.859 -0.043 1.721 1.773 1.772 -0.092 -0.110 -0.105 0.006 0.008 0.005 0.008 0.007 27 6.800 1.886 -0.055 1.729 1.777 1.741 -0.107 -0.111 -0.096 0.009 0.007 0.008 0.007 0.006 28 6.809 1.859 -0.043 1.721 1.773 1.772 -0.092 -0.110 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.816 1.858 -0.042 1.760 1.770 1.743 -0.104 -0.109 -0.094 0.007 0.008 0.006 0.008 0.006 30 6.804 1.855 -0.040 1.721 1.779 1.762 -0.093 -0.110 -0.103 0.006 0.007 0.005 0.008 0.007 31 6.797 1.861 -0.041 1.731 1.777 1.736 -0.095 -0.110 -0.094 0.006 0.007 0.006 0.007 0.006 32 6.765 1.826 -0.027 1.784 1.704 1.743 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 33 6.798 1.861 -0.041 1.731 1.779 1.735 -0.095 -0.110 -0.093 0.006 0.007 0.006 0.007 0.006 34 6.764 1.826 -0.027 1.784 1.703 1.743 -0.103 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.783 1.863 -0.040 1.723 1.765 1.731 -0.093 -0.107 -0.091 0.006 0.007 0.006 0.007 0.006 36 6.818 1.887 -0.060 1.793 1.791 1.713 -0.123 -0.112 -0.108 0.007 0.007 0.008 0.006 0.009 49 6.846 1.859 -0.049 1.785 1.750 1.785 -0.111 -0.098 -0.112 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.764 1.759 1.765 -0.105 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.822 1.855 -0.043 1.773 1.741 1.774 -0.105 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 53 6.822 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101 0.006 0.007 0.005 0.007 0.006 55 6.803 1.856 -0.040 1.745 1.755 1.760 -0.098 -0.108 -0.100 0.006 0.007 0.006 0.007 0.007 56 6.829 1.857 -0.044 1.780 1.746 1.772 -0.108 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.801 1.856 -0.040 1.744 1.754 1.760 -0.098 -0.107 -0.100 0.006 0.007 0.006 0.007 0.007 58 6.829 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 60 6.811 1.856 -0.042 1.774 1.735 1.762 -0.105 -0.103 -0.102 0.007 0.008 0.006 0.007 0.007 73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.832 1.854 -0.043 1.775 1.760 1.770 -0.108 -0.105 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.042 1.764 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 1.769 1.745 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 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.729 1.761 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.215 0.443 0.226 1.973 1.980 1.970 1.991 1.962 0.011 0.006 0.005 0.002 0.008 0.238 0.202 0.199 14 11.179 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.206 0.235 0.251 15 11.216 0.443 0.225 1.973 1.980 1.970 1.992 1.961 0.011 0.006 0.005 0.002 0.007 0.239 0.202 0.199 16 11.179 0.339 0.245 1.968 1.981 1.974 1.977 1.972 0.007 0.003 0.008 0.006 0.007 0.205 0.235 0.250 17 11.155 0.346 0.234 1.974 1.978 1.974 1.983 1.965 0.009 0.006 0.008 0.004 0.008 0.230 0.226 0.209 18 11.162 0.326 0.258 1.963 1.982 1.972 1.977 1.970 0.008 0.003 0.008 0.007 0.008 0.197 0.232 0.249 19 11.185 0.359 0.224 1.974 1.982 1.974 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.234 0.230 0.228 20 11.132 0.026 0.448 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.242 0.247 21 11.186 0.363 0.222 1.973 1.982 1.973 1.982 1.971 0.007 0.004 0.007 0.004 0.007 0.233 0.229 0.228 22 11.132 0.024 0.449 1.977 1.978 1.981 1.977 1.977 0.005 0.006 0.004 0.006 0.005 0.253 0.243 0.247 23 11.177 0.368 0.217 1.973 1.981 1.973 1.983 1.971 0.007 0.005 0.007 0.004 0.008 0.229 0.225 0.225 24 11.125 0.437 0.195 1.979 1.987 1.977 1.978 1.973 0.009 0.003 0.002 0.006 0.010 0.206 0.140 0.225 37 11.212 0.286 0.304 1.982 1.979 1.968 1.976 1.973 0.002 0.003 0.005 0.006 0.005 0.230 0.248 0.243 38 11.200 0.380 0.214 1.976 1.978 1.976 1.980 1.977 0.005 0.005 0.007 0.004 0.005 0.236 0.227 0.228 39 11.200 0.360 0.236 1.975 1.978 1.972 1.977 1.979 0.004 0.006 0.007 0.006 0.005 0.220 0.229 0.244 40 11.203 0.390 0.208 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 41 11.199 0.362 0.235 1.975 1.978 1.973 1.977 1.979 0.004 0.006 0.008 0.006 0.005 0.219 0.229 0.244 42 11.203 0.391 0.208 1.976 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.227 43 11.226 0.407 0.209 1.974 1.980 1.977 1.978 1.977 0.005 0.005 0.008 0.006 0.006 0.216 0.229 0.249 44 11.195 0.357 0.241 1.979 1.976 1.972 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.239 0.234 0.212 45 11.200 0.389 0.208 1.976 1.979 1.977 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.226 0.223 0.238 46 11.201 0.399 0.212 1.980 1.977 1.970 1.975 1.974 0.006 0.007 0.010 0.008 0.006 0.238 0.224 0.214 47 11.224 0.407 0.209 1.974 1.980 1.977 1.979 1.977 0.005 0.004 0.008 0.006 0.006 0.215 0.229 0.249 48 11.196 0.355 0.242 1.979 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.240 0.234 0.213 61 11.179 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.233 0.231 0.232 62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.225 0.225 0.230 63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.228 0.232 66 11.174 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.234 0.232 67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.231 0.223 68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.226 0.229 0.234 69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 70 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.226 0.231 0.233 71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.234 0.233 0.224 72 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.227 0.231 0.233 85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.232 0.232 88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.231 89 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.230 0.233 0.232 90 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.232 0.233 0.230 91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.226 0.229 0.228 94 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.227 95 11.183 0.372 