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 23:26:09 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input ************************** Dump of input data file **************************** # Created by GDIS version 0.90.0 # SystemLabel pos-6 NumberOfAtoms 134 NumberOfSpecies 4 %block ChemicalSpeciesLabel 1 8 O 2 30 Zn 3 1 H 4 13 Al %endblock ChemicalSpeciesLabel LatticeConstant 1.0 Ang %block LatticeParameters 9.750300 11.258600 48.291120 90.000000 90.000000 90.000000 %endblock LatticeParameters AtomicCoordinatesFormat Fractional %block AtomicCoordinatesAndAtomicSpecies 0.476701350 0.422049840 0.378238680 1 0.484156080 0.917987310 0.376100190 1 0.980644590 0.171142530 0.379270470 1 0.983963530 0.668137120 0.375568280 1 0.654620770 0.171220200 0.379447040 1 0.651427030 0.668196300 0.375603940 1 0.817705760 0.411021190 0.379558270 1 0.817642600 0.920766380 0.374350960 1 0.158729980 0.422048790 0.378273210 1 0.151292110 0.917856420 0.376092440 1 0.317731650 0.168205060 0.377703090 1 0.317720820 0.662148770 0.379252190 1 0.642733530 0.337983550 0.365756520 2 0.650928680 0.835942440 0.365916110 2 0.992663780 0.338012460 0.365754090 2 0.984443720 0.835959470 0.365948800 2 0.317689330 0.329255220 0.363975670 2 0.317727770 0.830393110 0.367802260 2 0.485066220 0.086624550 0.367833540 2 0.485851330 0.587887210 0.363743730 2 0.150453930 0.086534360 0.367846420 2 0.149606840 0.587883010 0.363755480 2 0.817523350 0.086823340 0.363788100 2 0.817674210 0.579720990 0.367823920 2 0.650344700 0.329644490 0.323490320 1 0.650628140 0.829396940 0.322654140 1 0.985077050 0.329700780 0.323506900 1 0.984780640 0.829514220 0.322708100 1 0.317680580 0.329228790 0.322041750 1 0.317748750 0.827675290 0.323888670 1 0.485183180 0.081425820 0.323693760 1 0.483486900 0.580395610 0.321699340 1 0.150376300 0.081289990 0.323697340 1 0.151995210 0.580344100 0.321726440 1 0.817606080 0.082156530 0.321726470 1 0.817517780 0.578548820 0.323617170 1 0.817720590 0.412329370 0.309467520 2 0.817708960 0.912530840 0.309442760 2 0.150547050 0.412395880 0.309070660 2 0.152170390 0.913068070 0.309790900 2 0.484838120 0.412378100 0.309086940 2 0.483250200 0.913138290 0.309818490 2 0.649647860 0.163193000 0.308562520 2 0.652498330 0.662721980 0.308910270 2 0.317704760 0.161518930 0.308958200 2 0.317695790 0.664229630 0.307805160 2 0.985837910 0.163115520 0.308658620 2 0.982824680 0.662700140 0.309058460 2 0.817704490 0.419798980 0.267388110 1 0.817700470 0.919819950 0.267392690 1 0.151032620 0.419814110 0.267384340 1 0.151019200 0.919798040 0.267385460 1 0.484346810 0.419778650 0.267395050 1 0.484354290 0.919784560 0.267395620 1 0.651061060 0.171190900 0.265980390 1 0.651038450 0.671164670 0.265960330 1 0.984400000 0.171272690 0.266201720 1 0.984390240 0.671284660 0.266164870 1 0.317705920 0.171188890 0.266001450 1 0.317700290 0.671201330 0.266035910 1 0.817856040 0.085850280 0.253184650 2 0.817826260 0.585845360 0.253175970 2 0.484361290 0.085729780 0.253171190 2 0.484338140 0.585735500 0.253171180 2 0.150896310 0.085876630 0.253185980 2 0.150934560 0.585870680 0.253182500 2 0.317702910 0.339052480 0.252875770 2 0.317700800 0.839047060 0.252880410 2 0.984346790 0.338998440 0.252886980 2 0.984343940 0.838983090 0.252889240 2 0.651021270 0.339071820 0.252874490 2 0.651025200 0.839030620 0.252876860 2 0.817736220 0.082919340 0.211979440 1 0.817746190 0.582912810 0.211967330 1 0.484355190 0.082897260 0.211953590 1 0.484330330 0.582905170 0.211951400 1 0.150993150 0.082922070 0.211981310 1 0.151001620 0.582935200 0.211982280 1 0.317685530 0.342555400 0.211081090 1 0.317694600 0.842560000 0.211086500 1 0.984368700 0.342526980 0.211101210 1 0.984365410 0.842535340 0.211097540 1 0.651025840 0.342572510 0.211077180 1 0.651029160 0.842594290 0.211071910 1 0.984368050 0.171605260 0.200473720 2 0.984369240 0.671609230 0.200471000 2 0.317702460 0.171598400 0.200480440 2 0.317702660 0.671607720 0.200478320 2 0.651045760 0.171603040 0.200486090 2 0.651043720 0.671603070 0.200487180 2 0.151025670 0.420949070 0.194802460 2 0.151031920 0.920950830 0.194808590 2 0.817709080 0.420943060 0.194806010 2 0.817709820 0.920957510 0.194805390 2 0.484373660 0.420946670 0.194803580 2 0.484368780 0.920946690 0.194799810 2 0.317691870 0.172583730 0.159722930 1 0.317681350 0.672585460 0.159722260 1 0.984380370 0.172577570 0.159718860 1 0.984376190 0.672582870 0.159717480 1 0.651049470 0.172587790 0.159726140 1 0.651043470 0.672588260 0.159726890 1 0.817700710 0.425537840 0.152232460 1 0.817702910 0.925541680 0.152233210 1 0.484379790 0.425539580 0.152229710 1 0.484376060 0.925541260 0.152229450 1 0.151035180 0.425526430 0.152234130 1 0.151036200 0.925527380 0.152233220 1 0.484376730 0.097741370 0.144925590 2 0.484373220 0.597735110 0.144926460 2 0.151045420 0.097725340 0.144921350 2 0.151040600 0.597722040 0.144920150 2 0.817705750 0.097730970 0.144923680 2 0.817700720 0.597732570 0.144923380 2 0.984370460 0.327804350 0.138931430 2 0.984376800 0.827808360 0.138930040 2 0.651043120 0.327806360 0.138932940 2 0.651045490 0.827809120 0.138934280 2 0.317709750 0.327812420 0.138932900 2 0.317710140 0.827810050 0.138932180 2 0.484377270 0.238240990 0.116194950 1 0.484376580 0.738243180 0.116197030 1 0.817703940 0.238237320 0.116191640 1 0.817698150 0.738239890 0.116190920 1 0.151040930 0.238238060 0.116191850 1 0.151038980 0.738235220 0.116191080 1 0.484379790 0.226575530 0.096195470 3 0.484369990 0.726583530 0.096198500 3 0.817693900 0.226600750 0.096193520 3 0.817686930 0.726605000 0.096192650 3 0.151038190 0.226592390 0.096187990 3 0.151036580 0.726586920 0.096186970 3 0.317664580 0.500928690 0.411026310 4 0.652697796 0.001845277 0.411336530 4 %endblock AtomicCoordinatesAndAtomicSpecies %block kgrid_Monkhorst_Pack # k points 3 0 0 0.000 0 3 0 0.000 0 0 1 0.000 %endblock kgrid_Monkhorst_Pack %block PAO.Basis # Define Basis set O 2 # Species label, number of l-shells n=2 0 2 # n, l, Nzeta 3.653 2.243 1.000 1.000 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 4.574 2.215 1.000 1.000 Zn 2 # Species label, number of l-shells n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 6.847 5.072 1.000 1.000 n=3 2 2 # n, l, Nzeta 3.665 1.547 1.000 1.000 Al 2 n=3 0 2 5.81289 3.04130 1.00000 1.00000 n=3 1 2 P 1 6.44483 5.01313 1.00000 1.00000 %endblock PAO.Basis MeshCutoff 250.0 Ry MaxSCFIterations 300 DM.Tolerance 5.d-4 DM.NumberPulay 10 DM.MixingWeight 0.01 Diag.DivideAndConquer .false. SolutionMethod diagon XC.authors PBE # Echange-correlation XC.functional GGA ################################################### # Simulation Type MD.TypeOfRun CG MD.NumCGsteps 1000 MD.MaxCGDispl 0.1 Ang MD.MaxForceTol 0.04 eV/Ang MD.MaxStressTol 0.001000 GPa MD.VariableCell .false. %block GeometryConstraints position from 49 to 132 %endblock GeometryConstraints SlabDipoleCorrection .true. ######################################### # PRINT OUTPUT DATA ######################################### LongOutput .true. WriteKpoints .true. WriteCoorXmol .true. WriteCoorStep .true. WriteCoorCerius .true. DM.UseSaveDM .true. WriteDenchar .true. COOP.Write .true. ######################################### # PRINT PROPERTIES ######################################### SaveRho .true. SaveDeltaRho .true. SaveTotalPotential .true. SaveElectrostaticPotential .true. SaveIonicCharge .true. SaveTotalCharge .true. ######################################### # PRINT CHARGES ######################################### WriteMullikenPop = 1 WriteHirshfeldPop .true. WriteVoronoiPop .true. Save-Bader-Charge .true. ######################################### # PDOS data ######################################### %block ProjectedDensityOfStates -15.00 10.00 0.1 500 eV %endblock ProjectedDensityOfStates ************************** End of input data file ***************************** reinit: ----------------------------------------------------------------------- reinit: System Name: reinit: ----------------------------------------------------------------------- reinit: System Label: pos-6 reinit: ----------------------------------------------------------------------- initatom: Reading input for the pseudopotentials and atomic orbitals ---------- Species number: 1 Label: O Atomic number: 8 Species number: 2 Label: Zn Atomic number: 30 Species number: 3 Label: H Atomic number: 1 Species number: 4 Label: Al Atomic number: 13 Ground state valence configuration: 2s02 2p04 Reading pseudopotential information in formatted form from O.psf Valence configuration for pseudopotential generation: 2s( 2.00) rc: 1.14 2p( 4.00) rc: 1.14 3d( 0.00) rc: 1.14 4f( 0.00) rc: 1.14 Ground state valence configuration: 4s02 3d10 Reading pseudopotential information in formatted form from Zn.psf Valence configuration for pseudopotential generation: 4s( 2.00) rc: 2.14 4p( 0.00) rc: 2.14 3d(10.00) rc: 2.14 4f( 0.00) rc: 2.14 Ground state valence configuration: 1s01 Reading pseudopotential information in formatted form from H.psf Valence configuration for pseudopotential generation: 1s( 1.00) rc: 1.25 2p( 0.00) rc: 1.25 3d( 0.00) rc: 1.25 4f( 0.00) rc: 1.25 Ground state valence configuration: 3s02 3p01 Reading pseudopotential information in formatted form from Al.psf Pseudopotential generated from a relativistic atomic calculation There are spin-orbit pseudopotentials available Spin-orbit interaction is not included in this calculation Valence configuration for pseudopotential generation: 3s( 2.00) rc: 2.28 3p( 1.00) rc: 2.28 3d( 0.00) rc: 2.28 4f( 0.00) rc: 2.28 For O, standard SIESTA heuristics set lmxkb to 3 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. For Zn, standard SIESTA heuristics set lmxkb to 3 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. Warning: Empty PAO shell. l = 1 Will have a KB projector anyway... For H, standard SIESTA heuristics set lmxkb to 2 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. For Al, standard SIESTA heuristics set lmxkb to 3 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. =============================================================================== O Z= 8 Mass= 16.000 Charge= 0.17977+309 Lmxo=1 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=2 n=1 nzeta=2 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 3.6530 2.2430 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=2 n=1 nzeta=2 polorb=1 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 4.5740 2.2150 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for O (Z = 8) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Total valence charge: 6.00000 xc_check: Exchange-correlation functional: xc_check: GGA Perdew, Burke & Ernzerhof 1996 V l=0 = -2*Zval/r beyond r= 1.1564 V l=1 = -2*Zval/r beyond r= 1.1564 V l=2 = -2*Zval/r beyond r= 1.1564 V l=3 = -2*Zval/r beyond r= 1.1564 All V_l potentials equal beyond r= 1.1278 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 1.1564 VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759 atom: Maximum radius for r*vlocal+2*Zval: 1.18566 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: Kleinman-Bylander projectors: l= 0 rc= 1.343567 el= -1.757700 Ekb= 9.104731 kbcos= 0.329213 l= 1 rc= 1.343567 el= -0.664258 Ekb= -7.968978 kbcos= -0.392603 l= 2 rc= 1.541657 el= 0.002031 Ekb= -1.948684 kbcos= -0.003496 l= 3 rc= 1.641105 el= 0.003153 Ekb= -0.751098 kbcos= -0.000354 KBgen: Total number of Kleinman-Bylander projectors: 16 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 2s izeta = 1 lambda = 1.000000 rc = 3.652725 energy = -1.750303 kinetic = 1.589425 potential(screened) = -3.339728 potential(ionic) = -11.268746 izeta = 2 rmatch = 2.271458 splitnorm = 0.234409 energy = -1.302127 kinetic = 2.819214 potential(screened) = -4.121341 potential(ionic) = -12.815617 SPLIT: Orbitals with angular momentum L= 1 SPLIT: Basis orbitals for state 2p izeta = 1 lambda = 1.000000 rc = 4.574469 energy = -0.657900 kinetic = 4.835051 potential(screened) = -5.492951 potential(ionic) = -13.175958 izeta = 2 rmatch = 2.215368 splitnorm = 0.252799 energy = -0.122017 kinetic = 8.596159 potential(screened) = -8.718177 potential(ionic) = -17.641848 POLgen: Perturbative polarization orbital with L= 2 POLgen: Polarization orbital for state 2p izeta = 1 rc = 4.574469 energy = 2.147042 kinetic = 4.241155 potential(screened) = -2.094113 potential(ionic) = -8.132864 atom: Total number of Sankey-type orbitals: 13 atm_pop: Valence configuration (for local Pseudopot. screening): 2s( 2.00) 2p( 4.00) Vna: chval, zval: 6.00000 6.00000 Vna: Cut-off radius for the neutral-atom potential: 4.574469 atom: _________________________________________________________________________ =============================================================================== Zn Z= 30 Mass= 65.390 Charge= 0.17977+309 Lmxo=2 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=4 n=1 nzeta=2 polorb=1 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 6.8470 5.0720 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=4 L=2 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 3.6650 1.5470 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for Zn (Z = 30) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Total valence charge: 12.00000 xc_check: Exchange-correlation functional: xc_check: GGA Perdew, Burke & Ernzerhof 1996 V l=0 = -2*Zval/r beyond r= 3.0764 V l=1 = -2*Zval/r beyond r= 3.0764 V l=2 = -2*Zval/r beyond r= 3.0764 V l=3 = -2*Zval/r beyond r= 3.0764 All V_l potentials equal beyond r= 2.1144 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 3.0764 Using large-core scheme for Vlocal atom: Estimated core radius 3.07645 atom: Including non-local core corrections could be a good idea atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.35777 atom: Maximum radius for r*vlocal+2*Zval: 3.11515 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: Kleinman-Bylander projectors: l= 0 rc= 2.195182 el= -0.428170 Ekb= 3.641528 kbcos= 0.209834 l= 1 rc= 2.195182 el= -0.085221 Ekb= 1.185033 kbcos= 0.193783 l= 2 rc= 2.167912 el= -0.776629 Ekb=-16.402020 kbcos= -0.773612 l= 3 rc= 2.195182 el= 0.003130 Ekb= -1.611899 kbcos= -0.007520 KBgen: Total number of Kleinman-Bylander projectors: 16 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 4s izeta = 1 lambda = 1.000000 rc = 6.846865 energy = -0.421513 kinetic = 0.364327 potential(screened) = -0.785840 potential(ionic) = -10.198130 izeta = 2 rmatch = 5.072261 splitnorm = 0.250691 energy = -0.300715 kinetic = 0.698757 potential(screened) = -0.999473 potential(ionic) = -11.519293 SPLIT: Orbitals with angular momentum L= 2 SPLIT: Basis orbitals for state 3d izeta = 1 lambda = 1.000000 rc = 3.664824 energy = -0.769709 kinetic = 11.344692 potential(screened) = -12.114401 potential(ionic) = -29.325261 izeta = 2 rmatch = 1.566353 splitnorm = 0.239282 energy = 0.782278 kinetic = 17.889091 potential(screened) = -17.106813 potential(ionic) = -35.977884 POLgen: Perturbative polarization orbital with L= 1 POLgen: Polarization orbital for state 4s izeta = 1 rc = 6.846865 energy = -0.028511 kinetic = 0.688555 potential(screened) = -0.717066 potential(ionic) = -9.212158 atom: Total number of Sankey-type orbitals: 15 atm_pop: Valence configuration (for local Pseudopot. screening): 4s( 2.00) 4p( 0.00) 3d(10.00) Vna: chval, zval: 12.00000 12.00000 Vna: Cut-off radius for the neutral-atom potential: 6.846865 atom: _________________________________________________________________________ =============================================================================== H Z= 1 Mass= 1.0100 Charge= 0.17977+309 Lmxo=0 Lmxkb= 2 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=1 n=1 nzeta=2 polorb=1 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 0.0000 0.0000 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for H (Z = 1) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Total valence charge: 1.00000 xc_check: Exchange-correlation functional: xc_check: GGA Perdew, Burke & Ernzerhof 1996 V l=0 = -2*Zval/r beyond r= 1.2343 V l=1 = -2*Zval/r beyond r= 1.2189 V l=2 = -2*Zval/r beyond r= 1.2189 All V_l potentials equal beyond r= 1.2343 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 1.2343 VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251 atom: Maximum radius for r*vlocal+2*Zval: 1.21892 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 KBgen: Kleinman-Bylander projectors: l= 0 rc= 1.364359 el= -0.477200 Ekb= -2.021939 kbcos= -0.344793 l= 1 rc= 1.434438 el= 0.001076 Ekb= -0.443447 kbcos= -0.022843 l= 2 rc= 1.470814 el= 0.002010 Ekb= -0.140544 kbcos= -0.002863 KBgen: Total number of Kleinman-Bylander projectors: 9 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 1s SPLIT: PAO cut-off radius determined from an SPLIT: energy shift= 0.020000 Ry izeta = 1 lambda = 1.000000 rc = 4.708991 energy = -0.457754 kinetic = 0.981121 potential(screened) = -1.438875 potential(ionic) = -1.967271 izeta = 2 rmatch = 3.759707 splitnorm = 0.150000 energy = -0.338992 kinetic = 1.585719 potential(screened) = -1.924710 potential(ionic) = -2.475126 POLgen: Perturbative polarization orbital with L= 1 POLgen: Polarization orbital for state 1s izeta = 1 rc = 4.708991 energy = 0.764908 kinetic = 1.475831 potential(screened) = -0.710923 potential(ionic) = -1.203369 atom: Total number of Sankey-type orbitals: 5 atm_pop: Valence configuration (for local Pseudopot. screening): 1s( 1.00) Vna: chval, zval: 1.00000 1.00000 Vna: Cut-off radius for the neutral-atom potential: 4.708991 atom: _________________________________________________________________________ =============================================================================== Al Z= 13 Mass= 26.980 Charge= 0.17977+309 Lmxo=1 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 5.8129 3.0413 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=1 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 6.4448 5.0131 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for Al (Z = 13) read_vps: Pseudopotential generation method: read_vps: ATM 3.2.2 Troullier-Martins Total valence charge: 3.00000 read_vps: Pseudopotential includes a core correction: read_vps: Pseudo-core for xc-correction xc_check: Exchange-correlation functional: xc_check: GGA Perdew, Burke & Ernzerhof 1996 V l=0 = -2*Zval/r beyond r= 2.4534 V l=1 = -2*Zval/r beyond r= 2.4229 V l=2 = -2*Zval/r beyond r= 2.4229 V l=3 = -2*Zval/r beyond r= 2.4229 All V_l potentials equal beyond r= 2.2478 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 2.4534 VLOCAL1: 99.0% of the norm of Vloc inside 8.591 Ry VLOCAL1: 99.9% of the norm of Vloc inside 19.579 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.67776 atom: Maximum radius for r*vlocal+2*Zval: 2.30474 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: Kleinman-Bylander projectors: l= 0 rc= 2.677757 el= -0.569464 Ekb= 3.981824 kbcos= 0.292046 l= 1 rc= 2.745549 el= -0.199425 Ekb= 1.608990 kbcos= 0.255417 l= 2 rc= 2.886326 el= 0.001961 Ekb= -1.154048 kbcos= -0.055097 l= 3 rc= 3.111140 el= 0.003052 Ekb= -0.339449 kbcos= -0.007888 KBgen: Total number of Kleinman-Bylander projectors: 16 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 3s izeta = 1 lambda = 1.000000 rc = 5.812541 energy = -0.554173 kinetic = 0.409002 potential(screened) = -0.963175 potential(ionic) = -2.405428 izeta = 2 rmatch = 3.034321 splitnorm = 0.891294 energy = 3.817364 kinetic = 4.676562 potential(screened) = -0.859199 potential(ionic) = -2.231100 SPLIT: Orbitals with angular momentum L= 1 SPLIT: Basis orbitals for state 3p izeta = 1 lambda = 1.000000 rc = 6.423871 energy = -0.162864 kinetic = 0.675764 potential(screened) = -0.838628 potential(ionic) = -2.200402 izeta = 2 rmatch = 5.002874 splitnorm = 0.266355 energy = -0.011336 kinetic = 1.103145 potential(screened) = -1.114481 potential(ionic) = -2.589707 POLgen: Perturbative polarization orbital with L= 2 POLgen: Polarization orbital for state 3p izeta = 1 rc = 6.423871 energy = 0.396031 kinetic = 1.061177 potential(screened) = -0.665146 potential(ionic) = -1.955564 atom: Total number of Sankey-type orbitals: 13 atm_pop: Valence configuration (for local Pseudopot. screening): 3s( 2.00) 3p( 1.00) Vna: chval, zval: 3.00000 3.00000 Vna: Cut-off radius for the neutral-atom potential: 6.423871 comcore: Pseudo-core radius Rcore= 3.395648 atom: _________________________________________________________________________ prinput: Basis input ---------------------------------------------------------- PAO.BasisType split %block ChemicalSpeciesLabel 1 8 O # Species index, atomic number, species label 2 30 Zn # Species index, atomic number, species label 3 1 H # Species index, atomic number, species label 4 13 Al # Species index, atomic number, species label %endblock ChemicalSpeciesLabel %block PAO.Basis # Define Basis set O 2 # Species label, number of l-shells n=2 0 2 # n, l, Nzeta 3.653 2.271 1.000 1.000 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 4.574 2.215 1.000 1.000 Zn 2 # Species label, number of l-shells n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 6.847 5.072 1.000 1.000 n=3 2 2 # n, l, Nzeta 3.665 1.566 1.000 1.000 H 1 # Species label, number of l-shells n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 4.709 3.760 1.000 1.000 Al 2 # Species label, number of l-shells n=3 0 2 # n, l, Nzeta 5.813 3.034 1.000 1.000 n=3 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 6.424 5.003 1.000 1.000 %endblock PAO.Basis prinput: ---------------------------------------------------------------------- coor: Atomic-coordinates input format = Fractional siesta: Atomic coordinates (Bohr) and species siesta: 8.78341 8.97940 34.51694 1 1 siesta: 8.92077 19.53080 34.32179 1 2 siesta: 18.06877 3.64117 34.61110 1 3 siesta: 18.12993 14.21507 34.27324 1 4 siesta: 12.06165 3.64283 34.62721 1 5 siesta: 12.00281 14.21633 34.27650 1 6 siesta: 15.06656 8.74475 34.63736 1 7 siesta: 15.06540 19.58993 34.16216 1 8 siesta: 2.92466 8.97937 34.52009 1 9 siesta: 2.78762 19.52802 34.32108 1 10 siesta: 5.85433 3.57868 34.46806 1 11 siesta: 5.85413 14.08766 34.60943 1 12 siesta: 11.84262 7.19083 33.37785 2 13 siesta: 11.99362 17.78524 33.39242 2 14 siesta: 18.29023 7.19144 33.37763 2 15 siesta: 18.13877 17.78561 33.39540 2 16 siesta: 5.85355 7.00513 33.21534 2 17 siesta: 5.85426 17.66718 33.56454 2 18 siesta: 8.93754 1.84300 33.56740 2 19 siesta: 8.95201 12.50770 33.19417 2 20 siesta: 2.77217 1.84108 33.56857 2 21 siesta: 2.75657 12.50761 33.19524 2 22 siesta: 15.06320 1.84723 33.19822 2 23 siesta: 15.06598 12.33396 33.56652 2 24 siesta: 11.98286 7.01341 29.52077 1 25 siesta: 11.98809 17.64598 29.44446 1 26 siesta: 18.15044 7.01461 29.52228 1 27 siesta: 18.14498 17.64848 29.44938 1 28 siesta: 5.85339 7.00457 29.38857 1 29 siesta: 5.85465 17.60935 29.55712 1 30 siesta: 8.93970 1.73239 29.53933 1 31 siesta: 8.90844 12.34831 29.35733 1 32 siesta: 2.77074 1.72950 29.53966 1 33 siesta: 2.80057 12.34721 29.35980 1 34 siesta: 15.06472 1.74794 29.35980 1 35 siesta: 15.06310 12.30902 29.53234 1 36 siesta: 15.06683 8.77259 28.24109 2 37 siesta: 15.06662 19.41471 28.23883 2 38 siesta: 2.77389 8.77400 28.20487 2 39 siesta: 2.80380 19.42614 28.27060 2 40 siesta: 8.93334 8.77362 28.20636 2 41 siesta: 8.90408 19.42764 28.27311 2 42 siesta: 11.97002 3.47204 28.15850 2 43 siesta: 12.02255 14.09986 28.19023 2 44 siesta: 5.85384 3.43642 28.19461 2 45 siesta: 5.85367 14.13194 28.08938 2 46 siesta: 18.16446 3.47039 28.16727 2 47 siesta: 18.10894 14.09940 28.20376 2 48 siesta: 15.06654 8.93151 24.40104 1 49 siesta: 15.06646 19.56979 24.40146 1 50 siesta: 2.78284 8.93183 24.40070 1 51 siesta: 2.78259 19.56933 24.40080 1 52 siesta: 8.92429 8.93108 24.40168 1 53 siesta: 8.92442 19.56904 24.40173 1 54 siesta: 11.99606 3.64220 24.27258 1 55 siesta: 11.99565 14.27948 24.27075 1 56 siesta: 18.13797 3.64394 24.29278 1 57 siesta: 18.13779 14.28204 24.28941 1 58 siesta: 5.85386 3.64216 24.27450 1 59 siesta: 5.85376 14.28026 24.27765 1 60 siesta: 15.06933 1.82652 23.10488 2 61 siesta: 15.06878 12.46426 23.10409 2 62 siesta: 8.92455 1.82396 23.10365 2 63 siesta: 8.92413 12.46192 23.10365 2 64 siesta: 2.78033 1.82708 23.10500 2 65 siesta: 2.78103 12.46480 23.10468 2 66 siesta: 5.85380 7.21357 23.07669 2 67 siesta: 5.85377 17.85130 23.07711 2 68 siesta: 18.13699 7.21242 23.07771 2 69 siesta: 18.13693 17.84993 23.07792 2 70 siesta: 11.99533 7.21398 23.07657 2 71 siesta: 11.99540 17.85095 23.07679 2 72 siesta: 15.06712 1.76417 19.34461 1 73 siesta: 15.06730 12.40187 19.34351 1 74 siesta: 8.92444 1.76370 19.34225 1 75 siesta: 8.92398 12.40170 19.34205 1 76 siesta: 2.78211 1.76422 19.34478 1 77 siesta: 2.78227 12.40234 19.34487 1 78 siesta: 5.85348 7.28810 19.26263 1 79 siesta: 5.85365 17.92604 19.26313 1 80 siesta: 18.13739 7.28749 19.26447 1 81 siesta: 18.13733 17.92551 19.26413 1 82 siesta: 11.99541 7.28846 19.26228 1 83 siesta: 11.99548 17.92677 19.26180 1 84 siesta: 18.13738 3.65102 18.29464 2 85 siesta: 18.13740 14.28894 18.29439 2 86 siesta: 5.85380 3.65087 18.29525 2 87 siesta: 5.85380 14.28891 18.29506 2 88 siesta: 11.99578 3.65097 18.29576 2 89 siesta: 11.99574 14.28881 18.29586 2 90 siesta: 2.78271 8.95598 17.77709 2 91 siesta: 2.78282 19.59385 17.77765 2 92 siesta: 15.06662 8.95585 17.77742 2 93 siesta: 15.06663 19.59400 17.77736 2 94 siesta: 8.92478 8.95593 17.77720 2 95 siesta: 8.92469 19.59377 17.77685 2 96 siesta: 5.85360 3.67184 14.57584 1 97 siesta: 5.85341 14.30971 14.57578 1 98 siesta: 18.13761 3.67170 14.57547 1 99 siesta: 18.13753 14.30966 14.57534 1 100 siesta: 11.99585 3.67192 14.57613 1 101 siesta: 11.99574 14.30977 14.57620 1 102 siesta: 15.06647 9.05361 13.89228 1 103 siesta: 15.06651 19.69153 13.89235 1 104 siesta: 8.92489 9.05364 13.89203 1 105 siesta: 8.92482 19.69152 13.89201 1 106 siesta: 2.78288 9.05336 13.89243 1 107 siesta: 2.78290 19.69122 13.89235 1 108 siesta: 8.92484 2.07951 13.22548 2 109 siesta: 8.92477 12.71722 13.22556 2 110 siesta: 2.78307 2.07917 13.22509 2 111 siesta: 2.78298 12.71694 13.22498 2 112 siesta: 15.06656 2.07929 13.22530 2 113 siesta: 15.06647 12.71717 13.22528 2 114 siesta: 18.13742 6.97426 12.67847 2 115 siesta: 18.13754 17.61218 12.67834 2 116 siesta: 11.99573 6.97430 12.67861 2 117 siesta: 11.99578 17.61220 12.67873 2 118 siesta: 5.85393 6.97443 12.67860 2 119 siesta: 5.85394 17.61222 12.67854 2 120 siesta: 8.92485 5.06874 10.60361 1 121 siesta: 8.92483 15.70662 10.60380 1 122 siesta: 15.06653 5.06866 10.60330 1 123 siesta: 15.06642 15.70655 10.60324 1 124 siesta: 2.78299 5.06868 10.60332 1 125 siesta: 2.78295 15.70646 10.60325 1 126 siesta: 8.92489 4.82055 8.77851 3 127 siesta: 8.92471 15.45856 8.77879 3 128 siesta: 15.06634 4.82108 8.77833 3 129 siesta: 15.06621 15.45901 8.77826 3 130 siesta: 2.78294 4.82091 8.77783 3 131 siesta: 2.78291 15.45863 8.77774 3 132 siesta: 5.85310 10.65760 37.50904 4 133 siesta: 12.02622 0.03926 37.53735 4 134 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): 0.47670135 0.42204984 0.37823868 1 1 O 0.48415608 0.91798731 0.37610019 1 2 O 0.98064459 0.17114253 0.37927047 1 3 O 0.98396353 0.66813712 0.37556828 1 4 O 0.65462077 0.17122020 0.37944704 1 5 O 0.65142703 0.66819630 0.37560394 1 6 O 0.81770576 0.41102119 0.37955827 1 7 O 0.81764260 0.92076638 0.37435096 1 8 O 0.15872998 0.42204879 0.37827321 1 9 O 0.15129211 0.91785642 0.37609244 1 10 O 0.31773165 0.16820506 0.37770309 1 11 O 0.31772082 0.66214877 0.37925219 1 12 O 0.64273353 0.33798355 0.36575652 2 13 Zn 0.65092868 0.83594244 0.36591611 2 14 Zn 0.99266378 0.33801246 0.36575409 2 15 Zn 0.98444372 0.83595947 0.36594880 2 16 Zn 0.31768933 0.32925522 0.36397567 2 17 Zn 0.31772777 0.83039311 0.36780226 2 18 Zn 0.48506622 0.08662455 0.36783354 2 19 Zn 0.48585133 0.58788721 0.36374373 2 20 Zn 0.15045393 0.08653436 0.36784642 2 21 Zn 0.14960684 0.58788301 0.36375548 2 22 Zn 0.81752335 0.08682334 0.36378810 2 23 Zn 0.81767421 0.57972099 0.36782392 2 24 Zn 0.65034470 0.32964449 0.32349032 1 25 O 0.65062814 0.82939694 0.32265414 1 26 O 0.98507705 0.32970078 0.32350690 1 27 O 0.98478064 0.82951422 0.32270810 1 28 O 0.31768058 0.32922879 0.32204175 1 29 O 0.31774875 0.82767529 0.32388867 1 30 O 0.48518318 0.08142582 0.32369376 1 31 O 0.48348690 0.58039561 0.32169934 1 32 O 0.15037630 0.08128999 0.32369734 1 33 O 0.15199521 0.58034410 0.32172644 1 34 O 0.81760608 0.08215653 0.32172647 1 35 O 0.81751778 0.57854882 0.32361717 1 36 O 0.81772059 0.41232937 0.30946752 2 37 Zn 0.81770896 0.91253084 0.30944276 2 38 Zn 0.15054705 0.41239588 0.30907066 2 39 Zn 0.15217039 0.91306807 0.30979090 2 40 Zn 0.48483812 0.41237810 0.30908694 2 41 Zn 0.48325020 0.91313829 0.30981849 2 42 Zn 0.64964786 0.16319300 0.30856252 2 43 Zn 0.65249833 0.66272198 0.30891027 2 44 Zn 0.31770476 0.16151893 0.30895820 2 45 Zn 0.31769579 0.66422963 0.30780516 2 46 Zn 0.98583791 0.16311552 0.30865862 2 47 Zn 0.98282468 0.66270014 0.30905846 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31766458 0.50092869 0.41102631 4 133 Al 0.65269780 0.00184528 0.41133653 4 134 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 = 169 MB stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -12406.385641 siesta: Eions = 140253.829175 siesta: Ena = 12254.710150 siesta: Ekin = 113551.390822 siesta: Enl = -83703.932615 siesta: DEna = -0.003025 siesta: DUscf = 0.000000 siesta: DUext = 0.000000 siesta: Exc = -19883.311640 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -118178.233814 siesta: Etot = -118034.975483 siesta: FreeEng = -118034.975483 siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118178.2338 -118034.9755 -118034.9755 1.8814 -5.9191 timer: Routine,Calls,Time,% = IterSCF 1 733.729 93.93 elaps: Routine,Calls,Wall,% = IterSCF 1 61.612 94.23 Dipole moment in unit cell = 0.0000 0.0000 27.5896 D Electric field for dipole correction = 0.000000 -0.000000 -0.007626 Ry/Bohr/e siesta: 2 -118788.3490 -117886.8224 -117886.8224 26.5755 3.8308 Dipole moment in unit cell = 0.0000 0.0000 0.8415 D Electric field for dipole correction = 0.000000 -0.000000 -0.000233 Ry/Bohr/e siesta: 3 -118133.5276 -118044.9160 -118045.0565 1.6932 -5.6935 Dipole moment in unit cell = 0.0000 0.0000 1.7625 D Electric field for dipole correction = 0.000000 -0.000000 -0.000487 Ry/Bohr/e siesta: 4 -118091.2330 -118050.8867 -118050.9394 1.2431 -3.9232 Dipole moment in unit cell = 0.0000 0.0000 2.2827 D Electric field for dipole correction = 0.000000 -0.000000 -0.000631 Ry/Bohr/e siesta: 5 -118109.4032 -118040.9900 -118041.0584 1.2141 -2.3305 Dipole moment in unit cell = 0.0000 0.0000 1.9718 D Electric field for dipole correction = 0.000000 -0.000000 -0.000545 Ry/Bohr/e siesta: 6 -118109.6422 -118040.1714 -118040.2564 0.8642 -2.3369 Dipole moment in unit cell = 0.0000 0.0000 0.4943 D Electric field for dipole correction = 0.000000 -0.000000 -0.000137 Ry/Bohr/e siesta: 7 -118105.4629 -118039.9126 -118040.0310 0.7845 -2.7505 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: 8 -118104.4662 -118038.0139 -118038.1040 1.2110 -3.1840 Dipole moment in unit cell = 0.0000 -0.0000 -4.3365 D Electric field for dipole correction = 0.000000 0.000000 0.001199 Ry/Bohr/e siesta: 9 -118100.8532 -118038.0554 -118038.0972 1.3152 -3.7375 Dipole moment in unit cell = 0.0000 -0.0000 -11.1229 D Electric field for dipole correction = 0.000000 0.000000 0.003074 Ry/Bohr/e siesta: 10 -118108.0817 -118036.5229 -118036.5838 0.9291 -4.6072 Dipole moment in unit cell = 0.0000 -0.0000 -11.9717 D Electric field for dipole correction = 0.000000 0.000000 0.003309 Ry/Bohr/e siesta: 11 -118112.8913 -118034.1715 -118034.1907 0.9346 -4.6372 Dipole moment in unit cell = 0.0000 -0.0000 -8.9536 D Electric field for dipole correction = 0.000000 0.000000 0.002475 Ry/Bohr/e siesta: 12 -118103.7308 -118038.8235 -118038.8515 0.9126 -5.2919 Dipole moment in unit cell = 0.0000 -0.0000 -2.9246 D Electric field for dipole correction = 0.000000 0.000000 0.000808 Ry/Bohr/e siesta: 13 -118092.7642 -118043.0800 -118043.0820 0.7280 -4.9356 Dipole moment in unit cell = 0.0000 -0.0000 -2.6334 D Electric field for dipole correction = 0.000000 0.000000 0.000728 Ry/Bohr/e siesta: 14 -118091.6409 -118043.3824 -118043.4341 0.7500 -4.9422 Dipole moment in unit cell = 0.0000 -0.0000 -2.5971 D Electric field for dipole correction = 0.000000 0.000000 0.000718 Ry/Bohr/e siesta: 15 -118091.5519 -118043.2752 -118043.3439 0.7576 -4.9251 Dipole moment in unit cell = 0.0000 -0.0000 -2.8163 D Electric field for dipole correction = 0.000000 0.000000 0.000778 Ry/Bohr/e siesta: 16 -118091.5521 -118043.6413 -118043.6992 0.7349 -4.9740 Dipole moment in unit cell = 0.0000 -0.0000 -4.0153 D Electric field for dipole correction = 0.000000 0.000000 0.001110 Ry/Bohr/e siesta: 17 -118089.3111 -118044.4232 -118044.5002 0.7113 -5.0680 Dipole moment in unit cell = 0.0000 -0.0000 -6.1980 D Electric field for dipole correction = 0.000000 0.000000 0.001713 Ry/Bohr/e siesta: 18 -118087.8892 -118045.2480 -118045.2868 0.4707 -5.1764 Dipole moment in unit cell = 0.0000 -0.0000 -5.3732 D Electric field for dipole correction = 0.000000 0.000000 0.001485 Ry/Bohr/e siesta: 19 -118085.7597 -118046.0485 -118046.0703 0.6112 -5.1006 Dipole moment in unit cell = 0.0000 -0.0000 -5.5015 D Electric field for dipole correction = 0.000000 0.000000 0.001521 Ry/Bohr/e siesta: 20 -118085.8266 -118046.1295 -118046.1836 0.5465 -5.1208 Dipole moment in unit cell = 0.0000 -0.0000 -6.1230 D Electric field for dipole correction = 0.000000 0.000000 0.001692 Ry/Bohr/e siesta: 21 -118085.8227 -118046.6161 -118046.6729 0.4650 -5.1625 Dipole moment in unit cell = 0.0000 -0.0000 -6.8234 D Electric field for dipole correction = 0.000000 0.000000 0.001886 Ry/Bohr/e siesta: 22 -118085.0011 -118048.3615 -118048.4202 0.6686 -5.1991 Dipole moment in unit cell = 0.0000 -0.0000 -7.0283 D Electric field for dipole correction = 0.000000 0.000000 0.001943 Ry/Bohr/e siesta: 23 -118084.4729 -118049.1189 -118049.1891 0.7463 -5.1049 Dipole moment in unit cell = 0.0000 -0.0000 -6.6270 D Electric field for dipole