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 0.228 0.227 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.173 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.173 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.169 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.222 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.097 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 = 499 MB outcoor: Relaxed atomic coordinates (fractional): 0.49219803 0.44073045 0.37552724 2 1 O 0.48638434 0.91699746 0.37790668 2 2 O 0.98482585 0.15757406 0.38197758 2 3 O 0.99526216 0.65375184 0.37539507 2 4 O 0.65462842 0.15844734 0.38265109 2 5 O 0.64020709 0.65369503 0.37526256 2 6 O 0.81759861 0.43592124 0.37842722 2 7 O 0.81765517 0.89939061 0.38168715 2 8 O 0.14317028 0.44068199 0.37570796 2 9 O 0.14965887 0.91713500 0.37796031 2 10 O 0.32079427 0.18238381 0.37841661 2 11 O 0.31777962 0.66196466 0.37731204 2 12 O 0.64102288 0.32013142 0.37839564 3 13 Zn 0.65039711 0.83846728 0.36669434 3 14 Zn 0.99397042 0.31974525 0.37834902 3 15 Zn 0.98542260 0.83879211 0.36681742 3 16 Zn 0.31751261 0.34447496 0.36717508 3 17 Zn 0.31787942 0.84677426 0.36746729 3 18 Zn 0.48261912 0.08715517 0.36965124 3 19 Zn 0.68128756 0.50319959 0.34695065 3 20 Zn 0.15998908 0.08714036 0.36969988 3 21 Zn -0.04644602 0.50374434 0.34706134 3 22 Zn 0.81862419 0.06985804 0.37197876 3 23 Zn 0.81759750 0.60809675 0.39115032 3 24 Zn 0.64688814 0.34715083 0.32568003 2 25 O 0.65398443 0.83820610 0.32335427 2 26 O 0.98540624 0.34671457 0.32600757 2 27 O 0.98143531 0.83833067 0.32343869 2 28 O 0.31539083 0.34038120 0.32385710 2 29 O 0.31769791 0.83277278 0.32349636 2 30 O 0.48434824 0.09010232 0.32391988 2 31 O 0.48813311 0.58979010 0.32787728 2 32 O 0.15179611 0.08998550 0.32392079 2 33 O 0.14665952 0.58973135 0.32793042 2 34 O 0.81745342 0.09370528 0.32536427 2 35 O 0.81752596 0.57620126 0.31934728 2 36 O 0.81701306 0.39198651 0.30585628 3 37 Zn 0.81775466 0.92995702 0.30962869 3 38 Zn 0.15360921 0.41991154 0.30895100 3 39 Zn 0.15152717 0.92257135 0.31066071 3 40 Zn 0.47580743 0.42016758 0.30901585 3 41 Zn 0.48383753 0.92258910 0.31069596 3 42 Zn 0.65022143 0.17047677 0.31066480 3 43 Zn 0.65098911 0.68123077 0.30721032 3 44 Zn 0.31785515 0.17057636 0.30944094 3 45 Zn 0.31761404 0.67205165 0.30885827 3 46 Zn 0.98539242 0.17034456 0.31099773 3 47 Zn 0.98434978 0.68133300 0.30732233 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 0.16307982 0.59423140 0.36787709 1 133 Al 0.47221683 0.59453750 0.36778827 1 134 Al coxmol: Writing XMOL coordinates into file pos-7.xyz coceri: Writing CERIUS coordinates into file pos-7.xtl Writing WFSX for COOP/COHP in pos-7.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 -23.67 -23.65 -23.62 -23.61 -23.60 -23.50 -23.49 -23.42 -23.12 -23.02 -22.88 -22.81 -22.78 -22.70 -22.65 -22.60 -22.54 -22.47 -22.45 -22.39 -22.37 -22.37 -22.35 -22.32 -22.26 -22.25 -22.15 -22.11 -22.08 -22.07 -22.04 -22.02 -22.01 -21.97 -21.94 -21.94 -21.92 -21.91 -21.89 -21.87 -21.86 -21.85 -21.85 -21.83 -21.82 -21.79 -21.77 -21.76 -21.75 -21.73 -21.73 -21.71 -21.71 -21.70 -21.69 -21.69 -21.67 -21.59 -21.47 -21.37 -21.05 -20.92 -20.77 -20.68 -20.54 -20.52 -12.63 -12.44 -12.40 -12.36 -12.28 -12.22 -12.19 -12.18 -12.12 -12.11 -12.06 -12.02 -11.99 -11.96 -11.95 -11.89 -11.88 -11.82 -11.81 -11.75 -11.73 -11.67 -11.63 -11.52 -11.42 -11.39 -11.38 -11.33 -11.29 -11.27 -11.25 -11.25 -11.25 -11.22 -11.21 -11.18 -11.16 -11.15 -11.13 -11.11 -11.11 -11.09 -11.07 -11.06 -11.06 -11.05 -11.01 -10.99 -10.99 -10.97 -10.96 -10.95 -10.94 -10.94 -10.93 -10.91 -10.91 -10.90 -10.90 -10.90 -10.88 -10.87 -10.87 -10.86 -10.84 -10.84 -10.84 -10.83 -10.82 -10.82 -10.81 -10.80 -10.80 -10.79 -10.78 -10.77 -10.77 -10.76 -10.76 -10.75 -10.75 -10.74 -10.73 -10.73 -10.72 -10.71 -10.71 -10.70 -10.70 -10.70 -10.69 -10.68 -10.67 -10.67 -10.66 -10.65 -10.65 -10.65 -10.64 -10.63 -10.63 -10.62 -10.61 -10.61 -10.61 -10.60 -10.60 -10.59 -10.58 -10.57 -10.57 -10.56 -10.56 -10.56 -10.55 -10.55 -10.54 -10.54 -10.53 -10.52 -10.52 -10.51 -10.50 -10.50 -10.50 -10.49 -10.47 -10.47 -10.46 -10.45 -10.45 -10.44 -10.44 -10.43 -10.43 -10.42 -10.42 -10.41 -10.40 -10.39 -10.39 -10.38 -10.38 -10.37 -10.37 -10.36 -10.36 -10.35 -10.33 -10.32 -10.32 -10.32 -10.31 -10.30 -10.29 -10.29 -10.27 -10.26 -10.25 -10.25 -10.24 -10.23 -10.22 -10.22 -10.20 -10.20 -10.20 -10.19 -10.19 -10.18 -10.18 -10.17 -10.17 -10.15 -10.15 -10.15 -10.14 -10.13 -10.12 -10.11 -10.10 -10.09 -10.09 -10.09 -10.07 -10.06 -10.05 -10.05 -10.04 -10.03 -10.02 -10.01 -10.00 -10.00 -9.99 -9.99 -9.98 -9.98 -9.97 -9.97 -9.96 -9.96 -9.96 -9.95 -9.95 -9.94 -9.94 -9.93 -9.93 -9.92 -9.92 -9.91 -9.91 -9.90 -9.90 -9.89 -9.89 -9.88 -9.88 -9.86 -9.86 -9.85 -9.85 -9.84 -9.84 -9.84 -9.83 -9.83 -9.83 -9.82 -9.81 -9.81 -9.81 -9.81 -9.80 -9.79 -9.79 -9.79 -9.78 -9.78 -9.77 -9.76 -9.76 -9.76 -9.75 -9.75 -9.74 -9.73 -9.72 -9.72 -9.71 -9.70 -9.69 -9.69 -9.68 -9.67 -9.66 -9.66 -9.66 -9.65 -9.65 -9.63 -9.63 -9.62 -9.62 -9.61 -9.60 -9.60 -9.59 -9.59 -9.58 -9.58 -9.57 -9.56 -9.56 -9.54 -9.54 -9.53 -9.52 -9.51 -9.51 -9.50 -9.49 -9.48 -9.47 -9.47 -9.47 -9.46 -9.45 -9.43 -9.42 -9.42 -9.41 -9.40 -9.39 -9.35 -9.34 -9.32 -9.30 -9.29 -9.27 -9.26 -9.23 -9.21 -9.16 -9.14 -9.13 -9.09 -9.06 -9.04 -9.03 -9.00 -8.97 -8.97 -8.96 -8.92 -8.91 -8.89 -8.88 -8.86 -8.84 -8.83 -8.81 -8.79 -8.78 -8.77 -8.77 -8.76 -8.74 -8.70 -8.69 -8.67 -8.65 -8.62 -8.59 -8.57 -8.53 -8.52 -8.50 -8.45 -8.42 -8.39 -8.35 -8.34 -8.33 -8.28 -8.27 -8.24 -8.22 -8.21 -8.12 -8.08 -8.07 -8.06 -8.01 -8.01 -7.97 -7.93 -7.87 -7.86 -7.84 -7.83 -7.81 -7.80 -7.78 -7.76 -7.76 -7.75 -7.71 -7.66 -7.64 -7.63 -7.60 -7.56 -7.52 -7.49 -7.48 -7.45 -7.43 -7.42 -7.40 -7.38 -7.37 -7.34 -7.32 -7.31 -7.26 -7.24 -7.23 -7.22 -7.21 -7.17 -7.15 -7.12 -7.10 -7.06 -7.04 -7.01 -6.99 -6.99 -6.97 -6.96 -6.93 -6.93 -6.89 -6.87 -6.87 -6.83 -6.79 -6.77 -6.76 -6.73 -6.72 -6.71 -6.67 -6.66 -6.64 -6.63 -6.61 -6.60 -6.58 -6.58 -6.55 -6.55 -6.52 -6.50 -6.48 -6.47 -6.46 -6.42 -6.40 -6.40 -6.38 -6.37 -6.33 -6.32 -6.29 -6.28 -6.26 -6.24 -6.21 -6.21 -6.19 -6.18 -6.16 -6.15 -6.12 -6.05 -6.05 -6.02 -5.99 -5.98 -5.98 -5.97 -5.95 -5.92 -5.91 -5.89 -5.86 -5.85 -5.84 -5.83 -5.81 -5.78 -5.78 -5.77 -5.77 -5.75 -5.73 -5.72 -5.70 -5.68 -5.67 -5.63 -5.62 -5.60 -5.58 -5.55 -5.52 -5.48 -5.42 -5.39 -5.37 -5.34 -5.33 -5.32 -5.30 -5.29 -5.20 -5.10 -4.98 -4.95 -4.91 -4.82 -4.75 -4.62 -4.55 -4.53 -3.33 -2.82 -2.38 -2.23 -1.71 -1.58 -1.47 -1.32 -1.04 -0.98 -0.91 -0.84 -0.69 -0.61 -0.48 -0.34 -0.28 -0.19 -0.13 -0.09 -0.05 0.13 0.26 0.31 0.40 0.40 0.50 0.55 0.67 0.71 0.76 0.80 0.83 0.92 0.98 1.04 1.11 1.16 1.22 1.29 1.36 1.39 1.42 1.46 1.56 1.60 1.62 1.64 1.68 1.75 1.78 1.84 1.88 1.93 2.01 2.04 2.07 2.13 2.16 2.20 2.25 2.28 2.39 2.45 2.48 2.55 2.61 2.63 2.68 2.78 2.82 2.89 3.00 3.01 3.07 3.14 3.18 3.21 3.24 3.25 3.33 3.35 3.38 3.44 3.47 3.52 3.59 3.62 3.66 3.69 3.71 3.73 3.79 3.82 3.91 3.94 3.97 4.02 4.07 4.11 4.15 4.19 4.21 4.29 4.31 4.37 4.43 4.45 4.48 4.57 4.66 4.73 4.79 4.81 4.84 4.90 4.92 4.94 5.05 5.08 5.18 5.23 5.27 5.29 5.32 5.37 5.38 5.40 5.47 5.54 5.55 5.59 5.67 5.69 5.70 5.78 5.81 5.89 5.92 5.94 6.01 6.11 6.12 6.18 6.20 6.21 6.25 6.32 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110.96 111.01 111.10 111.20 111.24 111.34 111.37 111.42 111.64 111.72 111.81 111.91 112.07 112.12 112.19 112.27 112.54 112.68 112.78 112.82 112.95 113.28 113.52 113.61 114.97 115.04 115.12 115.25 115.60 115.80 115.92 116.16 116.19 116.32 116.35 116.68 116.87 117.05 117.30 117.62 117.80 117.93 118.10 118.47 118.75 118.90 118.93 119.06 119.14 119.18 119.26 119.36 119.42 119.53 119.63 119.80 119.91 119.99 120.07 120.15 120.20 120.30 120.38 120.51 120.66 120.73 120.84 121.02 121.10 121.16 121.28 121.36 121.50 121.57 121.72 121.78 121.87 121.93 122.06 122.14 122.19 122.36 122.47 122.54 122.60 122.76 122.87 123.04 123.08 123.16 123.28 123.46 123.52 123.64 123.71 123.81 123.90 123.96 124.05 124.11 124.24 124.35 124.46 124.55 124.62 124.75 124.83 124.94 125.05 125.15 125.24 125.39 125.50 125.53 125.62 125.67 125.76 125.81 125.95 126.03 126.14 126.19 126.32 126.39 126.50 126.53 126.57 126.60 126.73 126.87 126.89 126.99 127.02 127.10 127.26 127.35 127.45 127.52 127.55 127.67 127.78 127.82 127.85 127.96 128.07 128.16 128.27 128.32 128.38 128.51 128.56 128.67 128.74 128.77 128.89 128.95 129.14 129.21 129.31 129.38 129.43 129.54 129.58 129.69 129.74 129.79 129.90 129.96 130.02 130.19 130.23 130.33 130.47 130.61 130.81 130.86 130.95 131.01 131.12 131.22 131.24 131.32 131.41 131.54 131.61 131.71 131.85 132.01 132.12 132.20 133.06 133.43 135.46 4 1 -23.69 -23.68 -23.66 -23.54 -23.54 -23.53 -23.53 -23.29 -23.23 -23.01 -22.90 -22.79 -22.78 -22.71 -22.65 -22.54 -22.52 -22.50 -22.47 -22.41 -22.39 -22.37 -22.36 -22.31 -22.31 -22.14 -22.12 -22.11 -22.08 -22.06 -22.06 -22.05 -22.02 -21.98 -21.95 -21.93 -21.92 -21.89 -21.88 -21.87 -21.84 -21.84 -21.82 -21.82 -21.81 -21.81 -21.79 -21.78 -21.77 -21.75 -21.73 -21.72 -21.72 -21.69 -21.69 -21.68 -21.67 -21.60 -21.44 -21.39 -21.06 -20.91 -20.78 -20.66 -20.56 -20.52 -12.63 -12.45 -12.41 -12.36 -12.27 -12.22 -12.19 -12.17 -12.11 -12.07 -12.06 -12.02 -12.01 -12.01 -11.95 -11.95 -11.87 -11.83 -11.81 -11.75 -11.72 -11.65 -11.64 -11.54 -11.44 -11.39 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-8.64 -8.63 -8.61 -8.58 -8.53 -8.53 -8.50 -8.49 -8.45 -8.43 -8.42 -8.40 -8.39 -8.33 -8.31 -8.27 -8.26 -8.22 -8.22 -8.20 -8.18 -8.13 -8.08 -8.05 -8.03 -7.96 -7.94 -7.92 -7.88 -7.87 -7.87 -7.86 -7.85 -7.83 -7.80 -7.78 -7.77 -7.77 -7.71 -7.67 -7.64 -7.60 -7.60 -7.57 -7.57 -7.53 -7.52 -7.49 -7.46 -7.45 -7.42 -7.41 -7.39 -7.35 -7.31 -7.28 -7.28 -7.26 -7.22 -7.21 -7.18 -7.15 -7.15 -7.12 -7.11 -7.09 -7.08 -7.04 -7.02 -6.99 -6.94 -6.92 -6.90 -6.89 -6.88 -6.87 -6.82 -6.77 -6.77 -6.76 -6.74 -6.71 -6.69 -6.67 -6.67 -6.66 -6.64 -6.60 -6.57 -6.56 -6.55 -6.55 -6.51 -6.50 -6.48 -6.45 -6.44 -6.42 -6.41 -6.40 -6.37 -6.36 -6.34 -6.33 -6.31 -6.30 -6.26 -6.25 -6.22 -6.20 -6.19 -6.16 -6.15 -6.13 -6.10 -6.09 -6.09 -6.07 -6.03 -6.02 -6.01 -5.98 -5.95 -5.95 -5.93 -5.92 -5.89 -5.88 -5.87 -5.85 -5.83 -5.81 -5.77 -5.75 -5.73 -5.71 -5.70 -5.69 -5.68 -5.64 -5.61 -5.60 -5.59 -5.56 -5.56 -5.53 -5.53 -5.52 -5.47 -5.43 -5.40 -5.39 -5.36 -5.34 -5.33 -5.18 -5.12 -5.12 -5.00 -4.98 -4.94 -4.89 -4.84 -4.65 -4.58 -4.55 -4.34 -3.44 -2.89 -2.47 -2.34 -1.93 -1.63 -1.25 -1.25 -1.12 -0.85 -0.75 -0.74 -0.66 -0.57 -0.54 -0.29 -0.29 -0.25 -0.23 -0.13 -0.09 0.02 0.17 0.19 0.28 0.31 0.40 0.48 0.50 0.59 0.68 0.73 0.77 0.82 0.88 0.96 1.14 1.19 1.22 1.23 1.30 1.31 1.44 1.50 1.55 1.56 1.63 1.69 1.72 1.73 1.82 1.88 1.90 1.95 2.00 2.13 2.15 2.26 2.30 2.31 2.42 2.50 2.53 2.57 2.64 2.65 2.72 2.78 2.78 2.83 2.86 2.86 2.91 2.92 3.08 3.20 3.22 3.35 3.38 3.41 3.42 3.50 3.51 3.58 3.59 3.62 3.67 3.71 3.72 3.76 3.80 3.84 3.90 3.91 3.94 3.96 4.02 4.03 4.11 4.13 4.15 4.16 4.19 4.27 4.28 4.30 4.32 4.38 4.43 4.50 4.50 4.54 4.56 4.60 4.61 4.66 4.72 4.76 4.82 4.84 4.94 4.98 5.03 5.04 5.16 5.17 5.19 5.20 5.29 5.31 5.36 5.44 5.45 5.61 5.69 5.72 5.77 5.82 5.86 5.88 5.92 5.95 6.01 6.03 6.05 6.11 6.17 6.20 6.23 6.25 6.33 6.40 6.42 6.53 6.60 6.67 6.73 6.77 6.81 6.88 6.94 6.97 7.04 7.04 7.11 7.16 7.25 7.32 7.37 7.42 7.51 7.57 7.64 7.80 7.84 7.85 7.93 7.96 8.09 8.13 8.18 8.22 8.25 8.29 8.34 8.40 8.43 8.47 8.51 8.53 8.62 8.62 8.66 8.70 8.73 8.80 8.82 8.89 8.98 8.99 9.04 9.05 9.08 9.16 9.17 9.22 9.24 9.26 9.27 9.29 9.35 9.36 9.39 9.40 9.43 9.52 9.53 9.55 9.56 9.59 9.64 9.68 9.70 9.74 9.75 9.78 9.84 9.85 9.87 9.93 9.98 10.02 10.06 10.07 10.13 