correction = 0.000000 0.000000 0.001832 Ry/Bohr/e siesta: 24 -118084.4378 -118048.7619 -118048.8325 0.7277 -5.1281 Dipole moment in unit cell = 0.0000 -0.0000 -6.8155 D Electric field for dipole correction = 0.000000 0.000000 0.001884 Ry/Bohr/e siesta: 25 -118084.3189 -118049.2888 -118049.3541 0.6841 -5.1275 Dipole moment in unit cell = 0.0000 -0.0000 -6.7346 D Electric field for dipole correction = 0.000000 0.000000 0.001861 Ry/Bohr/e siesta: 26 -118083.9040 -118051.0474 -118051.1162 0.4674 -5.0939 Dipole moment in unit cell = 0.0000 -0.0000 -7.1618 D Electric field for dipole correction = 0.000000 0.000000 0.001980 Ry/Bohr/e siesta: 27 -118083.7130 -118053.5524 -118053.6189 0.8663 -4.7605 Dipole moment in unit cell = 0.0000 -0.0000 -7.1374 D Electric field for dipole correction = 0.000000 0.000000 0.001973 Ry/Bohr/e siesta: 28 -118083.6766 -118053.4330 -118053.4823 0.7722 -4.7804 Dipole moment in unit cell = 0.0000 -0.0000 -7.1598 D Electric field for dipole correction = 0.000000 0.000000 0.001979 Ry/Bohr/e siesta: 29 -118083.5879 -118053.5306 -118053.5821 0.7863 -4.7386 Dipole moment in unit cell = 0.0000 -0.0000 -6.9512 D Electric field for dipole correction = 0.000000 0.000000 0.001921 Ry/Bohr/e siesta: 30 -118083.1563 -118053.7674 -118053.8234 0.7766 -4.8745 Dipole moment in unit cell = 0.0000 -0.0000 -6.6006 D Electric field for dipole correction = 0.000000 0.000000 0.001824 Ry/Bohr/e siesta: 31 -118082.8411 -118053.9782 -118054.0410 0.5694 -5.0422 Dipole moment in unit cell = 0.0000 -0.0000 -6.4920 D Electric field for dipole correction = 0.000000 0.000000 0.001794 Ry/Bohr/e siesta: 32 -118082.5995 -118056.7739 -118056.8429 0.6697 -4.9549 Dipole moment in unit cell = 0.0000 -0.0000 -6.5516 D Electric field for dipole correction = 0.000000 0.000000 0.001811 Ry/Bohr/e siesta: 33 -118082.5355 -118057.2361 -118057.2960 0.5796 -4.9593 Dipole moment in unit cell = 0.0000 -0.0000 -6.9236 D Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e siesta: 34 -118082.4186 -118057.4375 -118057.5018 0.4189 -4.8869 Dipole moment in unit cell = 0.0000 -0.0000 -7.3192 D Electric field for dipole correction = 0.000000 0.000000 0.002023 Ry/Bohr/e siesta: 35 -118082.3578 -118057.1105 -118057.1796 0.3620 -4.8363 Dipole moment in unit cell = 0.0000 -0.0000 -6.5778 D Electric field for dipole correction = 0.000000 0.000000 0.001818 Ry/Bohr/e siesta: 36 -118082.5582 -118056.1335 -118056.1930 0.3966 -5.0020 Dipole moment in unit cell = 0.0000 -0.0000 -6.7035 D Electric field for dipole correction = 0.000000 0.000000 0.001853 Ry/Bohr/e siesta: 37 -118082.3705 -118056.5575 -118056.6197 0.4616 -4.9423 Dipole moment in unit cell = 0.0000 -0.0000 -6.5114 D Electric field for dipole correction = 0.000000 0.000000 0.001800 Ry/Bohr/e siesta: 38 -118082.6333 -118056.1033 -118056.1662 0.3847 -5.0262 Dipole moment in unit cell = 0.0000 -0.0000 -6.9093 D Electric field for dipole correction = 0.000000 0.000000 0.001910 Ry/Bohr/e siesta: 39 -118082.4413 -118056.3812 -118056.4439 0.3758 -4.9205 Dipole moment in unit cell = 0.0000 -0.0000 -6.1930 D Electric field for dipole correction = 0.000000 0.000000 0.001712 Ry/Bohr/e siesta: 40 -118082.3574 -118057.5652 -118057.6261 0.3674 -5.0069 Dipole moment in unit cell = 0.0000 -0.0000 -5.5525 D Electric field for dipole correction = 0.000000 0.000000 0.001535 Ry/Bohr/e siesta: 41 -118082.1612 -118059.1295 -118059.1913 0.3887 -5.0557 Dipole moment in unit cell = 0.0000 -0.0000 -5.5754 D Electric field for dipole correction = 0.000000 0.000000 0.001541 Ry/Bohr/e siesta: 42 -118082.1028 -118059.2622 -118059.3589 0.3517 -5.0412 Dipole moment in unit cell = 0.0000 -0.0000 -5.6749 D Electric field for dipole correction = 0.000000 0.000000 0.001569 Ry/Bohr/e siesta: 43 -118082.1580 -118059.2330 -118059.3358 0.3526 -5.0357 Dipole moment in unit cell = 0.0000 -0.0000 -5.5640 D Electric field for dipole correction = 0.000000 0.000000 0.001538 Ry/Bohr/e siesta: 44 -118082.1597 -118060.4310 -118060.5213 0.3415 -5.0334 Dipole moment in unit cell = 0.0000 -0.0000 -5.5042 D Electric field for dipole correction = 0.000000 0.000000 0.001521 Ry/Bohr/e siesta: 45 -118082.1155 -118060.9740 -118061.0650 0.3344 -5.0312 Dipole moment in unit cell = 0.0000 -0.0000 -5.9826 D Electric field for dipole correction = 0.000000 0.000000 0.001654 Ry/Bohr/e siesta: 46 -118081.9700 -118061.7495 -118061.8398 0.3150 -4.9447 Dipole moment in unit cell = 0.0000 -0.0000 -5.5670 D Electric field for dipole correction = 0.000000 0.000000 0.001539 Ry/Bohr/e siesta: 47 -118081.9936 -118062.3427 -118062.4218 0.3106 -4.9999 Dipole moment in unit cell = 0.0000 -0.0000 -5.3116 D Electric field for dipole correction = 0.000000 0.000000 0.001468 Ry/Bohr/e siesta: 48 -118081.9816 -118063.2974 -118063.3829 0.3028 -5.0446 Dipole moment in unit cell = 0.0000 -0.0000 -5.4835 D Electric field for dipole correction = 0.000000 0.000000 0.001516 Ry/Bohr/e siesta: 49 -118081.8946 -118063.6270 -118063.7222 0.2968 -5.0217 Dipole moment in unit cell = 0.0000 -0.0000 -4.8545 D Electric field for dipole correction = 0.000000 0.000000 0.001342 Ry/Bohr/e siesta: 50 -118081.9979 -118064.3966 -118064.4887 0.3016 -5.0916 Dipole moment in unit cell = 0.0000 -0.0000 -4.8537 D Electric field for dipole correction = 0.000000 0.000000 0.001342 Ry/Bohr/e siesta: 51 -118081.9997 -118064.3828 -118064.5040 0.3038 -5.0915 Dipole moment in unit cell = 0.0000 -0.0000 -5.1964 D Electric field for dipole correction = 0.000000 0.000000 0.001436 Ry/Bohr/e siesta: 52 -118081.8492 -118064.4343 -118064.5556 0.2931 -5.0492 Dipole moment in unit cell = 0.0000 -0.0000 -5.2456 D Electric field for dipole correction = 0.000000 0.000000 0.001450 Ry/Bohr/e siesta: 53 -118081.8563 -118064.3702 -118064.4790 0.2896 -5.0458 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: 54 -118081.8553 -118064.0815 -118064.1878 0.2924 -5.0520 Dipole moment in unit cell = 0.0000 -0.0000 -5.2937 D Electric field for dipole correction = 0.000000 0.000000 0.001463 Ry/Bohr/e siesta: 55 -118081.8509 -118063.5998 -118063.7057 0.2965 -5.0481 Dipole moment in unit cell = 0.0000 -0.0000 -5.5273 D Electric field for dipole correction = 0.000000 0.000000 0.001528 Ry/Bohr/e siesta: 56 -118081.8549 -118063.1332 -118063.2354 0.2985 -5.0207 Dipole moment in unit cell = 0.0000 -0.0000 -5.4686 D Electric field for dipole correction = 0.000000 0.000000 0.001512 Ry/Bohr/e siesta: 57 -118081.8446 -118063.3070 -118063.4012 0.2960 -5.0262 Dipole moment in unit cell = 0.0000 -0.0000 -5.3422 D Electric field for dipole correction = 0.000000 0.000000 0.001477 Ry/Bohr/e siesta: 58 -118081.8118 -118063.9005 -118063.9974 0.2875 -5.0277 Dipole moment in unit cell = 0.0000 -0.0000 -4.6922 D Electric field for dipole correction = 0.000000 0.000000 0.001297 Ry/Bohr/e siesta: 59 -118082.0215 -118064.4281 -118064.5328 0.4976 -5.0882 Dipole moment in unit cell = 0.0000 -0.0000 -5.4686 D Electric field for dipole correction = 0.000000 0.000000 0.001512 Ry/Bohr/e siesta: 60 -118081.8348 -118063.3308 -118063.4498 0.3028 -5.0224 Dipole moment in unit cell = 0.0000 -0.0000 -5.2756 D Electric field for dipole correction = 0.000000 0.000000 0.001458 Ry/Bohr/e siesta: 61 -118081.8589 -118063.8224 -118063.9240 0.2912 -5.0534 Dipole moment in unit cell = 0.0000 -0.0000 -4.7832 D Electric field for dipole correction = 0.000000 0.000000 0.001322 Ry/Bohr/e siesta: 62 -118081.9419 -118065.1257 -118065.2310 0.4863 -5.0711 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: 63 -118081.8689 -118066.7450 -118066.8670 0.4562 -5.0559 Dipole moment in unit cell = 0.0000 -0.0000 -5.1029 D Electric field for dipole correction = 0.000000 0.000000 0.001410 Ry/Bohr/e siesta: 64 -118081.8260 -118067.2545 -118067.3777 0.3436 -5.0463 Dipole moment in unit cell = 0.0000 -0.0000 -5.3850 D Electric field for dipole correction = 0.000000 0.000000 0.001488 Ry/Bohr/e siesta: 65 -118081.8339 -118067.0888 -118067.2057 0.2439 -5.0274 Dipole moment in unit cell = 0.0000 -0.0000 -5.0652 D Electric field for dipole correction = 0.000000 0.000000 0.001400 Ry/Bohr/e siesta: 66 -118081.8239 -118068.8376 -118068.9382 0.3419 -5.0612 Dipole moment in unit cell = 0.0000 -0.0000 -5.2063 D Electric field for dipole correction = 0.000000 0.000000 0.001439 Ry/Bohr/e siesta: 67 -118081.8264 -118068.9568 -118069.0739 0.2914 -5.0479 Dipole moment in unit cell = 0.0000 -0.0000 -5.1469 D Electric field for dipole correction = 0.000000 0.000000 0.001423 Ry/Bohr/e siesta: 68 -118081.8149 -118068.4471 -118068.5576 0.3307 -5.0552 Dipole moment in unit cell = 0.0000 -0.0000 -5.1388 D Electric field for dipole correction = 0.000000 0.000000 0.001420 Ry/Bohr/e siesta: 69 -118081.7800 -118068.3441 -118068.4567 0.3365 -5.0433 Dipole moment in unit cell = 0.0000 -0.0000 -5.1046 D Electric field for dipole correction = 0.000000 0.000000 0.001411 Ry/Bohr/e siesta: 70 -118081.8398 -118068.4063 -118068.5204 0.3345 -5.0649 Dipole moment in unit cell = 0.0000 -0.0000 -5.3981 D Electric field for dipole correction = 0.000000 0.000000 0.001492 Ry/Bohr/e siesta: 71 -118081.7502 -118067.4857 -118067.5995 0.2989 -5.0057 Dipole moment in unit cell = 0.0000 -0.0000 -5.4259 D Electric field for dipole correction = 0.000000 0.000000 0.001500 Ry/Bohr/e siesta: 72 -118081.7464 -118067.0123 -118067.1218 0.3592 -5.0047 Dipole moment in unit cell = 0.0000 -0.0000 -5.0277 D Electric field for dipole correction = 0.000000 0.000000 0.001390 Ry/Bohr/e siesta: 73 -118081.7692 -118067.8836 -118067.9916 0.3909 -5.0567 Dipole moment in unit cell = 0.0000 -0.0000 -5.1126 D Electric field for dipole correction = 0.000000 0.000000 0.001413 Ry/Bohr/e siesta: 74 -118081.7928 -118067.4541 -118067.5723 0.3693 -5.0575 Dipole moment in unit cell = 0.0000 -0.0000 -5.2983 D Electric field for dipole correction = 0.000000 0.000000 0.001464 Ry/Bohr/e siesta: 75 -118081.7299 -118068.6955 -118068.8089 0.3511 -5.0183 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: 76 -118081.7330 -118070.4713 -118070.5790 0.2748 -5.0100 Dipole moment in unit cell = 0.0000 -0.0000 -5.2552 D Electric field for dipole correction = 0.000000 0.000000 0.001453 Ry/Bohr/e siesta: 77 -118081.7177 -118071.2967 -118071.4017 0.2761 -5.0104 Dipole moment in unit cell = 0.0000 -0.0000 -5.1574 D Electric field for dipole correction = 0.000000 0.000000 0.001426 Ry/Bohr/e siesta: 78 -118081.7272 -118071.8101 -118071.9226 0.2698 -5.0211 Dipole moment in unit cell = 0.0000 -0.0000 -5.1568 D Electric field for dipole correction = 0.000000 0.000000 0.001425 Ry/Bohr/e siesta: 79 -118081.7317 -118072.3754 -118072.4938 0.3125 -5.0165 Dipole moment in unit cell = 0.0000 -0.0000 -4.9761 D Electric field for dipole correction = 0.000000 0.000000 0.001375 Ry/Bohr/e siesta: 80 -118081.7321 -118072.1161 -118072.2372 0.3273 -5.0101 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: 81 -118081.7243 -118071.7561 -118071.8831 0.3148 -4.9891 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: 82 -118081.7440 -118071.8051 -118071.9277 0.4002 -4.9844 Dipole moment in unit cell = 0.0000 -0.0000 -5.0480 D Electric field for dipole correction = 0.000000 0.000000 0.001395 Ry/Bohr/e siesta: 83 -118081.7073 -118073.2099 -118073.3332 0.4147 -4.9747 Dipole moment in unit cell = 0.0000 -0.0000 -5.0476 D Electric field for dipole correction = 0.000000 0.000000 0.001395 Ry/Bohr/e siesta: 84 -118081.6605 -118076.7014 -118076.8222 0.2337 -4.9325 Dipole moment in unit cell = 0.0000 -0.0000 -5.0292 D Electric field for dipole correction = 0.000000 0.000000 0.001390 Ry/Bohr/e siesta: 85 -118081.6490 -118076.2149 -118076.3268 0.2416 -4.9468 Dipole moment in unit cell = 0.0000 -0.0000 -5.0031 D Electric field for dipole correction = 0.000000 0.000000 0.001383 Ry/Bohr/e siesta: 86 -118081.6597 -118075.8726 -118075.9844 0.2500 -4.9555 Dipole moment in unit cell = 0.0000 -0.0000 -5.0695 D Electric field for dipole correction = 0.000000 0.000000 0.001401 Ry/Bohr/e siesta: 87 -118081.6447 -118076.8852 -118076.9962 0.2243 -4.9312 Dipole moment in unit cell = 0.0000 -0.0000 -5.0913 D Electric field for dipole correction = 0.000000 0.000000 0.001407 Ry/Bohr/e siesta: 88 -118081.6399 -118077.2393 -118077.3519 0.2104 -4.9297 Dipole moment in unit cell = 0.0000 -0.0000 -5.0145 D Electric field for dipole correction = 0.000000 0.000000 0.001386 Ry/Bohr/e siesta: 89 -118081.6355 -118077.9508 -118078.0601 0.1946 -4.9272 Dipole moment in unit cell = 0.0000 -0.0000 -5.0107 D Electric field for dipole correction = 0.000000 0.000000 0.001385 Ry/Bohr/e siesta: 90 -118081.6264 -118077.8311 -118077.9398 0.1826 -4.9274 Dipole moment in unit cell = 0.0000 -0.0000 -5.2209 D Electric field for dipole correction = 0.000000 0.000000 0.001443 Ry/Bohr/e siesta: 91 -118081.5727 -118078.8568 -118078.9664 0.1048 -4.8595 Dipole moment in unit cell = 0.0000 -0.0000 -5.2357 D Electric field for dipole correction = 0.000000 0.000000 0.001447 Ry/Bohr/e siesta: 92 -118081.5731 -118078.3924 -118078.5037 0.1045 -4.8652 Dipole moment in unit cell = 0.0000 -0.0000 -5.2449 D Electric field for dipole correction = 0.000000 0.000000 0.001450 Ry/Bohr/e siesta: 93 -118081.5714 -118078.2817 -118078.3914 0.1090 -4.8664 Dipole moment in unit cell = 0.0000 -0.0000 -5.2482 D Electric field for dipole correction = 0.000000 0.000000 0.001451 Ry/Bohr/e siesta: 94 -118081.5699 -118078.1152 -118078.2245 0.1114 -4.8680 Dipole moment in unit cell = 0.0000 -0.0000 -5.2353 D Electric field for dipole correction = 0.000000 0.000000 0.001447 Ry/Bohr/e siesta: 95 -118081.5625 -118077.5594 -118077.6681 0.1196 -4.8733 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: 96 -118081.5582 -118077.6546 -118077.7625 0.1230 -4.8816 Dipole moment in unit cell = 0.0000 -0.0000 -5.1505 D Electric field for dipole correction = 0.000000 0.000000 0.001424 Ry/Bohr/e siesta: 97 -118081.5590 -118077.6543 -118077.7647 0.1221 -4.8800 Dipole moment in unit cell = 0.0000 -0.0000 -5.1830 D Electric field for dipole correction = 0.000000 0.000000 0.001433 Ry/Bohr/e siesta: 98 -118081.5610 -118078.8462 -118078.9568 0.0834 -4.8615 Dipole moment in unit cell = 0.0000 -0.0000 -5.2342 D Electric field for dipole correction = 0.000000 0.000000 0.001447 Ry/Bohr/e siesta: 99 -118081.5648 -118078.8117 -118078.9218 0.0796 -4.8557 Dipole moment in unit cell = 0.0000 -0.0000 -5.2099 D Electric field for dipole correction = 0.000000 0.000000 0.001440 Ry/Bohr/e siesta: 100 -118081.5624 -118078.8302 -118078.9394 0.0856 -4.8595 Dipole moment in unit cell = 0.0000 -0.0000 -5.2763 D Electric field for dipole correction = 0.000000 0.000000 0.001458 Ry/Bohr/e siesta: 101 -118081.5620 -118078.8742 -118078.9840 0.0791 -4.8451 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: 102 -118081.5623 -118078.7931 -118078.9015 0.0819 -4.8521 Dipole moment in unit cell = 0.0000 -0.0000 -5.2433 D Electric field for dipole correction = 0.000000 0.000000 0.001449 Ry/Bohr/e siesta: 103 -118081.5611 -118078.7814 -118078.8894 0.0777 -4.8530 Dipole moment in unit cell = 0.0000 -0.0000 -5.2538 D Electric field for dipole correction = 0.000000 0.000000 0.001452 Ry/Bohr/e siesta: 104 -118081.5610 -118078.7728 -118078.8811 0.0806 -4.8524 Dipole moment in unit cell = 0.0000 -0.0000 -5.2326 D Electric field for dipole correction = 0.000000 0.000000 0.001446 Ry/Bohr/e siesta: 105 -118081.5683 -118079.7346 -118079.8432 0.0433 -4.8506 Dipole moment in unit cell = 0.0000 -0.0000 -5.1898 D Electric field for dipole correction = 0.000000 0.000000 0.001434 Ry/Bohr/e siesta: 106 -118081.5727 -118079.6721 -118079.7821 0.0330 -4.8655 Dipole moment in unit cell = 0.0000 -0.0000 -5.1163 D Electric field for dipole correction = 0.000000 0.000000 0.001414 Ry/Bohr/e siesta: 107 -118081.5681 -118080.4082 -118080.5171 0.0379 -4.8722 Dipole moment in unit cell = 0.0000 -0.0000 -5.1351 D Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 108 -118081.5676 -118080.2497 -118080.3613 0.0325 -4.8721 Dipole moment in unit cell = 0.0000 -0.0000 -5.2218 D Electric field for dipole correction = 0.000000 0.000000 0.001443 Ry/Bohr/e siesta: 109 -118081.5640 -118080.5492 -118080.6594 0.0451 -4.8553 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: 110 -118081.5597 -118080.5109 -118080.6206 0.0384 -4.8392 Dipole moment in unit cell = 0.0000 -0.0000 -5.3338 D Electric field for dipole correction = 0.000000 0.000000 0.001474 Ry/Bohr/e siesta: 111 -118081.5562 -118080.8691 -118080.9776 0.0352 -4.8290 Dipole moment in unit cell = 0.0000 -0.0000 -5.3059 D Electric field for dipole correction = 0.000000 0.000000 0.001467 Ry/Bohr/e siesta: 112 -118081.5550 -118080.8915 -118081.0002 0.0322 -4.8328 Dipole moment in unit cell = 0.0000 -0.0000 -5.1706 D Electric field for dipole correction = 0.000000 0.000000 0.001429 Ry/Bohr/e siesta: 113 -118081.5431 -118081.6631 -118081.7718 0.0281 -4.8307 Dipole moment in unit cell = 0.0000 -0.0000 -5.2769 D Electric field for dipole correction = 0.000000 0.000000 0.001459 Ry/Bohr/e siesta: 114 -118081.5457 -118081.5601 -118081.6698 0.0249 -4.8145 Dipole moment in unit cell = 0.0000 -0.0000 -5.2682 D Electric field for dipole correction = 0.000000 0.000000 0.001456 Ry/Bohr/e siesta: 115 -118081.5450 -118081.6487 -118081.7559 0.0250 -4.8137 Dipole moment in unit cell = 0.0000 -0.0000 -5.2437 D Electric field for dipole correction = 0.000000 0.000000 0.001449 Ry/Bohr/e siesta: 116 -118081.5436 -118081.8092 -118081.9166 0.0251 -4.8141 Dipole moment in unit cell = 0.0000 -0.0000 -5.2441 D Electric field for dipole correction = 0.000000 0.000000 0.001449 Ry/Bohr/e siesta: 117 -118081.5421 -118081.9319 -118082.0398 0.0233 -4.8120 Dipole moment in unit cell = 0.0000 -0.0000 -5.2561 D Electric field for dipole correction = 0.000000 0.000000 0.001453 Ry/Bohr/e siesta: 118 -118081.5380 -118081.5756 -118081.6843 0.0185 -4.8161 Dipole moment in unit cell = 0.0000 -0.0000 -5.2802 D Electric field for dipole correction = 0.000000 0.000000 0.001459 Ry/Bohr/e siesta: 119 -118081.5373 -118081.0475 -118081.1575 0.0215 -4.8324 Dipole moment in unit cell = 0.0000 -0.0000 -5.2330 D Electric field for dipole correction = 0.000000 0.000000 0.001446 Ry/Bohr/e siesta: 120 -118081.5355 -118081.2873 -118081.3955 0.0139 -4.8355 Dipole moment in unit cell = 0.0000 -0.0000 -5.1739 D Electric field for dipole correction = 0.000000 0.000000 0.001430 Ry/Bohr/e siesta: 121 -118081.5350 -118081.3425 -118081.4523 0.0089 -4.8411 Dipole moment in unit cell = 0.0000 -0.0000 -5.1665 D Electric field for dipole correction = 0.000000 0.000000 0.001428 Ry/Bohr/e siesta: 122 -118081.5351 -118081.3896 -118081.5004 0.0111 -4.8390 Dipole moment in unit cell = 0.0000 -0.0000 -5.1542 D Electric field for dipole correction = 0.000000 0.000000 0.001425 Ry/Bohr/e siesta: 123 -118081.5354 -118081.4297 -118081.5406 0.0091 -4.8407 Dipole moment in unit cell = 0.0000 -0.0000 -5.1357 D Electric field for dipole correction = 0.000000 0.000000 0.001420 Ry/Bohr/e siesta: 124 -118081.5356 -118081.5059 -118081.6165 0.0102 -4.8427 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: 125 -118081.5356 -118081.4886 -118081.5990 0.0051 -4.8427 Dipole moment in unit cell = 0.0000 -0.0000 -5.1300 D Electric field for dipole correction = 0.000000 0.000000 0.001418 Ry/Bohr/e siesta: 126 -118081.5354 -118081.4958 -118081.6056 0.0054 -4.8420 Dipole moment in unit cell = 0.0000 -0.0000 -5.1163 D Electric field for dipole correction = 0.000000 0.000000 0.001414 Ry/Bohr/e siesta: 127 -118081.5353 -118081.5750 -118081.6850 0.0052 -4.8372 Dipole moment in unit cell = 0.0000 -0.0000 -5.1124 D Electric field for dipole correction = 0.000000 0.000000 0.001413 Ry/Bohr/e siesta: 128 -118081.5353 -118081.5786 -118081.6881 0.0051 -4.8376 Dipole moment in unit cell = 0.0000 -0.0000 -5.1223 D Electric field for dipole correction = 0.000000 0.000000 0.001416 Ry/Bohr/e siesta: 129 -118081.5354 -118081.5577 -118081.6673 0.0041 -4.8353 Dipole moment in unit cell = 0.0000 -0.0000 -5.1208 D Electric field for dipole correction = 0.000000 0.000000 0.001415 Ry/Bohr/e siesta: 130 -118081.5354 -118081.5606 -118081.6700 0.0038 -4.8354 Dipole moment in unit cell = 0.0000 -0.0000 -5.1274 D Electric field for dipole correction = 0.000000 0.000000 0.001417 Ry/Bohr/e siesta: 131 -118081.5354 -118081.5007 -118081.6102 0.0026 -4.8358 Dipole moment in unit cell = 0.0000 -0.0000 -5.1293 D Electric field for dipole correction = 0.000000 0.000000 0.001418 Ry/Bohr/e siesta: 132 -118081.5353 -118081.4951 -118081.6044 0.0028 -4.8355 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: 133 -118081.5354 -118081.4819 -118081.5912 0.0033 -4.8351 Dipole moment in unit cell = 0.0000 -0.0000 -5.1336 D Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 134 -118081.5353 -118081.4852 -118081.5945 0.0033 -4.8350 Dipole moment in unit cell = 0.0000 -0.0000 -5.1330 D Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 135 -118081.5353 -118081.4869 -118081.5962 0.0033 -4.8351 Dipole moment in unit cell = 0.0000 -0.0000 -5.1330 D Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 136 -118081.5353 -118081.4868 -118081.5961 0.0032 -4.8351 Dipole moment in unit cell = 0.0000 -0.0000 -5.1328 D Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 137 -118081.5353 -118081.4876 -118081.5969 0.0032 -4.8351 Dipole moment in unit cell = 0.0000 -0.0000 -5.1318 D Electric field for dipole correction = 0.000000 0.000000 0.001418 Ry/Bohr/e siesta: 138 -118081.5353 -118081.4996 -118081.6089 0.0030 -4.8347 Dipole moment in unit cell = 0.0000 -0.0000 -5.1316 D Electric field for dipole correction = 0.000000 0.000000 0.001418 Ry/Bohr/e siesta: 139 -118081.5353 -118081.5306 -118081.6399 0.0020 -4.8346 Dipole moment in unit cell = 0.0000 -0.0000 -5.1325 D Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 140 -118081.5353 -118081.5422 -118081.6515 0.0018 -4.8344 Dipole moment in unit cell = 0.0000 -0.0000 -5.1340 D Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 141 -118081.5353 -118081.5501 -118081.6594 0.0018 -4.8339 Dipole moment in unit cell = 0.0000 -0.0000 -5.1339 D Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 142 -118081.5353 -118081.5577 -118081.6670 0.0018 -4.8338 Dipole moment in unit cell = 0.0000 -0.0000 -5.1338 D Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 143 -118081.5353 -118081.5629 -118081.6722 0.0019 -4.8337 Dipole moment in unit cell = 0.0000 -0.0000 -5.1363 D Electric field for dipole correction = 0.000000 0.000000 0.001420 Ry/Bohr/e siesta: 144 -118081.5352 -118081.5598 -118081.6691 0.0020 -4.8333 Dipole moment in unit cell = 0.0000 -0.0000 -5.1366 D Electric field for dipole correction = 0.000000 0.000000 0.001420 Ry/Bohr/e siesta: 145 -118081.5352 -118081.5577 -118081.6671 0.0020 -4.8333 Dipole moment in unit cell = 0.0000 -0.0000 -5.1338 D Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 146 -118081.5352 -118081.5593 -118081.6686 0.0018 -4.8336 Dipole moment in unit cell = 0.0000 -0.0000 -5.1409 D Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e siesta: 147 -118081.5352 -118081.5563 -118081.6657 0.0010 -4.8322 Dipole moment in unit cell = 0.0000 -0.0000 -5.1400 D Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e siesta: 148 -118081.5351 -118081.5488 -118081.6581 0.0010 -4.8324 Dipole moment in unit cell = 0.0000 -0.0000 -5.1421 D Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e siesta: 149 -118081.5351 -118081.5370 -118081.6463 0.0009 -4.8323 Dipole moment in unit cell = 0.0000 -0.0000 -5.1432 D Electric field for dipole correction = 0.000000 0.000000 0.001422 Ry/Bohr/e siesta: 150 -118081.5351 -118081.5458 -118081.6551 0.0009 -4.8321 Dipole moment in unit cell = 0.0000 -0.0000 -5.1438 D Electric field for dipole correction = 0.000000 0.000000 0.001422 Ry/Bohr/e siesta: 151 -118081.5351 -118081.5546 -118081.6640 0.0009 -4.8318 Dipole moment in unit cell = 0.0000 -0.0000 -5.1447 D Electric field for dipole correction = 0.000000 0.000000 0.001422 Ry/Bohr/e siesta: 152 -118081.5351 -118081.5575 -118081.6669 0.0010 -4.8314 Dipole moment in unit cell = 0.0000 -0.0000 -5.1423 D Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e siesta: 153 -118081.5351 -118081.5625 -118081.6719 0.0008 -4.8316 Dipole moment in unit cell = 0.0000 -0.0000 -5.1412 D Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e siesta: 154 -118081.5351 -118081.5607 -118081.6700 0.0008 -4.8318 Dipole moment in unit cell = 0.0000 -0.0000 -5.1360 D Electric field for dipole correction = 0.000000 0.000000 0.001420 Ry/Bohr/e siesta: 155 -118081.5351 -118081.5593 -118081.6687 0.0009 -4.8325 Dipole moment in unit cell = 0.0000 -0.0000 -5.1351 D Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 156 -118081.5351 -118081.5585 -118081.6679 0.0008 -4.8326 Dipole moment in unit cell = 0.0000 -0.0000 -5.1349 D Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e siesta: 157 -118081.5351 -118081.5554 -118081.6648 0.0007 -4.8327 Dipole moment in unit cell = 0.0000 -0.0000 -5.1368 D Electric field for dipole correction = 0.000000 0.000000 0.001420 Ry/Bohr/e siesta: 158 -118081.5351 -118081.5444 -118081.6539 0.0007 -4.8326 Dipole moment in unit cell = 0.0000 -0.0000 -5.1382 D Electric field for dipole correction = 0.000000 0.000000 0.001420 Ry/Bohr/e siesta: 159 -118081.5350 -118081.5439 -118081.6533 0.0005 -4.8322 Dipole moment in unit cell = 0.0000 -0.0000 -5.1393 D Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e siesta: 160 -118081.5350 -118081.5417 -118081.6511 0.0006 -4.8321 Dipole moment in unit cell = 0.0000 -0.0000 -5.1398 D Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e siesta: 161 -118081.5350 -118081.5386 -118081.6480 0.0003 -4.8321 Dipole moment in unit cell = 0.0000 -0.0000 -5.1403 D Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e siesta: E_KS(eV) = -118081.5378 siesta: E_KS - E_eggbox = -118081.5378 siesta: Atomic forces (eV/Ang): 1 -1.075305 0.586173 1.063530 2 0.762726 0.406137 1.212016 3 0.201451 -0.174105 -0.635658 4 0.062692 0.028601 0.075249 5 -0.221829 -1.418766 0.756132 6 -0.071865 0.045062 0.122840 7 -0.012716 0.272430 -0.670644 8 -0.801268 0.511819 1.253109 9 1.095597 0.655719 1.050614 10 0.031470 -0.053001 0.048576 11 0.062064 0.050960 0.113449 12 0.025794 -1.222569 1.126573 13 0.899817 0.073918 0.547759 14 0.043458 -1.011228 -0.952164 15 -0.908822 -0.512929 0.696721 16 0.442084 -0.246759 -0.097767 17 -0.020526 -0.463562 -0.342402 18 -0.466724 0.056587 -0.197737 19 -0.582817 0.770158 -0.979882 20 0.392154 0.193465 -0.378029 21 -0.394707 0.252337 0.028140 22 -0.393287 0.205291 -0.361411 23 0.815368 1.207853 -0.140606 24 -0.008107 -0.434247 0.014877 25 -0.086312 -0.043792 0.145834 26 0.002522 0.040379 0.054982 27 0.076414 0.053545 0.026143 28 -0.076532 0.035542 0.047888 29 0.002997 0.061004 0.124667 30 0.067416 -0.039208 0.186148 31 -0.010349 -0.028647 0.052819 32 -0.052930 -0.032203 0.120076 33 0.034909 -0.012917 -0.064950 34 0.060154 -0.032891 0.108999 35 -0.038538 -0.043291 0.059504 36 0.008293 0.011909 -0.078382 37 0.017867 0.092764 0.007313 38 -0.012841 -0.052365 -0.114763 39 0.001526 0.002564 -0.118420 40 -0.036858 0.031746 -0.010619 41 -0.019001 0.018529 -0.127894 42 0.046962 0.009765 -0.109795 43 -0.027799 -0.040716 -0.082612 44 0.061305 0.028444 -0.010235 45 -0.005797 -0.049400 -0.030070 46 -0.002352 -0.001326 -0.120854 47 0.033583 -0.028340 0.034642 48 -0.062688 0.008155 -0.018626 49 -0.003914 -0.047350 0.348955 50 0.003166 0.008945 0.207458 51 -0.017578 -0.013513 0.139517 52 0.039590 0.004744 0.394630 53 0.022205 -0.017027 0.146686 54 -0.044658 0.004763 0.380292 55 -0.017720 0.041557 0.427622 56 0.009091 -0.038296 0.459780 57 0.011574 0.032800 0.358533 58 -0.010080 -0.044485 0.422445 59 -0.001876 -0.023821 0.491957 60 -0.002840 0.016919 0.163925 61 -0.013914 -0.009315 0.080987 62 -0.010471 0.068286 0.060008 63 -0.017684 0.006871 0.054108 64 0.062121 0.033977 0.045258 65 0.040056 0.013065 0.055289 66 -0.044378 0.031187 0.053351 67 -0.003649 -0.067428 -0.061275 68 0.009418 0.021900 -0.090395 69 0.011956 -0.039953 -0.098189 70 -0.013345 -0.034818 -0.022512 71 -0.005803 -0.041537 -0.108010 72 0.007981 -0.030700 -0.018066 73 0.002186 0.013839 -0.037238 74 0.000290 -0.005175 -0.042145 75 0.005166 0.009324 -0.043842 76 -0.004233 0.003034 -0.027211 77 -0.003233 0.007609 -0.042667 78 0.009063 0.001487 -0.035011 79 -0.000088 0.006449 0.008118 80 -0.001623 -0.007662 0.005252 81 -0.001563 0.001704 0.010804 82 0.004326 0.001183 -0.003809 83 0.004262 0.002240 0.014210 84 -0.001352 -0.001505 -0.000316 85 0.001593 0.028805 0.090141 86 -0.002119 0.037580 0.098335 87 -0.000102 0.035259 0.104691 88 -0.003287 0.036390 0.090026 89 -0.003502 0.027508 0.099216 90 0.002183 0.038594 0.106460 91 0.002742 -0.012716 -0.099643 92 -0.002803 -0.019453 -0.104291 93 -0.000241 -0.009736 -0.106237 94 -0.000134 -0.023616 -0.101060 95 -0.003185 -0.014627 -0.107209 96 0.002204 -0.012527 -0.098039 97 -0.000099 0.023131 0.154191 98 0.000809 0.020973 0.154390 99 -0.000368 0.023996 0.155994 100 0.000866 0.021321 0.154052 101 0.000874 0.022857 0.155147 102 -0.000116 0.020567 0.153917 103 0.002260 -0.018661 0.015031 104 0.002328 -0.016957 0.013452 105 -0.001054 -0.017748 0.013701 106 -0.001416 -0.016921 0.010766 107 -0.000813 -0.016753 0.015328 108 0.000151 -0.016186 0.015035 109 -0.000215 -0.171604 -0.168213 110 0.000568 -0.168649 -0.169552 111 0.000362 -0.170393 -0.169057 112 -0.000336 -0.167758 -0.169330 113 -0.001144 -0.169744 -0.170124 114 -0.001055 -0.168762 -0.169060 115 -0.000639 0.069760 -0.204009 116 -0.001150 0.069991 -0.202515 117 -0.000211 0.069292 -0.202542 118 -0.000744 0.068029 -0.203077 119 0.000585 0.066713 -0.204045 120 0.000143 0.069694 -0.202462 121 -0.000095 0.067133 -0.341635 122 -0.000259 0.066715 -0.339355 123 0.000088 0.067968 -0.336115 124 0.000283 0.067798 -0.336041 125 -0.000121 0.066584 -0.349546 126 0.000184 0.065454 -0.350651 127 -0.000031 -0.030097 -0.205433 128 0.000016 -0.030520 -0.207936 129 0.000040 -0.030940 -0.210370 130 -0.000053 -0.030925 -0.210093 131 -0.000028 -0.028933 -0.197114 132 -0.000037 -0.028864 -0.196301 133 -0.009532 -0.008954 -2.467456 134 0.160333 0.330066 -1.243516 ---------------------------------------- Tot 0.024836 -0.241972 -1.108576 ---------------------------------------- Max 2.467456 Res 0.309948 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.467456 constrained Stress-tensor-Voigt (kbar): -18.65 -17.77 -7.52 0.05 -0.46 -0.09 (Free)E + p*V (eV/cell) -118033.1851 Target enthalpy (eV/cell) -118081.6472 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.725 1.857 -0.033 1.715 1.725 1.697 -0.088 -0.091 -0.085 0.006 0.005 0.004 0.006 0.007 2 6.747 1.856 -0.036 1.691 1.804 1.675 -0.084 -0.106 -0.083 0.007 0.006 0.003 0.006 0.008 3 6.701 1.864 -0.026 1.611 1.867 1.639 -0.073 -0.134 -0.073 0.006 0.006 0.004 0.006 0.006 4 6.746 1.848 -0.027 1.636 1.894 1.660 -0.077 -0.139 -0.077 0.006 0.006 0.004 0.006 0.006 5 6.709 1.864 -0.033 1.656 1.763 1.689 -0.080 -0.095 -0.082 0.007 0.006 0.004 0.005 0.006 6 6.752 1.846 -0.027 1.652 1.892 1.656 -0.078 -0.138 -0.078 0.006 0.006 0.004 0.006 0.006 7 6.697 1.866 -0.026 1.602 1.868 1.640 -0.071 -0.134 -0.074 0.006 0.005 0.004 0.006 0.005 8 6.750 1.858 -0.037 1.693 1.801 1.678 -0.085 -0.106 -0.083 0.007 0.006 0.004 0.006 0.008 9 6.720 1.857 -0.032 1.704 1.727 1.698 -0.087 -0.090 -0.085 0.006 0.005 0.004 0.006 0.007 10 6.749 1.846 -0.027 1.634 1.906 1.655 -0.077 -0.141 -0.077 0.006 0.006 0.003 0.006 0.006 11 6.760 1.849 -0.029 1.661 1.896 1.648 -0.078 -0.139 -0.077 0.006 0.006 0.004 0.006 0.007 12 6.727 1.858 -0.034 1.687 1.729 1.721 -0.085 -0.091 -0.089 0.008 0.006 0.004 0.005 0.006 25 6.807 1.858 -0.042 1.767 1.744 1.757 -0.104 -0.105 -0.101 0.007 0.008 0.006 0.008 0.006 26 6.806 1.858 -0.041 1.750 1.770 1.744 -0.101 -0.109 -0.100 0.007 0.008 0.005 0.008 0.007 27 6.804 1.859 -0.042 1.760 1.747 1.755 -0.103 -0.105 -0.101 0.007 0.008 0.006 0.008 0.006 28 6.803 1.859 -0.041 1.751 1.760 1.749 -0.101 -0.109 -0.100 0.007 0.008 0.005 0.008 0.007 29 6.820 1.858 -0.044 1.767 1.762 1.757 -0.105 -0.107 -0.103 0.007 0.008 0.005 0.008 0.007 30 6.794 1.858 -0.039 1.751 1.746 1.750 -0.099 -0.106 -0.099 0.006 0.007 0.006 0.007 0.006 31 6.793 1.858 -0.039 1.749 1.758 1.737 -0.100 -0.106 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.816 1.858 -0.043 1.764 1.758 1.759 -0.104 -0.107 -0.103 0.007 0.008 0.005 0.008 0.007 33 6.787 1.860 -0.040 1.744 1.753 1.738 -0.099 -0.106 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.817 1.858 -0.043 1.762 1.759 1.761 -0.104 -0.107 -0.104 0.007 0.008 0.005 0.008 0.007 35 6.816 1.859 -0.044 1.764 1.764 1.753 -0.105 -0.108 -0.102 0.007 0.008 0.005 0.008 0.007 36 6.788 1.860 -0.040 1.743 1.753 1.740 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 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 50 6.821 1.855 -0.042 1.767 1.757 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.825 1.854 -0.042 1.770 1.758 1.766 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 52 6.816 1.855 -0.041 1.765 1.754 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 1.770 1.758 1.766 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 54 6.817 1.855 -0.041 1.764 1.757 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.818 1.856 -0.042 1.760 1.761 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.815 1.856 -0.041 1.759 1.763 1.757 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.818 1.856 -0.042 1.760 1.759 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.814 1.855 -0.041 1.759 1.760 1.759 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.041 1.758 1.762 1.758 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.825 1.856 -0.043 1.765 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.771 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 1.770 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.765 1.748 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 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 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 11.165 0.353 0.227 1.968 1.978 1.967 1.975 1.965 0.008 0.007 0.010 0.008 0.008 0.222 0.236 0.232 14 11.153 0.281 0.288 1.963 1.973 1.962 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.238 0.243 0.224 15 11.172 0.355 0.231 1.965 1.974 1.966 1.975 1.958 0.009 0.008 0.011 0.009 0.009 0.235 0.237 0.230 16 11.134 0.323 0.243 1.959 1.976 1.963 1.976 1.954 0.010 0.008 0.010 0.008 0.010 0.231 0.236 0.226 17 11.165 0.292 0.280 1.971 1.970 1.966 1.978 1.968 0.007 0.008 0.008 0.006 0.007 0.243 0.237 0.225 18 11.145 0.344 0.228 1.962 1.979 1.967 1.979 1.964 0.009 0.007 0.009 0.007 0.009 0.217 0.234 0.230 19 11.180 0.307 0.281 1.962 1.978 1.963 1.974 1.964 0.009 0.007 0.009 0.007 0.009 0.230 0.243 0.236 20 11.164 0.300 0.274 1.968 1.977 1.965 1.972 1.970 0.007 0.006 0.008 0.007 0.008 0.228 0.237 0.236 21 11.166 0.353 0.237 1.956 1.976 1.965 1.975 1.949 0.011 0.009 0.011 0.009 0.011 0.234 0.236 0.235 22 11.160 0.297 0.275 1.968 1.976 1.966 1.972 1.969 0.007 0.007 0.008 0.007 0.008 0.227 0.236 0.236 23 11.163 0.299 0.276 1.966 1.975 1.965 1.973 1.965 0.008 0.008 0.009 0.007 0.009 0.228 0.237 0.238 24 11.169 0.358 0.235 1.952 1.973 1.964 1.979 1.953 0.011 0.009 0.011 0.008 0.011 0.235 0.236 0.235 37 11.184 0.365 0.222 1.974 1.978 1.973 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.232 0.227 0.230 38 11.166 0.342 0.232 1.973 1.979 1.973 1.978 1.972 0.006 0.005 0.007 0.006 0.007 0.229 0.224 0.233 39 11.167 0.334 0.237 1.974 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.185 0.370 0.219 1.973 1.978 1.973 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.232 0.225 0.232 41 11.168 0.335 0.236 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.231 42 11.183 0.365 0.221 1.973 1.979 1.974 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.233 0.224 0.233 43 11.182 0.360 0.224 1.974 1.979 1.974 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.229 0.225 0.235 44 11.182 0.364 0.223 1.973 1.978 1.974 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.231 45 11.189 0.370 0.220 1.974 1.979 1.974 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.230 0.225 0.235 46 11.173 0.343 0.233 1.974 1.978 1.972 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.231 47 11.182 0.361 0.225 1.974 1.978 1.973 1.977 1.973 0.006 0.005 0.007 0.006 0.006 0.229 0.226 0.234 48 11.182 0.364 0.222 1.974 1.978 1.974 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.232 61 11.166 0.325 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 0.232 62 11.172 0.330 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.234 63 11.171 0.329 0.239 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.166 0.323 0.241 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 65 11.171 0.330 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 66 11.167 0.324 0.241 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 67 11.171 0.339 0.232 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.174 0.342 0.231 1.975 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.230 69 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.230 70 11.172 0.342 0.231 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 71 11.173 0.341 0.232 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.229 72 11.172 0.342 0.231 1.975 1.980 1.974 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.540 1.556 0.003 0.190 0.295 0.188 0.022 0.033 0.022 0.044 0.049 0.044 0.049 0.045 134 2.636 1.713 0.004 0.189 0.276 0.177 0.018 0.027 0.014 0.039 0.049 0.041 0.048 0.040 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 235 MB siesta: ============================== Begin CG move = 1 ============================== outcoor: Atomic coordinates (fractional): 0.47484120 0.42292800 0.37861014 1 1 O 0.48547551 0.91859576 0.37652352 1 2 O 0.98099308 0.17088170 0.37904845 1 3 O 0.98407198 0.66817997 0.37559456 1 4 O 0.65423703 0.16909470 0.37971114 1 5 O 0.65130271 0.66826381 0.37564684 1 6 O 0.81768376 0.41142933 0.37932403 1 7 O 0.81625650 0.92153315 0.37478864 1 8 O 0.16062523 0.42303114 0.37864016 1 9 O 0.15134655 0.91777702 0.37610941 1 10 O 0.31783901 0.16828141 0.37774271 1 11 O 0.31776544 0.66031720 0.37964567 1 12 O 0.64429011 0.33809429 0.36594784 2 13 Zn 0.65100386 0.83442749 0.36558354 2 14 Zn 0.99109163 0.33724403 0.36599744 2 15 Zn 0.98520847 0.83558979 0.36591465 2 16 Zn 0.31765382 0.32856074 0.36385608 2 17 Zn 0.31692039 0.83047789 0.36773320 2 18 Zn 0.48405801 0.08777835 0.36749129 2 19 Zn 0.48652971 0.58817705 0.36361169 2 20 Zn 0.14977113 0.08691239 0.36785625 2 21 Zn 0.14892650 0.58819056 0.36362925 2 22 Zn 0.81893384 0.08863286 0.36373899 2 23 Zn 0.81766019 0.57907043 0.36782912 2 24 Zn 0.65019539 0.32957888 0.32354126 1 25 O 0.65063250 0.82945743 0.32267334 1 26 O 0.98520924 0.32978100 0.32351603 1 27 O 0.98464825 0.82956747 0.32272483 1 28 O 0.31768576 0.32932018 0.32208529 1 29 O 0.31786537 0.82761655 0.32395369 1 30 O 0.48516528 0.08138290 0.32371221 1 31 O 0.48339534 0.58034737 0.32174128 1 32 O 0.15043669 0.08127064 0.32367465 1 33 O 0.15209927 0.58029483 0.32176451 1 34 O 0.81753941 0.08209167 0.32174725 1 35 O 0.81753213 0.57856666 0.32358979 1 36 O 0.81775150 0.41246834 0.30947007 2 37 Zn 0.81768675 0.91245239 0.30940268 2 38 Zn 0.15054969 0.41239972 0.30902930 2 39 Zn 0.15210663 0.91311563 0.30978719 2 40 Zn 0.48480525 0.41240586 0.30904227 2 41 Zn 0.48333144 0.91315292 0.30978014 2 42 Zn 0.64959977 0.16313200 0.30853367 2 43 Zn 0.65260438 0.66276459 0.30890670 2 44 Zn 0.31769473 0.16144492 0.30894770 2 45 Zn 0.31769172 0.66422764 0.30776295 2 46 Zn 0.98589600 0.16307306 0.30867072 2 47 Zn 0.98271624 0.66271236 0.30905195 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31764809 0.50091528 0.41016449 4 133 Al 0.65297515 0.00233976 0.41090220 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 2 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -7.5185 D Electric field for dipole correction = 0.000000 0.000000 0.002078 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118083.0902 -118082.0810 -118082.1904 0.7188 -4.5318 Dipole moment in unit cell = 0.0000 0.0000 36.0151 D Electric field for dipole correction = 0.000000 -0.000000 -0.009955 Ry/Bohr/e siesta: 2 -118301.5145 -118069.4672 -118069.4891 3.3555 -0.3336 Dipole moment in unit cell = 0.0000 -0.0000 -6.5841 D Electric field for dipole correction = 0.000000 0.000000 0.001820 Ry/Bohr/e siesta: 3 -118082.4423 -118082.0229 -118082.1754 0.5674 -4.6040 Dipole moment in unit cell = 0.0000 -0.0000 -5.5414 D Electric field for dipole correction = 0.000000 0.000000 0.001532 Ry/Bohr/e siesta: 4 -118082.1830 -118081.9426 -118082.0031 0.1549 -4.6577 Dipole moment in unit cell = 0.0000 -0.0000 -5.6955 D Electric field for dipole correction = 0.000000 0.000000 0.001574 Ry/Bohr/e siesta: 5 -118082.1713 -118081.9658 -118082.0781 0.1528 -4.6723 Dipole moment in unit cell = 0.0000 -0.0000 -5.6318 D Electric field for dipole correction = 0.000000 0.000000 0.001557 Ry/Bohr/e siesta: 6 -118082.1610 -118081.9734 -118082.0716 0.1897 -4.6924 Dipole moment in unit cell = 0.0000 -0.0000 -5.1309 D Electric field for dipole correction = 0.000000 0.000000 0.001418 Ry/Bohr/e siesta: 7 -118082.1210 -118081.9581 -118082.0543 0.0562 -4.7467 Dipole moment in unit cell = 0.0000 -0.0000 -5.2692 D Electric field for dipole correction = 0.000000 0.000000 0.001456 Ry/Bohr/e siesta: 8 -118082.1238 -118081.9650 -118082.0760 0.0599 -4.7378 Dipole moment in unit cell = 0.0000 -0.0000 -5.1935 D Electric field for dipole correction = 0.000000 0.000000 0.001435 Ry/Bohr/e siesta: 9 -118082.1204 -118081.9635 -118082.0695 0.0763 -4.7520 Dipole moment in unit cell = 0.0000 -0.0000 -4.9847 D Electric field for dipole correction = 0.000000 0.000000 0.001378 Ry/Bohr/e siesta: 10 -118082.1106 -118081.9593 -118082.0646 0.0358 -4.7797 Dipole moment in unit cell = 0.0000 -0.0000 -5.0610 D Electric field for dipole correction = 0.000000 0.000000 0.001399 Ry/Bohr/e siesta: 11 -118082.1099 -118081.9604 -118082.0717 0.0388 -4.7768 Dipole moment in unit cell = 0.0000 -0.0000 -4.8501 D Electric field for dipole correction = 0.000000 0.000000 0.001341 Ry/Bohr/e siesta: 12 -118082.1025 -118081.9454 -118082.0538 0.0209 -4.8252 Dipole moment in unit cell = 0.0000 -0.0000 -4.8613 D Electric field for dipole correction = 0.000000 0.000000 0.001344 Ry/Bohr/e siesta: 13 -118082.1034 -118081.9467 -118082.0596 0.0327 -4.8286 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: 14 -118082.1024 -118081.9376 -118082.0491 0.0229 -4.8424 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: 15 -118082.1021 -118081.9432 -118082.0574 0.0208 -4.8283 Dipole moment in unit cell = 0.0000 -0.0000 -4.9440 D Electric field for dipole correction = 0.000000 0.000000 0.001367 Ry/Bohr/e siesta: 16 -118082.1024 -118081.9483 -118082.0595 0.0109 -4.8279 Dipole moment in unit cell = 0.0000 -0.0000 -4.9947 D Electric field for dipole correction = 0.000000 0.000000 0.001381 Ry/Bohr/e siesta: 17 -118082.1028 -118081.9610 -118082.0713 0.0152 -4.8226 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: 18 -118082.1018 -118081.9835 -118082.0926 0.0134 -4.8166 Dipole moment in unit cell = 0.0000 -0.0000 -5.0928 D Electric field for dipole correction = 0.000000 0.000000 0.001408 Ry/Bohr/e siesta: 19 -118082.1007 -118082.0064 -118082.1151 0.0059 -4.8084 Dipole moment in unit cell = 0.0000 -0.0000 -5.0739 D Electric field for dipole correction = 0.000000 0.000000 0.001402 Ry/Bohr/e siesta: 20 -118082.0999 -118082.0104 -118082.1193 0.0047 -4.8108 Dipole moment in unit cell = 0.0000 -0.0000 -5.0133 D Electric field for dipole correction = 0.000000 0.000000 0.001386 Ry/Bohr/e siesta: 21 -118082.0981 -118082.0257 -118082.1353 0.0074 -4.8164 Dipole moment in unit cell = 0.0000 -0.0000 -5.0319 D Electric field for dipole correction = 0.000000 0.000000 0.001391 Ry/Bohr/e siesta: 22 -118082.0986 -118082.0339 -118082.1453 0.0038 -4.8130 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: 23 -118082.0983 -118082.0376 -118082.1483 0.0040 -4.8139 Dipole moment in unit cell = 0.0000 -0.0000 -5.0082 D Electric field for dipole correction = 0.000000 0.000000 0.001384 Ry/Bohr/e siesta: 24 -118082.0988 -118082.0546 -118082.1656 0.0017 -4.8121 Dipole moment in unit cell = 0.0000 -0.0000 -5.0061 D Electric field for dipole correction = 0.000000 0.000000 0.001384 Ry/Bohr/e siesta: 25 -118082.0989 -118082.0571 -118082.1675 0.0022 -4.8123 Dipole moment in unit cell = 0.0000 -0.0000 -5.0113 D Electric field for dipole correction = 0.000000 0.000000 0.001385 Ry/Bohr/e siesta: 26 -118082.0990 -118082.0590 -118082.1694 0.0015 -4.8116 Dipole moment in unit cell = 0.0000 -0.0000 -5.0049 D Electric field for dipole correction = 0.000000 0.000000 0.001383 Ry/Bohr/e siesta: 27 -118082.0993 -118082.0698 -118082.1800 0.0012 -4.8112 Dipole moment in unit cell = 0.0000 -0.0000 -4.9993 D Electric field for dipole correction = 0.000000 0.000000 0.001382 Ry/Bohr/e siesta: 28 -118082.0992 -118082.0720 -118082.1820 0.0011 -4.8118 Dipole moment in unit cell = 0.0000 -0.0000 -4.9986 D Electric field for dipole correction = 0.000000 0.000000 0.001382 Ry/Bohr/e siesta: 29 -118082.0992 -118082.0774 -118082.1874 0.0013 -4.8119 Dipole moment in unit cell = 0.0000 -0.0000 -4.9985 D Electric field for dipole correction = 0.000000 0.000000 0.001382 Ry/Bohr/e siesta: 30 -118082.0991 -118082.0808 -118082.1910 0.0011 -4.8120 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: 31 -118082.0990 -118082.0853 -118082.1954 0.0010 -4.8123 Dipole moment in unit cell = 0.0000 -0.0000 -4.9954 D Electric field for dipole correction = 0.000000 0.000000 0.001381 Ry/Bohr/e siesta: 32 -118082.0991 -118082.0902 -118082.2004 0.0008 -4.8127 Dipole moment in unit cell = 0.0000 -0.0000 -4.9959 D Electric field for dipole correction = 0.000000 0.000000 0.001381 Ry/Bohr/e siesta: 33 -118082.0991 -118082.0906 -118082.2008 0.0007 -4.8127 Dipole moment in unit cell = 0.0000 -0.0000 -4.9955 D Electric field for dipole correction = 0.000000 0.000000 0.001381 Ry/Bohr/e siesta: 34 -118082.0991 -118082.0930 -118082.2032 0.0005 -4.8128 Dipole moment in unit cell = 0.0000 -0.0000 -4.9950 D Electric field for dipole correction = 0.000000 0.000000 0.001381 Ry/Bohr/e siesta: 35 -118082.0991 -118082.0937 -118082.2039 0.0005 -4.8128 Dipole moment in unit cell = 0.0000 -0.0000 -4.9946 D Electric field for dipole correction = 0.000000 0.000000 0.001381 Ry/Bohr/e siesta: 36 -118082.0991 -118082.0946 -118082.2047 0.0004 -4.8129 Dipole moment in unit cell = 0.0000 -0.0000 -4.9941 D Electric field for dipole correction = 0.000000 0.000000 0.001380 Ry/Bohr/e siesta: E_KS(eV) = -118082.0958 siesta: Atomic forces (eV/Ang): 1 -0.902810 0.477459 1.087376 2 0.675107 0.379387 1.169419 3 0.221450 -0.093414 -0.508146 4 -0.022329 0.009863 0.091610 5 -0.197566 -1.214120 0.844157 6 -0.000633 -0.083071 0.156207 7 -0.024253 0.191153 -0.549976 8 -0.677590 0.518014 1.238979 9 0.921755 0.551981 1.084763 10 0.027219 0.016346 0.065391 11 -0.071402 0.036091 0.148968 12 0.029027 -1.080010 1.173843 13 0.641315 0.031251 0.521271 14 0.038005 -0.811751 -0.780290 15 -0.625649 -0.225795 0.571219 16 0.111562 -0.086090 -0.032112 17 -0.033370 -0.324859 -0.338631 18 -0.152221 0.016128 -0.069283 19 -0.449790 0.386075 -0.856147 20 0.323318 0.139602 -0.332071 21 -0.203393 0.136319 0.016942 22 -0.327692 0.139819 -0.326287 23 0.594542 0.667927 -0.173255 24 0.001087 -0.190150 -0.001819 25 -0.095134 -0.049451 0.217153 26 -0.003659 0.028338 -0.002158 27 0.075712 0.051876 0.082527 28 -0.075040 0.033022 0.061652 29 0.009342 0.047143 0.084768 30 0.077461 -0.046980 0.204209 31 -0.011727 -0.029825 0.018504 32 -0.042301 -0.018701 0.082427 33 0.040527 -0.018309 -0.062408 34 0.055247 -0.016196 0.073924 35 -0.040931 -0.041947 0.051416 36 -0.000696 0.027546 -0.074463 37 0.021614 0.045210 0.012367 38 -0.003395 -0.021638 -0.107162 39 -0.015008 -0.009607 -0.102299 40 -0.030860 0.033463 -0.010478 41 -0.005301 0.001873 -0.112677 42 0.027551 0.007063 -0.119547 43 -0.009588 -0.024417 -0.097329 44 0.046418 -0.003136 -0.029373 45 -0.025817 -0.027066 -0.047407 46 -0.000877 -0.002476 -0.121553 47 0.032368 -0.005353 0.029892 48 -0.051584 0.002116 -0.021903 49 -0.008548 -0.048863 0.350077 50 -0.002025 0.008122 0.208789 51 -0.010440 -0.009265 0.135612 52 0.043963 -0.001727 0.402462 53 0.019687 -0.014989 0.147898 54 -0.043726 0.004439 0.390853 55 -0.022376 0.038656 0.434867 56 0.003325 -0.033976 0.470996 57 0.009860 0.030711 0.361571 58 -0.005969 -0.042710 0.429007 59 0.004115 -0.021409 0.500859 60 -0.000938 0.017616 0.169575 61 -0.007391 -0.005391 0.073149 62 -0.008780 0.064236 0.056175 63 -0.019317 0.010587 0.040847 64 0.066015 0.034919 0.032917 65 0.035382 0.014105 0.052385 66 -0.050032 0.030610 0.042312 67 -0.006054 -0.069753 -0.072379 68 0.003564 0.024784 -0.102949 69 0.006745 -0.043596 -0.100415 70 -0.010123 -0.036237 -0.030709 71 0.001876 -0.039470 -0.115918 72 0.010630 -0.033293 -0.031906 73 0.001122 0.013129 -0.033421 74 -0.000163 -0.004673 -0.038938 75 0.005319 0.008485 -0.038475 76 -0.004835 0.002820 -0.021415 77 -0.002296 0.007134 -0.039340 78 0.010079 0.001566 -0.030409 79 0.000481 0.006736 0.013077 80 -0.000597 -0.008083 0.010687 81 -0.000879 0.002269 0.013371 82 0.004023 0.001493 -0.000105 83 0.002972 0.001968 0.018574 84 -0.001957 -0.001146 0.004927 85 0.001620 0.029211 0.089027 86 -0.002472 0.037670 0.096508 87 -0.000666 0.035221 0.102289 88 -0.003700 0.036346 0.086644 89 -0.002966 0.027682 0.096365 90 0.002946 0.038455 0.104015 91 0.002055 -0.012926 -0.101860 92 -0.003387 -0.019127 -0.106059 93 0.000324 -0.009702 -0.107575 94 0.000267 -0.023404 -0.103342 95 -0.003053 -0.015032 -0.110017 96 0.002347 -0.012590 -0.100969 97 0.000004 0.023125 0.155196 98 0.000925 0.020982 0.155359 99 -0.000346 0.023889 0.156707 100 0.000950 0.021264 0.154774 101 0.000744 0.022837 0.155954 102 -0.000262 0.020593 0.154917 103 0.002127 -0.018740 0.015809 104 0.002233 -0.017111 0.014199 105 -0.001084 -0.017799 0.014729 106 -0.001483 -0.017005 0.011765 107 -0.000658 -0.016831 0.016102 108 0.000264 -0.016300 0.015874 109 -0.000137 -0.171480 -0.168665 110 0.000548 -0.168534 -0.170017 111 0.000244 -0.170276 -0.169399 112 -0.000420 -0.167693 -0.169707 113 -0.001107 -0.169657 -0.170472 114 -0.000973 -0.168677 -0.169376 115 -0.000663 0.069682 -0.204165 116 -0.001197 0.069896 -0.202723 117 -0.000126 0.069185 -0.202801 118 -0.000649 0.067981 -0.203389 119 0.000498 0.066673 -0.204353 120 0.000095 0.069586 -0.202797 121 -0.000135 0.067120 -0.341619 122 -0.000256 0.066727 -0.339350 123 0.000067 0.067940 -0.336121 124 0.000259 0.067804 -0.336050 125 -0.000073 0.066541 -0.349541 126 0.000209 0.065473 -0.350651 127 -0.000032 -0.030091 -0.205441 128 0.000017 -0.030507 -0.207949 129 0.000044 -0.030941 -0.210378 130 -0.000054 -0.030925 -0.210103 131 -0.000024 -0.028939 -0.197118 132 -0.000035 -0.028856 -0.196315 133 -0.015711 -0.011994 -2.770337 134 0.159198 0.306294 -1.543867 ---------------------------------------- Tot 0.029041 -0.486450 -0.949470 ---------------------------------------- Max 2.770337 Res 0.289671 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.770337 constrained Stress-tensor-Voigt (kbar): -18.33 -17.56 -7.36 0.06 -0.46 -0.09 (Free)E + p*V (eV/cell) -118034.5037 Target enthalpy (eV/cell) -118082.2060 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.719 1.855 -0.031 1.719 1.708 1.703 -0.089 -0.087 -0.086 0.006 0.005 0.004 0.006 0.007 2 6.737 1.857 -0.035 1.695 1.782 1.678 -0.084 -0.102 -0.083 0.007 0.006 0.003 0.006 0.008 3 6.717 1.862 -0.027 1.623 1.872 1.644 -0.075 -0.135 -0.074 0.006 0.006 0.004 0.006 0.006 4 6.749 1.848 -0.027 1.640 1.892 1.661 -0.077 -0.139 -0.078 0.006 0.006 0.004 0.006 0.006 5 6.708 1.862 -0.033 1.664 1.748 1.695 -0.082 -0.092 -0.082 0.007 0.006 0.004 0.005 0.006 6 6.757 1.846 -0.028 1.656 1.892 1.658 -0.078 -0.139 -0.079 0.006 0.006 0.004 0.006 0.006 7 6.714 1.863 -0.028 1.615 1.878 1.643 -0.072 -0.136 -0.075 0.006 0.006 0.004 0.006 0.005 8 6.738 1.859 -0.035 1.697 1.777 1.680 -0.085 -0.101 -0.083 0.007 0.006 0.004 0.006 0.008 9 6.714 1.855 -0.031 1.709 1.709 1.702 -0.087 -0.087 -0.086 0.006 0.005 0.004 0.006 0.007 10 6.752 1.846 -0.027 1.639 1.908 1.654 -0.078 -0.141 -0.077 0.006 0.006 0.003 0.006 0.006 11 6.764 1.850 -0.030 1.665 1.893 1.651 -0.078 -0.139 -0.077 0.006 0.006 0.004 0.006 0.007 12 6.722 1.856 -0.032 1.691 1.714 1.726 -0.086 -0.088 -0.089 0.008 0.006 0.004 0.005 0.006 25 6.806 1.858 -0.042 1.767 1.741 1.757 -0.103 -0.104 -0.101 0.007 0.007 0.006 0.008 0.006 26 6.809 1.858 -0.042 1.754 1.768 1.747 -0.102 -0.109 -0.101 0.007 0.008 0.005 0.008 0.007 27 6.803 1.859 -0.042 1.760 1.746 1.754 -0.103 -0.105 -0.100 0.007 0.008 0.006 0.008 0.006 28 6.803 1.859 -0.041 1.753 1.759 1.749 -0.101 -0.109 -0.100 0.007 0.008 0.005 0.008 0.007 29 6.820 1.858 -0.044 1.769 1.759 1.759 -0.106 -0.107 -0.103 0.007 0.008 0.005 0.008 0.007 30 6.795 1.858 -0.039 1.753 1.743 1.752 -0.099 -0.105 -0.100 0.006 0.007 0.006 0.007 0.006 31 6.795 1.858 -0.040 1.752 1.756 1.740 -0.100 -0.106 -0.097 0.006 0.007 0.005 0.007 0.006 32 6.817 1.858 -0.043 1.766 1.756 1.761 -0.104 -0.106 -0.104 0.007 0.008 0.005 0.008 0.007 33 6.788 1.860 -0.040 1.744 1.755 1.737 -0.099 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.817 1.858 -0.044 1.764 1.756 1.762 -0.104 -0.107 -0.104 0.007 0.008 0.005 0.008 0.007 35 6.816 1.859 -0.044 1.765 1.761 1.754 -0.105 -0.107 -0.102 0.007 0.008 0.005 0.008 0.007 36 6.789 1.860 -0.040 1.743 1.756 1.739 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.820 1.855 -0.042 1.768 1.754 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.821 1.855 -0.042 1.767 1.757 1.763 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.825 1.854 -0.042 1.770 1.758 1.766 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.006 52 6.817 1.855 -0.041 1.765 1.754 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 1.771 1.758 1.766 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.765 1.756 1.761 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.818 1.855 -0.042 1.761 1.761 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.816 1.856 -0.041 1.759 1.763 1.758 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.818 1.856 -0.042 1.760 1.759 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.815 1.855 -0.041 1.759 1.760 1.759 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.041 1.759 1.762 1.758 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.825 1.856 -0.043 1.766 1.760 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 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 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 11.173 0.366 0.220 1.970 1.979 1.968 1.976 1.967 0.008 0.007 0.010 0.008 0.008 0.220 0.236 0.232 14 11.151 0.280 0.288 1.964 1.972 1.962 1.979 1.961 0.009 0.007 0.008 0.007 0.009 0.238 0.242 0.225 15 11.175 0.360 0.228 1.967 1.974 1.967 1.976 1.959 0.009 0.008 0.011 0.009 0.009 0.235 0.237 0.228 16 11.140 0.329 0.240 1.960 1.976 1.963 1.977 1.956 0.010 0.008 0.010 0.008 0.010 0.231 0.236 0.226 17 11.163 0.290 0.281 1.972 1.970 1.965 1.979 1.968 0.007 0.008 0.008 0.006 0.007 0.242 0.236 0.224 18 11.153 0.355 0.223 1.963 1.980 1.968 1.979 1.966 0.008 0.007 0.009 0.007 0.009 0.216 0.234 0.231 19 11.175 0.303 0.281 1.963 1.978 1.964 1.974 1.965 0.009 0.006 0.008 0.007 0.009 0.230 0.241 0.235 20 11.162 0.298 0.275 1.968 1.977 1.965 1.972 1.971 0.007 0.006 0.008 0.007 0.007 0.227 0.236 0.236 21 11.166 0.351 0.237 1.957 1.977 1.966 1.975 1.950 0.011 0.008 0.011 0.009 0.011 0.234 0.236 0.234 22 11.158 0.295 0.277 1.969 1.976 1.965 1.972 1.970 0.007 0.007 0.008 0.007 0.008 0.226 0.235 0.236 23 11.160 0.296 0.277 1.967 1.975 1.965 1.972 1.966 0.008 0.008 0.009 0.007 0.008 0.228 0.236 0.237 24 11.169 0.357 0.234 1.953 1.973 1.965 1.979 1.954 0.011 0.009 0.011 0.008 0.011 0.235 0.235 0.235 37 11.185 0.367 0.220 1.974 1.979 1.973 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.233 0.227 0.230 38 11.166 0.342 0.232 1.973 1.979 1.973 1.979 1.973 0.006 0.005 0.007 0.006 0.007 0.229 0.224 0.232 39 11.168 0.335 0.236 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.232 40 11.186 0.371 0.218 1.973 1.978 1.973 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.232 0.225 0.232 41 11.168 0.336 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.231 42 11.184 0.365 0.221 1.973 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.224 0.232 43 11.182 0.360 0.224 1.974 1.979 1.974 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.230 0.226 0.234 44 11.183 0.364 0.223 1.974 1.979 1.974 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.232 0.224 0.231 45 11.189 0.370 0.220 1.975 1.979 1.975 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.230 0.225 0.235 46 11.174 0.343 0.232 1.974 1.978 1.972 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.231 47 11.183 0.362 0.224 1.974 1.978 1.973 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.229 0.226 0.234 48 11.183 0.364 0.222 1.974 1.979 1.974 1.978 1.973 0.006 0.005 0.008 0.005 0.006 0.232 0.224 0.232 61 11.166 0.325 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 0.232 62 11.172 0.330 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.234 63 11.171 0.329 0.239 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.166 0.323 0.241 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 65 11.171 0.330 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 66 11.167 0.324 0.241 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 67 11.171 0.339 0.232 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.174 0.342 0.231 1.975 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.230 69 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.229 70 11.172 0.342 0.231 1.975 1.980 1.974 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 71 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.229 72 11.172 0.342 0.231 1.975 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.229 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.516 1.480 0.003 0.198 0.301 0.197 0.027 0.037 0.027 0.049 0.050 0.048 0.050 0.049 134 2.619 1.664 0.004 0.193 0.284 0.183 0.021 0.029 0.016 0.042 0.049 0.043 0.049 0.042 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 240 MB siesta: ============================== Begin CG move = 2 ============================== outcoor: Atomic coordinates (fractional): 0.47186496 0.42433307 0.37920449 1 1 O 0.48758659 0.91956927 0.37720084 1 2 O 0.98155065 0.17046437 0.37869322 1 3 O 0.98424550 0.66824853 0.37563661 1 4 O 0.65362305 0.16569390 0.38013369 1 5 O 0.65110380 0.66837182 0.37571549 1 6 O 0.81764857 0.41208234 0.37894925 1 7 O 0.81403874 0.92275999 0.37548893 1 8 O 0.16365764 0.42460291 0.37922729 1 9 O 0.15143365 0.91764997 0.37613655 1 10 O 0.31801079 0.16840356 0.37780611 1 11 O 0.31783683 0.65738669 0.38027525 1 12 O 0.64678063 0.33827147 0.36625395 2 13 Zn 0.65112414 0.83200356 0.36505144 2 14 Zn 0.98857618 0.33601453 0.36638679 2 15 Zn 0.98643208 0.83499831 0.36586002 2 16 Zn 0.31759701 0.32744958 0.36366473 2 17 Zn 0.31562859 0.83061353 0.36762269 2 18 Zn 0.48244489 0.08962442 0.36694370 2 19 Zn 0.48761512 0.58864078 0.36340044 2 20 Zn 0.14867866 0.08751725 0.36787197 2 21 Zn 0.14783796 0.58868265 0.36342728 2 22 Zn 0.82119062 0.09152810 0.36366041 2 23 Zn 0.81763775 0.57802954 0.36783743 2 24 Zn 0.64995650 0.32947391 0.32362275 1 25 O 0.65063948 0.82955422 0.32270407 1 26 O 0.98542074 0.32990935 0.32353064 1 27 O 0.98443642 0.82965266 0.32275159 1 28 O 0.31769406 0.32946641 0.32215496 1 29 O 0.31805197 0.82752257 0.32405771 1 30 O 0.48513663 0.08131424 0.32374173 1 31 O 0.48324884 0.58027017 0.32180838 1 32 O 0.15053331 0.08123968 0.32363836 1 33 O 0.15226576 0.58021599 0.32182542 1 34 O 0.81743275 0.08198791 0.32178051 1 35 O 0.81755508 0.57859521 0.32354599 1 36 O 0.81780095 0.41269070 0.30947416 2 37 Zn 0.81765121 0.91232687 0.30933854 2 38 Zn 0.15055392 0.41240587 0.30896312 2 39 Zn 0.15200461 0.91319173 0.30978126 2 40 Zn 0.48475266 0.41245027 0.30897080 2 41 Zn 0.48346142 0.91317633 0.30971878 2 42 Zn 0.64952283 0.16303440 0.30848750 2 43 Zn 0.65277406 0.66283277 0.30890098 2 44 Zn 0.31767869 0.16132651 0.30893089 2 45 Zn 0.31768521 0.66422446 0.30769541 2 46 Zn 0.98598896 0.16300513 0.30869008 2 47 Zn 0.98254273 0.66273191 0.30904155 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31762171 0.50089381 0.40878558 4 133 Al 0.65341892 0.00313093 0.41020728 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 3 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -8.6731 D Electric field for dipole correction = 0.000000 0.000000 0.002397 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118084.7704 -118082.9286 -118083.0388 0.8452 -4.3546 Dipole moment in unit cell = 0.0000 0.0000 40.7154 D Electric field for dipole correction = 0.000000 -0.000000 -0.011254 Ry/Bohr/e siesta: 2 -118358.0939 -118067.8638 -118067.8658 6.0663 0.1683 Dipole moment in unit cell = 0.0000 -0.0000 -7.8326 D Electric field for dipole correction = 0.000000 0.000000 0.002165 Ry/Bohr/e siesta: 3 -118084.1125 -118082.9033 -118083.0331 0.7167 -4.4187 Dipole moment in unit cell = 0.0000 -0.0000 -3.1378 D Electric field for dipole correction = 0.000000 0.000000 0.000867 Ry/Bohr/e siesta: 4 -118084.1724 -118082.4640 -118082.4763 0.6217 -4.4361 Dipole moment in unit cell = 0.0000 -0.0000 -3.6359 D Electric field for dipole correction = 0.000000 0.000000 0.001005 Ry/Bohr/e siesta: 5 -118083.8119 -118082.5326 -118082.6304 0.4856 -4.4834 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: 6 -118083.1722 -118082.6722 -118082.7779 0.2597 -4.5751 Dipole moment in unit cell = 0.0000 -0.0000 -5.1001 D Electric field for dipole correction = 0.000000 0.000000 0.001410 Ry/Bohr/e siesta: 7 -118083.0893 -118082.7164 -118082.8311 0.2401 -4.5911 Dipole moment in unit cell = 0.0000 -0.0000 -5.0978 D Electric field for dipole correction = 0.000000 0.000000 0.001409 Ry/Bohr/e siesta: 8 -118083.0905 -118082.7160 -118082.8093 0.2406 -4.5907 Dipole moment in unit cell = 0.0000 -0.0000 -4.9649 D Electric field for dipole correction = 0.000000 0.000000 0.001372 Ry/Bohr/e siesta: 9 -118083.0555 -118082.7116 -118082.8049 0.2159 -4.6061 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: 10 -118082.9900 -118082.7444 -118082.8575 0.1211 -4.6242 Dipole moment in unit cell = 0.0000 -0.0000 -5.2109 D Electric field for dipole correction = 0.000000 0.000000 0.001440 Ry/Bohr/e siesta: 11 -118082.9860 -118082.7481 -118082.8643 0.1117 -4.6267 Dipole moment in unit cell = 0.0000 -0.0000 -5.0557 D Electric field for dipole correction = 0.000000 0.000000 0.001397 Ry/Bohr/e siesta: 12 -118082.9977 -118082.7340 -118082.8400 0.1591 -4.6325 Dipole moment in unit cell = 0.0000 -0.0000 -5.1429 D Electric field for dipole correction = 0.000000 0.000000 0.001422 Ry/Bohr/e siesta: 13 -118082.9861 -118082.7688 -118082.8772 0.2539 -4.6681 Dipole moment in unit cell = 0.0000 -0.0000 -4.8886 D Electric field for dipole correction = 0.000000 0.000000 0.001351 Ry/Bohr/e siesta: 14 -118082.9460 -118082.7742 -118082.8635 0.1103 -4.7099 Dipole moment in unit cell = 0.0000 -0.0000 -4.8260 D Electric field for dipole correction = 0.000000 0.000000 0.001334 Ry/Bohr/e siesta: 15 -118082.9405 -118082.7678 -118082.8697 0.0607 -4.7104 Dipole moment in unit cell = 0.0000 -0.0000 -4.8163 D Electric field for dipole correction = 0.000000 0.000000 0.001331 Ry/Bohr/e siesta: 16 -118082.9376 -118082.7802 -118082.8875 0.0778 -4.7188 Dipole moment in unit cell = 0.0000 -0.0000 -4.1946 D Electric field for dipole correction = 0.000000 0.000000 0.001159 Ry/Bohr/e siesta: 17 -118082.9436 -118082.7874 -118082.8924 0.1144 -4.8110 Dipole moment in unit cell = 0.0000 -0.0000 -4.2503 D Electric field for dipole correction = 0.000000 0.000000 0.001175 Ry/Bohr/e siesta: 18 -118082.9346 -118082.7947 -118082.9106 0.0427 -4.8124 Dipole moment in unit cell = 0.0000 -0.0000 -4.2930 D Electric field for dipole correction = 0.000000 0.000000 0.001187 Ry/Bohr/e siesta: 19 -118082.9343 -118082.7923 -118082.9091 0.0841 -4.8089 Dipole moment in unit cell = 0.0000 -0.0000 -4.2754 D Electric field for dipole correction = 0.000000 0.000000 0.001182 Ry/Bohr/e siesta: 20 -118082.9353 -118082.7898 -118082.9026 0.0938 -4.8145 Dipole moment in unit cell = 0.0000 -0.0000 -4.6133 D Electric field for dipole correction = 0.000000 0.000000 0.001275 Ry/Bohr/e siesta: 21 -118082.9246 -118082.7816 -118082.8966 0.0492 -4.7745 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: 22 -118082.9262 -118082.7779 -118082.8842 0.0363 -4.7602 Dipole moment in unit cell = 0.0000 -0.0000 -4.9225 D Electric field for dipole correction = 0.000000 0.000000 0.001361 Ry/Bohr/e siesta: 23 -118082.9293 -118082.7719 -118082.8736 0.0215 -4.7490 Dipole moment in unit cell = 0.0000 -0.0000 -4.8367 D Electric field for dipole correction = 0.000000 0.000000 0.001337 Ry/Bohr/e siesta: 24 -118082.9258 -118082.7746 -118082.8755 0.0167 -4.7639 Dipole moment in unit cell = 0.0000 -0.0000 -4.7446 D Electric field for dipole correction = 0.000000 0.000000 0.001311 Ry/Bohr/e siesta: 25 -118082.9235 -118082.7806 -118082.8834 0.0119 -4.7785 Dipole moment in unit cell = 0.0000 -0.0000 -4.7647 D Electric field for dipole correction = 0.000000 0.000000 0.001317 Ry/Bohr/e siesta: 26 -118082.9211 -118082.7872 -118082.8920 0.0341 -4.7744 Dipole moment in unit cell = 0.0000 -0.0000 -4.8871 D Electric field for dipole correction = 0.000000 0.000000 0.001351 Ry/Bohr/e siesta: 27 -118082.9206 -118082.8027 -118082.9084 0.0158 -4.7617 Dipole moment in unit cell = 0.0000 -0.0000 -4.8091 D Electric field for dipole correction = 0.000000 0.000000 0.001329 Ry/Bohr/e siesta: 28 -118082.9180 -118082.8116 -118082.9164 0.0106 -4.7713 Dipole moment in unit cell = 0.0000 -0.0000 -4.8445 D Electric field for dipole correction = 0.000000 0.000000 0.001339 Ry/Bohr/e siesta: 29 -118082.9184 -118082.8171 -118082.9233 0.0096 -4.7653 Dipole moment in unit cell = 0.0000 -0.0000 -4.7768 D Electric field for dipole correction = 0.000000 0.000000 0.001320 Ry/Bohr/e siesta: 30 -118082.9172 -118082.8389 -118082.9448 0.0061 -4.7698 Dipole moment in unit cell = 0.0000 -0.0000 -4.7692 D Electric field for dipole correction = 0.000000 0.000000 0.001318 Ry/Bohr/e siesta: 31 -118082.9171 -118082.8408 -118082.9471 0.0060 -4.7708 Dipole moment in unit cell = 0.0000 -0.0000 -4.7533 D Electric field for dipole correction = 0.000000 0.000000 0.001314 Ry/Bohr/e siesta: 32 -118082.9168 -118082.8442 -118082.9507 0.0054 -4.7738 Dipole moment in unit cell = 0.0000 -0.0000 -4.7351 D Electric field for dipole correction = 0.000000 0.000000 0.001309 Ry/Bohr/e siesta: 33 -118082.9165 -118082.8488 -118082.9558 0.0046 -4.7752 Dipole moment in unit cell = 0.0000 -0.0000 -4.7365 D Electric field for dipole correction = 0.000000 0.000000 0.001309 Ry/Bohr/e siesta: 34 -118082.9168 -118082.8622 -118082.9694 0.0034 -4.7699 Dipole moment in unit cell = 0.0000 -0.0000 -4.7212 D Electric field for dipole correction = 0.000000 0.000000 0.001305 Ry/Bohr/e siesta: 35 -118082.9166 -118082.8646 -118082.9714 0.0033 -4.7717 Dipole moment in unit cell = 0.0000 -0.0000 -4.6950 D Electric field for dipole correction = 0.000000 0.000000 0.001298 Ry/Bohr/e siesta: 36 -118082.9166 -118082.8776 -118082.9847 0.0036 -4.7734 Dipole moment in unit cell = 0.0000 -0.0000 -4.7008 D Electric field for dipole correction = 0.000000 0.000000 0.001299 Ry/Bohr/e siesta: 37 -118082.9169 -118082.8808 -118082.9881 0.0032 -4.7720 Dipole moment in unit cell = 0.0000 -0.0000 -4.6975 D Electric field for dipole correction = 0.000000 0.000000 0.001298 Ry/Bohr/e siesta: 38 -118082.9169 -118082.8899 -118082.9969 0.0019 -4.7730 Dipole moment in unit cell = 0.0000 -0.0000 -4.6982 D Electric field for dipole correction = 0.000000 0.000000 0.001299 Ry/Bohr/e siesta: 39 -118082.9169 -118082.8945 -118083.0015 0.0016 -4.7734 Dipole moment in unit cell = 0.0000 -0.0000 -4.6964 D