10.19 10.24 10.29 10.32 10.34 10.37 10.38 10.41 10.49 10.62 10.63 10.69 10.72 10.79 10.80 10.85 10.93 11.01 11.01 11.05 11.11 11.14 11.17 11.45 11.63 11.70 11.71 11.82 12.36 12.36 12.59 12.60 12.62 12.70 12.71 12.73 13.62 14.09 14.85 15.35 15.51 15.52 15.57 15.78 15.78 15.93 16.64 16.87 16.88 16.89 16.92 17.03 17.04 17.10 17.37 17.67 17.81 18.07 18.23 18.46 18.50 18.65 18.70 18.71 18.89 18.99 19.28 19.42 19.58 19.77 20.03 20.06 20.20 20.23 20.41 20.56 20.59 20.90 21.21 21.31 21.43 21.51 21.58 21.70 21.80 21.89 22.02 22.28 22.30 22.51 22.58 22.90 23.09 23.23 23.32 23.41 23.78 23.90 24.17 24.38 24.46 24.74 24.84 24.97 25.26 25.54 25.79 25.80 26.20 26.52 26.71 26.86 26.96 27.18 27.31 27.37 27.47 27.50 27.85 28.03 28.33 28.36 28.43 28.54 28.64 28.65 28.67 28.76 28.83 28.86 28.89 29.07 29.12 29.15 29.26 29.30 29.46 29.52 29.53 29.58 29.61 29.74 29.76 29.82 29.84 29.92 29.96 29.99 30.07 30.12 30.16 30.22 30.24 30.29 30.36 30.40 30.47 30.51 30.56 30.59 30.64 30.70 30.73 30.76 30.77 30.81 30.90 30.94 30.96 30.98 31.03 31.07 31.08 31.13 31.15 31.16 31.18 31.22 31.24 31.25 31.35 31.35 31.39 31.47 31.48 31.51 31.55 31.55 31.57 31.59 31.65 31.66 31.70 31.78 31.81 31.84 31.90 31.93 31.94 31.95 32.00 32.01 32.03 32.08 32.10 32.14 32.19 32.24 32.28 32.29 32.29 32.34 32.40 32.41 32.43 32.45 32.50 32.51 32.52 32.56 32.58 32.61 32.63 32.69 32.69 32.72 32.72 32.78 32.79 32.83 32.88 32.90 32.93 32.98 32.99 33.01 33.03 33.07 33.09 33.12 33.14 33.19 33.23 33.25 33.29 33.29 33.34 33.35 33.41 33.44 33.46 33.47 33.52 33.55 33.59 33.60 33.62 33.66 33.72 33.75 33.79 33.80 33.81 33.84 33.87 33.89 33.90 33.98 33.98 34.01 34.01 34.05 34.07 34.08 34.08 34.10 34.18 34.19 34.26 34.28 34.29 34.31 34.33 34.36 34.37 34.41 34.45 34.48 34.49 34.51 34.54 34.58 34.58 34.61 34.62 34.68 34.70 34.71 34.74 34.78 34.79 34.82 34.84 34.86 34.89 34.92 34.93 34.96 34.99 35.01 35.05 35.06 35.08 35.08 35.13 35.14 35.15 35.17 35.22 35.22 35.26 35.31 35.34 35.37 35.40 35.41 35.46 35.51 35.52 35.53 35.57 35.59 35.61 35.64 35.67 35.70 35.74 35.75 35.75 35.78 35.78 35.84 35.87 35.96 36.00 36.02 36.08 36.14 36.18 36.20 36.25 36.28 36.36 36.37 36.45 36.48 36.52 36.59 36.70 36.82 36.91 36.98 37.05 37.05 37.24 37.27 37.33 37.44 37.48 37.78 37.88 38.05 38.11 38.13 38.20 38.36 38.37 38.40 38.68 38.70 38.71 38.82 38.83 38.93 39.01 39.05 39.16 39.36 39.37 39.42 39.56 39.58 39.70 40.00 40.01 40.06 40.12 40.13 40.25 40.49 40.63 40.66 40.85 40.93 40.98 41.11 41.12 41.22 41.42 41.50 41.59 41.68 41.80 41.87 42.03 42.19 42.21 42.32 42.33 42.51 42.74 42.86 43.05 43.08 43.27 43.32 43.40 43.56 43.60 43.79 43.82 43.95 44.03 44.08 44.31 44.36 44.51 44.52 44.71 44.75 44.93 45.01 45.06 45.17 45.33 45.38 45.50 45.64 45.70 45.73 45.85 45.90 45.98 45.99 46.16 46.27 46.31 46.37 46.47 46.52 46.52 46.58 46.60 46.70 46.83 46.85 46.95 47.01 47.02 47.09 47.17 47.25 47.28 47.36 47.42 47.44 47.54 47.59 47.64 47.71 47.76 47.79 47.81 47.84 47.87 48.00 48.03 48.07 48.10 48.16 48.35 48.41 48.45 48.47 48.53 48.54 48.56 48.65 48.70 48.82 48.84 48.98 48.99 49.06 49.11 49.15 49.26 49.29 49.37 49.40 49.49 49.55 49.57 49.62 49.63 49.79 49.81 49.88 49.90 49.95 50.00 50.02 50.05 50.14 50.17 50.21 50.25 50.29 50.32 50.40 50.43 50.50 50.51 50.64 50.66 50.73 50.77 50.78 50.80 50.84 50.92 50.92 50.99 51.02 51.10 51.10 51.20 51.22 51.26 51.31 51.36 51.45 51.49 51.56 51.58 51.74 51.76 51.82 51.83 51.91 51.99 52.02 52.11 52.13 52.20 52.23 52.24 52.31 52.32 52.40 52.44 52.47 52.57 52.58 52.70 52.71 52.79 52.80 52.84 52.87 52.89 53.05 53.07 53.12 53.16 53.21 53.25 53.36 53.46 53.48 53.57 53.57 53.62 53.72 53.78 53.80 53.82 53.87 53.92 54.03 54.09 54.11 54.18 54.22 54.24 54.30 54.33 54.36 54.38 54.47 54.50 54.57 54.59 54.62 54.70 54.76 54.83 54.94 55.05 55.15 55.17 55.31 55.36 55.45 55.61 55.67 55.77 56.00 56.03 56.17 56.27 56.42 56.59 56.63 56.72 56.81 57.12 57.36 57.74 57.75 57.79 57.91 58.03 58.07 58.07 58.38 58.65 58.79 58.79 58.83 59.34 59.41 59.59 59.64 59.66 59.69 59.69 59.96 59.99 60.17 60.51 60.62 60.68 60.93 61.06 61.13 61.24 61.32 61.39 61.65 61.72 61.92 62.10 62.18 62.39 62.45 62.64 62.91 62.95 63.04 63.52 63.62 63.79 63.96 64.63 65.12 65.13 65.25 65.47 65.64 65.72 65.75 66.03 66.12 66.52 66.62 66.93 67.11 67.26 67.38 68.07 68.32 68.83 69.29 69.50 70.07 70.80 71.65 75.34 83.02 83.03 83.68 83.68 83.83 84.18 98.77 99.26 99.81 100.07 100.09 100.14 100.32 100.43 100.50 100.96 100.99 101.15 101.19 101.33 101.42 101.56 101.58 101.75 101.87 102.04 102.41 102.55 102.68 102.73 102.88 103.08 103.37 103.50 103.60 103.77 103.92 104.30 104.43 104.50 104.57 104.66 104.69 104.85 104.86 105.08 105.13 105.24 105.37 105.42 105.50 105.53 105.59 105.65 105.72 105.79 105.86 105.94 106.02 106.21 106.24 106.34 106.39 106.47 106.69 106.75 106.82 106.83 107.01 107.14 107.29 107.35 107.41 107.45 107.60 107.64 107.80 107.82 107.87 107.88 107.97 108.01 108.10 108.33 108.39 108.48 108.61 108.71 108.85 108.89 108.96 108.98 109.03 109.05 109.31 109.33 109.41 109.44 109.50 109.73 109.77 109.82 109.97 110.03 110.15 110.23 110.42 110.47 110.51 110.60 110.66 110.73 110.84 110.95 111.09 111.17 111.25 111.31 111.44 111.49 111.58 111.60 111.94 111.96 112.00 112.25 112.33 112.41 112.49 112.69 112.70 112.74 112.85 113.01 113.06 114.12 114.28 115.16 115.26 115.28 115.32 115.46 115.49 115.51 115.56 115.67 116.06 116.19 116.76 116.82 116.90 116.95 117.57 117.65 117.75 118.29 118.39 118.50 118.64 118.65 118.83 118.98 119.00 119.10 119.23 119.43 119.54 119.64 119.74 119.77 119.86 120.03 120.12 120.14 120.28 120.33 120.38 120.54 120.73 120.84 121.01 121.03 121.11 121.15 121.34 121.52 121.56 121.61 121.70 121.74 121.91 122.17 122.21 122.35 122.42 122.46 122.65 122.77 122.95 123.07 123.18 123.22 123.33 123.35 123.43 123.57 123.81 123.89 123.93 123.98 124.05 124.17 124.29 124.44 124.48 124.52 124.60 124.63 124.81 124.92 125.00 125.05 125.16 125.25 125.45 125.49 125.58 125.66 125.75 125.80 125.90 125.92 126.11 126.16 126.24 126.25 126.35 126.42 126.44 126.53 126.60 126.69 126.75 126.77 126.83 126.96 127.05 127.18 127.24 127.41 127.51 127.55 127.64 127.64 127.71 127.92 127.96 128.03 128.07 128.16 128.26 128.34 128.35 128.45 128.48 128.61 128.72 128.79 128.91 128.92 129.06 129.11 129.19 129.30 129.56 129.71 129.88 130.10 130.16 130.27 130.32 130.38 130.40 130.56 130.71 130.77 130.85 130.86 130.96 131.01 131.04 131.17 131.34 131.36 131.55 131.59 131.74 131.85 131.92 132.21 132.35 132.66 132.69 132.89 133.42 137.04 5 1 -23.67 -23.66 -23.62 -23.61 -23.60 -23.50 -23.49 -23.42 -23.12 -23.02 -22.88 -22.81 -22.77 -22.70 -22.65 -22.60 -22.54 -22.47 -22.46 -22.39 -22.37 -22.37 -22.34 -22.32 -22.28 -22.24 -22.19 -22.10 -22.08 -22.03 -22.02 -22.00 -21.99 -21.96 -21.96 -21.94 -21.93 -21.92 -21.89 -21.89 -21.88 -21.87 -21.84 -21.82 -21.81 -21.78 -21.77 -21.76 -21.75 -21.74 -21.73 -21.72 -21.71 -21.71 -21.70 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-5.97 -5.95 -5.94 -5.91 -5.89 -5.88 -5.86 -5.85 -5.83 -5.82 -5.81 -5.80 -5.78 -5.75 -5.73 -5.72 -5.70 -5.70 -5.67 -5.66 -5.63 -5.61 -5.57 -5.55 -5.53 -5.47 -5.44 -5.40 -5.38 -5.33 -5.32 -5.30 -5.29 -5.24 -5.24 -5.12 -5.01 -4.96 -4.91 -4.82 -4.73 -4.61 -4.55 -4.52 -3.11 -2.67 -2.29 -2.17 -2.06 -1.69 -1.61 -1.42 -1.40 -1.07 -0.93 -0.82 -0.64 -0.49 -0.38 -0.24 -0.16 -0.07 0.03 0.06 0.13 0.20 0.34 0.40 0.49 0.53 0.57 0.58 0.63 0.71 0.79 0.83 0.89 0.93 0.97 1.01 1.05 1.09 1.14 1.16 1.23 1.31 1.36 1.39 1.44 1.46 1.53 1.57 1.68 1.72 1.76 1.80 1.87 1.95 1.98 2.04 2.09 2.15 2.19 2.29 2.32 2.38 2.43 2.46 2.48 2.55 2.59 2.63 2.71 2.72 2.74 2.77 2.86 2.93 2.98 3.05 3.13 3.19 3.23 3.28 3.31 3.37 3.43 3.47 3.53 3.57 3.60 3.68 3.71 3.77 3.81 3.86 3.89 3.92 3.95 3.98 4.01 4.05 4.09 4.12 4.13 4.21 4.24 4.26 4.27 4.32 4.34 4.38 4.44 4.50 4.53 4.59 4.67 4.77 4.84 4.90 4.92 4.95 5.03 5.10 5.12 5.15 5.21 5.25 5.31 5.34 5.38 5.40 5.43 5.54 5.60 5.63 5.68 5.71 5.76 5.80 5.87 5.91 5.97 6.02 6.05 6.09 6.13 6.18 6.22 6.25 6.27 6.31 6.38 6.42 6.49 6.54 6.57 6.60 6.66 6.69 6.72 6.75 6.80 6.87 6.89 6.95 7.01 7.08 7.13 7.17 7.21 7.26 7.34 7.39 7.46 7.50 7.54 7.60 7.71 7.75 7.83 7.87 7.89 7.96 7.99 8.04 8.12 8.13 8.19 8.23 8.26 8.33 8.36 8.38 8.43 8.46 8.55 8.60 8.64 8.67 8.71 8.75 8.79 8.84 8.89 8.93 8.96 8.98 9.00 9.04 9.05 9.09 9.10 9.13 9.19 9.23 9.26 9.28 9.35 9.37 9.41 9.43 9.46 9.51 9.54 9.60 9.62 9.65 9.69 9.73 9.78 9.81 9.82 9.89 9.93 10.00 10.06 10.09 10.11 10.15 10.22 10.25 10.28 10.31 10.34 10.40 10.44 10.49 10.55 10.60 10.62 10.65 10.72 10.82 10.85 10.87 10.94 10.98 11.16 11.26 11.32 11.62 11.78 11.79 11.80 11.94 11.96 12.15 12.29 12.33 12.52 12.53 12.59 12.72 12.97 13.32 14.56 15.14 15.18 15.47 15.51 15.78 15.89 16.25 16.27 16.48 16.63 16.67 16.70 17.05 17.20 17.48 17.61 17.67 17.99 18.15 18.28 18.34 18.47 18.63 18.76 19.01 19.04 19.14 19.16 19.29 19.56 19.79 19.86 20.13 20.35 20.36 20.73 20.78 20.90 20.99 21.09 21.17 21.32 21.37 21.50 21.61 21.74 21.88 21.91 22.09 22.20 22.77 22.84 23.08 23.23 23.52 23.58 23.78 24.03 24.24 24.31 24.52 24.61 24.66 24.75 24.92 25.10 25.31 25.51 25.80 25.96 26.19 26.37 26.51 26.91 27.00 27.07 27.20 27.46 27.85 27.90 28.05 28.18 28.23 28.27 28.30 28.41 28.49 28.53 28.57 28.64 28.71 28.81 28.86 28.92 29.04 29.10 29.24 29.28 29.30 29.39 29.47 29.54 29.60 29.63 29.70 29.78 29.82 29.90 29.97 30.01 30.04 30.07 30.17 30.19 30.23 30.25 30.33 30.38 30.42 30.43 30.48 30.52 30.56 30.60 30.64 30.69 30.74 30.76 30.80 30.81 30.85 30.90 30.95 30.99 31.07 31.11 31.12 31.14 31.17 31.19 31.23 31.34 31.34 31.38 31.43 31.44 31.47 31.50 31.52 31.58 31.60 31.62 31.66 31.66 31.70 31.74 31.76 31.81 31.84 31.88 31.90 31.94 31.95 31.99 32.01 32.04 32.06 32.11 32.16 32.19 32.20 32.23 32.26 32.30 32.33 32.37 32.38 32.41 32.44 32.48 32.50 32.52 32.53 32.57 32.63 32.65 32.68 32.70 32.72 32.75 32.78 32.81 32.83 32.86 32.90 32.92 32.94 32.98 33.01 33.05 33.10 33.13 33.14 33.17 33.18 33.23 33.25 33.27 33.29 33.33 33.37 33.39 33.41 33.43 33.46 33.49 33.51 33.52 33.56 33.58 33.61 33.62 33.66 33.68 33.71 33.75 33.78 33.78 33.82 33.85 33.87 33.91 33.92 33.93 33.97 34.01 34.02 34.06 34.08 34.10 34.16 34.17 34.20 34.23 34.26 34.27 34.32 34.34 34.39 34.42 34.46 34.48 34.52 34.54 34.58 34.60 34.62 34.66 34.68 34.72 34.74 34.76 34.80 34.82 34.83 34.88 34.88 34.92 34.95 34.99 35.02 35.05 35.08 35.10 35.13 35.14 35.18 35.19 35.21 35.26 35.29 35.31 35.34 35.37 35.39 35.42 35.46 35.51 35.54 35.59 35.62 35.65 35.69 35.71 35.76 35.80 35.82 35.84 35.89 35.95 35.98 35.99 36.06 36.08 36.11 36.15 36.17 36.21 36.28 36.34 36.36 36.38 36.43 36.47 36.52 36.58 36.62 36.63 36.70 36.74 36.81 36.90 36.95 37.01 37.07 37.20 37.36 37.49 37.61 37.64 37.69 37.73 37.88 37.98 38.04 38.10 38.14 38.22 38.30 38.38 38.49 38.61 38.69 38.78 38.80 38.87 38.93 38.97 39.04 39.07 39.14 39.27 39.47 39.60 39.71 39.83 39.90 39.98 40.01 40.08 40.17 40.25 40.34 40.43 40.50 40.62 40.69 40.87 40.97 41.06 41.19 41.37 41.52 41.57 41.63 41.87 41.94 42.03 42.16 42.32 42.44 42.56 42.64 42.77 42.90 42.99 43.12 43.24 43.31 43.51 43.67 43.75 43.84 44.00 44.12 44.23 44.42 44.45 44.53 44.66 44.79 44.86 44.93 45.01 45.17 45.22 45.31 45.39 45.46 45.56 45.63 45.67 45.77 45.80 45.90 45.98 46.10 46.17 46.22 46.27 46.41 46.46 46.50 46.54 46.62 46.67 46.71 46.75 46.84 46.94 46.99 47.02 47.07 47.13 47.21 47.27 47.36 47.37 47.39 47.46 47.54 47.62 47.65 47.77 47.80 47.81 47.89 47.92 48.00 48.05 48.13 48.22 48.30 48.38 48.43 48.46 48.54 48.59 48.69 48.73 48.75 48.81 48.84 48.90 48.98 49.00 49.12 49.15 49.23 49.29 49.31 49.35 49.41 49.47 49.50 49.57 49.60 49.68 49.70 49.71 49.78 49.80 49.82 49.90 49.94 50.03 