Electric field for dipole correction = 0.000000 0.000000 0.001298 Ry/Bohr/e siesta: 40 -118082.9167 -118082.9008 -118083.0078 0.0017 -4.7746 Dipole moment in unit cell = 0.0000 -0.0000 -4.7113 D Electric field for dipole correction = 0.000000 0.000000 0.001302 Ry/Bohr/e siesta: 41 -118082.9168 -118082.9026 -118083.0097 0.0015 -4.7726 Dipole moment in unit cell = 0.0000 -0.0000 -4.7049 D Electric field for dipole correction = 0.000000 0.000000 0.001300 Ry/Bohr/e siesta: 42 -118082.9167 -118082.9042 -118083.0111 0.0014 -4.7736 Dipole moment in unit cell = 0.0000 -0.0000 -4.7050 D Electric field for dipole correction = 0.000000 0.000000 0.001300 Ry/Bohr/e siesta: 43 -118082.9167 -118082.9070 -118083.0141 0.0011 -4.7738 Dipole moment in unit cell = 0.0000 -0.0000 -4.7046 D Electric field for dipole correction = 0.000000 0.000000 0.001300 Ry/Bohr/e siesta: 44 -118082.9167 -118082.9111 -118083.0181 0.0006 -4.7739 Dipole moment in unit cell = 0.0000 -0.0000 -4.7047 D Electric field for dipole correction = 0.000000 0.000000 0.001300 Ry/Bohr/e siesta: 45 -118082.9167 -118082.9111 -118083.0182 0.0006 -4.7738 Dipole moment in unit cell = 0.0000 -0.0000 -4.7030 D Electric field for dipole correction = 0.000000 0.000000 0.001300 Ry/Bohr/e siesta: 46 -118082.9166 -118082.9132 -118083.0203 0.0007 -4.7739 Dipole moment in unit cell = 0.0000 -0.0000 -4.7051 D Electric field for dipole correction = 0.000000 0.000000 0.001300 Ry/Bohr/e siesta: 47 -118082.9166 -118082.9126 -118083.0197 0.0005 -4.7738 Dipole moment in unit cell = 0.0000 -0.0000 -4.7050 D Electric field for dipole correction = 0.000000 0.000000 0.001300 Ry/Bohr/e siesta: E_KS(eV) = -118082.9129 siesta: Atomic forces (eV/Ang): 1 -0.657624 0.349951 1.197003 2 0.622660 0.384840 1.187531 3 0.277117 0.049455 -0.244442 4 -0.154890 -0.023128 0.122366 5 -0.132988 -1.044490 0.945983 6 0.105819 -0.306727 0.222440 7 -0.027194 0.060276 -0.332291 8 -0.599506 0.539740 1.270600 9 0.696780 0.440054 1.223469 10 0.017160 0.129393 0.098368 11 -0.285623 0.022637 0.219909 12 0.033111 -0.964041 1.206514 13 0.430344 -0.099677 0.490431 14 0.029053 -0.633802 -0.515592 15 -0.410722 0.108301 0.443306 16 -0.309593 0.083968 0.058999 17 -0.051013 -0.119493 -0.285137 18 0.244512 -0.043611 0.119009 19 -0.211301 -0.162369 -0.743797 20 0.261249 0.058722 -0.235486 21 0.102743 -0.105882 -0.018506 22 -0.272389 0.049121 -0.252678 23 0.305403 0.143847 -0.244030 24 0.016196 0.251513 -0.037824 25 -0.106189 -0.056450 0.322753 26 -0.015819 0.012896 -0.113923 27 0.069432 0.046424 0.162372 28 -0.069405 0.027434 0.079439 29 0.020966 0.030835 0.023352 30 0.093321 -0.059264 0.222817 31 -0.012385 -0.033356 -0.051695 32 -0.028255 0.000602 0.022504 33 0.051674 -0.027163 -0.057992 34 0.051651 0.008880 0.018937 35 -0.046546 -0.040096 0.041817 36 -0.016829 0.054157 -0.068747 37 0.029303 -0.026110 0.022526 38 0.014774 0.038938 -0.091182 39 -0.042039 -0.032096 -0.082049 40 -0.025178 0.033139 -0.006236 41 0.015568 -0.023871 -0.094535 42 -0.001695 -0.002348 -0.128495 43 0.022423 0.003147 -0.109101 44 0.032962 -0.049986 -0.055418 45 -0.058997 0.007487 -0.072385 46 -0.003204 -0.007603 -0.117019 47 0.028187 0.040972 0.025214 48 -0.029280 -0.008763 -0.023788 49 -0.016413 -0.050440 0.349303 50 -0.010966 0.006117 0.209180 51 0.001733 -0.002054 0.127593 52 0.051496 -0.012096 0.412557 53 0.015315 -0.011387 0.148780 54 -0.041983 0.003879 0.406903 55 -0.030800 0.033958 0.444119 56 -0.006553 -0.026891 0.488263 57 0.007425 0.027100 0.363364 58 0.000850 -0.040061 0.437789 59 0.014279 -0.017566 0.514437 60 0.002527 0.018525 0.177169 61 0.003631 0.001366 0.062630 62 -0.005606 0.056848 0.051408 63 -0.021479 0.017300 0.020523 64 0.072123 0.036359 0.014077 65 0.026856 0.015784 0.049141 66 -0.059539 0.029475 0.025871 67 -0.010327 -0.073274 -0.089154 68 -0.006824 0.029664 -0.121567 69 -0.002139 -0.049934 -0.101818 70 -0.004746 -0.038337 -0.042172 71 0.015044 -0.036331 -0.126897 72 0.015614 -0.037112 -0.053176 73 -0.000775 0.011742 -0.028894 74 -0.001072 -0.003652 -0.034970 75 0.005435 0.006980 -0.030715 76 -0.005779 0.002688 -0.012857 77 -0.000463 0.006196 -0.035609 78 0.011890 0.001798 -0.024015 79 0.001497 0.007286 0.020016 80 0.001347 -0.008784 0.018733 81 0.000318 0.003365 0.015820 82 0.003561 0.001953 0.004671 83 0.000664 0.001623 0.024247 84 -0.003298 -0.000629 0.012472 85 0.001639 0.029967 0.088269 86 -0.003157 0.037843 0.094273 87 -0.001851 0.035104 0.099041 88 -0.004470 0.036168 0.081726 89 -0.001857 0.028004 0.092587 90 0.004409 0.038113 0.100609 91 0.000661 -0.013485 -0.104675 92 -0.004539 -0.018278 -0.108255 93 0.001398 -0.009789 -0.108865 94 0.001077 -0.022770 -0.106352 95 -0.002710 -0.015938 -0.113907 96 0.002617 -0.012594 -0.105290 97 0.000273 0.023180 0.156299 98 0.001147 0.021119 0.156595 99 -0.000341 0.023762 0.157194 100 0.001083 0.021308 0.155507 101 0.000406 0.022836 0.156827 102 -0.000617 0.020705 0.156105 103 0.001895 -0.018832 0.016430 104 0.002033 -0.017348 0.014839 105 -0.001146 -0.017747 0.015857 106 -0.001572 -0.017160 0.012935 107 -0.000357 -0.016832 0.016797 108 0.000535 -0.016562 0.016731 109 -0.000009 -0.171172 -0.169085 110 0.000541 -0.168353 -0.170491 111 0.000021 -0.170017 -0.169572 112 -0.000624 -0.167620 -0.170019 113 -0.000976 -0.169461 -0.170651 114 -0.000803 -0.168596 -0.169562 115 -0.000703 0.069416 -0.204140 116 -0.001279 0.069606 -0.202834 117 0.000053 0.068910 -0.202998 118 -0.000444 0.067782 -0.203711 119 0.000324 0.066482 -0.204645 120 -0.000013 0.069315 -0.203160 121 -0.000175 0.067117 -0.341627 122 -0.000275 0.066776 -0.339335 123 0.000039 0.067932 -0.336207 124 0.000217 0.067790 -0.336064 125 -0.000004 0.066512 -0.349577 126 0.000248 0.065516 -0.350692 127 -0.000032 -0.030056 -0.205387 128 0.000015 -0.030465 -0.207897 129 0.000046 -0.030922 -0.210326 130 -0.000058 -0.030909 -0.210050 131 -0.000016 -0.028926 -0.197062 132 -0.000033 -0.028826 -0.196267 133 -0.028629 -0.024879 -3.258844 134 0.148767 0.254239 -2.070734 ---------------------------------------- Tot 0.139346 -0.994176 -0.447125 ---------------------------------------- Max 3.258844 Res 0.296109 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.258844 constrained Stress-tensor-Voigt (kbar): -18.05 -17.40 -7.19 0.10 -0.45 -0.10 (Free)E + p*V (eV/cell) -118035.9927 Target enthalpy (eV/cell) -118083.0200 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.712 1.851 -0.029 1.725 1.686 1.712 -0.090 -0.083 -0.088 0.006 0.005 0.004 0.006 0.007 2 6.720 1.858 -0.033 1.701 1.748 1.682 -0.085 -0.096 -0.083 0.006 0.005 0.003 0.006 0.007 3 6.742 1.858 -0.029 1.641 1.881 1.653 -0.077 -0.138 -0.076 0.006 0.006 0.004 0.006 0.006 4 6.753 1.848 -0.028 1.648 1.889 1.663 -0.078 -0.139 -0.078 0.006 0.006 0.004 0.006 0.006 5 6.708 1.860 -0.032 1.676 1.726 1.706 -0.085 -0.088 -0.084 0.007 0.006 0.004 0.005 0.006 6 6.765 1.847 -0.029 1.662 1.890 1.663 -0.078 -0.139 -0.080 0.006 0.006 0.004 0.006 0.007 7 6.741 1.858 -0.030 1.637 1.894 1.646 -0.075 -0.140 -0.076 0.006 0.006 0.004 0.006 0.005 8 6.719 1.859 -0.032 1.704 1.740 1.684 -0.085 -0.094 -0.083 0.006 0.005 0.003 0.006 0.007 9 6.707 1.851 -0.028 1.718 1.684 1.711 -0.088 -0.081 -0.088 0.006 0.005 0.004 0.006 0.007 10 6.758 1.846 -0.028 1.648 1.909 1.653 -0.079 -0.142 -0.076 0.006 0.006 0.004 0.006 0.006 11 6.770 1.850 -0.031 1.670 1.889 1.657 -0.079 -0.139 -0.078 0.006 0.006 0.004 0.007 0.007 12 6.715 1.852 -0.030 1.698 1.694 1.734 -0.088 -0.083 -0.090 0.008 0.006 0.004 0.005 0.006 25 6.803 1.857 -0.041 1.767 1.736 1.758 -0.103 -0.103 -0.101 0.006 0.007 0.006 0.008 0.006 26 6.814 1.858 -0.043 1.759 1.765 1.752 -0.103 -0.108 -0.102 0.007 0.008 0.005 0.008 0.007 27 6.801 1.858 -0.041 1.760 1.746 1.751 -0.102 -0.105 -0.100 0.006 0.008 0.006 0.008 0.006 28 6.805 1.859 -0.042 1.755 1.758 1.749 -0.101 -0.109 -0.100 0.007 0.008 0.005 0.008 0.007 29 6.821 1.858 -0.044 1.772 1.754 1.762 -0.106 -0.106 -0.104 0.007 0.008 0.005 0.008 0.007 30 6.795 1.857 -0.039 1.755 1.739 1.755 -0.100 -0.104 -0.101 0.006 0.007 0.006 0.007 0.006 31 6.799 1.858 -0.041 1.756 1.753 1.745 -0.101 -0.106 -0.098 0.006 0.007 0.005 0.007 0.006 32 6.818 1.858 -0.044 1.768 1.752 1.764 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 33 6.790 1.860 -0.040 1.745 1.758 1.736 -0.099 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.818 1.859 -0.044 1.767 1.752 1.765 -0.105 -0.106 -0.105 0.007 0.008 0.005 0.008 0.007 35 6.817 1.859 -0.044 1.767 1.758 1.756 -0.105 -0.107 -0.102 0.007 0.008 0.005 0.008 0.007 36 6.791 1.860 -0.040 1.743 1.760 1.738 -0.098 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.820 1.855 -0.042 1.768 1.754 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.822 1.855 -0.042 1.768 1.757 1.764 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.826 1.854 -0.042 1.771 1.758 1.767 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.765 1.754 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.827 1.854 -0.042 1.771 1.757 1.767 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.766 1.755 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.819 1.855 -0.042 1.762 1.760 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.816 1.855 -0.041 1.759 1.763 1.758 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.818 1.856 -0.042 1.761 1.760 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.815 1.855 -0.041 1.759 1.760 1.759 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.041 1.759 1.762 1.758 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.826 1.856 -0.043 1.767 1.759 1.769 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 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 6.830 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 6.831 1.855 -0.043 1.771 1.766 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 0.006 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 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 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.042 1.766 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 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 11.185 0.384 0.210 1.972 1.980 1.970 1.977 1.969 0.007 0.007 0.009 0.008 0.008 0.218 0.236 0.231 14 11.149 0.278 0.287 1.966 1.972 1.962 1.979 1.963 0.009 0.007 0.008 0.006 0.008 0.239 0.240 0.225 15 11.180 0.366 0.223 1.968 1.976 1.969 1.977 1.962 0.008 0.008 0.010 0.008 0.008 0.235 0.237 0.226 16 11.149 0.338 0.236 1.961 1.976 1.964 1.977 1.959 0.010 0.008 0.010 0.008 0.010 0.233 0.236 0.226 17 11.160 0.287 0.283 1.974 1.970 1.964 1.979 1.969 0.007 0.007 0.008 0.006 0.006 0.241 0.235 0.223 18 11.166 0.371 0.214 1.965 1.980 1.969 1.980 1.969 0.008 0.007 0.009 0.007 0.009 0.214 0.234 0.232 19 11.169 0.297 0.282 1.965 1.978 1.965 1.974 1.967 0.008 0.006 0.008 0.007 0.009 0.230 0.239 0.234 20 11.160 0.296 0.277 1.969 1.977 1.964 1.973 1.973 0.007 0.006 0.008 0.007 0.007 0.226 0.234 0.235 21 11.164 0.349 0.236 1.958 1.978 1.967 1.976 1.953 0.010 0.008 0.010 0.008 0.010 0.233 0.235 0.233 22 11.156 0.293 0.279 1.970 1.977 1.964 1.972 1.971 0.007 0.006 0.008 0.007 0.007 0.226 0.234 0.234 23 11.157 0.292 0.279 1.968 1.976 1.964 1.972 1.968 0.008 0.007 0.009 0.007 0.008 0.228 0.235 0.236 24 11.168 0.354 0.234 1.955 1.975 1.966 1.980 1.956 0.010 0.008 0.010 0.007 0.010 0.234 0.235 0.234 37 11.187 0.370 0.219 1.975 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.227 0.230 38 11.166 0.341 0.232 1.973 1.979 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.229 0.224 0.232 39 11.168 0.335 0.236 1.975 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.232 40 11.188 0.373 0.217 1.974 1.979 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.233 0.225 0.231 41 11.169 0.337 0.234 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.184 0.365 0.220 1.974 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.232 0.225 0.232 43 11.184 0.361 0.223 1.975 1.979 1.974 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.226 0.234 44 11.184 0.364 0.223 1.974 1.979 1.975 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.232 45 11.190 0.369 0.221 1.975 1.979 1.975 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.229 0.225 0.235 46 11.175 0.344 0.232 1.975 1.978 1.972 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.231 47 11.185 0.363 0.224 1.974 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.230 0.226 0.234 48 11.184 0.365 0.222 1.974 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.231 0.224 0.232 61 11.166 0.325 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 0.232 62 11.172 0.330 0.238 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.234 63 11.171 0.328 0.239 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.233 64 11.166 0.323 0.241 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.233 65 11.172 0.330 0.238 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 66 11.167 0.324 0.241 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 67 11.171 0.339 0.232 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.174 0.342 0.231 1.975 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.230 0.230 0.230 69 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.229 70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 71 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 72 11.172 0.342 0.231 1.975 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.229 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 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 0.006 0.228 0.229 0.228 93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 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 0.006 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 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.472 1.355 0.004 0.211 0.306 0.211 0.037 0.042 0.036 0.056 0.051 0.054 0.051 0.057 134 2.588 1.580 0.003 0.201 0.295 0.194 0.026 0.033 0.020 0.046 0.049 0.046 0.049 0.046 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 247 MB siesta: ============================== Begin CG move = 3 ============================== outcoor: Atomic coordinates (fractional): 0.46739541 0.42644311 0.38009704 1 1 O 0.49075689 0.92103124 0.37821800 1 2 O 0.98238799 0.16983764 0.37815975 1 3 O 0.98450608 0.66835148 0.37569977 1 4 O 0.65270101 0.16058677 0.38076827 1 5 O 0.65080509 0.66853403 0.37581858 1 6 O 0.81759572 0.41306301 0.37838642 1 7 O 0.81070824 0.92460238 0.37654058 1 8 O 0.16821154 0.42696330 0.38010900 1 9 O 0.15156446 0.91745918 0.37617732 1 10 O 0.31826877 0.16858700 0.37790132 1 11 O 0.31794405 0.65298581 0.38122071 1 12 O 0.65052076 0.33853755 0.36671365 2 13 Zn 0.65130478 0.82836345 0.36425235 2 14 Zn 0.98479862 0.33416814 0.36697150 2 15 Zn 0.98826962 0.83411005 0.36577797 2 16 Zn 0.31751170 0.32578090 0.36337738 2 17 Zn 0.31368863 0.83081722 0.36745674 2 18 Zn 0.48002238 0.09239676 0.36612135 2 19 Zn 0.48924512 0.58933720 0.36308318 2 20 Zn 0.14703804 0.08842559 0.36789559 2 21 Zn 0.14620324 0.58942163 0.36312397 2 22 Zn 0.82457974 0.09587600 0.36354241 2 23 Zn 0.81760405 0.57646638 0.36784992 2 24 Zn 0.64959774 0.32931628 0.32374514 1 25 O 0.65064997 0.82969958 0.32275021 1 26 O 0.98573836 0.33010209 0.32355258 1 27 O 0.98411831 0.82978060 0.32279178 1 28 O 0.31770652 0.32968601 0.32225959 1 29 O 0.31833219 0.82738143 0.32421394 1 30 O 0.48509362 0.08121112 0.32378605 1 31 O 0.48302884 0.58015425 0.32190916 1 32 O 0.15067841 0.08119318 0.32358385 1 33 O 0.15251580 0.58009759 0.32191690 1 34 O 0.81727257 0.08183207 0.32183044 1 35 O 0.81758955 0.57863807 0.32348021 1 36 O 0.81787522 0.41302462 0.30948030 2 37 Zn 0.81759783 0.91213838 0.30924223 2 38 Zn 0.15056026 0.41241510 0.30886374 2 39 Zn 0.15185141 0.91330600 0.30977235 2 40 Zn 0.48467368 0.41251697 0.30886346 2 41 Zn 0.48365662 0.91321148 0.30962664 2 42 Zn 0.64940728 0.16288784 0.30841817 2 43 Zn 0.65302888 0.66293516 0.30889239 2 44 Zn 0.31765459 0.16114868 0.30890566 2 45 Zn 0.31767543 0.66421969 0.30759399 2 46 Zn 0.98612854 0.16290312 0.30871915 2 47 Zn 0.98228217 0.66276126 0.30902591 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31758209 0.50086158 0.40671480 4 133 Al 0.65408535 0.00431907 0.40916367 4 134 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 -9.9859 D Electric field for dipole correction = 0.000000 0.000000 0.002760 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118086.8471 -118084.1873 -118084.2945 0.8763 -4.1878 Dipole moment in unit cell = 0.0000 0.0000 42.5358 D Electric field for dipole correction = 0.000000 -0.000000 -0.011757 Ry/Bohr/e siesta: 2 -118372.8551 -118069.1300 -118069.1302 17.8688 0.3492 Dipole moment in unit cell = 0.0000 -0.0000 -9.2922 D Electric field for dipole correction = 0.000000 0.000000 0.002568 Ry/Bohr/e siesta: 3 -118086.3613 -118084.1998 -118084.3496 0.8229 -4.2084 Dipole moment in unit cell = 0.0000 -0.0000 -2.7406 D Electric field for dipole correction = 0.000000 0.000000 0.000758 Ry/Bohr/e siesta: 4 -118084.9788 -118083.8972 -118083.8974 0.6369 -4.5128 Dipole moment in unit cell = 0.0000 -0.0000 -3.4054 D Electric field for dipole correction = 0.000000 0.000000 0.000941 Ry/Bohr/e siesta: 5 -118084.5534 -118083.9506 -118084.0478 0.4907 -4.5354 Dipole moment in unit cell = 0.0000 -0.0000 -4.1321 D Electric field for dipole correction = 0.000000 0.000000 0.001142 Ry/Bohr/e siesta: 6 -118084.3162 -118084.0146 -118084.1225 0.3386 -4.5581 Dipole moment in unit cell = 0.0000 -0.0000 -4.1108 D Electric field for dipole correction = 0.000000 0.000000 0.001136 Ry/Bohr/e siesta: 7 -118084.3153 -118084.0133 -118084.0955 0.3388 -4.5581 Dipole moment in unit cell = 0.0000 -0.0000 -4.1688 D Electric field for dipole correction = 0.000000 0.000000 0.001152 Ry/Bohr/e siesta: 8 -118084.2595 -118084.0249 -118084.1079 0.3230 -4.5643 Dipole moment in unit cell = 0.0000 -0.0000 -4.7399 D Electric field for dipole correction = 0.000000 0.000000 0.001310 Ry/Bohr/e siesta: 9 -118084.2445 -118084.1026 -118084.1887 0.4624 -4.5760 Dipole moment in unit cell = 0.0000 -0.0000 -4.8884 D Electric field for dipole correction = 0.000000 0.000000 0.001351 Ry/Bohr/e siesta: 10 -118084.2484 -118084.1066 -118084.1775 0.4639 -4.5617 Dipole moment in unit cell = 0.0000 -0.0000 -4.8998 D Electric field for dipole correction = 0.000000 0.000000 0.001354 Ry/Bohr/e siesta: 11 -118084.2589 -118084.1038 -118084.1557 0.4734 -4.5665 Dipole moment in unit cell = 0.0000 -0.0000 -4.2420 D Electric field for dipole correction = 0.000000 0.000000 0.001173 Ry/Bohr/e siesta: 12 -118084.2628 -118084.0294 -118084.0777 0.4523 -4.6742 Dipole moment in unit cell = 0.0000 -0.0000 -4.5167 D Electric field for dipole correction = 0.000000 0.000000 0.001248 Ry/Bohr/e siesta: 13 -118084.1658 -118084.0494 -118084.1263 0.3679 -4.6120 Dipole moment in unit cell = 0.0000 -0.0000 -4.1890 D Electric field for dipole correction = 0.000000 0.000000 0.001158 Ry/Bohr/e siesta: 14 -118084.1005 -118084.0080 -118084.0653 0.1813 -4.6453 Dipole moment in unit cell = 0.0000 -0.0000 -4.3010 D Electric field for dipole correction = 0.000000 0.000000 0.001189 Ry/Bohr/e siesta: 15 -118084.1121 -118084.0205 -118084.1001 0.2236 -4.6332 Dipole moment in unit cell = 0.0000 -0.0000 -4.2796 D Electric field for dipole correction = 0.000000 0.000000 0.001183 Ry/Bohr/e siesta: 16 -118084.0953 -118084.0192 -118084.0915 0.1632 -4.6333 Dipole moment in unit cell = 0.0000 -0.0000 -4.2865 D Electric field for dipole correction = 0.000000 0.000000 0.001185 Ry/Bohr/e siesta: 17 -118084.0928 -118084.0204 -118084.1010 0.1443 -4.6321 Dipole moment in unit cell = 0.0000 -0.0000 -4.1323 D Electric field for dipole correction = 0.000000 0.000000 0.001142 Ry/Bohr/e siesta: 18 -118084.1357 -118084.0166 -118084.0978 0.3359 -4.6830 Dipole moment in unit cell = 0.0000 -0.0000 -3.8510 D Electric field for dipole correction = 0.000000 0.000000 0.001064 Ry/Bohr/e siesta: 19 -118084.0690 -118084.0257 -118084.0962 0.0791 -4.7317 Dipole moment in unit cell = 0.0000 -0.0000 -3.8751 D Electric field for dipole correction = 0.000000 0.000000 0.001071 Ry/Bohr/e siesta: 20 -118084.0578 -118084.0383 -118084.1388 0.0708 -4.7275 Dipole moment in unit cell = 0.0000 -0.0000 -3.9339 D Electric field for dipole correction = 0.000000 0.000000 0.001087 Ry/Bohr/e siesta: 21 -118084.0607 -118084.0568 -118084.1601 0.1622 -4.7282 Dipole moment in unit cell = 0.0000 -0.0000 -3.7740 D Electric field for dipole correction = 0.000000 0.000000 0.001043 Ry/Bohr/e siesta: 22 -118084.0491 -118084.0395 -118084.1352 0.0892 -4.7435 Dipole moment in unit cell = 0.0000 -0.0000 -3.8019 D Electric field for dipole correction = 0.000000 0.000000 0.001051 Ry/Bohr/e siesta: 23 -118084.0525 -118084.0022 -118084.1156 0.0985 -4.7427 Dipole moment in unit cell = 0.0000 -0.0000 -4.0101 D Electric field for dipole correction = 0.000000 0.000000 0.001108 Ry/Bohr/e siesta: 24 -118084.0394 -118083.9931 -118084.1016 0.0346 -4.7131 Dipole moment in unit cell = 0.0000 -0.0000 -4.0213 D Electric field for dipole correction = 0.000000 0.000000 0.001111 Ry/Bohr/e siesta: 25 -118084.0429 -118083.9818 -118084.0811 0.0305 -4.7172 Dipole moment in unit cell = 0.0000 -0.0000 -4.0158 D Electric field for dipole correction = 0.000000 0.000000 0.001110 Ry/Bohr/e siesta: 26 -118084.0530 -118083.9445 -118084.0400 0.0567 -4.7309 Dipole moment in unit cell = 0.0000 -0.0000 -4.1393 D Electric field for dipole correction = 0.000000 0.000000 0.001144 Ry/Bohr/e siesta: 27 -118084.0503 -118083.9108 -118084.0027 0.0367 -4.7155 Dipole moment in unit cell = 0.0000 -0.0000 -4.1285 D Electric field for dipole correction = 0.000000 0.000000 0.001141 Ry/Bohr/e siesta: 28 -118084.0503 -118083.9094 -118083.9975 0.0413 -4.7168 Dipole moment in unit cell = 0.0000 -0.0000 -4.1068 D Electric field for dipole correction = 0.000000 0.000000 0.001135 Ry/Bohr/e siesta: 29 -118084.0480 -118083.9121 -118084.0003 0.0366 -4.7202 Dipole moment in unit cell = 0.0000 -0.0000 -4.1014 D Electric field for dipole correction = 0.000000 0.000000 0.001134 Ry/Bohr/e siesta: 30 -118084.0472 -118083.9146 -118084.0049 0.0381 -4.7217 Dipole moment in unit cell = 0.0000 -0.0000 -4.2122 D Electric field for dipole correction = 0.000000 0.000000 0.001164 Ry/Bohr/e siesta: 31 -118084.0444 -118083.9213 -118084.0121 0.0306 -4.7058 Dipole moment in unit cell = 0.0000 -0.0000 -4.2459 D Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e siesta: 32 -118084.0434 -118083.9249 -118084.0135 0.0199 -4.6982 Dipole moment in unit cell = 0.0000 -0.0000 -4.2334 D Electric field for dipole correction = 0.000000 0.000000 0.001170 Ry/Bohr/e siesta: 33 -118084.0423 -118083.9399 -118084.0286 0.0174 -4.6985 Dipole moment in unit cell = 0.0000 -0.0000 -4.1467 D Electric field for dipole correction = 0.000000 0.000000 0.001146 Ry/Bohr/e siesta: 34 -118084.0389 -118083.9831 -118084.0723 0.0085 -4.7064 Dipole moment in unit cell = 0.0000 -0.0000 -4.1869 D Electric field for dipole correction = 0.000000 0.000000 0.001157 Ry/Bohr/e siesta: 35 -118084.0400 -118083.9830 -118084.0755 0.0117 -4.6999 Dipole moment in unit cell = 0.0000 -0.0000 -4.1759 D Electric field for dipole correction = 0.000000 0.000000 0.001154 Ry/Bohr/e siesta: 36 -118084.0395 -118083.9877 -118084.0788 0.0106 -4.7006 Dipole moment in unit cell = 0.0000 -0.0000 -4.1733 D Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e siesta: 37 -118084.0394 -118083.9881 -118084.0797 0.0107 -4.7010 Dipole moment in unit cell = 0.0000 -0.0000 -4.1670 D Electric field for dipole correction = 0.000000 0.000000 0.001152 Ry/Bohr/e siesta: 38 -118084.0391 -118083.9904 -118084.0821 0.0094 -4.7016 Dipole moment in unit cell = 0.0000 -0.0000 -4.1629 D Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e siesta: 39 -118084.0388 -118083.9908 -118084.0830 0.0090 -4.7026 Dipole moment in unit cell = 0.0000 -0.0000 -4.1637 D Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e siesta: 40 -118084.0388 -118083.9937 -118084.0861 0.0075 -4.7021 Dipole moment in unit cell = 0.0000 -0.0000 -4.1647 D Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e siesta: 41 -118084.0389 -118083.9945 -118084.0868 0.0084 -4.7021 Dipole moment in unit cell = 0.0000 -0.0000 -4.1656 D Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e siesta: 42 -118084.0388 -118083.9978 -118084.0901 0.0072 -4.7016 Dipole moment in unit cell = 0.0000 -0.0000 -4.1655 D Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e siesta: 43 -118084.0388 -118084.0074 -118084.0998 0.0056 -4.7009 Dipole moment in unit cell = 0.0000 -0.0000 -4.1716 D Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e siesta: 44 -118084.0390 -118084.0135 -118084.1058 0.0039 -4.6989 Dipole moment in unit cell = 0.0000 -0.0000 -4.1678 D Electric field for dipole correction = 0.000000 0.000000 0.001152 Ry/Bohr/e siesta: 45 -118084.0389 -118084.0152 -118084.1070 0.0034 -4.6992 Dipole moment in unit cell = 0.0000 -0.0000 -4.1589 D Electric field for dipole correction = 0.000000 0.000000 0.001150 Ry/Bohr/e siesta: 46 -118084.0388 -118084.0209 -118084.1129 0.0025 -4.6999 Dipole moment in unit cell = 0.0000 -0.0000 -4.1592 D Electric field for dipole correction = 0.000000 0.000000 0.001150 Ry/Bohr/e siesta: 47 -118084.0388 -118084.0222 -118084.1143 0.0024 -4.6997 Dipole moment in unit cell = 0.0000 -0.0000 -4.1592 D Electric field for dipole correction = 0.000000 0.000000 0.001150 Ry/Bohr/e siesta: 48 -118084.0388 -118084.0238 -118084.1159 0.0022 -4.6994 Dipole moment in unit cell = 0.0000 -0.0000 -4.1597 D Electric field for dipole correction = 0.000000 0.000000 0.001150 Ry/Bohr/e siesta: 49 -118084.0389 -118084.0261 -118084.1183 0.0019 -4.6989 Dipole moment in unit cell = 0.0000 -0.0000 -4.1594 D Electric field for dipole correction = 0.000000 0.000000 0.001150 Ry/Bohr/e siesta: 50 -118084.0388 -118084.0262 -118084.1184 0.0018 -4.6990 Dipole moment in unit cell = 0.0000 -0.0000 -4.1604 D Electric field for dipole correction = 0.000000 0.000000 0.001150 Ry/Bohr/e siesta: 51 -118084.0388 -118084.0265 -118084.1187 0.0018 -4.6989 Dipole moment in unit cell = 0.0000 -0.0000 -4.1598 D Electric field for dipole correction = 0.000000 0.000000 0.001150 Ry/Bohr/e siesta: 52 -118084.0389 -118084.0280 -118084.1201 0.0014 -4.6990 Dipole moment in unit cell = 0.0000 -0.0000 -4.1563 D Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e siesta: 53 -118084.0388 -118084.0332 -118084.1253 0.0008 -4.6995 Dipole moment in unit cell = 0.0000 -0.0000 -4.1556 D Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e siesta: 54 -118084.0389 -118084.0335 -118084.1256 0.0007 -4.6996 Dipole moment in unit cell = 0.0000 -0.0000 -4.1566 D Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e siesta: 55 -118084.0389 -118084.0336 -118084.1258 0.0005 -4.6996 Dipole moment in unit cell = 0.0000 -0.0000 -4.1577 D Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e siesta: 56 -118084.0390 -118084.0337 -118084.1257 0.0006 -4.6995 Dipole moment in unit cell = 0.0000 -0.0000 -4.1578 D Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e siesta: 57 -118084.0390 -118084.0336 -118084.1257 0.0006 -4.6995 Dipole moment in unit cell = 0.0000 -0.0000 -4.1581 D Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e siesta: 58 -118084.0390 -118084.0335 -118084.1255 0.0005 -4.6996 Dipole moment in unit cell = 0.0000 -0.0000 -4.1578 D Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e siesta: 59 -118084.0389 -118084.0334 -118084.1254 0.0005 -4.6997 Dipole moment in unit cell = 0.0000 -0.0000 -4.1576 D Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e siesta: E_KS(eV) = -118084.0333 siesta: Atomic forces (eV/Ang): 1 -0.515186 0.287410 1.311940 2 0.684039 0.355689 1.126424 3 0.428083 0.335139 0.293436 4 -0.346114 -0.086486 0.176151 5 -0.028011 -0.754003 1.096839 6 0.247985 -0.682192 0.349374 7 0.007994 -0.149992 0.101589 8 -0.676450 0.609045 1.199184 9 0.634214 0.394904 1.379478 10 -0.006893 0.305716 0.158833 11 -0.603546 0.020043 0.352906 12 0.034904 -0.773637 1.247490 13 -0.201670 -0.358276 0.487609 14 0.039151 0.293377 -0.331167 15 0.156107 0.319231 0.326984 16 -0.662132 0.231934 0.160393 17 -0.075943 0.049971 -0.154108 18 0.632128 -0.103331 0.344603 19 -0.036758 -0.505652 -0.810678 20 0.256542 -0.062039 -0.112374 21 0.521723 -0.523677 -0.094608 22 -0.273740 -0.101661 -0.158021 23 -0.050980 -0.326456 -0.389314 24 0.048541 0.922167 -0.114429 25 -0.116503 -0.064747 0.469745 26 -0.038055 -0.001373 -0.317193 27 0.044396 0.031686 0.259385 28 -0.055497 0.016089 0.093513 29 0.041541 0.013621 -0.070894 30 0.117024 -0.075365 0.231619 31 -0.006509 -0.044446 -0.192055 32 -0.013794 0.024551 -0.073716 33 0.072108 -0.038053 -0.050237 34 0.055784 0.040958 -0.064615 35 -0.061480 -0.034666 0.039024 36 -0.046201 0.094530 -0.059906 37 0.043974 -0.124915 0.035065 38 0.052639 0.137436 -0.059046 39 -0.083942 -0.065442 -0.031082 40 -0.015216 0.030382 -0.000939 41 0.050189 -0.061788 -0.048696 42 -0.050541 -0.018627 -0.134643 43 0.074635 0.047948 -0.135449 44 0.027146 -0.124849 -0.099513 45 -0.113448 0.067143 -0.112008 46 -0.005540 0.000799 -0.096200 47 0.022803 0.105118 0.000746 48 -0.008320 -0.014894 -0.035213 49 -0.029087 -0.051756 0.346131 50 -0.025754 0.002486 0.207922 51 0.021146 0.009302 0.113725 52 0.063506 -0.027232 0.425032 53 0.008889 -0.005761 0.149922 54 -0.038690 0.002980 0.431502 55 -0.044362 0.027304 0.456845 56 -0.022254 -0.015921 0.514598 57 0.004163 0.021324 0.363482 58 0.011226 -0.036541 0.449544 59 0.030807 -0.011625 0.535238 60 0.008592 0.019543 0.187150 61 0.021231 0.011959 0.047620 62 -0.000009 0.044653 0.044246 63 -0.024551 0.028574 -0.010851 64 0.081009 0.038626 -0.014870 65 0.012537 0.018411 0.044320 66 -0.074317 0.027401 0.001055 67 -0.017662 -0.078320 -0.114864 68 -0.024162 0.037210 -0.149098 69 -0.015757 -0.060172 -0.102652 70 0.003657 -0.041383 -0.058620 71 0.035983 -0.031728 -0.143152 72 0.024267 -0.042518 -0.086014 73 -0.003939 0.009548 -0.021823 74 -0.002601 -0.001448 -0.028509 75 0.005665 0.004567 -0.017954 76 -0.007271 0.002720 0.001291 77 0.002770 0.004742 -0.030069 78 0.014911 0.002636 -0.013635 79 0.003424 0.008190 0.031304 80 0.004607 -0.010209 0.032150 81 0.002271 0.005287 0.019347 82 0.002813 0.002299 0.012493 83 -0.003196 0.001120 0.033277 84 -0.005688 -0.000095 0.025139 85 0.001758 0.031125 0.086916 86 -0.004366 0.038083 0.090160 87 -0.004189 0.034641 0.093343 88 -0.005881 0.035705 0.073433 89 0.000254 0.028419 0.086294 90 0.007010 0.037342 0.094463 91 -0.001920 -0.014621 -0.109484 92 -0.006592 -0.016315 -0.112376 93 0.003326 -0.010083 -0.111273 94 0.002608 -0.021290 -0.111758 95 -0.002047 -0.017641 -0.120576 96 0.003055 -0.012353 -0.113049 97 0.000772 0.023314 0.158530 98 0.001495 0.021340 0.159374 99 -0.000380 0.023534 0.158334 100 0.001329 0.021351 0.157246 101 -0.000167 0.022822 0.158783 102 -0.001234 0.020934 0.158672 103 0.001482 -0.019017 0.017873 104 0.001557 -0.018018 0.016512 105 -0.001313 -0.017776 0.018200 106 -0.001680 -0.017663 0.015555 107 0.000210 -0.016937 0.018361 108 0.000989 -0.017282 0.018674 109 0.000150 -0.170543 -0.169872 110 0.000583 -0.168026 -0.171460 111 -0.000370 -0.169538 -0.169877 112 -0.001018 -0.167489 -0.170689 113 -0.000645 -0.169067 -0.170998 114 -0.000453 -0.168464 -0.170010 115 -0.000754 0.069147 -0.203990 116 -0.001370 0.069435 -0.202957 117 0.000400 0.068694 -0.203279 118 -0.000048 0.067757 -0.204238 119 0.000026 0.066345 -0.205089 120 -0.000256 0.069234 -0.203769 121 -0.000196 0.067077 -0.341586 122 -0.000289 0.066695 -0.339188 123 -0.000022 0.067858 -0.336247 124 0.000159 0.067683 -0.336038 125 0.000121 0.066415 -0.349584 126 0.000393 0.065414 -0.350673 127 -0.000031 -0.030009 -0.205313 128 0.000008 -0.030429 -0.207806 129 0.000042 -0.030906 -0.210257 130 -0.000067 -0.030912 -0.209962 131 -0.000004 -0.028914 -0.196989 132 -0.000023 -0.028813 -0.196186 133 -0.046976 -0.032783 -3.836813 134 0.129826 0.118357 -2.940855 ---------------------------------------- Tot 0.300622 -0.601678 -0.224069 ---------------------------------------- Max 3.836813 Res 0.342097 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.836813 constrained Stress-tensor-Voigt (kbar): -18.19 -17.58 -7.16 0.16 -0.44 -0.12 (Free)E + p*V (eV/cell) -118036.7908 Target enthalpy (eV/cell) -118084.1253 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.708 1.843 -0.026 1.736 1.662 1.726 -0.092 -0.077 -0.091 0.006 0.005 0.004 0.006 0.007 2 6.698 1.856 -0.029 1.709 1.701 1.689 -0.086 -0.087 -0.083 0.006 0.005 0.003 0.005 0.007 3 6.779 1.852 -0.033 1.667 1.892 1.667 -0.080 -0.141 -0.077 0.007 0.007 0.005 0.007 0.007 4 6.760 1.848 -0.029 1.659 1.882 1.668 -0.078 -0.139 -0.079 0.006 0.006 0.004 0.006 0.006 5 6.708 1.854 -0.030 1.695 1.698 1.721 -0.088 -0.083 -0.086 0.007 0.006 0.004 0.005 0.006 6 6.776 1.847 -0.031 1.671 1.885 1.672 -0.077 -0.140 -0.082 0.006 0.006 0.004 0.006 0.007 7 6.779 1.850 -0.032 1.667 1.916 1.650 -0.078 -0.145 -0.077 0.007 0.006 0.004 0.006 0.006 8 6.695 1.857 -0.028 1.714 1.686 1.691 -0.086 -0.084 -0.083 0.006 0.005 0.003 0.005 0.007 9 6.702 1.844 -0.025 1.732 1.655 1.725 -0.090 -0.075 -0.090 0.006 0.005 0.004 0.006 0.007 10 6.767 1.845 -0.029 1.660 1.909 1.654 -0.081 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 11 6.780 1.852 -0.033 1.678 1.882 1.667 -0.079 -0.139 -0.079 0.007 0.006 0.005 0.007 0.007 12 6.712 1.844 -0.027 1.711 1.670 1.747 -0.090 -0.078 -0.092 0.008 0.006 0.004 0.004 0.006 25 6.799 1.857 -0.040 1.767 1.730 1.760 -0.103 -0.102 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.821 1.859 -0.044 1.767 1.760 1.761 -0.105 -0.108 -0.104 0.007 0.008 0.005 0.008 0.007 27 6.799 1.857 -0.040 1.759 1.747 1.748 -0.102 -0.105 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.807 1.859 -0.042 1.759 1.757 1.750 -0.102 -0.108 -0.100 0.007 0.008 0.006 0.008 0.007 29 6.823 1.858 -0.044 1.777 1.747 1.766 -0.107 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.796 1.857 -0.040 1.759 1.733 1.761 -0.101 -0.103 -0.102 0.006 0.007 0.006 0.007 0.006 31 6.806 1.858 -0.042 1.762 1.748 1.754 -0.103 -0.105 -0.100 0.007 0.008 0.005 0.008 0.006 32 6.820 1.859 -0.044 1.771 1.745 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 33 6.793 1.859 -0.040 1.745 1.762 1.736 -0.099 -0.108 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.820 1.859 -0.044 1.771 1.745 1.769 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 35 6.816 1.859 -0.044 1.769 1.754 1.758 -0.105 -0.106 -0.102 0.007 0.008 0.005 0.008 0.007 36 6.795 1.859 -0.040 1.744 1.765 1.737 -0.098 -0.109 -0.097 0.006 0.008 0.006 0.007 0.006 49 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 50 6.824 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.772 1.757 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.766 1.754 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.043 1.773 1.756 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.820 1.854 -0.042 1.768 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.820 1.855 -0.042 1.763 1.759 1.764 -0.104 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.817 1.855 -0.041 1.760 1.762 1.759 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.761 1.760 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.816 1.855 -0.041 1.760 1.760 1.759 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 59 6.816 1.855 -0.041 1.759 1.761 1.759 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.827 1.855 -0.043 1.768 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.831 1.855 -0.043 1.771 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 0.006 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 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 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.731 1.759 -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 11.200 0.407 0.200 1.973 1.982 1.972 1.979 1.972 0.007 0.006 0.009 0.007 0.007 0.214 0.236 0.229 14 11.148 0.278 0.285 1.969 1.971 1.961 1.979 1.965 0.008 0.008 0.008 0.006 0.008 0.239 0.237 0.225 15 11.184 0.371 0.220 1.970 1.978 1.971 1.980 1.965 0.008 0.007 0.009 0.006 0.008 0.233 0.237 0.221 16 11.161 0.350 0.230 1.963 1.977 1.964 1.978 1.962 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.225 17 11.156 0.286 0.285 1.976 1.971 1.963 1.980 1.969 0.006 0.007 0.008 0.005 0.006 0.239 0.233 0.221 18 11.184 0.394 0.205 1.966 1.981 1.970 1.980 1.972 0.007 0.006 0.009 0.007 0.008 0.211 0.234 0.233 19 11.161 0.292 0.283 1.968 1.978 1.965 1.974 1.969 0.007 0.006 0.008 0.007 0.008 0.229 0.237 0.232 20 11.158 0.295 0.279 1.971 1.978 1.963 1.973 1.974 0.006 0.006 0.008 0.007 0.006 0.225 0.233 0.233 21 11.163 0.345 0.235 1.960 1.980 1.968 1.978 1.957 0.009 0.007 0.009 0.007 0.009 0.232 0.234 0.232 22 11.153 0.292 0.281 1.971 1.977 1.963 1.973 1.973 0.006 0.006 0.008 0.007 0.007 0.225 0.232 0.232 23 11.154 0.287 0.283 1.970 1.977 1.964 1.972 1.970 0.007 0.006 0.008 0.007 0.007 0.228 0.234 0.233 24 11.167 0.351 0.233 1.958 1.977 1.968 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.232 0.234 0.232 37 11.190 0.374 0.216 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.227 0.230 38 11.166 0.340 0.232 1.974 1.980 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.229 0.225 0.231 39 11.169 0.336 0.235 1.975 1.979 1.972 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.229 0.228 0.232 40 11.190 0.376 0.215 1.974 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.230 41 11.171 0.339 0.233 1.976 1.979 1.973 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.230 0.229 0.231 42 11.184 0.365 0.220 1.975 1.979 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.231 43 11.185 0.363 0.222 1.975 1.979 1.974 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.226 0.234 44 11.186 0.363 0.223 1.975 1.979 1.975 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.225 0.232 45 11.190 0.368 0.221 1.975 1.979 1.975 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.229 0.226 0.235 46 11.177 0.345 0.231 1.976 1.979 1.972 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.231 47 11.188 0.364 0.223 1.975 1.979 1.974 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.227 0.234 48 11.186 0.366 0.221 1.974 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.232 61 11.166 0.325 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.172 0.330 0.238 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.234 63 11.171 0.328 0.239 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.233 64 11.166 0.323 0.241 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.006 0.230 0.229 0.233 65 11.172 0.330 0.238 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 66 11.167 0.324 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.006 0.230 0.229 0.233 67 11.171 0.338 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 69 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 71 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.977 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 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.391 1.163 0.008 0.227 0.302 0.229 0.053 0.047 0.053 0.070 0.053 0.064 0.053 0.070 134 2.537 1.447 0.004 0.213 0.306 0.211 0.034 0.037 0.028 0.054 0.050 0.051 0.050 0.053 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 256 MB siesta: ============================== Begin CG move = 4 ============================== outcoor: Atomic coordinates (fractional): 0.46292585 0.42855316 0.38098959 1 1 O 0.49392720 0.92249321 0.37923517 1 2 O 0.98322533 0.16921091 0.37762629 1 3 O 0.98476667 0.66845444 0.37576292 1 4 O 0.65177896 0.15547964 0.38140284 1 5 O 0.65050639 0.66869624 0.37592168 1 6 O 0.81754286 0.41404368 0.37782359 1 7 O 0.80737773 0.92644477 0.37759223 1 8 O 0.17276544 0.42932369 0.38099071 1 9 O 0.15169527 0.91726839 0.37621809 1 10 O 0.31852674 0.16877044 0.37799653 1 11 O 0.31805126 0.64858493 0.38216616 1 12 O 0.65426089 0.33880364 0.36717334 2 13 Zn 0.65148542 0.82472333 0.36345326 2 14 Zn 0.98102106 0.33232175 0.36755622 2 15 Zn 0.99010717 0.83322179 0.36569592 2 16 Zn 0.31742638 0.32411222 0.36309002 2 17 Zn 0.31174867 0.83102092 0.36729080 2 18 Zn 0.47759987 0.09516910 0.36529899 2 19 Zn 0.49087513 0.59003361 0.36276593 2 20 Zn 0.14539743 0.08933393 0.36791921 2 21 Zn 0.14456853 0.59016062 0.36282066 2 22 Zn 0.82796886 0.10022391 0.36342441 2 23 Zn 0.81757036 0.57490322 0.36786240 2 24 Zn 0.64923898 0.32915864 0.32386753 1 25 O 0.65066045 0.82984493 0.32279636 1 26 O 0.98605597 0.33029484 0.32357452 1 27 O 0.98380020 0.82990854 0.32283197 1 28 O 0.31771898 0.32990561 0.32236421 1 29 O 0.31861241 0.82724029 0.32437016 1 30 O 0.48505060 0.08110800 0.32383038 1 31 O 0.48280883 0.58003833 0.32200993 1 32 O 0.15082351 0.08114668 0.32352934 1 33 O 0.15276583 0.57997919 0.32200837 1 34 O 0.81711238 0.08167624 0.32188038 1 35 O 0.81762402 0.57868094 0.32341443 1 36 O 0.81794948 0.41335855 0.30948644 2 37 Zn 0.81754446 0.91194988 0.30914592 2 38 Zn 0.15056660 0.41242433 0.30876436 2 39 Zn 0.15169821 0.91342028 0.30976343 2 40 Zn 0.48459470 0.41258367 0.30875613 2 41 Zn 0.48385182 0.91324663 0.30953450 2 42 Zn 0.64929174 0.16274127 0.30834884 2 43 Zn 0.65328369 0.66303755 0.30888380 2 44 Zn 0.31763050 0.16097086 0.30888042 2 45 Zn 0.31766566 0.66421492 0.30749256 2 46 Zn 0.98626813 0.16280110 0.30874822 2 47 Zn 0.98202160 0.66279062 0.30901028 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31754247 0.50082935 0.40464403 4 133 Al 0.65475178 0.00550720 0.40812007 4 134 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 -9.6273 D Electric field for dipole correction = 0.000000 0.000000 0.002661 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.3145 -118085.3313 -118085.4233 0.7523 -4.1458 Dipole moment in unit cell = 0.0000 0.0000 37.2382 D Electric field for dipole correction = 0.000000 -0.000000 -0.010293 Ry/Bohr/e siesta: 2 -118285.6893 -118074.0129 -118074.0130 5.3296 -0.1818 Dipole moment in unit cell = 0.0000 -0.0000 -8.8055 D Electric field for dipole correction = 0.000000 0.000000 0.002434 Ry/Bohr/e siesta: 3 -118086.8103 -118085.3254 -118085.4747 0.6901 -4.1546 Dipole moment in unit cell = 0.0000 -0.0000 -2.9106 D Electric field for dipole correction = 0.000000 0.000000 0.000804 Ry/Bohr/e siesta: 4 -118085.5900 -118084.9105 -118084.9105 0.5715 -4.4262 Dipole moment in unit cell = 0.0000 -0.0000 -3.5852 D Electric field for dipole correction = 0.000000 0.000000 0.000991 Ry/Bohr/e siesta: 5 -118085.3145 -118084.9876 -118085.0734 0.4507 -4.4610 Dipole moment in unit cell = 0.0000 -0.0000 -3.5849 D Electric field for dipole correction = 0.000000 0.000000 0.000991 Ry/Bohr/e siesta: 6 -118085.3190 -118084.9872 -118085.0634 0.4513 -4.4598 Dipole moment in unit cell = 0.0000 -0.0000 -3.9149 D Electric field for dipole correction = 0.000000 0.000000 0.001082 Ry/Bohr/e siesta: 7 -118085.0794 -118085.0311 -118085.1070 0.3430 -4.5047 Dipole moment in unit cell = 0.0000 -0.0000 -4.4144 D Electric field for dipole correction = 0.000000 0.000000 0.001220 Ry/Bohr/e siesta: 8 -118085.0500 -118085.0827 -118085.1686 0.2815 -4.4906 Dipole moment in unit cell = 0.0000 -0.0000 -4.6162 D Electric field for dipole correction = 0.000000 0.000000 0.001276 Ry/Bohr/e siesta: 9 -118085.1032 -118085.1008 -118085.1546 0.2951 -4.4786 Dipole moment in unit cell = 0.0000 -0.0000 -4.4919 D Electric field for dipole correction = 0.000000 0.000000 0.001242 Ry/Bohr/e siesta: 10 -118085.1354 -118085.0850 -118085.1171 0.3211 -4.4849 Dipole moment in unit cell = 0.0000 -0.0000 -4.2844 D Electric field for dipole correction = 0.000000 0.000000 0.001184 Ry/Bohr/e siesta: 11 -118085.1385 -118085.0589 -118085.0744 0.3459 -4.5015 Dipole moment in unit cell = 0.0000 -0.0000 -4.4261 D Electric field for dipole correction = 0.000000 0.000000 0.001223 Ry/Bohr/e siesta: 12 -118085.1692 -118085.0635 -118085.0772 0.3596 -4.4871 Dipole moment in unit cell = 0.0000 -0.0000 -4.4596 D Electric field for dipole correction = 0.000000 0.000000 0.001233 Ry/Bohr/e siesta: 13 -118085.2292 -118085.0336 -118085.0450 0.3811 -4.4876 Dipole moment in unit cell = 0.0000 -0.0000 -4.1189 D Electric field for dipole correction = 0.000000 0.000000 0.001138 Ry/Bohr/e siesta: 14 -118085.1814 -118084.9834 -118084.9962 0.3372 -4.5138 Dipole moment in unit cell = 0.0000 -0.0000 -4.0802 D Electric field for dipole correction = 0.000000 0.000000 0.001128 Ry/Bohr/e siesta: 15 -118085.2099 -118084.9646 -118084.9907 0.3407 -4.5243 Dipole moment in unit cell = 0.0000 -0.0000 -3.9161 D Electric field for dipole correction = 0.000000 0.000000 0.001082 Ry/Bohr/e siesta: 16 -118085.2159 -118084.9746 -118085.0067 0.3621 -4.5629 Dipole moment in unit cell = 0.0000 -0.0000 -3.8529 D Electric field for dipole correction = 0.000000 0.000000 0.001065 Ry/Bohr/e siesta: 17 -118085.2627 -118084.9835 -118085.0204 0.3720 -4.5811 Dipole moment in unit cell = 0.0000 -0.0000 -3.7341 D Electric field for dipole correction = 0.000000 0.000000 0.001032 Ry/Bohr/e siesta: 18 -118085.2550 -118084.9865 -118085.0234 0.3825 -4.6043 Dipole moment in unit cell = 0.0000 -0.0000 -4.0152 D Electric field for dipole correction = 0.000000 0.000000 0.001110 Ry/Bohr/e siesta: 19 -118085.0529 -118085.0359 -118085.0779 0.2984 -4.5267 Dipole moment in unit cell = 0.0000 -0.0000 -4.1771 D Electric field for dipole correction = 0.000000 0.000000 0.001155 Ry/Bohr/e siesta: 20 -118085.1137 -118085.0778 -118085.1021 0.3640 -4.5571 Dipole moment in unit cell = 0.0000 -0.0000 -3.8780 D Electric field for dipole correction = 0.000000 0.000000 0.001072 Ry/Bohr/e siesta: 21 -118084.9927 -118085.0643 -118085.0816 0.2302 -4.5803 Dipole moment in unit cell = 0.0000 -0.0000 -3.5043 D Electric field for dipole correction = 0.000000 0.000000 0.000969 Ry/Bohr/e siesta: 22 -118085.1136 -118085.0398 -118085.1175 0.3765 -4.6306 Dipole moment in unit cell = 0.0000 -0.0000 -3.4845 D Electric field for dipole correction = 0.000000 0.000000 0.000963 Ry/Bohr/e siesta: 23 -118085.0960 -118085.0130 -118085.0331 0.3643 -4.6308 Dipole moment in unit cell = 0.0000 -0.0000 -4.1639 D Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e siesta: 24 -118085.0158 -118084.7501 -118084.7730 0.1227 -4.5591 Dipole moment in unit cell = 0.0000 -0.0000 -4.0116 D Electric field for dipole correction = 0.000000 0.000000 0.001109 Ry/Bohr/e siesta: 25 -118085.0741 -118084.7639 -118084.8094 0.2775 -4.5875 Dipole moment in unit cell = 0.0000 -0.0000 -3.8968 D Electric field for dipole correction = 0.000000 0.000000 0.001077 Ry/Bohr/e siesta: 26 -118085.1040 -118084.7713 -118084.7914 0.3114 -4.6074 Dipole moment in unit cell = 0.0000 -0.0000 -3.9179 D Electric field for dipole correction = 0.000000 0.000000 0.001083 Ry/Bohr/e siesta: 27 -118085.1065 -118084.7765 -118084.7923 0.3117 -4.6057 Dipole moment in unit cell = 0.0000 -0.0000 -3.8685 D Electric field for dipole correction = 0.000000 0.000000 0.001069 Ry/Bohr/e siesta: 28 -118085.1239 -118084.7474 -118084.7629 0.3284 -4.6113 Dipole moment in unit cell = 0.0000 -0.0000 -4.0905 D Electric field for dipole correction = 0.000000 0.000000 0.001131 Ry/Bohr/e siesta: 29 -118085.1274 -118084.6300 -118084.6445 0.3000 -4.5656 Dipole moment in unit cell = 0.0000 -0.0000 -4.0576 D Electric field for dipole correction = 0.000000 0.000000 0.001122 Ry/Bohr/e siesta: 30 -118085.1325 -118084.5948 -118084.6161 0.2920 -4.5591 Dipole moment in unit cell = 0.0000 -0.0000 -4.1179 D Electric field for dipole correction = 0.000000 0.000000 0.001138 Ry/Bohr/e siesta: 31 -118085.1323 -118084.5818 -118084.6101 0.2909 -4.5483 Dipole moment in unit cell = 0.0000 -0.0000 -4.1736 D Electric field for dipole correction = 0.000000 0.000000 0.001154 Ry/Bohr/e siesta: 32 -118085.0479 -118084.6720 -118084.7027 0.2540 -4.5123 Dipole moment in unit cell = 0.0000 -0.0000 -4.0086 D Electric field for dipole correction = 0.000000 0.000000 0.001108 Ry/Bohr/e siesta: 33 -118085.0472 -118084.6974 -118084.7375 0.2740 -4.5506 Dipole moment in unit cell = 0.0000 -0.0000 -3.9874 D Electric field for dipole correction = 0.000000 0.000000 0.001102 Ry/Bohr/e siesta: 34 -118085.0370 -118084.6104 -118084.6414 0.2342 -4.5580 Dipole moment in unit cell = 0.0000 -0.0000 -4.5961 D Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e siesta: 35 -118085.0305 -118084.3997 -118084.4278 0.3000 -4.4360 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: 36 -118085.0220 -118084.5270 -118084.6069 0.1018 -4.5487 Dipole moment in unit cell = 0.0000 -0.0000 -4.0629 D Electric field for dipole correction = 0.000000 0.000000 0.001123 Ry/Bohr/e siesta: 37 -118085.0159 -118084.5496 -118084.5932 0.0976 -4.5598 Dipole moment in unit cell = 0.0000 -0.0000 -4.2585 D Electric field for dipole correction = 0.000000 0.000000 0.001177 Ry/Bohr/e siesta: 38 -118084.9768 -118084.3815 -118084.4211 0.0946 -4.5360 Dipole moment in unit cell = 0.0000 -0.0000 -4.2712 D Electric field for dipole correction = 0.000000 0.000000 0.001181 Ry/Bohr/e siesta: 39 -118084.9811 -118084.3515 -118084.4137 0.0808 -4.5298 Dipole moment in unit cell = 0.0000 -0.0000 -4.1746 D Electric field for dipole correction = 0.000000 0.000000 0.001154 Ry/Bohr/e siesta: 40 -118085.0106 -118084.4399 -118084.4976 0.0940 -4.5482 Dipole moment in unit cell = 0.0000 -0.0000 -4.1965 D Electric field for dipole correction = 0.000000 0.000000 0.001160 Ry/Bohr/e siesta: 41 -118085.0085 -118084.4681 -118084.5075 0.1036 -4.5381 Dipole moment in unit cell = 0.0000 -0.0000 -4.3116 D Electric field for dipole correction = 0.000000 0.000000 0.001192 Ry/Bohr/e siesta: 42 -118084.9727 -118084.4601 -118084.4973 0.0928 -4.5108 Dipole moment in unit cell = 0.0000 -0.0000 -4.1228 D Electric field for dipole correction = 0.000000 0.000000 0.001140 Ry/Bohr/e siesta: 43 -118084.9720 -118084.5244 -118084.5858 0.0871 -4.5296 Dipole moment in unit cell = 0.0000 -0.0000 -4.3091 D Electric field for dipole correction = 0.000000 0.000000 0.001191 Ry/Bohr/e siesta: 44 -118084.9885 -118084.3564 -118084.4127 0.0654 -4.4943 Dipole moment in unit cell = 0.0000 -0.0000 -4.3422 D Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e siesta: 45 -118084.9866 -118084.3538 -118084.4029 0.0627 -4.4863 Dipole moment in unit cell = 0.0000 -0.0000 -4.2480 D Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e siesta: 46 -118084.9824 -118084.3744 -118084.4252 0.0585 -4.5092 Dipole moment in unit cell = 0.0000 -0.0000 -4.3069 D Electric field for dipole correction = 0.000000 0.000000 0.001190 Ry/Bohr/e siesta: 47 -118084.9885 -118084.3481 -118084.3975 0.0703 -4.5078 Dipole moment in unit cell = 0.0000 -0.0000 -4.2916 D Electric field for dipole correction = 0.000000 0.000000 0.001186 Ry/Bohr/e siesta: 48 -118084.9863 -118084.3627 -118084.4108 0.0736 -4.5150 Dipole moment in unit cell = 0.0000 -0.0000 -4.0514 D Electric field for dipole correction = 0.000000 0.000000 0.001120 Ry/Bohr/e siesta: 49 -118084.9777 -118084.5416 -118084.5898 0.0759 -4.5435 Dipole moment in unit cell = 0.0000 -0.0000 -4.2173 D Electric field for dipole correction = 0.000000 0.000000 0.001166 Ry/Bohr/e siesta: 50 -118084.9715 -118084.4479 -118084.5003 0.0639 -4.5110 Dipole moment in unit cell = 0.0000 -0.0000 -4.1905 D Electric field for dipole correction = 0.000000 0.000000 0.001158 Ry/Bohr/e siesta: 51 -118084.9588 -118084.4275 -118084.4842 0.0607 -4.5204 Dipole moment in unit cell = 0.0000 -0.0000 -3.8131 D Electric field for dipole correction = 0.000000 0.000000 0.001054 Ry/Bohr/e siesta: 52 -118084.9448 -118084.4975 -118084.5565 0.0495 -4.5710 Dipole moment in unit cell = 0.0000 -0.0000 -3.8934 D Electric field for dipole correction = 0.000000 0.000000 0.001076 Ry/Bohr/e siesta: 53 -118084.9459 -118084.3498 -118084.4104 0.0540 -4.5784 Dipole moment in unit cell = 0.0000 -0.0000 -3.7089 D Electric field for dipole correction = 0.000000 0.000000 0.001025 Ry/Bohr/e siesta: 54 -118084.9377 -118084.3908 -118084.4483 0.0446 -4.5949 Dipole moment in unit cell = 0.0000 -0.0000 -3.6811 D Electric field for dipole correction = 0.000000 0.000000 0.001017 Ry/Bohr/e siesta: 55 -118084.9366 -118084.4001 -118084.4639 0.0407 -4.5977 Dipole moment in unit cell = 0.0000 -0.0000 -3.6810 D Electric field for dipole correction = 0.000000 0.000000 0.001017 Ry/Bohr/e siesta: 56 -118084.9366 -118084.4053 -118084.4697 0.0390 -4.5990 Dipole moment in unit cell = 0.0000 -0.0000 -3.7223 D Electric field for dipole correction = 0.000000 0.000000 0.001029 Ry/Bohr/e siesta: 57 -118084.9379 -118084.4051 -118084.4690 0.0404 -4.5930 Dipole moment in unit cell = 0.0000 -0.0000 -3.7622 D Electric field for dipole correction = 0.000000 0.000000 0.001040 Ry/Bohr/e siesta: 58 -118084.9407 -118084.3841 -118084.4471 0.0421 -4.5896 Dipole moment in unit cell = 0.0000 -0.0000 -3.8345 D Electric field for dipole correction = 0.000000 0.000000 0.001060 Ry/Bohr/e siesta: 59 -118084.9447 -118084.3732 -118084.4333 0.0467 -4.5827 Dipole moment in unit cell = 0.0000 -0.0000 -3.7349 D Electric field for dipole correction = 0.000000 0.000000 0.001032 Ry/Bohr/e siesta: 60 -118084.9390 -118084.3922 -118084.4499 0.0413 -4.5907 Dipole moment in unit cell = 0.0000 -0.0000 -3.7374 D Electric field for dipole correction = 0.000000 0.000000 0.001033 Ry/Bohr/e siesta: 61 -118084.9381 -118084.3846 -118084.4462 0.0347 -4.5904 Dipole moment in unit cell = 0.0000 -0.0000 -3.7310 D Electric field for dipole correction = 0.000000 0.000000 0.001031 Ry/Bohr/e siesta: 62 -118084.9375 -118084.3828 -118084.4449 0.0348 -4.5904 Dipole moment in unit cell = 0.0000 -0.0000 -3.7307 D Electric field for dipole correction = 0.000000 0.000000 0.001031 Ry/Bohr/e siesta: 63 -118084.9375 -118084.3823 -118084.4449 0.0349 -4.5905 Dipole moment in unit cell = 0.0000 -0.0000 -3.7325 D Electric field for dipole correction = 0.000000 0.000000 0.001032 Ry/Bohr/e siesta: 64 -118084.9376 -118084.3804 -118084.4431 0.0348 -4.5904 Dipole moment in unit cell = 0.0000 -0.0000 -3.7818 D Electric field for dipole correction = 0.000000 0.000000 0.001045 Ry/Bohr/e siesta: 65 -118084.9436 -118084.4376 -118084.5002 0.0489 -4.5880 Dipole moment in unit cell = 0.0000 -0.0000 -3.5811 D Electric field for dipole correction = 0.000000 0.000000 0.000990 Ry/Bohr/e siesta: 66 -118084.9338 -118084.4882 -118084.5461 0.0301 -4.6043 Dipole moment in unit cell = 0.0000 -0.0000 -3.5708 D Electric field for dipole correction = 0.000000 0.000000 0.000987 Ry/Bohr/e siesta: 67 -118084.9351 -118084.5144 -118084.5792 0.0335 -4.6062 Dipole moment in unit cell = 0.0000 -0.0000 -3.5686 D Electric field for dipole correction = 0.000000 0.000000 0.000986 Ry/Bohr/e siesta: 68 -118084.9349 -118084.5165 -118084.5802 0.0332 -4.6065 Dipole moment in unit cell = 0.0000 -0.0000 -3.6066 D Electric field for dipole correction = 0.000000 0.000000 0.000997 Ry/Bohr/e siesta: 69 -118084.9357 -118084.5326 -118084.5964 0.0323 -4.6041 Dipole moment in unit cell = 0.0000 -0.0000 -3.5742 D Electric field for dipole correction = 0.000000 0.000000 0.000988 Ry/Bohr/e siesta: 70 -118084.9344 -118084.5429 -118084.6060 0.0312 -4.6073 Dipole moment in unit cell = 0.0000 -0.0000 -3.6598 D Electric field for dipole correction = 0.000000 0.000000 0.001012 Ry/Bohr/e siesta: 71 -118084.9378 -118084.6068 -118084.6710 0.0252 -4.5952 Dipole moment in unit cell = 0.0000 -0.0000 -3.5913 D Electric field for dipole correction = 0.000000 0.000000 0.000993 Ry/Bohr/e siesta: 72 -118084.9355 -118084.6958 -118084.7573 0.0199 -4.6032 Dipole moment in unit cell = 0.0000 -0.0000 -3.5111 D Electric field for dipole correction = 0.000000 0.000000 0.000970 Ry/Bohr/e siesta: 73 -118084.9329 -118084.7252 -118084.7885 0.0209 -4.6109 Dipole moment in unit cell = 0.0000 -0.0000 -3.5343 D Electric field for dipole correction = 0.000000 0.000000 0.000977 Ry/Bohr/e siesta: 74 -118084.9336 -118084.7289 -118084.7951 0.0211 -4.6084 Dipole moment in unit cell = 0.0000 -0.0000 -3.5351 D Electric field for dipole correction = 0.000000 0.000000 0.000977 Ry/Bohr/e siesta: 75 -118084.9335 -118084.7283 -118084.7937 0.0194 -4.6079 Dipole moment in unit cell = 0.0000 -0.0000 -3.5643 D Electric field for dipole correction = 0.000000 0.000000 0.000985 Ry/Bohr/e siesta: 76 -118084.9344 -118084.7220 -118084.7872 0.0191 -4.6051 Dipole moment in unit cell = 0.0000 -0.0000 -3.5803 D Electric field for dipole correction = 0.000000 0.000000 0.000990 Ry/Bohr/e siesta: 77 -118084.9332 -118084.7213 -118084.7855 0.0131 -4.6043 Dipole moment in unit cell = 0.0000 -0.0000 -3.5012 D Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e siesta: 78 -118084.9306 -118084.7655 -118084.8306 0.0147 -4.6115 Dipole moment in unit cell = 0.0000 -0.0000 -3.5858 D Electric field for dipole correction = 0.000000 0.000000 0.000991 Ry/Bohr/e siesta: 79 -118084.9335 -118084.7287 -118084.7972 0.0142 -4.6044 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: 80 -118084.9338 -118084.7146 -118084.7796 0.0152 -4.6041 Dipole moment in unit cell = 0.0000 -0.0000 -3.5778 D Electric field for dipole correction = 0.000000 0.000000 0.000989 Ry/Bohr/e siesta: 81 -118084.9335 -118084.7227 -118084.7873 0.0149 -4.6039 Dipole moment in unit cell = 0.0000 -0.0000 -3.5876 D Electric field for dipole correction = 0.000000 0.000000 0.000992 Ry/Bohr/e siesta: 82 -118084.9331 -118084.6854 -118084.7504 0.0180 -4.6052 Dipole moment in unit cell = 0.0000 -0.0000 -3.6004 D Electric field for dipole correction = 0.000000 0.000000 0.000995 Ry/Bohr/e siesta: 83 -118084.9335 -118084.6820 -118084.7471 0.0163 -4.6039 Dipole moment in unit cell = 0.0000 -0.0000 -3.5731 D Electric field for dipole correction = 0.000000 0.000000 0.000988 Ry/Bohr/e siesta: 84 -118084.9328 -118084.7314 -118084.7960 0.0169 -4.6055 Dipole moment in unit cell = 0.0000 -0.0000 -3.5771 D Electric field for dipole correction = 0.000000 0.000000 0.000989 Ry/Bohr/e siesta: 85 -118084.9330 -118084.7303 -118084.7956 0.0174 -4.6054 Dipole moment in unit cell = 0.0000 -0.0000 -3.5867 D Electric field for dipole correction = 0.000000 0.000000 0.000991 Ry/Bohr/e siesta: 86 -118084.9332 -118084.7293 -118084.7945 0.0165 -4.6039 Dipole moment in unit cell = 0.0000 -0.0000 -3.6004 D Electric field for dipole correction = 0.000000 0.000000 0.000995 Ry/Bohr/e siesta: 87 -118084.9337 -118084.7375 -118084.8023 0.0158 -4.6021 Dipole moment in unit cell = 0.0000 -0.0000 -3.5726 D Electric field for dipole correction = 0.000000 0.000000 0.000987 Ry/Bohr/e siesta: 88 -118084.9333 -118084.7759 -118084.8402 0.0156 -4.6041 Dipole moment in unit cell = 0.0000 -0.0000 -3.5651 D Electric field for dipole correction = 0.000000 0.000000 0.000985 Ry/Bohr/e siesta: 89 -118084.9334 -118084.7838 -118084.8484 0.0170 -4.6046 Dipole moment in unit cell = 0.0000 -0.0000 -3.5778 D Electric field for dipole correction = 0.000000 0.000000 0.000989 Ry/Bohr/e siesta: 90 -118084.9336 -118084.8117 -118084.8763 0.0147 -4.6031 Dipole moment in unit cell = 0.0000 -0.0000 -3.5238 D Electric field for dipole correction = 0.000000 0.000000 0.000974 Ry/Bohr/e siesta: 91 -118084.9319 -118084.8675 -118084.9319 0.0113 -4.6103 Dipole moment in unit cell = 0.0000 -0.0000 -3.5356 D Electric field for dipole correction = 0.000000 0.000000 0.000977 Ry/Bohr/e siesta: 92 -118084.9326 -118084.8640 -118084.9297 0.0120 -4.6090 Dipole moment in unit cell = 0.0000 -0.0000 -3.4801 D Electric field for dipole correction = 0.000000 0.000000 0.000962 Ry/Bohr/e siesta: 93 -118084.9323 -118084.8952 -118084.9602 0.0085 -4.6140 Dipole moment in unit cell = 0.0000 -0.0000 -3.4928 D Electric field for dipole correction = 0.000000 0.000000 0.000965 Ry/Bohr/e siesta: 94 -118084.9326 -118084.8863 -118084.9518 0.0086 -4.6126 Dipole moment in unit cell = 0.0000 -0.0000 -3.4900 D Electric field for dipole correction = 0.000000 0.000000 0.000965 Ry/Bohr/e siesta: 95 -118084.9320 -118084.8788 -118084.9440 0.0086 -4.6142 Dipole moment in unit cell = 0.0000 -0.0000 -3.5019 D Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e siesta: 96 -118084.9325 -118084.8821 -118084.9478 0.0074 -4.6129 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: 97 -118084.9320 -118084.9174 -118084.9826 0.0054 -4.6160 Dipole moment in unit cell = 0.0000 -0.0000 -3.4715 D Electric field for dipole correction = 0.000000 0.000000 0.000960 Ry/Bohr/e siesta: 98 -118084.9321 -118084.9038 -118084.9699 0.0059 -4.6156 Dipole moment in unit cell = 0.0000 -0.0000 -3.4668 D Electric field for dipole correction = 0.000000 0.000000 0.000958 Ry/Bohr/e siesta: 99 -118084.9317 -118084.8971 -118084.9630 0.0071 -4.6166 Dipole moment in unit cell = 0.0000 -0.0000 -3.4789 D Electric field for dipole correction = 0.000000 0.000000 0.000962 Ry/Bohr/e siesta: 100 -118084.9318 -118084.8885 -118084.9547 0.0072 -4.6155 Dipole moment in unit cell = 0.0000 -0.0000 -3.4935 D Electric field for dipole correction = 0.000000 0.000000 0.000966 Ry/Bohr/e siesta: 101 -118084.9315 -118084.8961 -118084.9621 0.0059 -4.6129 Dipole moment in unit cell = 0.0000 -0.0000 -3.5130 D Electric field for dipole correction = 0.000000 0.000000 0.000971 Ry/Bohr/e siesta: 102 -118084.9321 -118084.8839 -118084.9500 0.0042 -4.6103 Dipole moment in unit cell = 0.0000 -0.0000 -3.5003 D Electric field for dipole correction = 0.000000 0.000000 0.000967 Ry/Bohr/e siesta: 103 -118084.9318 -118084.8900 -118084.9554 0.0037 -4.6114 Dipole moment in unit cell = 0.0000 -0.0000 -3.5013 D Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e siesta: 104 -118084.9317 -118084.8899 -118084.9558 0.0033 -4.6112 Dipole moment in unit cell = 0.0000 -0.0000 -3.5032 D Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e siesta: 105 -118084.9318 -118084.8890 -118084.9549 0.0030 -4.6110 Dipole moment in unit cell = 0.0000 -0.0000 -3.5020 D Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e siesta: 106 -118084.9318 -118084.8885 -118084.9542 0.0029 -4.6112 Dipole moment in unit cell = 0.0000 -0.0000 -3.5020 D Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e siesta: 107 -118084.9317 -118084.8899 -118084.9557 0.0030 -4.6111 Dipole moment in unit cell = 0.0000 -0.0000 -3.5014 D Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e siesta: 108 -118084.9318 -118084.8907 -118084.9565 0.0030 -4.6111 Dipole moment in unit cell = 0.0000 -0.0000 -3.4995 D Electric field for dipole correction = 0.000000 0.000000 0.000967 Ry/Bohr/e siesta: 109 -118084.9318 -118084.8912 -118084.9569 0.0030 -4.6113 Dipole moment in unit cell = 0.0000 -0.0000 -3.5001 D Electric field for dipole correction = 0.000000 0.000000 0.000967 Ry/Bohr/e siesta: 110 -118084.9318 -118084.8922 -118084.9580 0.0029 -4.6112 Dipole moment in unit cell = 0.0000 -0.0000 -3.4992 D Electric field for dipole correction = 0.000000 0.000000 0.000967 Ry/Bohr/e siesta: 111 -118084.9318 -118084.8933 -118084.9591 0.0029 -4.6113 Dipole moment in unit cell = 0.0000 -0.0000 -3.5014 D Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e siesta: 112 -118084.9318 -118084.8911 -118084.9569 0.0032 -4.6111 Dipole moment in unit cell = 0.0000 -0.0000 -3.4996 D Electric field for dipole correction = 0.000000 0.000000 0.000967 Ry/Bohr/e siesta: 113 -118084.9318 -118084.8932 -118084.9590 0.0029 -4.6112 Dipole moment in unit cell = 0.0000 -0.0000 -3.4982 D Electric field for dipole correction = 0.000000 0.000000 0.000967 Ry/Bohr/e siesta: 114 -118084.9317 -118084.8984 -118084.9642 0.0032 -4.6114 Dipole moment in unit cell = 0.0000 -0.0000 -3.4895 D Electric field for dipole correction = 0.000000 0.000000 0.000965 Ry/Bohr/e siesta: 115 -118084.9315 -118084.9169 -118084.9828 0.0030 -4.6127 Dipole moment in unit cell = 0.0000 -0.0000 -3.4794 D Electric field for dipole correction = 0.000000 0.000000 0.000962 Ry/Bohr/e siesta: 116 -118084.9314 -118084.9252 -118084.9912 0.0022 -4.6140 Dipole moment in unit cell = 0.0000 -0.0000 -3.4803 D Electric field for dipole correction = 0.000000 0.000000 0.000962 Ry/Bohr/e siesta: 117 -118084.9315 -118084.9251 -118084.9913 0.0020 -4.6140 Dipole moment in unit cell = 0.0000 -0.0000 -3.4955 D Electric field for dipole correction = 0.000000 0.000000 0.000966 Ry/Bohr/e siesta: 118 -118084.9318 -118084.9224 -118084.9884 0.0013 -4.6125 Dipole moment in unit cell = 0.0000 -0.0000 -3.4964 D Electric field for dipole correction = 0.000000 0.000000 0.000966 Ry/Bohr/e siesta: 119 -118084.9318 -118084.9242 -118084.9899 0.0011 -4.6124 Dipole moment in unit cell = 0.0000 -0.0000 -3.4958 D Electric field for dipole correction = 0.000000 0.000000 0.000966 Ry/Bohr/e siesta: 120 -118084.9318 -118084.9243 -118084.9900 0.0010 -4.6125 Dipole moment in unit cell = 0.0000 -0.0000 -3.5014 D Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e siesta: 121 -118084.9317 -118084.9236 -118084.9894 0.0008 -4.6122 Dipole moment in unit cell = 0.0000 -0.0000 -3.5018 D Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e siesta: 122 -118084.9317 -118084.9245 -118084.9903 0.0007 -4.6121 Dipole moment in unit cell = 0.0000 -0.0000 -3.5011 D Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e siesta: 123 -118084.9316 -118084.9280 -118084.9938 0.0007 -4.6119 Dipole moment in unit cell = 0.0000 -0.0000 -3.5016 D Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e siesta: 124 -118084.9317 -118084.9291 -118084.9950 0.0006 -4.6119 Dipole moment in unit cell = 0.0000 -0.0000 -3.5015 D Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e siesta: 125 -118084.9316 -118084.9299 -118084.9958 0.0006 -4.6119 Dipole moment in unit cell = 0.0000 -0.0000 -3.5048 D Electric field for dipole correction = 0.000000 0.000000 0.000969 Ry/Bohr/e siesta: 126 -118084.9317 -118084.9273 -118084.9932 0.0005 -4.6114 Dipole moment in unit cell = 0.0000 -0.0000 -3.5046 D Electric field for dipole correction = 0.000000 0.000000 0.000969 Ry/Bohr/e siesta: E_KS(eV) = -118084.9274 siesta: Atomic forces (eV/Ang): 1 -0.113986 0.146899 1.275752 2 0.701800 0.371521 1.057607 3 0.674136 0.719649 0.932876 4 -0.534481 -0.182551 0.237267 5 0.092804 -0.541625 1.248450 6 0.377313 -1.091984 0.520484 7 0.109227 -0.377344 0.625483 8 -0.697011 0.709522 1.265724 9 0.302272 0.222474 1.386044 10 -0.044628 0.501975 0.229586 11 -0.915362 0.035272 0.518072 12 0.034357 -0.441805 1.196980 13 -1.028926 -0.706740 0.297612 14 0.066030 1.121154 0.216258 15 0.791284 0.350630 -0.098677 16 -0.784343 0.263948 0.243968 17 -0.123956 0.059270 -0.036913 18 0.820825 -0.122341 0.494591 19 0.105241 -0.749725 -0.375980 20 0.271958 -0.152115 0.026621 21 0.957928 -0.977894 -0.217684 22 -0.312368 -0.189433 -0.042506 23 -1.042186 -1.401319 -0.572044 24 0.081892 1.554894 -0.240119 25 -0.115789 -0.070962 0.610647 26 -0.064300 0.004094 -0.588409 27 0.001039 0.012248 0.350214 28 -0.031977 0.001808 0.086581 29 0.065903 0.004082 -0.175317 30 0.141140 -0.092458 0.221753 31 0.011225 -0.059858 -0.376044 32 -0.009066 0.040478 -0.183528 33 0.094406 -0.042851 -0.038738 34 0.071936 0.064707 -0.157803 35 -0.080560 -0.020708 0.056151 36 -0.079951 0.130025 -0.044336 37 0.066364 -0.224479 0.030115 38 0.096896 0.212808 -0.033659 39 -0.127838 -0.101434 0.006489 40 -0.016101 0.025746 0.000460 41 0.083905 -0.103617 -0.007553 42 -0.107486 -0.035541 -0.123083 43 0.130503 0.089691 -0.163559 44 0.025542 -0.195076 -0.157357 45 -0.175811 0.113933 -0.150206 46 -0.010990 0.004763 -0.069241 47 0.011728 0.166331 -0.037915 48 0.011974 -0.008830 -0.044444 49 -0.043126 -0.052647 0.345056 50 -0.041933 -0.000330 0.204831 51 0.040541 0.020493 0.098926 52 0.076863 -0.041177 0.435856 53 0.003920 -0.000618 0.152224 54 -0.035006 0.002940 0.457384 55 -0.058307 0.022236 0.471403 56 -0.038501 -0.005490 0.542018 57 0.000624 0.016457 0.363575 58 0.020925 -0.034499 0.460024 59 0.048845 -0.005367 0.556712 60 0.015607 0.020502 0.195730 61 0.040189 0.021548 0.033540 62 0.006749 0.032980 0.036851 63 -0.028595 0.040347 -0.042588 64 0.089421 0.041533 -0.043588 65 -0.002540 0.020827 0.040044 66 -0.089623 0.025118 -0.022616 67 -0.026344 -0.083553 -0.140325 68 -0.043220 0.044774 -0.175691 69 -0.028214 -0.071315 -0.102972 70 0.012004 -0.044591 -0.072865 71 0.057217 -0.027021 -0.160240 72 0.034426 -0.047686 -0.118724 73 -0.007680 0.007639 -0.015992 74 -0.004571 0.000942 -0.023199 75 0.006048 0.002332 -0.005514 76 -0.008742 0.002876 