50.06 50.11 50.16 50.23 50.26 50.35 50.38 50.45 50.47 50.53 50.59 50.63 50.66 50.70 50.76 50.81 50.82 50.90 50.95 50.98 51.05 51.08 51.13 51.19 51.24 51.26 51.32 51.36 51.45 51.49 51.53 51.59 51.63 51.69 51.75 51.77 51.85 51.88 51.96 52.01 52.03 52.10 52.16 52.22 52.30 52.34 52.44 52.46 52.53 52.58 52.62 52.64 52.71 52.83 52.91 52.95 53.00 53.07 53.11 53.18 53.22 53.26 53.30 53.33 53.46 53.51 53.57 53.62 53.67 53.71 53.79 53.85 53.88 53.99 54.07 54.08 54.14 54.21 54.27 54.28 54.34 54.41 54.45 54.53 54.57 54.65 54.70 54.79 54.83 54.88 54.93 55.08 55.11 55.18 55.23 55.31 55.43 55.49 55.55 55.69 55.71 55.88 55.96 56.10 56.15 56.28 56.41 56.58 56.67 56.78 56.86 57.02 57.18 57.41 57.57 57.63 57.77 57.84 58.01 58.14 58.21 58.36 58.48 58.60 58.73 58.83 58.90 58.97 59.16 59.17 59.28 59.33 59.41 59.49 59.63 59.70 60.00 60.20 60.35 60.54 60.61 60.89 60.95 61.12 61.36 61.51 61.78 61.98 62.22 62.48 62.57 62.75 62.79 62.94 63.02 63.28 63.31 63.53 63.77 63.82 63.96 64.29 64.71 65.14 65.22 65.39 65.78 66.22 66.36 66.55 66.72 66.93 67.15 67.30 67.50 67.61 67.90 68.24 68.55 68.84 69.05 70.25 71.52 71.69 74.97 83.10 83.34 83.42 83.66 83.95 84.03 98.57 99.19 99.29 99.51 99.71 99.93 99.98 100.67 100.74 100.87 101.07 101.16 101.24 101.37 101.56 101.65 101.80 102.04 102.30 102.49 102.57 102.81 102.94 103.07 103.28 103.38 103.56 103.67 103.85 104.10 104.26 104.30 104.40 104.54 104.67 104.75 104.78 104.91 104.99 105.06 105.08 105.23 105.38 105.48 105.54 105.64 105.70 105.76 105.86 105.90 105.96 106.06 106.15 106.23 106.27 106.33 106.34 106.51 106.60 106.69 106.81 106.94 107.01 107.13 107.21 107.30 107.41 107.46 107.53 107.65 107.80 107.93 108.08 108.13 108.27 108.35 108.48 108.51 108.54 108.67 108.72 108.84 108.86 108.96 109.02 109.10 109.21 109.26 109.31 109.42 109.47 109.59 109.64 109.78 109.87 109.95 110.06 110.10 110.24 110.32 110.40 110.49 110.59 110.66 110.77 110.86 110.89 110.96 111.02 111.09 111.20 111.24 111.35 111.37 111.43 111.64 111.72 111.81 111.91 112.07 112.12 112.20 112.27 112.54 112.68 112.78 112.82 112.96 113.29 113.52 113.61 114.97 115.04 115.12 115.24 115.59 115.82 115.89 116.16 116.19 116.29 116.34 116.72 116.86 117.06 117.32 117.62 117.78 117.95 118.09 118.46 118.72 118.88 118.92 119.05 119.16 119.20 119.27 119.35 119.44 119.53 119.65 119.80 119.93 119.97 120.07 120.11 120.20 120.30 120.39 120.49 120.69 120.75 120.87 121.03 121.11 121.14 121.26 121.35 121.50 121.60 121.70 121.76 121.86 121.92 122.08 122.14 122.21 122.36 122.45 122.54 122.62 122.77 122.84 123.04 123.07 123.16 123.29 123.46 123.50 123.62 123.71 123.81 123.91 123.98 124.07 124.11 124.24 124.36 124.44 124.52 124.63 124.72 124.83 124.94 125.05 125.14 125.24 125.40 125.49 125.52 125.63 125.67 125.76 125.81 125.96 126.03 126.14 126.20 126.32 126.39 126.51 126.54 126.58 126.60 126.73 126.86 126.90 126.99 127.02 127.09 127.25 127.35 127.46 127.53 127.55 127.66 127.79 127.83 127.85 127.95 128.08 128.16 128.26 128.32 128.36 128.50 128.57 128.66 128.75 128.77 128.89 128.95 129.14 129.21 129.31 129.39 129.43 129.53 129.58 129.70 129.74 129.79 129.91 129.96 130.02 130.20 130.22 130.33 130.47 130.61 130.82 130.86 130.95 131.01 131.11 131.22 131.24 131.33 131.41 131.54 131.62 131.71 131.85 132.01 132.14 132.20 133.06 133.42 135.45 siesta: Fermi energy = -4.068818 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 = -11967.540361 siesta: Eions = 140253.829175 siesta: Ena = 12242.825019 siesta: Ekin = 113875.973782 siesta: Enl = -83828.918802 siesta: DEna = -245.536057 siesta: DUscf = 54.165306 siesta: DUext = 0.056681 siesta: Exc = -19936.360988 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -118091.624332 siesta: Etot = -118091.624234 siesta: FreeEng = -118091.624244 siesta: Final energy (eV): siesta: Band Struct. = -11967.540361 siesta: Kinetic = 113875.973782 siesta: Hartree = 2163633.773276 siesta: Ext. field = 0.056681 siesta: Exch.-corr. = -19936.360988 siesta: Ion-electron =-4427349.548498 siesta: Ion-ion = 2051684.481514 siesta: Ekinion = 0.000000 siesta: Total = -118091.624234 siesta: Atomic forces (eV/Ang): siesta: 1 -0.017040 0.002450 0.014670 siesta: 2 -0.003943 0.005565 -0.003934 siesta: 3 -0.002456 -0.020064 0.035035 siesta: 4 -0.009514 -0.003501 0.009066 siesta: 5 0.001351 0.029212 -0.012396 siesta: 6 0.008376 -0.011560 0.009824 siesta: 7 0.008264 0.012853 -0.020660 siesta: 8 0.015174 -0.014927 -0.019536 siesta: 9 0.012391 -0.025698 -0.001445 siesta: 10 0.007330 0.005319 -0.003410 siesta: 11 -0.005493 0.010028 -0.008041 siesta: 12 -0.039136 -0.015454 -0.012931 siesta: 13 -0.000718 -0.015957 0.007775 siesta: 14 -0.003170 0.020896 -0.031017 siesta: 15 0.021756 0.032389 0.018317 siesta: 16 -0.023678 0.004194 -0.000109 siesta: 17 0.011052 -0.004011 0.006168 siesta: 18 -0.002710 0.008081 -0.006049 siesta: 19 -0.002288 -0.011020 0.008135 siesta: 20 0.019410 0.018658 -0.002606 siesta: 21 -0.003203 -0.006000 0.007223 siesta: 22 -0.011938 -0.004380 -0.012003 siesta: 23 0.001558 0.000629 0.004832 siesta: 24 0.002407 -0.001894 0.011288 siesta: 25 0.006987 -0.010163 0.005137 siesta: 26 0.000784 -0.011955 -0.013104 siesta: 27 0.007888 -0.019079 0.003764 siesta: 28 0.000094 -0.004411 -0.006126 siesta: 29 -0.011258 0.005166 0.009449 siesta: 30 -0.002305 0.000776 0.005566 siesta: 31 -0.002989 0.001431 -0.009277 siesta: 32 0.001048 0.006564 0.013411 siesta: 33 0.001085 -0.009941 0.000992 siesta: 34 -0.000081 -0.001901 0.012414 siesta: 35 0.003774 -0.005291 -0.002797 siesta: 36 0.005482 0.001033 -0.009776 siesta: 37 -0.000890 0.008495 0.018931 siesta: 38 -0.001811 0.014297 0.001605 siesta: 39 -0.017689 0.004888 0.006797 siesta: 40 -0.004015 0.000678 -0.004795 siesta: 41 0.004319 0.002764 -0.005602 siesta: 42 0.006545 0.001472 -0.002354 siesta: 43 -0.004282 0.024291 0.003731 siesta: 44 -0.010797 0.001461 -0.002193 siesta: 45 -0.000331 0.006817 0.002885 siesta: 46 -0.004784 -0.003538 -0.005660 siesta: 47 -0.003344 -0.003830 -0.003450 siesta: 48 0.004995 0.012389 -0.011203 siesta: 49 0.009546 0.054827 -0.901440 siesta: 50 -0.000847 -0.051580 0.347218 siesta: 51 -0.062208 0.291854 0.563949 siesta: 52 -0.032386 -0.115660 0.503732 siesta: 53 0.025060 0.288295 0.574959 siesta: 54 0.033667 -0.118726 0.508286 siesta: 55 0.083179 0.347179 0.912970 siesta: 56 -0.065957 -0.175617 0.460755 siesta: 57 -0.087321 0.347936 0.891237 siesta: 58 0.064443 -0.193876 0.395109 siesta: 59 0.005096 0.259617 0.528428 siesta: 60 -0.003039 -0.326356 1.044952 siesta: 61 -0.004845 0.050149 0.051973 siesta: 62 -0.009015 0.055311 -0.080870 siesta: 63 -0.037321 -0.018773 0.144193 siesta: 64 -0.015440 0.012996 -0.303475 siesta: 65 0.051335 -0.019131 0.156293 siesta: 66 0.033936 0.020773 -0.299211 siesta: 67 0.002709 -0.379989 -0.247433 siesta: 68 -0.001326 0.368953 -0.045164 siesta: 69 0.127321 -0.386583 -0.402611 siesta: 70 0.080966 0.373737 -0.146876 siesta: 71 -0.135897 -0.367173 -0.389563 siesta: 72 -0.076905 0.378424 -0.150875 siesta: 73 0.000502 0.014613 -0.055427 siesta: 74 -0.000643 -0.017488 0.199069 siesta: 75 0.013600 0.020856 -0.071749 siesta: 76 0.015844 0.002304 0.140363 siesta: 77 -0.009365 0.019951 -0.077438 siesta: 78 -0.009759 -0.000895 0.133650 siesta: 79 -0.001777 0.089559 0.100944 siesta: 80 0.000502 -0.086827 0.033436 siesta: 81 -0.003115 0.093378 0.112589 siesta: 82 -0.016880 -0.082954 0.049699 siesta: 83 0.004967 0.092403 0.120292 siesta: 84 0.017921 -0.084968 0.056771 siesta: 85 0.007830 -0.039336 0.094313 siesta: 86 0.019688 0.114347 -0.004756 siesta: 87 -0.002498 -0.031292 0.109617 siesta: 88 -0.003069 0.109580 0.010929 siesta: 89 -0.007465 -0.041352 0.099677 siesta: 90 -0.019585 0.113473 0.000924 siesta: 91 0.008859 -0.050736 -0.174286 siesta: 92 0.005710 0.020174 -0.100320 siesta: 93 0.001074 -0.065729 -0.194564 siesta: 94 0.001032 0.015209 -0.114536 siesta: 95 -0.010696 -0.052303 -0.181245 siesta: 96 -0.007267 0.024730 -0.097464 siesta: 97 0.000359 0.040817 0.150034 siesta: 98 0.000968 0.002372 0.186025 siesta: 99 -0.002423 0.042724 0.154194 siesta: 100 -0.003763 0.002647 0.193505 siesta: 101 0.002655 0.041664 0.154204 siesta: 102 0.004468 0.002098 0.193837 siesta: 103 0.002034 -0.006907 0.052296 siesta: 104 0.002107 -0.030948 0.013318 siesta: 105 0.000973 -0.008527 0.044031 siesta: 106 0.000834 -0.031002 0.009120 siesta: 107 -0.002687 -0.007307 0.045076 siesta: 108 -0.001765 -0.030317 0.012673 siesta: 109 -0.001527 -0.171477 -0.160188 siesta: 110 -0.002894 -0.164027 -0.188553 siesta: 111 0.001375 -0.170471 -0.160388 siesta: 112 0.002901 -0.163450 -0.188250 siesta: 113 -0.000929 -0.169471 -0.162634 siesta: 114 -0.000934 -0.162400 -0.192471 siesta: 115 0.002147 0.046566 -0.210515 siesta: 116 0.000178 0.090671 -0.204309 siesta: 117 -0.002896 0.046257 -0.209438 siesta: 118 -0.002024 0.088851 -0.205229 siesta: 119 0.000432 0.044607 -0.209378 siesta: 120 -0.000019 0.088308 -0.201589 siesta: 121 0.000364 0.073872 -0.344399 siesta: 122 0.000649 0.059134 -0.336242 siesta: 123 0.000006 0.075511 -0.338315 siesta: 124 0.000279 0.059622 -0.332437 siesta: 125 -0.000471 0.073314 -0.352312 siesta: 126 -0.000705 0.057786 -0.347569 siesta: 127 0.000000 -0.028884 -0.205413 siesta: 128 0.000198 -0.031362 -0.207036 siesta: 129 0.000034 -0.029468 -0.210314 siesta: 130 -0.000038 -0.031750 -0.209230 siesta: 131 -0.000019 -0.027758 -0.197113 siesta: 132 -0.000228 -0.029743 -0.195430 siesta: 133 0.027728 0.039784 0.015778 siesta: 134 0.013871 -0.007024 0.009354 siesta: ---------------------------------------- siesta: Tot -0.006394 0.585818 -0.021739 siesta: Stress tensor (static) (eV/Ang**3): siesta: -0.012706 0.000004 0.000052 siesta: 0.000004 -0.010708 -0.000189 siesta: 0.000052 -0.000189 -0.004956 siesta: Cell volume = 5301.144543 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: 0.00010300 0.00007868 Ry/Bohr**3 siesta: 0.00945666 0.00722420 eV/Ang**3 siesta: 15.15140361 11.57457746 kBar (Free)E+ p_basis*V_orbitals = -118037.226708 (Free)Eharris+ p_basis*V_orbitals = -118037.226779 siesta: Electric dipole (a.u.) = 0.000000 -0.000000 -2.435116 siesta: Electric dipole (Debye) = 0.000000 -0.000000 -6.189451 Hirshfeld Net Atomic Populations: Atom # Qatom Species 1 -0.345 O 2 -0.387 O 3 -0.379 O 4 -0.321 O 5 -0.377 O 6 -0.321 O 7 -0.348 O 8 -0.388 O 9 -0.345 O 10 -0.387 O 11 -0.398 O 12 -0.300 O 13 0.425 Zn 14 0.335 Zn 15 0.424 Zn 16 0.336 Zn 17 0.379 Zn 18 0.349 Zn 19 0.351 Zn 20 0.363 Zn 21 0.353 Zn 22 0.363 Zn 23 0.374 Zn 24 0.540 Zn 25 -0.343 O 26 -0.344 O 27 -0.340 O 28 -0.344 O 29 -0.342 O 30 -0.349 O 31 -0.348 O 32 -0.315 O 33 -0.348 O 34 -0.315 O 35 -0.347 O 36 -0.344 O 37 0.324 Zn 38 0.340 Zn 39 0.341 Zn 40 0.340 Zn 41 0.341 Zn 42 0.340 Zn 43 0.353 Zn 44 0.364 Zn 45 0.342 Zn 46 0.375 Zn 47 0.354 Zn 48 0.362 Zn 49 -0.331 O 50 -0.344 O 51 -0.339 O 52 -0.349 O 53 -0.339 O 54 -0.349 O 55 -0.350 O 56 -0.336 O 57 -0.351 O 58 -0.336 O 59 -0.347 O 60 -0.339 O 61 0.330 Zn 62 0.347 Zn 63 0.333 Zn 64 0.333 Zn 65 0.333 Zn 66 0.333 Zn 67 0.344 Zn 68 0.339 Zn 69 0.341 Zn 70 0.340 Zn 71 0.342 Zn 72 0.340 Zn 73 -0.342 O 74 -0.341 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 -0.345 O 82 -0.344 O 83 -0.345 O 84 -0.344 O 85 0.327 Zn 86 0.326 Zn 87 0.327 Zn 88 0.326 Zn 89 0.327 Zn 90 0.327 Zn 91 0.357 Zn 92 0.358 Zn 93 0.357 Zn 94 0.358 Zn 95 0.357 Zn 96 0.358 Zn 97 -0.355 O 98 -0.355 O 99 -0.355 O 100 -0.355 O 101 -0.355 O 102 -0.355 O 103 -0.350 O 104 -0.350 O 105 -0.350 O 106 -0.350 O 107 -0.350 O 108 -0.350 O 109 0.357 Zn 110 0.357 Zn 111 0.357 Zn 112 0.357 Zn 113 0.357 Zn 114 0.357 Zn 