0.015150 77 0.006370 0.003631 -0.026371 78 0.018370 0.003678 -0.004290 79 0.005823 0.009506 0.041667 80 0.008335 -0.011752 0.044855 81 0.004134 0.007755 0.021125 82 0.002071 0.002610 0.018929 83 -0.007365 0.000881 0.041654 84 -0.008510 0.000424 0.037154 85 0.002133 0.032137 0.086914 86 -0.005662 0.038411 0.087178 87 -0.007201 0.033704 0.088593 88 -0.007680 0.035202 0.066045 89 0.002836 0.028445 0.080773 90 0.010122 0.036353 0.088995 91 -0.005007 -0.015984 -0.112964 92 -0.008951 -0.013849 -0.115324 93 0.005731 -0.010476 -0.112572 94 0.004592 -0.019599 -0.116006 95 -0.001424 -0.019717 -0.126346 96 0.003472 -0.012148 -0.120123 97 0.001454 0.023524 0.159884 98 0.002013 0.021482 0.161547 99 -0.000442 0.023394 0.158450 100 0.001546 0.021328 0.158093 101 -0.000763 0.022855 0.160015 102 -0.001953 0.021102 0.160572 103 0.000948 -0.019057 0.018518 104 0.001123 -0.018662 0.017525 105 -0.001420 -0.017578 0.020015 106 -0.001750 -0.018148 0.017627 107 0.000822 -0.016837 0.019191 108 0.001508 -0.018027 0.019752 109 0.000224 -0.169811 -0.170333 110 0.000654 -0.167613 -0.172223 111 -0.000815 -0.169063 -0.169698 112 -0.001491 -0.167348 -0.171070 113 -0.000221 -0.168626 -0.170920 114 -0.000029 -0.168353 -0.170131 115 -0.000791 0.068658 -0.203529 116 -0.001417 0.069294 -0.202779 117 0.000816 0.068319 -0.203390 118 0.000348 0.067786 -0.204568 119 -0.000313 0.065987 -0.205324 120 -0.000591 0.069257 -0.204182 121 -0.000228 0.067140 -0.341606 122 -0.000309 0.066597 -0.339110 123 -0.000147 0.067871 -0.336393 124 0.000050 0.067546 -0.336043 125 0.000265 0.066430 -0.349696 126 0.000502 0.065299 -0.350702 127 -0.000031 -0.029947 -0.205211 128 0.000002 -0.030404 -0.207670 129 0.000032 -0.030881 -0.210164 130 -0.000081 -0.030930 -0.209837 131 0.000010 -0.028894 -0.196890 132 -0.000008 -0.028820 -0.196066 133 -0.056008 -0.025212 -4.065265 134 0.087265 -0.116866 -3.798546 ---------------------------------------- Tot -0.167543 -1.421516 0.335407 ---------------------------------------- Max 4.065265 Res 0.411334 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.065265 constrained Stress-tensor-Voigt (kbar): -19.02 -18.32 -7.37 0.18 -0.37 -0.17 (Free)E + p*V (eV/cell) -118035.6825 Target enthalpy (eV/cell) -118084.9932 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.713 1.835 -0.025 1.748 1.648 1.743 -0.095 -0.075 -0.095 0.006 0.004 0.004 0.006 0.007 2 6.678 1.853 -0.024 1.716 1.659 1.696 -0.086 -0.080 -0.082 0.005 0.004 0.003 0.005 0.006 3 6.813 1.847 -0.035 1.689 1.905 1.677 -0.083 -0.144 -0.076 0.007 0.007 0.005 0.007 0.007 4 6.768 1.848 -0.030 1.669 1.878 1.672 -0.079 -0.140 -0.079 0.006 0.006 0.004 0.006 0.006 5 6.710 1.847 -0.028 1.714 1.676 1.733 -0.091 -0.079 -0.089 0.007 0.006 0.004 0.004 0.006 6 6.787 1.848 -0.032 1.678 1.881 1.681 -0.076 -0.140 -0.083 0.007 0.007 0.005 0.006 0.007 7 6.811 1.843 -0.034 1.690 1.935 1.653 -0.080 -0.149 -0.077 0.007 0.007 0.004 0.007 0.006 8 6.674 1.853 -0.023 1.724 1.638 1.702 -0.086 -0.075 -0.083 0.005 0.004 0.003 0.005 0.007 9 6.709 1.837 -0.024 1.747 1.637 1.744 -0.093 -0.072 -0.095 0.006 0.004 0.004 0.006 0.007 10 6.776 1.845 -0.030 1.671 1.908 1.654 -0.083 -0.145 -0.074 0.007 0.006 0.004 0.006 0.006 11 6.790 1.853 -0.035 1.684 1.878 1.675 -0.078 -0.140 -0.080 0.007 0.006 0.005 0.007 0.007 12 6.717 1.835 -0.025 1.731 1.656 1.758 -0.095 -0.076 -0.094 0.007 0.007 0.004 0.004 0.006 25 6.795 1.856 -0.039 1.766 1.723 1.761 -0.103 -0.101 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.829 1.859 -0.046 1.775 1.754 1.769 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 27 6.797 1.856 -0.039 1.759 1.748 1.745 -0.101 -0.105 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.809 1.858 -0.042 1.762 1.756 1.751 -0.102 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 29 6.825 1.858 -0.045 1.781 1.741 1.770 -0.108 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.797 1.857 -0.040 1.761 1.727 1.765 -0.101 -0.102 -0.103 0.006 0.007 0.006 0.007 0.006 31 6.812 1.858 -0.043 1.768 1.743 1.763 -0.105 -0.104 -0.102 0.007 0.008 0.006 0.008 0.006 32 6.822 1.859 -0.045 1.774 1.740 1.775 -0.106 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.796 1.859 -0.040 1.747 1.765 1.736 -0.099 -0.109 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.822 1.859 -0.045 1.775 1.738 1.774 -0.107 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 35 6.816 1.859 -0.044 1.770 1.749 1.760 -0.105 -0.105 -0.102 0.007 0.008 0.005 0.008 0.007 36 6.799 1.859 -0.041 1.745 1.770 1.737 -0.098 -0.110 -0.097 0.006 0.008 0.006 0.007 0.006 49 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 50 6.825 1.854 -0.042 1.771 1.756 1.767 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.043 1.772 1.758 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.767 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.043 1.774 1.756 1.771 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.821 1.854 -0.042 1.769 1.752 1.767 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 55 6.821 1.855 -0.042 1.764 1.757 1.766 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.817 1.855 -0.041 1.760 1.762 1.760 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.761 1.761 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.816 1.855 -0.041 1.761 1.760 1.760 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 59 6.816 1.855 -0.041 1.760 1.761 1.760 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.828 1.855 -0.043 1.770 1.756 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -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 6.817 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 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.212 0.425 0.194 1.972 1.983 1.974 1.980 1.974 0.006 0.005 0.009 0.007 0.007 0.212 0.237 0.226 14 11.147 0.280 0.284 1.974 1.971 1.958 1.980 1.966 0.007 0.008 0.008 0.006 0.007 0.240 0.235 0.224 15 11.185 0.372 0.221 1.971 1.980 1.973 1.982 1.968 0.007 0.006 0.008 0.005 0.007 0.230 0.238 0.217 16 11.171 0.360 0.226 1.965 1.977 1.965 1.979 1.966 0.008 0.007 0.009 0.006 0.008 0.235 0.236 0.223 17 11.154 0.287 0.287 1.979 1.972 1.962 1.980 1.969 0.006 0.007 0.008 0.005 0.005 0.236 0.232 0.219 18 11.199 0.413 0.198 1.967 1.982 1.971 1.981 1.974 0.007 0.006 0.009 0.007 0.008 0.208 0.235 0.234 19 11.156 0.289 0.283 1.970 1.978 1.964 1.974 1.971 0.006 0.005 0.008 0.007 0.007 0.229 0.235 0.230 20 11.157 0.297 0.281 1.971 1.978 1.963 1.974 1.976 0.005 0.006 0.007 0.007 0.006 0.222 0.232 0.231 21 11.161 0.340 0.235 1.963 1.981 1.969 1.979 1.962 0.008 0.006 0.008 0.006 0.008 0.231 0.233 0.230 22 11.151 0.294 0.283 1.972 1.978 1.962 1.973 1.975 0.005 0.006 0.008 0.007 0.006 0.223 0.231 0.229 23 11.152 0.283 0.287 1.971 1.978 1.965 1.971 1.971 0.006 0.006 0.008 0.007 0.007 0.228 0.233 0.230 24 11.167 0.346 0.232 1.963 1.978 1.969 1.983 1.964 0.008 0.006 0.008 0.005 0.008 0.230 0.233 0.231 37 11.194 0.377 0.214 1.976 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.227 0.231 38 11.166 0.339 0.232 1.975 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.229 0.225 0.231 39 11.170 0.336 0.234 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.233 40 11.192 0.379 0.213 1.975 1.979 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.229 41 11.172 0.341 0.232 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.231 42 11.184 0.364 0.220 1.976 1.979 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.230 43 11.187 0.364 0.221 1.976 1.979 1.974 1.978 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.233 44 11.187 0.363 0.224 1.975 1.979 1.975 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.229 0.226 0.232 45 11.191 0.367 0.222 1.976 1.979 1.975 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.228 0.227 0.235 46 11.178 0.347 0.230 1.976 1.979 1.972 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.231 47 11.190 0.366 0.222 1.975 1.979 1.974 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.234 48 11.188 0.367 0.220 1.975 1.979 1.975 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.231 61 11.166 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 62 11.172 0.330 0.238 1.975 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 11.171 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.231 0.233 64 11.166 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 65 11.172 0.330 0.238 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 66 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 67 11.171 0.338 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.228 68 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 69 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 71 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 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 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.977 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 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.283 0.967 0.014 0.238 0.279 0.242 0.070 0.048 0.070 0.085 0.057 0.070 0.056 0.085 134 2.480 1.312 0.005 0.225 0.310 0.228 0.043 0.040 0.037 0.062 0.050 0.056 0.051 0.060 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 274 MB siesta: ============================== Begin CG move = 5 ============================== outcoor: Atomic coordinates (fractional): 0.45845630 0.43066320 0.38188214 1 1 O 0.49709751 0.92395519 0.38025234 1 2 O 0.98406267 0.16858419 0.37709282 1 3 O 0.98502725 0.66855740 0.37582607 1 4 O 0.65085692 0.15037250 0.38203741 1 5 O 0.65020768 0.66885845 0.37602477 1 6 O 0.81749001 0.41502435 0.37726076 1 7 O 0.80404722 0.92828717 0.37864388 1 8 O 0.17731934 0.43168408 0.38187242 1 9 O 0.15182607 0.91707761 0.37625885 1 10 O 0.31878471 0.16895388 0.37809174 1 11 O 0.31815848 0.64418405 0.38311162 1 12 O 0.65800102 0.33906972 0.36763304 2 13 Zn 0.65166605 0.82108321 0.36265417 2 14 Zn 0.97724350 0.33047536 0.36814093 2 15 Zn 0.99194471 0.83233353 0.36561387 2 16 Zn 0.31734106 0.32244353 0.36280266 2 17 Zn 0.30980872 0.83122462 0.36712485 2 18 Zn 0.47517736 0.09794144 0.36447664 2 19 Zn 0.49250513 0.59073003 0.36244867 2 20 Zn 0.14375681 0.09024227 0.36794282 2 21 Zn 0.14293382 0.59089960 0.36251735 2 22 Zn 0.83135797 0.10457182 0.36330641 2 23 Zn 0.81753666 0.57334006 0.36787489 2 24 Zn 0.64888022 0.32900100 0.32398992 1 25 O 0.65067094 0.82999028 0.32284250 1 26 O 0.98637359 0.33048759 0.32359646 1 27 O 0.98348209 0.83003648 0.32287216 1 28 O 0.31773144 0.33012520 0.32246884 1 29 O 0.31889263 0.82709916 0.32452638 1 30 O 0.48500759 0.08100488 0.32387471 1 31 O 0.48258883 0.57992241 0.32211070 1 32 O 0.15096861 0.08110019 0.32347483 1 33 O 0.15301586 0.57986080 0.32209985 1 34 O 0.81695220 0.08152040 0.32193032 1 35 O 0.81765849 0.57872381 0.32334865 1 36 O 0.81802375 0.41369247 0.30949257 2 37 Zn 0.81749109 0.91176138 0.30904960 2 38 Zn 0.15057295 0.41243356 0.30866497 2 39 Zn 0.15154501 0.91353456 0.30975452 2 40 Zn 0.48451573 0.41265037 0.30864880 2 41 Zn 0.48404702 0.91328178 0.30944235 2 42 Zn 0.64917619 0.16259470 0.30827951 2 43 Zn 0.65353851 0.66313994 0.30887521 2 44 Zn 0.31760640 0.16079303 0.30885519 2 45 Zn 0.31765588 0.66421014 0.30739114 2 46 Zn 0.98640772 0.16269909 0.30877730 2 47 Zn 0.98176104 0.66281998 0.30899465 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31750285 0.50079712 0.40257326 4 133 Al 0.65541821 0.00669534 0.40707647 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 6 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -9.0753 D Electric field for dipole correction = 0.000000 0.000000 0.002508 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.2923 -118086.1097 -118086.1755 0.6269 -4.0899 Dipole moment in unit cell = 0.0000 0.0000 31.1640 D Electric field for dipole correction = 0.000000 -0.000000 -0.008614 Ry/Bohr/e siesta: 2 -118213.1172 -118077.9458 -118077.9459 3.3796 -0.7615 Dipole moment in unit cell = 0.0000 -0.0000 -8.1131 D Electric field for dipole correction = 0.000000 0.000000 0.002242 Ry/Bohr/e siesta: 3 -118086.8242 -118086.0958 -118086.2696 0.5612 -4.0998 Dipole moment in unit cell = 0.0000 -0.0000 -2.7035 D Electric field for dipole correction = 0.000000 0.000000 0.000747 Ry/Bohr/e siesta: 4 -118085.8703 -118085.7155 -118085.7156 0.5369 -4.4399 Dipole moment in unit cell = 0.0000 -0.0000 -2.8915 D Electric field for dipole correction = 0.000000 0.000000 0.000799 Ry/Bohr/e siesta: 5 -118085.7586 -118085.7338 -118085.8028 0.5181 -4.4555 Dipole moment in unit cell = 0.0000 -0.0000 -3.1532 D Electric field for dipole correction = 0.000000 0.000000 0.000872 Ry/Bohr/e siesta: 6 -118085.5891 -118085.7578 -118085.8322 0.4093 -4.4761 Dipole moment in unit cell = 0.0000 -0.0000 -3.6505 D Electric field for dipole correction = 0.000000 0.000000 0.001009 Ry/Bohr/e siesta: 7 -118085.5180 -118085.8082 -118085.8939 0.2197 -4.4623 Dipole moment in unit cell = 0.0000 -0.0000 -3.7323 D Electric field for dipole correction = 0.000000 0.000000 0.001032 Ry/Bohr/e siesta: 8 -118085.5225 -118085.8162 -118085.8780 0.2235 -4.4588 Dipole moment in unit cell = 0.0000 -0.0000 -3.9334 D Electric field for dipole correction = 0.000000 0.000000 0.001087 Ry/Bohr/e siesta: 9 -118085.5626 -118085.8235 -118085.8773 0.2175 -4.4559 Dipole moment in unit cell = 0.0000 -0.0000 -3.0124 D Electric field for dipole correction = 0.000000 0.000000 0.000833 Ry/Bohr/e siesta: 10 -118085.5854 -118085.6429 -118085.6592 0.2571 -4.5104 Dipole moment in unit cell = 0.0000 -0.0000 -3.0756 D Electric field for dipole correction = 0.000000 0.000000 0.000850 Ry/Bohr/e siesta: 11 -118085.5937 -118085.6400 -118085.6456 0.2626 -4.5039 Dipole moment in unit cell = 0.0000 -0.0000 -3.1092 D Electric field for dipole correction = 0.000000 0.000000 0.000859 Ry/Bohr/e siesta: 12 -118085.6469 -118085.5429 -118085.5475 0.2580 -4.4821 Dipole moment in unit cell = 0.0000 -0.0000 -3.2165 D Electric field for dipole correction = 0.000000 0.000000 0.000889 Ry/Bohr/e siesta: 13 -118085.6600 -118085.5477 -118085.5510 0.2642 -4.4717 Dipole moment in unit cell = 0.0000 -0.0000 -2.9617 D Electric field for dipole correction = 0.000000 0.000000 0.000819 Ry/Bohr/e siesta: 14 -118085.7297 -118085.4299 -118085.4325 0.2565 -4.5027 Dipole moment in unit cell = 0.0000 -0.0000 -3.1231 D Electric field for dipole correction = 0.000000 0.000000 0.000863 Ry/Bohr/e siesta: 15 -118085.7987 -118085.4159 -118085.4232 0.2779 -4.4951 Dipole moment in unit cell = 0.0000 -0.0000 -3.0673 D Electric field for dipole correction = 0.000000 0.000000 0.000848 Ry/Bohr/e siesta: 16 -118085.8358 -118085.3763 -118085.3807 0.2739 -4.5004 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: 17 -118085.7773 -118085.3293 -118085.3343 0.2446 -4.5054 Dipole moment in unit cell = 0.0000 -0.0000 -3.3371 D Electric field for dipole correction = 0.000000 0.000000 0.000922 Ry/Bohr/e siesta: 18 -118085.6225 -118085.3078 -118085.3154 0.1861 -4.4251 Dipole moment in unit cell = 0.0000 -0.0000 -3.6439 D Electric field for dipole correction = 0.000000 0.000000 0.001007 Ry/Bohr/e siesta: 19 -118085.4877 -118085.5149 -118085.5278 0.2695 -4.3558 Dipole moment in unit cell = 0.0000 -0.0000 -3.5071 D Electric field for dipole correction = 0.000000 0.000000 0.000969 Ry/Bohr/e siesta: 20 -118085.4918 -118085.4655 -118085.5241 0.1339 -4.3848 Dipole moment in unit cell = 0.0000 -0.0000 -3.3487 D Electric field for dipole correction = 0.000000 0.000000 0.000926 Ry/Bohr/e siesta: 21 -118085.4730 -118085.5036 -118085.5475 0.3488 -4.4061 Dipole moment in unit cell = 0.0000 -0.0000 -3.3845 D Electric field for dipole correction = 0.000000 0.000000 0.000935 Ry/Bohr/e siesta: 22 -118085.4789 -118085.5090 -118085.5764 0.4365 -4.3969 Dipole moment in unit cell = 0.0000 -0.0000 -3.1597 D Electric field for dipole correction = 0.000000 0.000000 0.000873 Ry/Bohr/e siesta: 23 -118085.5242 -118085.5164 -118085.5880 0.1851 -4.4839 Dipole moment in unit cell = 0.0000 -0.0000 -2.8377 D Electric field for dipole correction = 0.000000 0.000000 0.000784 Ry/Bohr/e siesta: 24 -118085.4701 -118085.5256 -118085.5378 0.0988 -4.5405 Dipole moment in unit cell = 0.0000 -0.0000 -2.8095 D Electric field for dipole correction = 0.000000 0.000000 0.000777 Ry/Bohr/e siesta: 25 -118085.5188 -118085.4830 -118085.5121 0.1754 -4.5435 Dipole moment in unit cell = 0.0000 -0.0000 -2.7819 D Electric field for dipole correction = 0.000000 0.000000 0.000769 Ry/Bohr/e siesta: 26 -118085.5119 -118085.4865 -118085.5002 0.1678 -4.5435 Dipole moment in unit cell = 0.0000 -0.0000 -2.7966 D Electric field for dipole correction = 0.000000 0.000000 0.000773 Ry/Bohr/e siesta: 27 -118085.4985 -118085.4887 -118085.5042 0.1437 -4.5511 Dipole moment in unit cell = 0.0000 -0.0000 -2.7858 D Electric field for dipole correction = 0.000000 0.000000 0.000770 Ry/Bohr/e siesta: 28 -118085.5040 -118085.4868 -118085.5066 0.1498 -4.5489 Dipole moment in unit cell = 0.0000 -0.0000 -2.7175 D Electric field for dipole correction = 0.000000 0.000000 0.000751 Ry/Bohr/e siesta: 29 -118085.4673 -118085.5158 -118085.5340 0.0666 -4.5490 Dipole moment in unit cell = 0.0000 -0.0000 -2.8292 D Electric field for dipole correction = 0.000000 0.000000 0.000782 Ry/Bohr/e siesta: 30 -118085.5171 -118085.4573 -118085.4972 0.1621 -4.5473 Dipole moment in unit cell = 0.0000 -0.0000 -3.1663 D Electric field for dipole correction = 0.000000 0.000000 0.000875 Ry/Bohr/e siesta: 31 -118085.5033 -118085.3907 -118085.4064 0.1153 -4.4982 Dipole moment in unit cell = 0.0000 -0.0000 -3.1331 D Electric field for dipole correction = 0.000000 0.000000 0.000866 Ry/Bohr/e siesta: 32 -118085.5010 -118085.4029 -118085.4260 0.1075 -4.5098 Dipole moment in unit cell = 0.0000 -0.0000 -3.1154 D Electric field for dipole correction = 0.000000 0.000000 0.000861 Ry/Bohr/e siesta: 33 -118085.4764 -118085.4039 -118085.4297 0.0734 -4.4993 Dipole moment in unit cell = 0.0000 -0.0000 -2.9606 D Electric field for dipole correction = 0.000000 0.000000 0.000818 Ry/Bohr/e siesta: 34 -118085.4696 -118085.4390 -118085.4777 0.0822 -4.5162 Dipole moment in unit cell = 0.0000 -0.0000 -3.0496 D Electric field for dipole correction = 0.000000 0.000000 0.000843 Ry/Bohr/e siesta: 35 -118085.4582 -118085.4619 -118085.5071 0.2497 -4.4952 Dipole moment in unit cell = 0.0000 -0.0000 -3.2075 D Electric field for dipole correction = 0.000000 0.000000 0.000887 Ry/Bohr/e siesta: 36 -118085.4737 -118085.4850 -118085.5473 0.0840 -4.4965 Dipole moment in unit cell = 0.0000 -0.0000 -3.1533 D Electric field for dipole correction = 0.000000 0.000000 0.000872 Ry/Bohr/e siesta: 37 -118085.4740 -118085.5128 -118085.5440 0.1009 -4.5057 Dipole moment in unit cell = 0.0000 -0.0000 -2.9613 D Electric field for dipole correction = 0.000000 0.000000 0.000819 Ry/Bohr/e siesta: 38 -118085.4739 -118085.5210 -118085.5492 0.1120 -4.5245 Dipole moment in unit cell = 0.0000 -0.0000 -2.9799 D Electric field for dipole correction = 0.000000 0.000000 0.000824 Ry/Bohr/e siesta: 39 -118085.4664 -118085.4588 -118085.4831 0.0745 -4.5171 Dipole moment in unit cell = 0.0000 -0.0000 -2.9366 D Electric field for dipole correction = 0.000000 0.000000 0.000812 Ry/Bohr/e siesta: 40 -118085.4700 -118085.4295 -118085.4590 0.0808 -4.5275 Dipole moment in unit cell = 0.0000 -0.0000 -2.9460 D Electric field for dipole correction = 0.000000 0.000000 0.000814 Ry/Bohr/e siesta: 41 -118085.4590 -118085.4384 -118085.4660 0.0522 -4.5248 Dipole moment in unit cell = 0.0000 -0.0000 -2.9008 D Electric field for dipole correction = 0.000000 0.000000 0.000802 Ry/Bohr/e siesta: 42 -118085.4655 -118085.4352 -118085.4688 0.0720 -4.5418 Dipole moment in unit cell = 0.0000 -0.0000 -2.8944 D Electric field for dipole correction = 0.000000 0.000000 0.000800 Ry/Bohr/e siesta: 43 -118085.4547 -118085.4558 -118085.4867 0.0462 -4.5379 Dipole moment in unit cell = 0.0000 -0.0000 -2.8619 D Electric field for dipole correction = 0.000000 0.000000 0.000791 Ry/Bohr/e siesta: 44 -118085.4520 -118085.4542 -118085.4907 0.0361 -4.5423 Dipole moment in unit cell = 0.0000 -0.0000 -2.8107 D Electric field for dipole correction = 0.000000 0.000000 0.000777 Ry/Bohr/e siesta: 45 -118085.4560 -118085.4572 -118085.4960 0.0479 -4.5510 Dipole moment in unit cell = 0.0000 -0.0000 -2.8826 D Electric field for dipole correction = 0.000000 0.000000 0.000797 Ry/Bohr/e siesta: 46 -118085.4510 -118085.4430 -118085.4802 0.0342 -4.5425 Dipole moment in unit cell = 0.0000 -0.0000 -2.8820 D Electric field for dipole correction = 0.000000 0.000000 0.000797 Ry/Bohr/e siesta: 47 -118085.4499 -118085.4410 -118085.4804 0.0354 -4.5429 Dipole moment in unit cell = 0.0000 -0.0000 -2.8816 D Electric field for dipole correction = 0.000000 0.000000 0.000796 Ry/Bohr/e siesta: 48 -118085.4503 -118085.4454 -118085.4858 0.0361 -4.5431 Dipole moment in unit cell = 0.0000 -0.0000 -2.9278 D Electric field for dipole correction = 0.000000 0.000000 0.000809 Ry/Bohr/e siesta: 49 -118085.4458 -118085.4690 -118085.5091 0.0326 -4.5359 Dipole moment in unit cell = 0.0000 -0.0000 -2.9504 D Electric field for dipole correction = 0.000000 0.000000 0.000816 Ry/Bohr/e siesta: 50 -118085.4508 -118085.4733 -118085.5156 0.0416 -4.5315 Dipole moment in unit cell = 0.0000 -0.0000 -2.9651 D Electric field for dipole correction = 0.000000 0.000000 0.000820 Ry/Bohr/e siesta: 51 -118085.4541 -118085.4624 -118085.4996 0.0502 -4.5332 Dipole moment in unit cell = 0.0000 -0.0000 -2.9494 D Electric field for dipole correction = 0.000000 0.000000 0.000815 Ry/Bohr/e siesta: 52 -118085.4625 -118085.4552 -118085.4906 0.0600 -4.5363 Dipole moment in unit cell = 0.0000 -0.0000 -2.9699 D Electric field for dipole correction = 0.000000 0.000000 0.000821 Ry/Bohr/e siesta: 53 -118085.4620 -118085.4632 -118085.4939 0.0581 -4.5362 Dipole moment in unit cell = 0.0000 -0.0000 -2.9042 D Electric field for dipole correction = 0.000000 0.000000 0.000803 Ry/Bohr/e siesta: 54 -118085.4648 -118085.4123 -118085.4435 0.0698 -4.5282 Dipole moment in unit cell = 0.0000 -0.0000 -2.9293 D Electric field for dipole correction = 0.000000 0.000000 0.000810 Ry/Bohr/e siesta: 55 -118085.4612 -118085.4165 -118085.4452 0.0648 -4.5216 Dipole moment in unit cell = 0.0000 -0.0000 -2.9403 D Electric field for dipole correction = 0.000000 0.000000 0.000813 Ry/Bohr/e siesta: 56 -118085.4511 -118085.4387 -118085.4689 0.0484 -4.5199 Dipole moment in unit cell = 0.0000 -0.0000 -2.8596 D Electric field for dipole correction = 0.000000 0.000000 0.000790 Ry/Bohr/e siesta: 57 -118085.4483 -118085.4307 -118085.4667 0.0500 -4.5286 Dipole moment in unit cell = 0.0000 -0.0000 -2.8394 D Electric field for dipole correction = 0.000000 0.000000 0.000785 Ry/Bohr/e siesta: 58 -118085.4614 -118085.4186 -118085.4573 0.0658 -4.5336 Dipole moment in unit cell = 0.0000 -0.0000 -2.8495 D Electric field for dipole correction = 0.000000 0.000000 0.000788 Ry/Bohr/e siesta: 59 -118085.4522 -118085.3849 -118085.4156 0.0533 -4.5343 Dipole moment in unit cell = 0.0000 -0.0000 -2.9106 D Electric field for dipole correction = 0.000000 0.000000 0.000805 Ry/Bohr/e siesta: 60 -118085.4428 -118085.3870 -118085.4227 0.0287 -4.5226 Dipole moment in unit cell = 0.0000 -0.0000 -2.9278 D Electric field for dipole correction = 0.000000 0.000000 0.000809 Ry/Bohr/e siesta: 61 -118085.4514 -118085.3895 -118085.4324 0.0475 -4.5224 Dipole moment in unit cell = 0.0000 -0.0000 -2.9066 D Electric field for dipole correction = 0.000000 0.000000 0.000803 Ry/Bohr/e siesta: 62 -118085.4573 -118085.3853 -118085.4212 0.0594 -4.5284 Dipole moment in unit cell = 0.0000 -0.0000 -2.8959 D Electric field for dipole correction = 0.000000 0.000000 0.000800 Ry/Bohr/e siesta: 63 -118085.4562 -118085.3885 -118085.4205 0.0571 -4.5286 Dipole moment in unit cell = 0.0000 -0.0000 -2.9070 D Electric field for dipole correction = 0.000000 0.000000 0.000803 Ry/Bohr/e siesta: 64 -118085.4563 -118085.3787 -118085.4114 0.0594 -4.5256 Dipole moment in unit cell = 0.0000 -0.0000 -2.8933 D Electric field for dipole correction = 0.000000 0.000000 0.000800 Ry/Bohr/e siesta: 65 -118085.4575 -118085.3844 -118085.4173 0.0581 -4.5283 Dipole moment in unit cell = 0.0000 -0.0000 -2.9224 D Electric field for dipole correction = 0.000000 0.000000 0.000808 Ry/Bohr/e siesta: 66 -118085.4570 -118085.3854 -118085.4174 0.0602 -4.5229 Dipole moment in unit cell = 0.0000 -0.0000 -2.9178 D Electric field for dipole correction = 0.000000 0.000000 0.000806 Ry/Bohr/e siesta: 67 -118085.4588 -118085.3693 -118085.4015 0.0614 -4.5280 Dipole moment in unit cell = 0.0000 -0.0000 -2.8823 D Electric field for dipole correction = 0.000000 0.000000 0.000797 Ry/Bohr/e siesta: 68 -118085.4547 -118085.3750 -118085.4069 0.0522 -4.5335 Dipole moment in unit cell = 0.0000 -0.0000 -2.9371 D Electric field for dipole correction = 0.000000 0.000000 0.000812 Ry/Bohr/e siesta: 69 -118085.4515 -118085.3528 -118085.3873 0.0523 -4.5258 Dipole moment in unit cell = 0.0000 -0.0000 -2.8881 D Electric field for dipole correction = 0.000000 0.000000 0.000798 Ry/Bohr/e siesta: 70 -118085.4511 -118085.3819 -118085.4188 0.0519 -4.5289 Dipole moment in unit cell = 0.0000 -0.0000 -2.8973 D Electric field for dipole correction = 0.000000 0.000000 0.000801 Ry/Bohr/e siesta: 71 -118085.4443 -118085.3916 -118085.4290 0.0291 -4.5254 Dipole moment in unit cell = 0.0000 -0.0000 -2.9017 D Electric field for dipole correction = 0.000000 0.000000 0.000802 Ry/Bohr/e siesta: 72 -118085.4477 -118085.3775 -118085.4199 0.0336 -4.5266 Dipole moment in unit cell = 0.0000 -0.0000 -2.8699 D Electric field for dipole correction = 0.000000 0.000000 0.000793 Ry/Bohr/e siesta: 73 -118085.4530 -118085.3935 -118085.4331 0.0488 -4.5312 Dipole moment in unit cell = 0.0000 -0.0000 -2.8685 D Electric field for dipole correction = 0.000000 0.000000 0.000793 Ry/Bohr/e siesta: 74 -118085.4498 -118085.3423 -118085.3781 0.0490 -4.5323 Dipole moment in unit cell = 0.0000 -0.0000 -2.8805 D Electric field for dipole correction = 0.000000 0.000000 0.000796 Ry/Bohr/e siesta: 75 -118085.4517 -118085.3517 -118085.3896 0.0454 -4.5318 Dipole moment in unit cell = 0.0000 -0.0000 -2.9142 D Electric field for dipole correction = 0.000000 0.000000 0.000805 Ry/Bohr/e siesta: 76 -118085.4458 -118085.3544 -118085.3905 0.0358 -4.5277 Dipole moment in unit cell = 0.0000 -0.0000 -2.8818 D Electric field for dipole correction = 0.000000 0.000000 0.000797 Ry/Bohr/e siesta: 77 -118085.4456 -118085.3566 -118085.3970 0.0354 -4.5289 Dipole moment in unit cell = 0.0000 -0.0000 -2.8921 D Electric field for dipole correction = 0.000000 0.000000 0.000799 Ry/Bohr/e siesta: 78 -118085.4433 -118085.3473 -118085.3877 0.0238 -4.5292 Dipole moment in unit cell = 0.0000 -0.0000 -2.8687 D Electric field for dipole correction = 0.000000 0.000000 0.000793 Ry/Bohr/e siesta: 79 -118085.4442 -118085.3387 -118085.3813 0.0299 -4.5349 Dipole moment in unit cell = 0.0000 -0.0000 -2.8574 D Electric field for dipole correction = 0.000000 0.000000 0.000790 Ry/Bohr/e siesta: 80 -118085.4467 -118085.3607 -118085.4028 0.0445 -4.5334 Dipole moment in unit cell = 0.0000 -0.0000 -2.8647 D Electric field for dipole correction = 0.000000 0.000000 0.000792 Ry/Bohr/e siesta: 81 -118085.4440 -118085.3396 -118085.3802 0.0301 -4.5334 Dipole moment in unit cell = 0.0000 -0.0000 -2.8994 D Electric field for dipole correction = 0.000000 0.000000 0.000801 Ry/Bohr/e siesta: 82 -118085.4467 -118085.3364 -118085.3786 0.0473 -4.5288 Dipole moment in unit cell = 0.0000 -0.0000 -2.9092 D Electric field for dipole correction = 0.000000 0.000000 0.000804 Ry/Bohr/e siesta: 83 -118085.4440 -118085.3212 -118085.3617 0.0283 -4.5279 Dipole moment in unit cell = 0.0000 -0.0000 -2.8990 D Electric field for dipole correction = 0.000000 0.000000 0.000801 Ry/Bohr/e siesta: 84 -118085.4436 -118085.3172 -118085.3594 0.0265 -4.5299 Dipole moment in unit cell = 0.0000 -0.0000 -2.8966 D Electric field for dipole correction = 0.000000 0.000000 0.000801 Ry/Bohr/e siesta: 85 -118085.4434 -118085.3268 -118085.3690 0.0218 -4.5299 Dipole moment in unit cell = 0.0000 -0.0000 -2.8964 D Electric field for dipole correction = 0.000000 0.000000 0.000801 Ry/Bohr/e siesta: 86 -118085.4451 -118085.3228 -118085.3651 0.0255 -4.5288 Dipole moment in unit cell = 0.0000 -0.0000 -2.9316 D Electric field for dipole correction = 0.000000 0.000000 0.000810 Ry/Bohr/e siesta: 87 -118085.4475 -118085.3227 -118085.3639 0.0383 -4.5279 Dipole moment in unit cell = 0.0000 -0.0000 -2.8949 D Electric field for dipole correction = 0.000000 0.000000 0.000800 Ry/Bohr/e siesta: 88 -118085.4443 -118085.3249 -118085.3645 0.0220 -4.5276 Dipole moment in unit cell = 0.0000 -0.0000 -2.8954 D Electric field for dipole correction = 0.000000 0.000000 0.000800 Ry/Bohr/e siesta: 89 -118085.4437 -118085.3306 -118085.3722 0.0186 -4.5272 Dipole moment in unit cell = 0.0000 -0.0000 -2.9145 D Electric field for dipole correction = 0.000000 0.000000 0.000806 Ry/Bohr/e siesta: 90 -118085.4437 -118085.3423 -118085.3844 0.0179 -4.5213 Dipole moment in unit cell = 0.0000 -0.0000 -2.9150 D Electric field for dipole correction = 0.000000 0.000000 0.000806 Ry/Bohr/e siesta: 91 -118085.4435 -118085.3404 -118085.3823 0.0153 -4.5210 Dipole moment in unit cell = 0.0000 -0.0000 -2.9427 D Electric field for dipole correction = 0.000000 0.000000 0.000813 Ry/Bohr/e siesta: 92 -118085.4444 -118085.3205 -118085.3627 0.0195 -4.5193 Dipole moment in unit cell = 0.0000 -0.0000 -2.9496 D Electric field for dipole correction = 0.000000 0.000000 0.000815 Ry/Bohr/e siesta: 93 -118085.4453 -118085.3141 -118085.3554 0.0242 -4.5193 Dipole moment in unit cell = 0.0000 -0.0000 -2.9182 D Electric field for dipole correction = 0.000000 0.000000 0.000807 Ry/Bohr/e siesta: 94 -118085.4453 -118085.3273 -118085.3678 0.0276 -4.5234 Dipole moment in unit cell = 0.0000 -0.0000 -2.9236 D Electric field for dipole correction = 0.000000 0.000000 0.000808 Ry/Bohr/e siesta: 95 -118085.4440 -118085.3306 -118085.3710 0.0160 -4.5212 Dipole moment in unit cell = 0.0000 -0.0000 -2.9193 D Electric field for dipole correction = 0.000000 0.000000 0.000807 Ry/Bohr/e siesta: 96 -118085.4435 -118085.3283 -118085.3700 0.0156 -4.5216 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: 97 -118085.4433 -118085.3296 -118085.3717 0.0134 -4.5214 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: 98 -118085.4427 -118085.3674 -118085.4097 0.0080 -4.5212 Dipole moment in unit cell = 0.0000 -0.0000 -2.9316 D Electric field for dipole correction = 0.000000 0.000000 0.000810 Ry/Bohr/e siesta: 99 -118085.4427 -118085.3722 -118085.4147 0.0092 -4.5219 Dipole moment in unit cell = 0.0000 -0.0000 -2.9271 D Electric field for dipole correction = 0.000000 0.000000 0.000809 Ry/Bohr/e siesta: 100 -118085.4427 -118085.3729 -118085.4154 0.0086 -4.5230 Dipole moment in unit cell = 0.0000 -0.0000 -2.9128 D Electric field for dipole correction = 0.000000 0.000000 0.000805 Ry/Bohr/e siesta: 101 -118085.4425 -118085.3740 -118085.4166 0.0081 -4.5258 Dipole moment in unit cell = 0.0000 -0.0000 -2.9015 D Electric field for dipole correction = 0.000000 0.000000 0.000802 Ry/Bohr/e siesta: 102 -118085.4425 -118085.3986 -118085.4414 0.0074 -4.5244 Dipole moment in unit cell = 0.0000 -0.0000 -2.8913 D Electric field for dipole correction = 0.000000 0.000000 0.000799 Ry/Bohr/e siesta: 103 -118085.4422 -118085.4022 -118085.4450 0.0059 -4.5253 Dipole moment in unit cell = 0.0000 -0.0000 -2.8685 D Electric field for dipole correction = 0.000000 0.000000 0.000793 Ry/Bohr/e siesta: 104 -118085.4424 -118085.4182 -118085.4613 0.0049 -4.5274 Dipole moment in unit cell = 0.0000 -0.0000 -2.8694 D Electric field for dipole correction = 0.000000 0.000000 0.000793 Ry/Bohr/e siesta: 105 -118085.4422 -118085.4214 -118085.4645 0.0033 -4.5270 Dipole moment in unit cell = 0.0000 -0.0000 -2.8778 D Electric field for dipole correction = 0.000000 0.000000 0.000795 Ry/Bohr/e siesta: 106 -118085.4423 -118085.4268 -118085.4700 0.0029 -4.5257 Dipole moment in unit cell = 0.0000 -0.0000 -2.8789 D Electric field for dipole correction = 0.000000 0.000000 0.000796 Ry/Bohr/e siesta: 107 -118085.4421 -118085.4277 -118085.4708 0.0032 -4.5254 Dipole moment in unit cell = 0.0000 -0.0000 -2.8819 D Electric field for dipole correction = 0.000000 0.000000 0.000797 Ry/Bohr/e siesta: 108 -118085.4420 -118085.4380 -118085.4812 0.0024 -4.5253 Dipole moment in unit cell = 0.0000 -0.0000 -2.8807 D Electric field for dipole correction = 0.000000 0.000000 0.000796 Ry/Bohr/e siesta: 109 -118085.4420 -118085.4406 -118085.4838 0.0022 -4.5254 Dipole moment in unit cell = 0.0000 -0.0000 -2.8835 D Electric field for dipole correction = 0.000000 0.000000 0.000797 Ry/Bohr/e siesta: 110 -118085.4422 -118085.4411 -118085.4843 0.0016 -4.5246 Dipole moment in unit cell = 0.0000 -0.0000 -2.8750 D Electric field for dipole correction = 0.000000 0.000000 0.000795 Ry/Bohr/e siesta: 111 -118085.4422 -118085.4408 -118085.4837 0.0014 -4.5260 Dipole moment in unit cell = 0.0000 -0.0000 -2.8771 D Electric field for dipole correction = 0.000000 0.000000 0.000795 Ry/Bohr/e siesta: 112 -118085.4422 -118085.4416 -118085.4846 0.0014 -4.5257 Dipole moment in unit cell = 0.0000 -0.0000 -2.8740 D Electric field for dipole correction = 0.000000 0.000000 0.000794 Ry/Bohr/e siesta: 113 -118085.4421 -118085.4461 -118085.4891 0.0013 -4.5256 Dipole moment in unit cell = 0.0000 -0.0000 -2.8723 D Electric field for dipole correction = 0.000000 0.000000 0.000794 Ry/Bohr/e siesta: 114 -118085.4422 -118085.4481 -118085.4912 0.0012 -4.5256 Dipole moment in unit cell = 0.0000 -0.0000 -2.8714 D Electric field for dipole correction = 0.000000 0.000000 0.000794 Ry/Bohr/e siesta: 115 -118085.4422 -118085.4509 -118085.4940 0.0007 -4.5256 Dipole moment in unit cell = 0.0000 -0.0000 -2.8736 D Electric field for dipole correction = 0.000000 0.000000 0.000794 Ry/Bohr/e siesta: 116 -118085.4423 -118085.4501 -118085.4931 0.0007 -4.5253 Dipole moment in unit cell = 0.0000 -0.0000 -2.8746 D Electric field for dipole correction = 0.000000 0.000000 0.000795 Ry/Bohr/e siesta: 117 -118085.4422 -118085.4490 -118085.4919 0.0005 -4.5255 Dipole moment in unit cell = 0.0000 -0.0000 -2.8781 D Electric field for dipole correction = 0.000000 0.000000 0.000796 Ry/Bohr/e siesta: E_KS(eV) = -118085.4491 siesta: Atomic forces (eV/Ang): 1 0.492244 -0.226101 1.047161 2 0.672636 0.396625 0.939462 3 1.085950 1.244585 1.636086 4 -0.757766 -0.304436 0.300690 5 0.242178 -0.075270 1.238450 6 0.524665 -1.544693 0.742640 7 0.328599 -0.617073 1.116633 8 -0.699795 0.760249 1.190118 9 -0.265290 -0.229918 1.161782 10 -0.110373 0.735972 0.305404 11 -1.231942 0.038519 0.714340 12 0.041305 0.259422 0.878622 13 -1.549194 -1.134196 -0.108708 14 0.093826 1.674080 0.779744 15 1.013465 0.513692 -0.588436 16 -0.885351 0.235075 0.313293 17 -0.142844 0.099354 0.108445 18 1.042370 -0.152644 0.610258 19 0.476290 -1.416775 -0.186969 20 0.152444 -0.222717 0.120817 21 1.593389 -1.448120 -0.379809 22 -0.232251 -0.249926 0.028510 23 -2.405190 -1.898893 -0.896555 24 0.149000 2.267644 -0.391646 25 -0.095930 -0.076856 0.757908 26 -0.090371 0.036515 -0.933824 27 -0.063442 -0.015246 0.457742 28 -0.005736 -0.008958 0.059697 29 0.092293 -0.004586 -0.309182 30 0.167605 -0.101447 0.192070 31 0.048059 -0.087000 -0.598877 32 -0.001498 0.054584 -0.321504 33 0.110114 -0.039216 -0.017079 34 0.090461 0.082872 -0.290102 35 -0.100920 0.004884 0.101511 36 -0.120969 0.150877 -0.006829 37 0.083816 -0.306628 0.003260 38 0.152316 0.285365 -0.008794 39 -0.154549 -0.121865 0.040365 40 -0.017581 0.011414 0.001214 41 0.105039 -0.136530 0.023015 42 -0.164768 -0.053543 -0.108159 43 0.191792 0.135788 -0.206769 44 0.019612 -0.270958 -0.220980 45 -0.237862 0.166634 -0.197238 46 -0.016068 -0.005424 -0.010387 47 0.009356 0.216785 -0.091685 48 0.044810 0.001555 -0.049135 49 -0.057830 -0.054209 0.354779 50 -0.059721 -0.001083 0.203150 51 0.055583 0.028805 0.082541 52 0.091103 -0.052703 0.448687 53 0.003376 0.003337 0.154642 54 -0.030780 0.004008 0.487460 55 -0.071451 0.018216 0.493538 56 -0.052703 0.005053 0.574144 57 -0.004398 0.012865 0.371286 58 0.026199 -0.033433 0.470365 59 0.067775 -0.002206 0.580068 60 0.023913 0.023951 0.200113 61 0.060051 0.029066 0.015655 62 0.015697 0.024699 0.024336 63 -0.035185 0.052277 -0.078094 64 0.095519 0.044528 -0.072326 65 -0.015755 0.022262 0.032245 66 -0.104499 0.022515 -0.043696 67 -0.036541 -0.088370 -0.165375 68 -0.063411 0.049892 -0.203594 69 -0.035841 -0.081611 -0.108234 70 0.020465 -0.049479 -0.087587 71 0.075321 -0.020756 -0.182153 72 0.045971 -0.052943 -0.154472 73 -0.011924 0.005897 -0.007470 74 -0.007203 0.002960 -0.016092 75 0.006871 -0.000121 0.009508 76 -0.009688 0.003179 0.030632 77 0.009777 0.002474 -0.021183 78 0.021867 0.004927 0.005523 79 0.008794 0.010671 0.053019 80 0.012578 -0.012922 0.058819 81 0.005098 0.010016 0.024256 82 0.000959 0.003187 0.026575 83 -0.011184 0.000354 0.052603 84 -0.011517 0.000925 0.051594 85 0.002956 0.033613 0.085467 86 -0.006549 0.038477 0.083593 87 -0.010744 0.033204 0.082808 88 -0.009999 0.034462 0.058176 89 0.005576 0.028614 0.073355 90 0.013396 0.034803 0.082078 91 -0.008240 -0.017171 -0.116705 92 -0.011380 -0.011095 -0.119147 93 0.008650 -0.010863 -0.115263 94 0.007144 -0.017974 -0.121315 95 -0.001234 -0.021867 -0.132961 96 0.003430 -0.011921 -0.128555 97 0.002241 0.023712 0.161839 98 0.002600 0.021706 0.164421 99 -0.000563 0.023178 0.159055 100 0.001733 0.021430 0.159479 101 -0.001262 0.022923 0.162021 102 -0.002662 0.021459 0.163215 103 0.000394 -0.019004 0.019634 104 0.000615 -0.019418 0.019316 105 -0.001442 -0.017349 0.022475 106 -0.001666 -0.018724 0.020445 107 0.001494 -0.016679 0.020430 108 0.002131 -0.018852 0.021395 109 0.000209 -0.168896 -0.171083 110 0.000732 -0.167153 -0.173255 111 -0.001358 -0.168495 -0.169711 112 -0.002082 -0.167245 -0.171598 113 0.000233 -0.167982 -0.171127 114 0.000434 -0.168295 -0.170473 115 -0.000861 0.067993 -0.203158 116 -0.001419 0.069038 -0.202717 117 0.001297 0.067814 -0.203730 118 0.000705 0.067717 -0.205150 119 -0.000717 0.065450 -0.205699 120 -0.001020 0.069268 -0.204770 121 -0.000244 0.067141 -0.342025 122 -0.000334 0.066412 -0.339408 123 -0.000255 0.067811 -0.336946 124 -0.000103 0.067373 -0.336452 125 0.000436 0.066367 -0.350208 126 0.000681 0.065080 -0.351092 127 -0.000040 -0.029801 -0.204653 128 -0.000009 -0.030316 -0.207078 129 0.000020 -0.030774 -0.209619 130 -0.000099 -0.030874 -0.209255 131 0.000027 -0.028802 -0.196337 132 0.000010 -0.028771 -0.195485 133 -0.032123 0.007110 -3.570919 134 0.011895 -0.493626 -4.512741 ---------------------------------------- Tot -0.326142 -2.170094 -0.177594 ---------------------------------------- Max 4.512741 Res 0.493214 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.512741 constrained Stress-tensor-Voigt (kbar): -20.45 -19.78 -8.11 0.14 -0.28 -0.24 (Free)E + p*V (eV/cell) -118032.1805 Target enthalpy (eV/cell) -118085.4921 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.733 1.829 -0.026 1.762 1.653 1.765 -0.099 -0.076 -0.103 0.006 0.004 0.004 0.006 0.007 2 6.661 1.849 -0.020 1.722 1.625 1.703 -0.086 -0.074 -0.081 0.005 0.004 0.003 0.005 0.006 3 6.842 1.841 -0.037 1.702 1.920 1.681 -0.084 -0.146 -0.073 0.008 0.007 0.005 0.008 0.008 4 6.778 1.847 -0.031 1.676 1.882 1.675 -0.079 -0.142 -0.080 0.006 0.006 0.004 0.006 0.006 5 6.715 1.838 -0.026 1.735 1.662 1.742 -0.095 -0.076 -0.092 0.007 0.006 0.004 0.004 0.005 6 6.797 1.849 -0.034 1.679 1.884 1.687 -0.074 -0.141 -0.084 0.007 0.007 0.005 0.007 0.007 7 6.836 1.836 -0.035 1.701 1.951 1.658 -0.080 -0.152 -0.076 0.008 0.007 0.004 0.007 0.007 8 6.658 1.847 -0.019 1.731 1.599 1.713 -0.086 -0.068 -0.082 0.005 0.004 0.003 0.005 0.006 9 6.732 1.832 -0.026 1.761 1.641 1.771 -0.098 -0.073 -0.103 0.006 0.004 0.004 0.006 0.007 10 6.786 1.844 -0.031 1.681 1.913 1.653 -0.084 -0.146 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.799 1.855 -0.036 1.690 1.881 1.676 -0.078 -0.140 -0.080 0.007 0.007 0.005 0.007 0.007 12 6.735 1.828 -0.025 1.762 1.657 1.764 -0.105 -0.078 -0.096 0.007 0.007 0.004 0.004 0.006 25 6.790 1.856 -0.038 1.766 1.714 1.763 -0.102 -0.099 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.837 1.860 -0.048 1.783 1.750 1.777 -0.109 -0.105 -0.108 0.007 0.009 0.006 0.008 0.007 27 6.796 1.856 -0.039 1.759 1.749 1.743 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.812 1.858 -0.043 1.765 1.758 1.752 -0.103 -0.108 -0.101 0.007 0.008 0.006 0.008 0.006 29 6.828 1.859 -0.046 1.784 1.739 1.773 -0.109 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.857 -0.040 1.764 1.721 1.769 -0.102 -0.101 -0.104 0.006 0.007 0.006 0.007 0.006 31 6.819 1.859 -0.044 1.773 1.739 1.770 -0.106 -0.103 -0.104 0.007 0.008 0.006 0.008 0.006 32 6.825 1.859 -0.046 1.776 1.738 1.778 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.800 1.858 -0.040 1.749 1.769 1.735 -0.099 -0.109 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.824 1.859 -0.045 1.778 1.737 1.777 -0.107 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 35 6.815 1.859 -0.043 1.771 1.746 1.761 -0.105 -0.104 -0.102 0.007 0.008 0.005 0.008 0.006 36 6.803 1.858 -0.041 1.746 1.774 1.739 -0.098 -0.110 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.822 1.855 -0.042 1.768 1.756 1.764 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.826 1.854 -0.042 1.772 1.755 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.830 1.854 -0.043 1.773 1.758 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.831 1.854 -0.043 1.775 1.755 1.772 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.822 1.854 -0.042 1.771 1.750 1.769 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 55 6.822 1.855 -0.042 1.765 1.756 1.768 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.818 1.855 -0.041 1.761 1.761 1.761 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.761 1.761 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.817 1.855 -0.041 1.761 1.761 1.760 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 59 6.817 1.855 -0.041 1.760 1.760 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.771 1.756 1.773 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 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 84 6.818 1.855 -0.041 1.767 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 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.220 0.438 0.192 1.970 1.984 1.974 1.981 1.976 0.006 0.005 0.009 0.007 0.007 0.210 0.238 0.224 14 11.147 0.283 0.284 1.977 1.971 1.956 1.980 1.966 0.007 0.008 0.008 0.006 0.006 0.241 0.232 0.223 15 11.181 0.370 0.226 1.970 1.982 1.974 1.983 1.969 0.006 0.006 0.007 0.004 0.006 0.226 0.238 0.213 16 11.181 0.367 0.223 1.966 1.978 1.967 1.980 1.969 0.007 0.007 0.009 0.006 0.008 0.236 0.237 0.221 17 11.152 0.289 0.288 1.980 1.972 1.963 1.980 1.969 0.005 0.007 0.007 0.005 0.004 0.232 0.232 0.217 18 11.211 0.428 0.194 1.968 1.982 1.972 1.981 1.976 0.007 0.006 0.009 0.007 0.007 0.206 0.235 0.234 19 11.153 0.289 0.285 1.971 1.978 1.963 1.973 1.972 0.006 0.005 0.007 0.007 0.007 0.228 0.233 0.228 20 11.157 0.299 0.283 1.971 1.979 1.964 1.975 1.977 0.004 0.006 0.007 0.007 0.005 0.220 0.231 0.228 21 11.158 0.335 0.235 1.965 1.982 1.970 1.980 1.968 0.007 0.005 0.008 0.005 0.008 0.230 0.232 0.227 22 11.151 0.296 0.284 1.972 1.978 1.963 1.974 1.976 0.005 0.006 0.007 0.007 0.006 0.221 0.230 0.226 23 11.152 0.280 0.294 1.971 1.979 1.966 1.971 1.971 0.005 0.005 0.008 0.008 0.006 0.228 0.233 0.227 24 11.165 0.341 0.233 1.967 1.979 1.970 1.984 1.967 0.007 0.006 0.007 0.004 0.007 0.228 0.232 0.232 37 11.196 0.380 0.212 1.976 1.979 1.974 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.228 0.230 38 11.166 0.338 0.232 1.975 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.229 0.226 0.230 39 11.170 0.337 0.233 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.233 40 11.195 0.381 0.211 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.229 41 11.174 0.342 0.231 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.231 42 11.183 0.363 0.220 1.976 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.230 43 11.188 0.364 0.221 1.977 1.980 1.974 1.978 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.233 44 11.189 0.362 0.225 1.976 1.980 1.975 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.228 0.227 0.233 45 11.191 0.365 0.223 1.976 1.980 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.228 0.235 46 11.180 0.348 0.230 1.977 1.979 1.972 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.231 47 11.193 0.366 0.222 1.975 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.234 48 11.189 0.368 0.220 1.976 1.980 1.975 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.231 61 11.166 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 62 11.172 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.233 63 11.172 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 0.231 0.233 64 11.166 0.322 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 65 11.172 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.233 66 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 67 11.171 0.338 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.228 68 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.230 69 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 71 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.229 72 11.172 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 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 0.232 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 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.150 0.766 0.023 0.242 0.248 0.247 0.084 0.050 0.083 0.103 0.065 0.075 0.063 0.102 134 2.415 1.180 0.008 0.235 0.305 0.242 0.054 0.040 0.048 0.071 0.051 0.060 0.052 0.069 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 291 MB siesta: ============================== Begin CG move = 6 ============================== outcoor: Atomic coordinates (fractional): 0.45398675 0.43277325 0.38277469 1 1 O 0.50026781 0.92541716 0.38126950 1 2 O 0.98490001 0.16795746 0.37655936 1 3 O 0.98528783 0.66866035 0.37588922 1 4 O 0.64993487 0.14526537 0.38267198 1 5 O 0.64990897 0.66902065 0.37612786 1 6 O 0.81743716 0.41600501 0.37669794 1 7 O 0.80071672 0.93012956 0.37969553 1 8 O 0.18187324 0.43404448 0.38275413 1 9 O 0.15195688 0.91688682 0.37629962 1 10 O 0.31904268 0.16913732 0.37818695 1 11 O 0.31826569 0.63978317 0.38405708 1 12 O 0.66174115 0.33933580 0.36809274 2 13 Zn 0.65184669 0.81744310 0.36185508 2 14 Zn 0.97346594 0.32862897 0.36872564 2 15 Zn 0.99378226 0.83144528 0.36553182 2 16 Zn 0.31725575 0.32077485 0.36251531 2 17 Zn 0.30786876 0.83142831 0.36695890 2 18 Zn 0.47275485 0.10071377 0.36365429 2 19 Zn 0.49413514 0.59142644 0.36213142 2 20 Zn 0.14211619 0.09115061 0.36796644 2 21 Zn 0.14129910 0.59163858 0.36221404 2 22 Zn 0.83474709 0.10891972 0.36318841 2 23 Zn 0.81750296 0.57177691 0.36788737 2 24 Zn 0.64852146 0.32884336 0.32411231 1 25 O 0.65068142 0.83013563 0.32288864 1 26 O 0.98669121 0.33068033 0.32361840 1 27 O 0.98316398 0.83016442 0.32291234 1 28 O 0.31774389 0.33034480 0.32257346 1 29 O 0.31917285 0.82695802 0.32468260 1 30 O 0.48496457 0.08090176 0.32391904 1 31 O 0.48236882 0.57980649 0.32221147 1 32 O 0.15111371 0.08105369 0.32342032 1 33 O 0.15326590 0.57974240 0.32219133 1 34 O 0.81679202 0.08136457 0.32198026 1 35 O 0.81769296 0.57876667 0.32328287 1 36 O 0.81809802 0.41402640 0.30949871 2 37 Zn 0.81743771 0.91157289 0.30895329 2 38 Zn 0.15057929 0.41244279 0.30856559 2 39 Zn 0.15139181 0.91364883 0.30974561 2 40 Zn 0.48443675 0.41271707 0.30854146 2 41 Zn 0.48424222 0.91331693 0.30935021 2 42 Zn 0.64906064 0.16244814 0.30821017 2 43 Zn 0.65379332 0.66324233 0.30886662 2 44 Zn 0.31758231 0.16061520 0.30882995 2 45 Zn 0.31764610 0.66420537 0.30728971 2 46 Zn 0.98654731 0.16259707 0.30880637 2 47 Zn 0.98150047 0.66284933 0.30897902 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31746323 0.50076488 0.40050248 4 133 Al 0.65608464 0.00788348 0.40603287 4 134 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 -8.3473 D Electric field for dipole correction = 0.000000 0.000000 0.002307 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118086.5577 -118086.1842 -118086.2272 0.5111 -4.0496 Dipole moment in unit cell = 0.0000 0.0000 24.0963 D Electric field for dipole correction = 0.000000 -0.000000 -0.006660 Ry/Bohr/e siesta: 2 -118155.5915 -118080.5096 -118080.5097 1.8764 -1.5522 Dipole moment in unit cell = 0.0000 -0.0000 -7.1608 D Electric field for dipole correction = 0.000000 0.000000 0.001979 Ry/Bohr/e siesta: 3 -118086.1162 -118086.1529 -118086.2777 0.4362 -4.0731 Dipole moment in unit cell = 0.0000 -0.0000 -2.5733 D Electric field for dipole correction = 0.000000 0.000000 0.000711 Ry/Bohr/e siesta: 4 -118085.3243 -118085.8050 -118085.8050 0.3131 -4.4606 Dipole moment in unit cell = 0.0000 -0.0000 -2.9309 D Electric field for dipole correction = 0.000000 0.000000 0.000810 Ry/Bohr/e siesta: 5 -118085.2932 -118085.8386 -118085.9151 0.1654 -4.4445 Dipole moment in unit cell = 0.0000 -0.0000 -3.3468 D Electric field for dipole correction = 0.000000 0.000000 0.000925 Ry/Bohr/e siesta: 6 -118085.3124 -118085.8786 -118085.9227 0.1777 -4.4171 Dipole moment in unit cell = 0.0000 -0.0000 -3.4694 D Electric field for dipole correction = 0.000000 0.000000 0.000959 Ry/Bohr/e siesta: 7 -118085.3172 -118085.8726 -118085.8889 0.1743 -4.4073 Dipole moment in unit cell = 0.0000 -0.0000 -2.4946 D Electric field for dipole correction = 0.000000 0.000000 0.000689 Ry/Bohr/e siesta: 8 -118085.2837 -118085.4765 -118085.4860 0.0891 -4.4547 Dipole moment in unit cell = 0.0000 -0.0000 -2.5262 D Electric field for dipole correction = 0.000000 0.000000 0.000698 Ry/Bohr/e siesta: 9 -118085.2814 -118085.4815 -118085.4960 0.0926 -4.4539 Dipole moment in unit cell = 0.0000 -0.0000 -2.6072 D Electric field for dipole correction = 0.000000 0.000000 0.000721 Ry/Bohr/e siesta: 10 -118085.2735 -118085.3141 -118085.3275 0.0948 -4.4353 Dipole moment in unit cell = 0.0000 -0.0000 -2.7514 D Electric field for dipole correction = 0.000000 0.000000 0.000760 Ry/Bohr/e siesta: 11 -118085.2757 -118085.2710 -118085.2782 0.0946 -4.4098 Dipole moment in unit cell = 0.0000 -0.0000 -2.6917 D Electric field for dipole correction = 0.000000 0.000000 0.000744 Ry/Bohr/e siesta: 12 -118085.2634 -118085.1686 -118085.1751 0.0628 -4.4205 Dipole moment in unit cell = 0.0000 -0.0000 -2.7658 D Electric field for dipole correction = 0.000000 0.000000 0.000764 Ry/Bohr/e siesta: 13 -118085.2523 -118085.1766 -118085.1861 0.0445 -4.4302 Dipole moment in unit cell = 0.0000 -0.0000 -2.7142 D Electric field for dipole correction = 0.000000 0.000000 0.000750 Ry/Bohr/e siesta: 14 -118085.2488 -118085.1702 -118085.1836 0.0319 -4.4346 Dipole moment in unit cell = 0.0000 -0.0000 -2.7535 D Electric field for dipole correction = 0.000000 0.000000 0.000761 Ry/Bohr/e siesta: 15 -118085.2511 -118085.1773 -118085.1929 0.0403 -4.4317 Dipole moment in unit cell = 0.0000 -0.0000 -2.7364 D Electric field for dipole correction = 0.000000 0.000000 0.000756 Ry/Bohr/e siesta: 16 -118085.2447 -118085.1796 -118085.1938 0.0281 -4.4364 Dipole moment in unit cell = 0.0000 -0.0000 -2.7533 D Electric field for dipole correction = 0.000000 0.000000 0.000761 Ry/Bohr/e siesta: 17 -118085.2426 -118085.1847 -118085.2029 0.0206 -4.4332 Dipole moment in unit cell = 0.0000 -0.0000 -2.7704 D Electric field for dipole correction = 0.000000 0.000000 0.000766 Ry/Bohr/e siesta: 18 -118085.2448 -118085.1802 -118085.2008 0.0288 -4.4304 Dipole moment in unit cell = 0.0000 -0.0000 -2.6260 D Electric field for dipole correction = 0.000000 0.000000 0.000726 Ry/Bohr/e siesta: 19 -118085.2440 -118085.2018 -118085.2202 0.0201 -4.4598 Dipole moment in unit cell = 0.0000 -0.0000 -2.6367 D Electric field for dipole correction = 0.000000 0.000000 0.000729 Ry/Bohr/e siesta: 20 -118085.2480 -118085.1966 -118085.2147 0.0313 -4.4578 Dipole moment in unit cell = 0.0000 -0.0000 -2.5122 D Electric field for dipole correction = 0.000000 0.000000 0.000694 Ry/Bohr/e siesta: 21 -118085.2422 -118085.2293 -118085.2446 0.0191 -4.4703 Dipole moment in unit cell = 0.0000 -0.0000 -2.5015 D Electric field for dipole correction = 0.000000 0.000000 0.000691 Ry/Bohr/e siesta: 22 -118085.2418 -118085.2307 -118085.2505 0.0175 -4.4712 Dipole moment in unit cell = 0.0000 -0.0000 -2.5234 D Electric field for dipole correction = 0.000000 0.000000 0.000697 Ry/Bohr/e siesta: 23 -118085.2423 -118085.2290 -118085.2493 0.0190 -4.4683 Dipole moment in unit cell = 0.0000 -0.0000 -2.5106 D Electric field for dipole correction = 0.000000 0.000000 0.000694 Ry/Bohr/e siesta: 24 -118085.2373 -118085.2548 -118085.2745 0.0048 -4.4627 Dipole moment in unit cell = 0.0000 -0.0000 -2.5322 D Electric field for dipole correction = 0.000000 0.000000 0.000700 Ry/Bohr/e siesta: 25 -118085.2388 -118085.2498 -118085.2739 0.0052 -4.4603 Dipole moment in unit cell = 0.0000 -0.0000 -2.5196 D Electric field for dipole correction = 0.000000 0.000000 0.000696 Ry/Bohr/e siesta: 26 -118085.2366 -118085.2570 -118085.2796 0.0095 -4.4603 Dipole moment in unit cell = 0.0000 -0.0000 -2.5196 D Electric field for dipole correction = 0.000000 0.000000 0.000696 Ry/Bohr/e siesta: 27 -118085.2375 -118085.2536 -118085.2783 0.0033 -4.4616 Dipole moment in unit cell = 0.0000 -0.0000 -2.5241 D Electric field for dipole correction = 0.000000 0.000000 0.000698 Ry/Bohr/e siesta: 28 -118085.2381 -118085.2513 -118085.2751 0.0026 -4.4612 Dipole moment in unit cell = 0.0000 -0.0000 -2.5332 D Electric field for dipole correction = 0.000000 0.000000 0.000700 Ry/Bohr/e siesta: 29 -118085.2381 -118085.2502 -118085.2733 0.0028 -4.4601 Dipole moment in unit cell = 0.0000 -0.0000 -2.5248 D Electric field for dipole correction = 0.000000 0.000000 0.000698 Ry/Bohr/e siesta: 30 -118085.2370 -118085.2499 -118085.2730 0.0067 -4.4604 Dipole moment in unit cell = 0.0000 -0.0000 -2.5273 D Electric field for dipole correction = 0.000000 0.000000 0.000699 Ry/Bohr/e siesta: 31 -118085.2380 -118085.2407 -118085.2650 0.0012 -4.4608 Dipole moment in unit cell = 0.0000 -0.0000 -2.5157 D Electric field for dipole correction = 0.000000 0.000000 0.000695 Ry/Bohr/e siesta: 32 -118085.2380 -118085.2409 -118085.2642 0.0016 -4.4625 Dipole moment in unit cell = 0.0000 -0.0000 -2.5183 D Electric field for dipole correction = 0.000000 0.000000 0.000696 Ry/Bohr/e siesta: 33 -118085.2383 -118085.2394 -118085.2627 0.0018 -4.4620 Dipole moment in unit cell = 0.0000 -0.0000 -2.5204 D Electric field for dipole correction = 0.000000 0.000000 0.000697 Ry/Bohr/e siesta: 34 -118085.2380 -118085.2391 -118085.2621 0.0015 -4.4615 Dipole moment in unit cell = 0.0000 -0.0000 -2.5266 D Electric field for dipole correction = 0.000000 0.000000 0.000698 Ry/Bohr/e siesta: 35 -118085.2377 -118085.2378 -118085.2611 0.0013 -4.4606 Dipole moment in unit cell = 0.0000 -0.0000 -2.5271 D Electric field for dipole correction = 0.000000 0.000000 0.000698 Ry/Bohr/e siesta: 36 -118085.2383 -118085.2365 -118085.2600 0.0026 -4.4614 Dipole moment in unit cell = 0.0000 -0.0000 -2.5285 D Electric field for dipole correction = 0.000000 0.000000 0.000699 Ry/Bohr/e siesta: 37 -118085.2380 -118085.2353 -118085.2583 0.0011 -4.4616 Dipole moment in unit cell = 0.0000 -0.0000 -2.5297 D Electric field for dipole correction = 0.000000 0.000000 0.000699 Ry/Bohr/e siesta: 38 -118085.2378 -118085.2351 -118085.2584 0.0010 -4.4613 Dipole moment in unit cell = 0.0000 -0.0000 -2.5288 D Electric field for dipole correction = 0.000000 0.000000 0.000699 Ry/Bohr/e siesta: 39 -118085.2381 -118085.2353 -118085.2587 0.0024 -4.4616 Dipole moment in unit cell = 0.0000 -0.0000 -2.5295 D Electric field for dipole correction = 0.000000 0.000000 0.000699 Ry/Bohr/e siesta: 40 -118085.2378 -118085.2352 -118085.2583 0.0002 -4.4611 Dipole moment in unit cell = 0.0000 -0.0000 -2.5291 D Electric field for dipole correction = 0.000000 0.000000 0.000699 Ry/Bohr/e siesta: E_KS(eV) = -118085.2351 siesta: Atomic forces (eV/Ang): 1 1.879437 -0.967634 0.276623 2 0.662076 0.433713 0.824761 3 1.672386 1.875140 2.465254 4 -1.019805 -0.423001 0.369392 5 0.392626 0.542467 1.003880 6 0.714610 -2.000081 1.002766 7 0.719365 -0.838692 1.579489 8 -0.689055 0.718776 1.180647 9 -1.725240 -1.027184 0.334469 10 -0.219003 1.019565 0.388474 11 -1.559509 -0.013654 0.928617 12 0.048636 1.735450 0.168897 13 -2.695124 -1.626886 -0.579863 14 0.136776 2.738587 1.203974 15 1.714700 1.002349 -0.745128 16 -1.074682 0.226246 0.372188 17 -0.168767 0.474554 0.297444 18 1.397931 -0.251961 0.681947 19 1.075405 -1.782907 0.195683 20 -0.199373 -0.312020 0.317835 21 2.497126 -1.933863 -0.550313 22 0.071544 -0.329284 0.177299 23 -3.775869 -3.159761 -1.356473 24 0.220237 3.215954 -0.571023 25 -0.052907 -0.088046 0.887479 26 -0.110293 0.110308 -1.363061 27 -0.146898 -0.061910 0.579685 28 0.012717 -0.015976 0.018231 29 0.113978 -0.032239 -0.491098 30 0.196025 -0.094732 0.130029 31 0.105225 -0.132462 -0.886863 32 0.020471 0.071558 -0.509773 33 0.115050 -0.023246 0.026963 34 0.096224 0.095401 -0.478594 35 -0.114811 0.044084 0.179815 36 -0.165509 0.160161 0.049466 37 0.079109 -0.394671 -0.043126 38 0.212002 0.342064 0.003483 39 -0.165182 -0.118234 0.068149 40 -0.014495 -0.024882 0.001527 41 0.106182 -0.158969 0.068007 42 -0.230968 -0.084575 -0.091951 43 0.244130 0.178729 -0.253561 44 -0.010476 -0.343900 -0.295335 45 -0.287159 0.235329 -0.271898 46 -0.037843 -0.017937 0.054538 47 0.006059 0.267075 -0.172375 48 0.099025 0.020324 -0.059445 49 -0.070024 -0.058595 0.375912 50 -0.078249 0.001849 0.205707 51 0.066642 0.032101 0.069866 52 0.104808 -0.059656 0.467369 53 0.004516 0.004586 0.156768 54 -0.025962 0.007328 0.520582 55 -0.082906 0.013965 0.522846 56 -0.063926 0.015823 0.609661 57 -0.009415 0.009964 0.393048 58 0.028138 -0.033479 0.481497 59 0.085040 -0.002146 0.608232 60 0.032721 0.028387 0.200857 61 0.078137 0.033691 -0.010622 62 0.025502 0.021115 0.004303 63 -0.042867 0.062410 -0.119450 64 0.100623 0.048771 -0.104081 65 -0.026181 0.021626 0.015217 66 -0.119235 0.023204 -0.067452 67 -0.045777 -0.092838 -0.195312 68 -0.082971 0.052346 -0.235351 69 -0.041556 -0.089858 -0.124708 70 0.028407 -0.056385 -0.106329 71 0.090531 -0.013983 -0.211448 72 0.057395 -0.059370 -0.194816 73 -0.015802 0.004864 0.006719 74 -0.010029 0.003248 -0.005171 75 0.007974 -0.002152 0.029454 76 -0.010276 0.002579 0.049735 77 0.012535 0.002001 -0.010422 78 0.025135 0.004824 0.019202 79 0.011417 0.011228 0.069773 80 0.016654 -0.013289 0.076381 81 0.005706 0.011344 0.034074 82 -0.000251 0.004551 0.037882 83 -0.014482 -0.000822 0.069378 84 -0.014509 0.001960 0.069842 85 0.003884 0.034793 0.080198 86 -0.007478 0.038927 0.078037 87 -0.014213 0.032561 0.074048 88 -0.012258 0.034034 0.048193 89 0.008117 0.028725 0.062838 90 0.016641 0.033539 0.073018 91 -0.011102 -0.017255 -0.123942 92 -0.013855 -0.009300 -0.125575 93 0.011331 -0.009913 -0.121628 94 0.009870 -0.017280 -0.129025 95 -0.001128 -0.022927 -0.142749 96 0.003294 -0.012396 -0.139365 97 0.003066 0.023899 0.165231 98 0.003130 0.021832 0.168379 99 -0.000657 0.023040 0.160973 100 0.001920 0.021467 0.161894 101 -0.001876 0.022945 0.165415 102 -0.003405 0.021771 0.166821 103 -0.000152 -0.019436 0.021995 104 0.000090 -0.020180 0.022088 105 -0.001496 -0.017596 0.026315 106 -0.001611 -0.019393 0.024191 107 0.002130 -0.017031 0.023137 108 0.002716 -0.019761 0.023984 109 0.000220 -0.167908 -0.172422 110 0.000887 -0.166444 -0.174703 111 -0.001953 -0.167857 -0.170310 112 -0.002713 -0.166894 -0.172581 113 0.000731 -0.167272 -0.171930 114 0.000880 -0.168079 -0.171197 115 -0.001005 0.067500 -0.203184 116 -0.001406 0.068899 -0.202812 117 0.001847 0.067524 -0.204429 118 0.001071 0.067719 -0.205896 119 -0.001133 0.065138 -0.206453 120 -0.001469 0.069435 -0.205559 121 -0.000237 0.067124 -0.341609 122 -0.000387 0.066316 -0.338941 123 -0.000411 0.067758 -0.336701 124 -0.000231 0.067268 -0.336107 125 0.000606 0.066353 -0.349901 126 0.000849 0.064943 -0.350730 127 -0.000046 -0.029784 -0.204924 128 -0.000019 -0.030331 -0.207350 129 0.000006 -0.030801 -0.209919 130 -0.000106 -0.030923 -0.209538 131 0.000050 -0.028831 -0.196616 132 0.000035 -0.028825 -0.195766 133 0.058324 0.085054 -1.757224 134 -0.098676 -1.114522 -4.996125 ---------------------------------------- Tot 0.126218 -2.082054 -0.702180 ---------------------------------------- Max 4.996125 Res 0.638490 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.996125 constrained Stress-tensor-Voigt (kbar): -22.89 -21.95 -9.30 0.09 -0.15 -0.35 (Free)E + p*V (eV/cell) -118025.5549 Target enthalpy (eV/cell) -118085.2585 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.770 1.828 -0.030 1.775 1.678 1.796 -0.105 -0.081 -0.116 0.005 0.004 0.004 0.006 0.006 2 6.647 1.843 -0.015 1.725 1.600 1.708 -0.086 -0.070 -0.080 0.005 0.004 0.003 0.004 0.005 3 6.862 1.835 -0.037 1.710 1.932 1.679 -0.084 -0.146 -0.067 0.009 0.008 0.006 0.008 0.009 4 6.786 1.847 -0.032 1.674 1.891 1.678 -0.078 -0.143 -0.080 0.006 0.006 0.004 0.006 0.006 5 6.726 1.831 -0.025 1.760 1.659 1.748 -0.101 -0.076 -0.095 0.007 0.006 0.005 0.003 0.005 6 6.804 1.849 -0.035 1.674 1.888 1.694 -0.072 -0.140 -0.085 0.007 0.007 0.005 0.007 0.007 7 6.854 1.831 -0.036 1.702 1.962 1.665 -0.078 -0.152 -0.075 0.009 0.008 0.005 0.007 0.008 8 6.647 1.840 -0.015 1.733 1.572 1.726 -0.085 -0.064 -0.083 0.005 0.004 0.003 0.005 0.006 9 6.774 1.832 -0.032 1.774 1.666 1.806 -0.105 -0.079 -0.117 0.006 0.004 0.004 0.006 0.006 10 6.795 1.843 -0.032 1.684 1.926 1.650 -0.085 -0.148 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.805 1.857 -0.038 1.695 1.881 1.674 -0.078 -0.140 -0.080 0.007 0.007 0.006 0.007 0.007 12 6.770 1.825 -0.028 1.805 1.677 1.766 -0.122 -0.082 -0.098 0.007 0.008 0.004 0.003 0.005 25 6.785 1.856 -0.037 1.766 1.706 1.765 -0.102 -0.098 -0.101 0.006 0.006 0.006 0.007 0.006 26 6.845 1.861 -0.049 1.788 1.748 1.783 -0.111 -0.103 -0.110 0.007 0.009 0.006 0.009 0.007 27 6.793 1.855 -0.038 1.758 1.749 1.742 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.814 1.858 -0.043 1.766 1.762 1.751 -0.103 -0.109 -0.102 0.007 0.008 0.006 0.008 0.006 29 6.831 1.859 -0.046 1.786 1.740 1.775 -0.110 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.797 1.857 -0.040 1.766 1.717 1.771 -0.103 -0.100 -0.104 0.006 0.007 0.006 0.007 0.006 31 6.825 1.859 -0.046 1.778 1.737 1.776 -0.108 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 32 6.828 1.859 -0.046 1.777 1.738 1.781 -0.108 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.802 1.857 -0.040 1.751 1.773 1.734 -0.099 -0.110 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.827 1.859 -0.046 1.779 1.739 1.779 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.814 1.859 -0.043 1.771 1.744 1.761 -0.105 -0.104 -0.102 0.007 0.007 0.005 0.008 0.006 36 6.807 1.858 -0.041 1.746 1.778 1.740 -0.098 -0.111 -0.098 0.006 0.008 0.006 0.008 0.006 49 6.822 1.855 -0.042 1.769 1.756 1.764 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.828 1.854 -0.042 1.773 1.755 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.832 1.854 -0.043 1.774 1.758 1.772 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.776 1.754 1.774 -0.107 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.772 1.748 1.771 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.822 1.855 -0.042 1.766 1.755 1.769 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.818 1.855 -0.041 1.761 1.760 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.761 1.762 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.041 1.762 1.761 1.761 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.818 1.855 -0.042 1.761 1.759 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.044 1.772 1.755 1.775 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 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 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 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 -0.041 1.767 1.747 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 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 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 84 6.818 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 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.730 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 11.225 0.445 0.193 1.968 1.985 1.975 1.981 1.976 0.005 0.005 0.008 0.006 0.007 0.209 0.238 0.222 14 11.145 0.284 0.286 1.979 1.969 1.954 1.980 1.965 0.006 0.009 0.008 0.006 0.006 0.241 0.230 0.221 15 11.173 0.365 0.234 1.968 1.982 1.974 1.985 1.969 0.006 0.006 0.007 0.004 0.006 0.219 0.238 0.210 16 11.189 0.372 0.223 1.967 1.979 1.970 1.981 1.970 0.007 0.006 0.008 0.005 0.007 0.236 0.237 0.219 17 11.151 0.290 0.290 1.981 1.972 1.965 1.981 1.968 0.005 0.007 0.007 0.005 0.004 0.228 0.232 0.217 18 11.219 0.438 0.192 1.967 1.983 1.972 1.981 1.977 0.006 0.006 0.009 0.007 0.007 0.205 0.235 0.234 19 11.150 0.290 0.287 1.972 1.977 1.962 1.972 1.973 0.005 0.006 0.008 0.008 0.006 0.228 0.231 0.226 20 11.156 0.300 0.284 1.971 1.979 1.965 1.975 1.977 0.004 0.006 0.007 0.007 0.005 0.219 0.230 0.226 21 11.153 0.329 0.237 1.966 1.982 1.971 1.980 1.970 0.007 0.004 0.007 0.005 0.007 0.230 0.231 0.225 22 11.151 0.297 0.285 1.971 1.979 1.965 1.974 1.977 0.004 0.006 0.007 0.007 0.005 0.220 0.230 0.224 23 11.153 0.276 0.303 1.969 1.979 1.968 1.970 1.968 0.005 0.005 0.008 0.008 0.006 0.229 0.234 0.225 24 11.161 0.336 0.236 1.970 1.979 1.971 1.985 1.966 0.007 0.005 0.007 0.003 0.007 0.225 0.232 0.232 37 11.199 0.383 0.210 1.977 1.980 1.975 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.228 0.230 38 11.166 0.337 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.227 0.230 39 11.171 0.337 0.233 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.233 40 11.197 0.384 0.210 1.976 1.980 1.975 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.234 0.227 0.228 41 11.175 0.344 0.230 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.230 0.230 42 11.182 0.361 0.221 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.229 43 11.188 0.365 0.220 1.977 1.980 1.974 1.978 1.977 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.232 44 11.190 0.360 0.226 1.976 1.980 1.975 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.227 0.229 0.233 45 11.192 0.362 0.225 1.976 1.980 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.227 0.229 0.235 46 11.181 0.349 0.229 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.231 47 11.195 0.367 0.222 1.976 1.980 1.975 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.228 0.234 48 11.191 0.369 0.219 1.976 1.980 1.975 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.231 61 11.166 0.324 0.240 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 62 11.173 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.231 0.233 63 11.172 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.232 0.233 64 11.166 0.322 0.241 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.232 65 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.233 66 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 67 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.228 68 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.229 69 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.228 70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 71 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.229 72 11.173 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.228 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 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 0.232 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 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 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 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.978 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 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 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 