115 0.375 Zn 116 0.375 Zn 117 0.375 Zn 118 0.375 Zn 119 0.375 Zn 120 0.375 Zn 121 -0.296 O 122 -0.296 O 123 -0.296 O 124 -0.296 O 125 -0.296 O 126 -0.296 O 127 0.086 H 128 0.086 H 129 0.086 H 130 0.086 H 131 0.086 H 132 0.086 H 133 0.382 Al 134 0.381 Al Voronoi Net Atomic Populations: Atom # Qatom Species 1 -0.424 O 2 -0.462 O 3 -0.454 O 4 -0.394 O 5 -0.451 O 6 -0.395 O 7 -0.426 O 8 -0.463 O 9 -0.425 O 10 -0.463 O 11 -0.472 O 12 -0.362 O 13 0.496 Zn 14 0.408 Zn 15 0.495 Zn 16 0.410 Zn 17 0.448 Zn 18 0.418 Zn 19 0.425 Zn 20 0.439 Zn 21 0.427 Zn 22 0.439 Zn 23 0.447 Zn 24 0.604 Zn 25 -0.419 O 26 -0.419 O 27 -0.416 O 28 -0.419 O 29 -0.417 O 30 -0.424 O 31 -0.421 O 32 -0.390 O 33 -0.422 O 34 -0.391 O 35 -0.421 O 36 -0.421 O 37 0.400 Zn 38 0.413 Zn 39 0.416 Zn 40 0.416 Zn 41 0.417 Zn 42 0.416 Zn 43 0.427 Zn 44 0.438 Zn 45 0.415 Zn 46 0.447 Zn 47 0.429 Zn 48 0.436 Zn 49 -0.401 O 50 -0.416 O 51 -0.409 O 52 -0.423 O 53 -0.412 O 54 -0.423 O 55 -0.422 O 56 -0.406 O 57 -0.425 O 58 -0.406 O 59 -0.417 O 60 -0.410 O 61 0.404 Zn 62 0.418 Zn 63 0.407 Zn 64 0.406 Zn 65 0.408 Zn 66 0.406 Zn 67 0.416 Zn 68 0.412 Zn 69 0.413 Zn 70 0.412 Zn 71 0.414 Zn 72 0.412 Zn 73 -0.414 O 74 -0.413 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 -0.417 O 82 -0.416 O 83 -0.417 O 84 -0.416 O 85 0.397 Zn 86 0.396 Zn 87 0.396 Zn 88 0.395 Zn 89 0.396 Zn 90 0.395 Zn 91 0.431 Zn 92 0.432 Zn 93 0.431 Zn 94 0.431 Zn 95 0.431 Zn 96 0.432 Zn 97 -0.429 O 98 -0.429 O 99 -0.429 O 100 -0.429 O 101 -0.429 O 102 -0.429 O 103 -0.428 O 104 -0.428 O 105 -0.428 O 106 -0.428 O 107 -0.428 O 108 -0.428 O 109 0.427 Zn 110 0.426 Zn 111 0.427 Zn 112 0.426 Zn 113 0.427 Zn 114 0.426 Zn 115 0.449 Zn 116 0.449 Zn 117 0.449 Zn 118 0.449 Zn 119 0.449 Zn 120 0.449 Zn 121 -0.298 O 122 -0.298 O 123 -0.298 O 124 -0.298 O 125 -0.298 O 126 -0.298 O 127 0.062 H 128 0.063 H 129 0.062 H 130 0.063 H 131 0.062 H 132 0.063 H 133 0.505 Al 134 0.504 Al Dipole moment in unit cell = 0.0000 -0.0000 -6.1895 D Electric field for dipole correction = -0.000000 0.000000 0.001711 Ry/Bohr/e * Maximum dynamic memory allocated : Node 0 = 532 MB * Maximum dynamic memory allocated : Node 1 = 531 MB * Maximum dynamic memory allocated : Node 2 = 445 MB * Maximum dynamic memory allocated : Node 3 = 442 MB * Maximum dynamic memory allocated : Node 4 = 523 MB * Maximum dynamic memory allocated : Node 5 = 538 MB * Maximum dynamic memory allocated : Node 6 = 438 MB * Maximum dynamic memory allocated : Node 7 = 438 MB * Maximum dynamic memory allocated : Node 8 = 526 MB * Maximum dynamic memory allocated : Node 9 = 533 MB * Maximum dynamic memory allocated : Node 10 = 437 MB * Maximum dynamic memory allocated : Node 11 = 437 MB * Maximum memory occured during cdiag timer: CPU execution times: timer: Routine Calls Time/call Tot.time % timer: siesta 1 1067736.309 1067736.309 100.00 timer: Setup 1 22.504 22.504 0.00 timer: bands 1 0.012 0.012 0.00 timer: writewave 2 129.103 258.206 0.02 timer: KSV_init 1 0.006 0.006 0.00 timer: IterMD 121 8799.769 1064772.007 99.72 timer: hsparse 121 2.340 283.140 0.03 timer: overlap 121 0.849 102.747 0.01 timer: IterSCF 1967 524.631 1031948.599 96.65 timer: kinefsm 242 0.815 197.163 0.02 timer: nlefsm 242 19.756 4780.872 0.45 timer: DHSCF 2089 111.808 233566.322 21.87 timer: DHSCF1 1 3.212 3.212 0.00 timer: DHSCF2 121 97.277 11770.568 1.10 timer: REORD 21145 0.014 286.568 0.03 timer: POISON 2210 2.777 6136.225 0.57 timer: DHSCF3 2089 102.839 214830.139 20.12 timer: rhoofd 2089 22.739 47500.969 4.45 timer: cellXC 2089 10.718 22389.458 2.10 timer: vmat 2088 39.119 81680.513 7.65 timer: MolMec 242 0.000 0.095 0.00 timer: diagon 1967 393.129 773284.569 72.42 timer: c-eigval 9835 24.256 238555.084 22.34 timer: c-buildHS 9835 0.120 1183.939 0.11 timer: cdiag 19682 30.008 590620.023 55.32 timer: cdiag1 19682 2.130 41923.445 3.93 timer: cdiag2 19682 10.191 200574.608 18.79 timer: cdiag3 19682 16.138 317623.975 29.75 timer: cdiag4 19680 0.757 14894.492 1.39 timer: c-eigvec 9840 35.980 354043.677 33.16 timer: c-buildD 9835 18.373 180702.731 16.92 timer: DHSCF4 121 56.760 6867.964 0.64 timer: dfscf 121 51.771 6264.309 0.59 timer: overfsm 121 0.734 88.807 0.01 timer: pdos 1 2184.844 2184.844 0.20 timer: optical 1 256.023 256.023 0.02 elaps: ELAPSED times: elaps: Routine Calls Time/call Tot.time % elaps: siesta 1 89250.995 89250.995 100.00 elaps: Setup 1 1.885 1.885 0.00 elaps: bands 1 0.002 0.002 0.00 elaps: writewave 2 10.805 21.610 0.02 elaps: KSV_init 1 0.001 0.001 0.00 elaps: IterMD 121 735.566 89003.515 99.72 elaps: hsparse 121 0.206 24.911 0.03 elaps: overlap 121 0.074 8.919 0.01 elaps: IterSCF 1967 43.851 86253.945 96.64 elaps: kinefsm 242 0.071 17.302 0.02 elaps: nlefsm 242 1.827 442.026 0.50 elaps: DHSCF 2089 9.552 19953.158 22.36 elaps: DHSCF1 1 0.278 0.278 0.00 elaps: DHSCF2 121 8.112 981.518 1.10 elaps: REORD 21145 0.001 24.319 0.03 elaps: POISON 2210 0.232 512.578 0.57 elaps: DHSCF3 2089 8.576 17914.241 20.07 elaps: rhoofd 2089 3.755 7844.430 8.79 elaps: cellXC 2089 0.893 1865.963 2.09 elaps: vmat 2088 3.262 6811.412 7.63 elaps: MolMec 242 0.000 0.008 0.00 elaps: diagon 1967 32.804 64525.730 72.30 elaps: c-eigval 9835 2.023 19893.296 22.29 elaps: c-buildHS 9835 0.011 105.637 0.12 elaps: cdiag 19682 2.489 48979.276 54.88 elaps: cdiag1 19682 0.176 3467.372 3.88 elaps: cdiag2 19682 0.850 16722.739 18.74 elaps: cdiag3 19682 1.346 26500.548 29.69 elaps: cdiag4 19680 0.058 1150.764 1.29 elaps: c-eigvec 9840 2.973 29258.303 32.78 elaps: c-buildD 9835 1.551 15252.238 17.09 elaps: DHSCF4 121 8.670 1049.088 1.18 elaps: dfscf 121 7.950 961.929 1.08 elaps: overfsm 121 0.065 7.864 0.01 elaps: pdos 1 203.569 203.569 0.23 elaps: optical 1 0.001 0.001 0.00 >> End of run: 9-MAY-2017 0:15:18