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.009 0.566 0.034 0.240 0.229 0.246 0.086 0.057 0.084 0.119 0.077 0.080 0.073 0.118 134 2.335 1.044 0.012 0.241 0.290 0.254 0.064 0.040 0.062 0.082 0.053 0.062 0.055 0.079 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 297 MB siesta: ============================== Begin CG move = 7 ============================== outcoor: Atomic coordinates (fractional): 0.45747237 0.43112771 0.38207863 1 1 O 0.49779542 0.92427702 0.38047626 1 2 O 0.98424701 0.16844622 0.37697539 1 3 O 0.98508461 0.66858006 0.37583997 1 4 O 0.65065394 0.14924822 0.38217710 1 5 O 0.65014192 0.66889415 0.37604746 1 6 O 0.81747837 0.41524023 0.37713686 1 7 O 0.80331405 0.92869275 0.37887539 1 8 O 0.17832184 0.43220370 0.38206652 1 9 O 0.15185487 0.91703560 0.37626783 1 10 O 0.31884150 0.16899427 0.37811270 1 11 O 0.31818208 0.64321524 0.38331976 1 12 O 0.65882437 0.33912829 0.36773424 2 13 Zn 0.65170582 0.82028188 0.36247826 2 14 Zn 0.97641191 0.33006890 0.36826965 2 15 Zn 0.99234923 0.83213799 0.36559581 2 16 Zn 0.31732228 0.32207619 0.36273941 2 17 Zn 0.30938165 0.83126946 0.36708832 2 18 Zn 0.47464407 0.09855174 0.36429561 2 19 Zn 0.49286396 0.59088334 0.36237883 2 20 Zn 0.14339565 0.09044223 0.36794802 2 21 Zn 0.14257395 0.59106228 0.36245058 2 22 Zn 0.83210405 0.10552897 0.36328043 2 23 Zn 0.81752924 0.57299595 0.36787763 2 24 Zn 0.64880124 0.32896630 0.32401686 1 25 O 0.65067324 0.83002228 0.32285266 1 26 O 0.98644351 0.33053002 0.32360129 1 27 O 0.98341206 0.83006465 0.32288100 1 28 O 0.31773418 0.33017354 0.32249187 1 29 O 0.31895431 0.82706809 0.32456077 1 30 O 0.48499812 0.08098218 0.32388447 1 31 O 0.48254040 0.57989689 0.32213288 1 32 O 0.15100055 0.08108995 0.32346283 1 33 O 0.15307091 0.57983473 0.32211999 1 34 O 0.81691694 0.08148610 0.32194131 1 35 O 0.81766608 0.57873324 0.32333417 1 36 O 0.81804010 0.41376598 0.30949392 2 37 Zn 0.81747934 0.91171989 0.30902840 2 38 Zn 0.15057435 0.41243559 0.30864310 2 39 Zn 0.15151128 0.91355971 0.30975256 2 40 Zn 0.48449834 0.41266506 0.30862517 2 41 Zn 0.48408999 0.91328951 0.30942207 2 42 Zn 0.64915075 0.16256244 0.30826424 2 43 Zn 0.65359460 0.66316248 0.30887331 2 44 Zn 0.31760110 0.16075388 0.30884963 2 45 Zn 0.31765373 0.66420909 0.30736881 2 46 Zn 0.98643845 0.16267663 0.30878370 2 47 Zn 0.98170368 0.66282644 0.30899121 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31749413 0.50079002 0.40211740 4 133 Al 0.65556492 0.00695690 0.40684673 4 134 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 3.5448 D Electric field for dipole correction = 0.000000 -0.000000 -0.000980 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118091.7400 -118084.1671 -118084.1905 0.9518 -4.0211 Dipole moment in unit cell = 0.0000 -0.0000 -225.0536 D Electric field for dipole correction = 0.000000 0.000000 0.062205 Ry/Bohr/e siesta: 2 -129666.5530 -117902.8155 -117902.8649 85.1753 -1.1272 Dipole moment in unit cell = 0.0000 0.0000 1.2510 D Electric field for dipole correction = 0.000000 -0.000000 -0.000346 Ry/Bohr/e siesta: 3 -118088.8923 -118084.2247 -118084.4348 0.9334 -4.2892 Dipole moment in unit cell = 0.0000 -0.0000 -1.2128 D Electric field for dipole correction = 0.000000 0.000000 0.000335 Ry/Bohr/e siesta: 4 -118086.8359 -118084.2539 -118084.3230 0.7940 -4.3219 Dipole moment in unit cell = 0.0000 -0.0000 -0.7755 D Electric field for dipole correction = 0.000000 0.000000 0.000214 Ry/Bohr/e siesta: 5 -118086.8693 -118084.2640 -118084.3557 0.8011 -4.3772 Dipole moment in unit cell = 0.0000 -0.0000 -0.2762 D Electric field for dipole correction = 0.000000 0.000000 0.000076 Ry/Bohr/e siesta: 6 -118087.1022 -118084.2732 -118084.3637 0.8488 -4.4084 Dipole moment in unit cell = 0.0000 -0.0000 -0.6055 D Electric field for dipole correction = 0.000000 0.000000 0.000167 Ry/Bohr/e siesta: 7 -118086.6751 -118084.2909 -118084.3706 0.7193 -4.4422 Dipole moment in unit cell = 0.0000 -0.0000 -2.0051 D Electric field for dipole correction = 0.000000 0.000000 0.000554 Ry/Bohr/e siesta: 8 -118085.9289 -118084.3110 -118084.3974 0.6646 -4.4260 Dipole moment in unit cell = 0.0000 -0.0000 -2.4415 D Electric field for dipole correction = 0.000000 0.000000 0.000675 Ry/Bohr/e siesta: 9 -118085.6635 -118084.3377 -118084.4251 0.4454 -4.4446 Dipole moment in unit cell = 0.0000 -0.0000 -2.5212 D Electric field for dipole correction = 0.000000 0.000000 0.000697 Ry/Bohr/e siesta: 10 -118085.6038 -118084.3667 -118084.4455 0.2509 -4.4533 Dipole moment in unit cell = 0.0000 -0.0000 -2.4127 D Electric field for dipole correction = 0.000000 0.000000 0.000667 Ry/Bohr/e siesta: 11 -118085.5848 -118084.4071 -118084.4636 0.2568 -4.4598 Dipole moment in unit cell = 0.0000 -0.0000 -2.3798 D Electric field for dipole correction = 0.000000 0.000000 0.000658 Ry/Bohr/e siesta: 12 -118085.5770 -118084.4389 -118084.4969 0.2717 -4.4612 Dipole moment in unit cell = 0.0000 -0.0000 -2.5359 D Electric field for dipole correction = 0.000000 0.000000 0.000701 Ry/Bohr/e siesta: 13 -118085.5686 -118084.4571 -118084.5119 0.2416 -4.4564 Dipole moment in unit cell = 0.0000 -0.0000 -3.0305 D Electric field for dipole correction = 0.000000 0.000000 0.000838 Ry/Bohr/e siesta: 14 -118085.5432 -118084.6311 -118084.6705 0.1707 -4.4149 Dipole moment in unit cell = 0.0000 -0.0000 -3.6390 D Electric field for dipole correction = 0.000000 0.000000 0.001006 Ry/Bohr/e siesta: 15 -118085.5270 -118084.7921 -118084.8190 0.0745 -4.3630 Dipole moment in unit cell = 0.0000 -0.0000 -3.7345 D Electric field for dipole correction = 0.000000 0.000000 0.001032 Ry/Bohr/e siesta: 16 -118085.5132 -118084.8513 -118084.8823 0.0471 -4.3807 Dipole moment in unit cell = 0.0000 -0.0000 -2.9873 D Electric field for dipole correction = 0.000000 0.000000 0.000826 Ry/Bohr/e siesta: 17 -118085.4849 -118084.8834 -118084.9172 0.0341 -4.5178 Dipole moment in unit cell = 0.0000 -0.0000 -2.7628 D Electric field for dipole correction = 0.000000 0.000000 0.000764 Ry/Bohr/e siesta: 18 -118085.4824 -118084.9319 -118084.9662 0.0322 -4.5337 Dipole moment in unit cell = 0.0000 -0.0000 -2.6976 D Electric field for dipole correction = 0.000000 0.000000 0.000746 Ry/Bohr/e siesta: 19 -118085.4857 -118084.9620 -118085.0009 0.0283 -4.5458 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: 20 -118085.4903 -118084.9697 -118085.0074 0.0280 -4.5394 Dipole moment in unit cell = 0.0000 -0.0000 -2.7268 D Electric field for dipole correction = 0.000000 0.000000 0.000754 Ry/Bohr/e siesta: 21 -118085.4937 -118085.1265 -118085.1578 0.0401 -4.5295 Dipole moment in unit cell = 0.0000 -0.0000 -2.6916 D Electric field for dipole correction = 0.000000 0.000000 0.000744 Ry/Bohr/e siesta: 22 -118085.4884 -118085.3967 -118085.4239 0.0269 -4.4765 Dipole moment in unit cell = 0.0000 -0.0000 -2.6765 D Electric field for dipole correction = 0.000000 0.000000 0.000740 Ry/Bohr/e siesta: 23 -118085.4857 -118085.4034 -118085.4374 0.0234 -4.4778 Dipole moment in unit cell = 0.0000 -0.0000 -2.6760 D Electric field for dipole correction = 0.000000 0.000000 0.000740 Ry/Bohr/e siesta: 24 -118085.4884 -118085.4094 -118085.4457 0.0321 -4.4853 Dipole moment in unit cell = 0.0000 -0.0000 -2.8023 D Electric field for dipole correction = 0.000000 0.000000 0.000775 Ry/Bohr/e siesta: 25 -118085.4816 -118085.4548 -118085.4874 0.0197 -4.4752 Dipole moment in unit cell = 0.0000 -0.0000 -2.7655 D Electric field for dipole correction = 0.000000 0.000000 0.000764 Ry/Bohr/e siesta: 26 -118085.4831 -118085.4598 -118085.4958 0.0230 -4.4849 Dipole moment in unit cell = 0.0000 -0.0000 -2.7591 D Electric field for dipole correction = 0.000000 0.000000 0.000763 Ry/Bohr/e siesta: 27 -118085.4833 -118085.4599 -118085.4940 0.0237 -4.4863 Dipole moment in unit cell = 0.0000 -0.0000 -2.6988 D Electric field for dipole correction = 0.000000 0.000000 0.000746 Ry/Bohr/e siesta: 28 -118085.4753 -118085.4841 -118085.5180 0.0135 -4.5053 Dipole moment in unit cell = 0.0000 -0.0000 -2.6906 D Electric field for dipole correction = 0.000000 0.000000 0.000744 Ry/Bohr/e siesta: 29 -118085.4760 -118085.4808 -118085.5217 0.0129 -4.5066 Dipole moment in unit cell = 0.0000 -0.0000 -2.6847 D Electric field for dipole correction = 0.000000 0.000000 0.000742 Ry/Bohr/e siesta: 30 -118085.4770 -118085.4826 -118085.5226 0.0111 -4.5103 Dipole moment in unit cell = 0.0000 -0.0000 -2.7093 D Electric field for dipole correction = 0.000000 0.000000 0.000749 Ry/Bohr/e siesta: 31 -118085.4771 -118085.4805 -118085.5194 0.0108 -4.5064 Dipole moment in unit cell = 0.0000 -0.0000 -2.6883 D Electric field for dipole correction = 0.000000 0.000000 0.000743 Ry/Bohr/e siesta: 32 -118085.4766 -118085.4766 -118085.5151 0.0098 -4.5134 Dipole moment in unit cell = 0.0000 -0.0000 -2.7256 D Electric field for dipole correction = 0.000000 0.000000 0.000753 Ry/Bohr/e siesta: 33 -118085.4758 -118085.4713 -118085.5105 0.0096 -4.5078 Dipole moment in unit cell = 0.0000 -0.0000 -2.7285 D Electric field for dipole correction = 0.000000 0.000000 0.000754 Ry/Bohr/e siesta: 34 -118085.4769 -118085.4618 -118085.5016 0.0099 -4.5095 Dipole moment in unit cell = 0.0000 -0.0000 -2.7638 D Electric field for dipole correction = 0.000000 0.000000 0.000764 Ry/Bohr/e siesta: 35 -118085.4768 -118085.4530 -118085.4915 0.0070 -4.5079 Dipole moment in unit cell = 0.0000 -0.0000 -2.7614 D Electric field for dipole correction = 0.000000 0.000000 0.000763 Ry/Bohr/e siesta: 36 -118085.4764 -118085.4498 -118085.4882 0.0057 -4.5095 Dipole moment in unit cell = 0.0000 -0.0000 -2.7308 D Electric field for dipole correction = 0.000000 0.000000 0.000755 Ry/Bohr/e siesta: 37 -118085.4755 -118085.4539 -118085.4926 0.0050 -4.5147 Dipole moment in unit cell = 0.0000 -0.0000 -2.7776 D Electric field for dipole correction = 0.000000 0.000000 0.000768 Ry/Bohr/e siesta: 38 -118085.4762 -118085.4660 -118085.5056 0.0016 -4.5083 Dipole moment in unit cell = 0.0000 -0.0000 -2.7758 D Electric field for dipole correction = 0.000000 0.000000 0.000767 Ry/Bohr/e siesta: 39 -118085.4762 -118085.4663 -118085.5049 0.0011 -4.5087 Dipole moment in unit cell = 0.0000 -0.0000 -2.7762 D Electric field for dipole correction = 0.000000 0.000000 0.000767 Ry/Bohr/e siesta: 40 -118085.4762 -118085.4679 -118085.5066 0.0011 -4.5089 Dipole moment in unit cell = 0.0000 -0.0000 -2.7641 D Electric field for dipole correction = 0.000000 0.000000 0.000764 Ry/Bohr/e siesta: 41 -118085.4762 -118085.4680 -118085.5068 0.0013 -4.5101 Dipole moment in unit cell = 0.0000 -0.0000 -2.7731 D Electric field for dipole correction = 0.000000 0.000000 0.000766 Ry/Bohr/e siesta: 42 -118085.4763 -118085.4682 -118085.5070 0.0013 -4.5082 Dipole moment in unit cell = 0.0000 -0.0000 -2.7737 D Electric field for dipole correction = 0.000000 0.000000 0.000767 Ry/Bohr/e siesta: 43 -118085.4762 -118085.4729 -118085.5115 0.0010 -4.5086 Dipole moment in unit cell = 0.0000 -0.0000 -2.7700 D Electric field for dipole correction = 0.000000 0.000000 0.000766 Ry/Bohr/e siesta: 44 -118085.4762 -118085.4741 -118085.5128 0.0007 -4.5094 Dipole moment in unit cell = 0.0000 -0.0000 -2.7689 D Electric field for dipole correction = 0.000000 0.000000 0.000765 Ry/Bohr/e siesta: 45 -118085.4761 -118085.4760 -118085.5148 0.0003 -4.5094 Dipole moment in unit cell = 0.0000 -0.0000 -2.7692 D Electric field for dipole correction = 0.000000 0.000000 0.000765 Ry/Bohr/e siesta: E_KS(eV) = -118085.4759 siesta: Atomic forces (eV/Ang): 1 0.679311 -0.365834 0.930439 2 0.664034 0.398390 0.891921 3 1.198401 1.379000 1.806158 4 -0.812727 -0.331948 0.315736 5 0.279416 0.035091 1.206877 6 0.562147 -1.646266 0.796237 7 0.402509 -0.670887 1.218693 8 -0.705313 0.769362 1.186490 9 -0.442142 -0.358281 1.039436 10 -0.131497 0.793706 0.323290 11 -1.304063 0.032582 0.759780 12 0.045766 0.497846 0.768099 13 -1.732014 -1.237611 -0.217525 14 0.112932 1.916182 0.859294 15 1.120694 0.594100 -0.652032 16 -0.915163 0.232365 0.325754 17 -0.163205 0.151690 0.142570 18 1.114614 -0.165841 0.633007 19 0.596126 -1.555291 -0.151818 20 0.081442 -0.237298 0.161758 21 1.769449 -1.553670 -0.418343 22 -0.186848 -0.267998 0.054586 23 -2.707248 -2.153033 -0.983017 24 0.155140 2.450432 -0.428982 25 -0.088122 -0.079448 0.789090 26 -0.095147 0.048447 -1.022174 27 -0.080964 -0.024469 0.484123 28 -0.000841 -0.011007 0.051819 29 0.097358 -0.009429 -0.345655 30 0.173877 -0.101496 0.180255 31 0.059142 -0.095401 -0.657560 32 0.002223 0.058401 -0.358750 33 0.112107 -0.035878 -0.009503 34 0.092565 0.086403 -0.327399 35 -0.104182 0.012771 0.115960 36 -0.130179 0.153839 0.004720 37 0.082117 -0.323698 -0.005216 38 0.164722 0.297479 -0.005793 39 -0.157257 -0.122638 0.049919 40 -0.014604 0.005434 0.002095 41 0.106200 -0.140135 0.029171 42 -0.177636 -0.057842 -0.103895 43 0.203905 0.145091 -0.215356 44 0.011813 -0.284120 -0.237332 45 -0.250674 0.180455 -0.212982 46 -0.019270 -0.006486 0.001810 47 0.008726 0.229094 -0.104272 48 0.056056 0.004752 -0.050889 49 -0.060719 -0.055050 0.358421 50 -0.063627 -0.000760 0.203277 51 0.058194 0.029898 0.079003 52 0.094058 -0.054667 0.452264 53 0.003683 0.003737 0.154639 54 -0.029760 0.004505 0.494265 55 -0.073968 0.017213 0.499274 56 -0.055352 0.007543 0.581441 57 -0.005680 0.012050 0.374817 58 0.026811 -0.033093 0.472629 59 0.071771 -0.002114 0.585502 60 0.025772 0.025094 0.200095 61 0.064183 0.030423 0.010640 62 0.017748 0.023538 0.020643 63 -0.036931 0.054751 -0.086580 64 0.096654 0.045226 -0.078696 65 -0.018113 0.022443 0.029387 66 -0.107632 0.022250 -0.048329 67 -0.038662 -0.089312 -0.171153 68 -0.067702 0.050490 -0.210153 69 -0.037034 -0.083425 -0.110789 70 0.022256 -0.050909 -0.091448 71 0.078699 -0.019157 -0.187842 72 0.048445 -0.054389 -0.162900 73 -0.012818 0.005511 -0.004938 74 -0.007770 0.003258 -0.014223 75 0.007129 -0.000706 0.013284 76 -0.009844 0.003195 0.034255 77 0.010384 0.002218 -0.019451 78 0.022566 0.005105 0.007954 79 0.009405 0.010776 0.055988 80 0.013481 -0.013111 0.062267 81 0.005216 0.010306 0.025675 82 0.000686 0.003415 0.028722 83 -0.011914 0.000045 0.055632 84 -0.012131 0.001091 0.055224 85 0.003164 0.034038 0.084793 86 -0.006729 0.038525 0.082700 87 -0.011496 0.033229 0.081356 88 -0.010498 0.034342 0.056387 89 0.006108 0.028788 0.071473 90 0.014080 0.034497 0.080460 91 -0.008882 -0.017324 -0.117811 92 -0.011896 -0.010587 -0.120283 93 0.009252 -0.010810 -0.116217 94 0.007712 -0.017735 -0.122770 95 -0.001216 -0.022206 -0.134656 96 0.003394 -0.011916 -0.130645 97 0.002414 0.023769 0.162431 98 0.002678 0.021809 0.165159 99 -0.000597 0.023181 0.159337 100 0.001774 0.021521 0.159899 101 -0.001403 0.022955 0.162627 102 -0.002808 0.021593 0.163900 103 0.000287 -0.019070 0.019991 104 0.000486 -0.019585 0.019842 105 -0.001428 -0.017367 0.023128 106 -0.001647 -0.018887 0.021159 107 0.001634 -0.016735 0.020852 108 0.002251 -0.019077 0.021876 109 0.000206 -0.168713 -0.171391 110 0.000765 -0.167060 -0.173584 111 -0.001474 -0.168379 -0.169857 112 -0.002215 -0.167224 -0.171828 113 0.000334 -0.167855 -0.171325 114 0.000522 -0.168298 -0.170659 115 -0.000890 0.067900 -0.203075 116 -0.001422 0.068998 -0.202700 117 0.001408 0.067754 -0.203797 118 0.000784 0.067705 -0.205265 119 -0.000805 0.065383 -0.205767 120 -0.001110 0.069291 -0.204892 121 -0.000244 0.067143 -0.341734 122 -0.000349 0.066403 -0.339084 123 -0.000288 0.067832 -0.336690 124 -0.000127 0.067367 -0.336164 125 0.000460 0.066397 -0.349940 126 0.000714 0.065062 -0.350796 127 -0.000043 -0.029835 -0.204946 128 -0.000013 -0.030357 -0.207372 129 0.000018 -0.030817 -0.209917 130 -0.000101 -0.030922 -0.209551 131 0.000031 -0.028847 -0.196633 132 0.000015 -0.028821 -0.195781 133 -0.018314 0.022741 -3.312313 134 -0.008707 -0.599946 -4.640520 ---------------------------------------- Tot -0.273033 -2.245857 -0.381201 ---------------------------------------- Max 4.640520 Res 0.517892 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.640520 constrained Stress-tensor-Voigt (kbar): -20.83 -20.19 -8.36 0.13 -0.26 -0.27 (Free)E + p*V (eV/cell) -118031.0564 Target enthalpy (eV/cell) -118085.5147 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.739 1.829 -0.026 1.765 1.657 1.771 -0.100 -0.076 -0.106 0.006 0.004 0.004 0.006 0.007 2 6.658 1.848 -0.019 1.723 1.619 1.704 -0.086 -0.073 -0.081 0.005 0.004 0.003 0.004 0.006 3 6.847 1.840 -0.037 1.704 1.923 1.681 -0.084 -0.146 -0.072 0.009 0.008 0.006 0.008 0.008 4 6.780 1.847 -0.031 1.676 1.883 1.676 -0.079 -0.142 -0.080 0.006 0.006 0.004 0.006 0.006 5 6.717 1.837 -0.025 1.740 1.661 1.744 -0.096 -0.076 -0.093 0.007 0.006 0.004 0.004 0.005 6 6.799 1.849 -0.034 1.678 1.885 1.689 -0.074 -0.141 -0.085 0.007 0.007 0.005 0.007 0.007 7 6.841 1.835 -0.035 1.702 1.954 1.659 -0.080 -0.152 -0.076 0.008 0.007 0.004 0.007 0.007 8 6.655 1.846 -0.018 1.732 1.592 1.716 -0.086 -0.067 -0.082 0.005 0.004 0.003 0.005 0.006 9 6.739 1.832 -0.027 1.764 1.645 1.778 -0.099 -0.074 -0.106 0.006 0.004 0.004 0.006 0.007 10 6.788 1.844 -0.031 1.683 1.915 1.652 -0.085 -0.147 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.801 1.855 -0.037 1.691 1.881 1.676 -0.078 -0.140 -0.080 0.007 0.007 0.005 0.007 0.007 12 6.742 1.827 -0.025 1.770 1.660 1.765 -0.108 -0.079 -0.097 0.007 0.007 0.004 0.003 0.006 25 6.789 1.856 -0.038 1.766 1.712 1.764 -0.102 -0.099 -0.101 0.006 0.007 0.006 0.007 0.006 26 6.838 1.860 -0.048 1.784 1.749 1.778 -0.109 -0.104 -0.109 0.007 0.009 0.006 0.009 0.007 27 6.795 1.855 -0.038 1.758 1.749 1.743 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.812 1.858 -0.043 1.765 1.758 1.752 -0.103 -0.108 -0.101 0.007 0.008 0.006 0.008 0.006 29 6.829 1.859 -0.046 1.784 1.739 1.774 -0.109 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.797 1.857 -0.040 1.765 1.720 1.769 -0.102 -0.100 -0.104 0.006 0.007 0.006 0.007 0.006 31 6.820 1.859 -0.045 1.774 1.739 1.771 -0.107 -0.103 -0.104 0.007 0.008 0.006 0.008 0.006 32 6.825 1.859 -0.046 1.776 1.738 1.779 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.800 1.858 -0.040 1.750 1.770 1.735 -0.099 -0.109 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.825 1.859 -0.046 1.778 1.737 1.777 -0.108 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 35 6.815 1.859 -0.043 1.771 1.746 1.761 -0.105 -0.104 -0.102 0.007 0.008 0.005 0.008 0.006 36 6.804 1.858 -0.041 1.746 1.775 1.739 -0.098 -0.111 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.822 1.855 -0.042 1.768 1.756 1.764 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.827 1.854 -0.042 1.773 1.755 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.831 1.854 -0.043 1.773 1.758 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.831 1.854 -0.043 1.775 1.755 1.773 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.771 1.749 1.769 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 55 6.822 1.855 -0.042 1.765 1.756 1.768 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.818 1.855 -0.041 1.761 1.761 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.761 1.762 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.817 1.855 -0.041 1.761 1.761 1.760 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 59 6.817 1.855 -0.041 1.760 1.760 1.762 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.771 1.756 1.774 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 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 75 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.767 1.748 1.769 -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 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 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 83 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 84 6.818 1.855 -0.041 1.767 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.221 0.440 0.192 1.970 1.985 1.975 1.981 1.976 0.006 0.005 0.009 0.006 0.007 0.210 0.238 0.223 14 11.147 0.283 0.284 1.978 1.970 1.955 1.980 1.966 0.007 0.008 0.008 0.006 0.006 0.241 0.232 0.222 15 11.180 0.369 0.227 1.970 1.982 1.974 1.984 1.969 0.006 0.006 0.007 0.004 0.006 0.224 0.238 0.212 16 11.183 0.369 0.223 1.967 1.979 1.968 1.980 1.969 0.007 0.007 0.008 0.005 0.007 0.236 0.237 0.221 17 11.152 0.289 0.289 1.980 1.972 1.963 1.981 1.969 0.005 0.007 0.007 0.005 0.004 0.231 0.232 0.217 18 11.213 0.431 0.193 1.968 1.982 1.972 1.981 1.976 0.006 0.006 0.009 0.007 0.007 0.205 0.235 0.234 19 11.152 0.289 0.285 1.971 1.978 1.963 1.973 1.972 0.005 0.005 0.008 0.007 0.007 0.228 0.232 0.228 20 11.157 0.299 0.283 1.971 1.979 1.964 1.975 1.977 0.004 0.006 0.007 0.007 0.005 0.220 0.231 0.228 21 11.157 0.333 0.235 1.966 1.982 1.971 1.980 1.969 0.007 0.005 0.007 0.005 0.008 0.230 0.232 0.227 22 11.151 0.296 0.284 1.971 1.978 1.963 1.974 1.976 0.005 0.006 0.007 0.007 0.006 0.220 0.230 0.226 23 11.152 0.279 0.295 1.970 1.979 1.966 1.971 1.970 0.005 0.005 0.008 0.008 0.006 0.228 0.234 0.227 24 11.164 0.340 0.233 1.967 1.979 1.971 1.984 1.967 0.007 0.006 0.007 0.004 0.007 0.227 0.232 0.232 37 11.197 0.381 0.211 1.976 1.979 1.974 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.228 0.230 38 11.166 0.338 0.232 1.975 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.226 0.230 39 11.171 0.337 0.233 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.233 40 11.195 0.382 0.211 1.976 1.980 1.975 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.228 41 11.174 0.343 0.230 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.231 42 11.183 0.362 0.220 1.976 1.979 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.230 43 11.188 0.364 0.221 1.977 1.980 1.974 1.978 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.233 44 11.189 0.361 0.225 1.976 1.980 1.975 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.228 0.228 0.233 45 11.191 0.364 0.224 1.976 1.980 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.228 0.235 46 11.180 0.348 0.229 1.977 1.979 1.972 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.231 47 11.193 0.366 0.222 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.234 48 11.190 0.368 0.220 1.976 1.980 1.975 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.231 61 11.166 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 62 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.233 63 11.172 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 0.231 0.233 64 11.166 0.322 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.230 0.232 65 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.233 66 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 67 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.228 68 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.230 69 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 71 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.229 72 11.172 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.228 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 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 0.232 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 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.120 0.721 0.025 0.242 0.242 0.247 0.086 0.051 0.085 0.107 0.067 0.076 0.065 0.106 134 2.399 1.150 0.008 0.236 0.303 0.245 0.056 0.040 0.051 0.074 0.052 0.060 0.053 0.071 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 1. Mean atomic displacement = 0.0314 * Maximum dynamic memory allocated = 303 MB siesta: ============================== Begin CG move = 8 ============================== outcoor: Atomic coordinates (fractional): 0.45507639 0.43226262 0.38287311 1 1 O 0.50061422 0.92561480 0.38134844 1 2 O 0.98599080 0.16918377 0.37696643 1 3 O 0.98446911 0.66836973 0.37594547 1 4 O 0.65029571 0.14578193 0.38284951 1 5 O 0.65048655 0.66761253 0.37627507 1 6 O 0.81783537 0.41534399 0.37699195 1 7 O 0.80034526 0.93060476 0.37982928 1 8 O 0.18100722 0.43351637 0.38287508 1 9 O 0.15181596 0.91757644 0.37635949 1 10 O 0.31774426 0.16914740 0.37832773 1 11 O 0.31830018 0.64062386 0.38411844 1 12 O 0.65969275 0.33826348 0.36800601 2 13 Zn 0.65193978 0.81941111 0.36210073 2 14 Zn 0.97492077 0.32930757 0.36854130 2 15 Zn 0.99271314 0.83172652 0.36560389 2 16 Zn 0.31710446 0.32106225 0.36257082 2 17 Zn 0.30914246 0.83126860 0.36709956 2 18 Zn 0.47356810 0.09913378 0.36370275 2 19 Zn 0.49405930 0.59115931 0.36219356 2 20 Zn 0.14400101 0.08974969 0.36788168 2 21 Zn 0.14127243 0.59134142 0.36225372 2 22 Zn 0.83177953 0.10668387 0.36300578 2 23 Zn 0.81765772 0.57399887 0.36780158 2 24 Zn 0.64846958 0.32879118 0.32425627 1 25 O 0.65058748 0.83016276 0.32268265 1 26 O 0.98658185 0.33064126 0.32371179 1 27 O 0.98319348 0.83014292 0.32291873 1 28 O 0.31783781 0.33031589 0.32249532 1 29 O 0.31931598 0.82688561 0.32470326 1 30 O 0.48502644 0.08083088 0.32378512 1 31 O 0.48239197 0.57986695 0.32213111 1 32 O 0.15120939 0.08102777 0.32342365 1 33 O 0.15333248 0.57982678 0.32211803 1 34 O 0.81670552 0.08139023 0.32199837 1 35 O 0.81756252 0.57889273 0.32329007 1 36 O 0.81817115 0.41372073 0.30949710 2 37 Zn 0.81760370 0.91184251 0.30896133 2 38 Zn 0.15042508 0.41233816 0.30858491 2 39 Zn 0.15139215 0.91364254 0.30974687 2 40 Zn 0.48454801 0.41259217 0.30855745 2 41 Zn 0.48405009 0.91326464 0.30933850 2 42 Zn 0.64927084 0.16258485 0.30817431 2 43 Zn 0.65378057 0.66299221 0.30882063 2 44 Zn 0.31733975 0.16078481 0.30879035 2 45 Zn 0.31762821 0.66420034 0.30729974 2 46 Zn 0.98654253 0.16280060 0.30878303 2 47 Zn 0.98158007 0.66285055 0.30897047 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31744911 0.50078719 0.40004662 4 133 Al 0.65601260 0.00726269 0.40521713 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 9 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -9.2639 D Electric field for dipole correction = 0.000000 0.000000 0.002561 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.7346 -118086.6454 -118086.6842 0.5175 -4.0491 Dipole moment in unit cell = 0.0000 0.0000 27.0703 D Electric field for dipole correction = 0.000000 -0.000000 -0.007482 Ry/Bohr/e siesta: 2 -118177.4252 -118080.9591 -118080.9592 2.3632 -1.2273 Dipole moment in unit cell = 0.0000 -0.0000 -8.2543 D Electric field for dipole correction = 0.000000 0.000000 0.002282 Ry/Bohr/e siesta: 3 -118087.3628 -118086.6448 -118086.8262 0.4648 -4.0507 Dipole moment in unit cell = 0.0000 -0.0000 -3.2489 D Electric field for dipole correction = 0.000000 0.000000 0.000898 Ry/Bohr/e siesta: 4 -118086.3693 -118086.4226 -118086.4226 0.1375 -4.4429 Dipole moment in unit cell = 0.0000 -0.0000 -3.9695 D Electric field for dipole correction = 0.000000 0.000000 0.001097 Ry/Bohr/e siesta: 5 -118086.4166 -118086.4781 -118086.5007 0.1683 -4.3802 Dipole moment in unit cell = 0.0000 -0.0000 -3.9770 D Electric field for dipole correction = 0.000000 0.000000 0.001099 Ry/Bohr/e siesta: 6 -118086.4170 -118086.4789 -118086.4822 0.1694 -4.3794 Dipole moment in unit cell = 0.0000 -0.0000 -2.5043 D Electric field for dipole correction = 0.000000 0.000000 0.000692 Ry/Bohr/e siesta: 7 -118086.3217 -118086.4030 -118086.4062 0.1754 -4.4942 Dipole moment in unit cell = 0.0000 -0.0000 -2.4882 D Electric field for dipole correction = 0.000000 0.000000 0.000688 Ry/Bohr/e siesta: 8 -118086.3226 -118086.4019 -118086.4670 0.1849 -4.4949 Dipole moment in unit cell = 0.0000 -0.0000 -2.4795 D Electric field for dipole correction = 0.000000 0.000000 0.000685 Ry/Bohr/e siesta: 9 -118086.3233 -118086.4011 -118086.4679 0.1948 -4.4951 Dipole moment in unit cell = 0.0000 -0.0000 -2.4432 D Electric field for dipole correction = 0.000000 0.000000 0.000675 Ry/Bohr/e siesta: 10 -118086.3166 -118086.3988 -118086.4672 0.1076 -4.5026 Dipole moment in unit cell = 0.0000 -0.0000 -2.5257 D Electric field for dipole correction = 0.000000 0.000000 0.000698 Ry/Bohr/e siesta: 11 -118086.3444 -118086.3944 -118086.4484 0.0977 -4.4880 Dipole moment in unit cell = 0.0000 -0.0000 -2.3734 D Electric field for dipole correction = 0.000000 0.000000 0.000656 Ry/Bohr/e siesta: 12 -118086.3498 -118086.3756 -118086.3839 0.0900 -4.4840 Dipole moment in unit cell = 0.0000 -0.0000 -2.4776 D Electric field for dipole correction = 0.000000 0.000000 0.000685 Ry/Bohr/e siesta: 13 -118086.3539 -118086.3621 -118086.3706 0.0929 -4.4729 Dipole moment in unit cell = 0.0000 -0.0000 -2.6742 D Electric field for dipole correction = 0.000000 0.000000 0.000739 Ry/Bohr/e siesta: 14 -118086.3498 -118086.3175 -118086.3234 0.0701 -4.4573 Dipole moment in unit cell = 0.0000 -0.0000 -2.7125 D Electric field for dipole correction = 0.000000 0.000000 0.000750 Ry/Bohr/e siesta: 15 -118086.3486 -118086.3151 -118086.3210 0.0681 -4.4545 Dipole moment in unit cell = 0.0000 -0.0000 -2.7789 D Electric field for dipole correction = 0.000000 0.000000 0.000768 Ry/Bohr/e siesta: 16 -118086.3363 -118086.3154 -118086.3216 0.0580 -4.4502 Dipole moment in unit cell = 0.0000 -0.0000 -2.7186 D Electric field for dipole correction = 0.000000 0.000000 0.000751 Ry/Bohr/e siesta: 17 -118086.3271 -118086.3083 -118086.3170 0.0336 -4.4540 Dipole moment in unit cell = 0.0000 -0.0000 -2.7245 D Electric field for dipole correction = 0.000000 0.000000 0.000753 Ry/Bohr/e siesta: 18 -118086.3273 -118086.3078 -118086.3216 0.0338 -4.4533 Dipole moment in unit cell = 0.0000 -0.0000 -2.6692 D Electric field for dipole correction = 0.000000 0.000000 0.000738 Ry/Bohr/e siesta: 19 -118086.3267 -118086.3136 -118086.3273 0.0326 -4.4642 Dipole moment in unit cell = 0.0000 -0.0000 -2.6519 D Electric field for dipole correction = 0.000000 0.000000 0.000733 Ry/Bohr/e siesta: 20 -118086.3229 -118086.3161 -118086.3300 0.0210 -4.4708 Dipole moment in unit cell = 0.0000 -0.0000 -2.6565 D Electric field for dipole correction = 0.000000 0.000000 0.000734 Ry/Bohr/e siesta: 21 -118086.3234 -118086.3193 -118086.3362 0.0227 -4.4704 Dipole moment in unit cell = 0.0000 -0.0000 -2.5892 D Electric field for dipole correction = 0.000000 0.000000 0.000716 Ry/Bohr/e siesta: 22 -118086.3161 -118086.3329 -118086.3492 0.0075 -4.4778 Dipole moment in unit cell = 0.0000 -0.0000 -2.6136 D Electric field for dipole correction = 0.000000 0.000000 0.000722 Ry/Bohr/e siesta: 23 -118086.3169 -118086.3333 -118086.3564 0.0081 -4.4737 Dipole moment in unit cell = 0.0000 -0.0000 -2.6141 D Electric field for dipole correction = 0.000000 0.000000 0.000723 Ry/Bohr/e siesta: 24 -118086.3182 -118086.3303 -118086.3525 0.0030 -4.4740 Dipole moment in unit cell = 0.0000 -0.0000 -2.6093 D Electric field for dipole correction = 0.000000 0.000000 0.000721 Ry/Bohr/e siesta: 25 -118086.3159 -118086.3356 -118086.3565 0.0124 -4.4724 Dipole moment in unit cell = 0.0000 -0.0000 -2.6225 D Electric field for dipole correction = 0.000000 0.000000 0.000725 Ry/Bohr/e siesta: 26 -118086.3167 -118086.3295 -118086.3527 0.0026 -4.4705 Dipole moment in unit cell = 0.0000 -0.0000 -2.6285 D Electric field for dipole correction = 0.000000 0.000000 0.000727 Ry/Bohr/e siesta: 27 -118086.3174 -118086.3306 -118086.3528 0.0022 -4.4701 Dipole moment in unit cell = 0.0000 -0.0000 -2.6161 D Electric field for dipole correction = 0.000000 0.000000 0.000723 Ry/Bohr/e siesta: 28 -118086.3172 -118086.3327 -118086.3542 0.0025 -4.4719 Dipole moment in unit cell = 0.0000 -0.0000 -2.6241 D Electric field for dipole correction = 0.000000 0.000000 0.000725 Ry/Bohr/e siesta: 29 -118086.3168 -118086.3335 -118086.3554 0.0039 -4.4706 Dipole moment in unit cell = 0.0000 -0.0000 -2.6024 D Electric field for dipole correction = 0.000000 0.000000 0.000719 Ry/Bohr/e siesta: 30 -118086.3170 -118086.3291 -118086.3513 0.0018 -4.4723 Dipole moment in unit cell = 0.0000 -0.0000 -2.6043 D Electric field for dipole correction = 0.000000 0.000000 0.000720 Ry/Bohr/e siesta: 31 -118086.3174 -118086.3280 -118086.3500 0.0018 -4.4722 Dipole moment in unit cell = 0.0000 -0.0000 -2.6047 D Electric field for dipole correction = 0.000000 0.000000 0.000720 Ry/Bohr/e siesta: 32 -118086.3173 -118086.3254 -118086.3469 0.0009 -4.4728 Dipole moment in unit cell = 0.0000 -0.0000 -2.6087 D Electric field for dipole correction = 0.000000 0.000000 0.000721 Ry/Bohr/e siesta: 33 -118086.3172 -118086.3250 -118086.3467 0.0009 -4.4725 Dipole moment in unit cell = 0.0000 -0.0000 -2.6071 D Electric field for dipole correction = 0.000000 0.000000 0.000721 Ry/Bohr/e siesta: 34 -118086.3173 -118086.3237 -118086.3455 0.0005 -4.4731 Dipole moment in unit cell = 0.0000 -0.0000 -2.6080 D Electric field for dipole correction = 0.000000 0.000000 0.000721 Ry/Bohr/e siesta: 35 -118086.3173 -118086.3236 -118086.3453 0.0005 -4.4729 Dipole moment in unit cell = 0.0000 -0.0000 -2.6043 D Electric field for dipole correction = 0.000000 0.000000 0.000720 Ry/Bohr/e siesta: E_KS(eV) = -118086.3220 siesta: Atomic forces (eV/Ang): 1 1.680380 -0.921204 0.235476 2 0.707996 0.447685 0.893308 3 0.628674 0.926640 1.691046 4 -0.747663 -0.255167 0.330062 5 0.241744 0.462144 0.976512 6 0.525296 -1.190147 0.719194 7 0.232971 -0.452407 1.238676 8 -0.716920 0.661020 1.214365 9 -1.577571 -0.934013 0.269516 10 -0.097686 0.624354 0.312026 11 -0.912421 -0.102122 0.694688 12 0.049057 1.650077 0.120788 13 -1.830508 -1.062465 -0.374701 14 0.092802 1.725394 1.032490 15 1.352867 0.821583 -0.707597 16 -0.815395 0.184295 0.350308 17 -0.149693 0.271242 0.235881 18 1.016680 -0.171754 0.679758 19 0.494965 -1.471880 0.231424 20 -0.077863 -0.282799 0.209478 21 1.733874 -1.534304 -0.423757 22 -0.067866 -0.283201 0.143339 23 -2.201453 -2.087709 -0.701007 24 0.164580 2.329097 -0.395032 25 -0.070427 -0.116422 0.812452 26 -0.082391 0.071467 -1.021551 27 -0.108587 -0.044458 0.470402 28 -0.001147 0.003042 0.056799 29 0.099973 -0.022933 -0.390674 30 0.174605 -0.076033 0.193373 31 0.098424 -0.098536 -0.744887 32 0.008223 0.050976 -0.408349 33 0.093850 -0.029799 -0.020930 34 0.080041 0.079510 -0.380008 35 -0.109053 0.035377 0.120621 36 -0.128146 0.114927 -0.001764 37 0.065592 -0.318742 0.013764 38 0.190560 0.245296 -0.044061 39 -0.150373 -0.101086 0.054843 40 -0.006342 -0.027547 0.007649 41 0.100997 -0.121799 0.029916 42 -0.213897 -0.095368 -0.130600 43 0.195901 0.179584 -0.280099 44 -0.008929 -0.280380 -0.268963 45 -0.255218 0.211621 -0.269473 46 -0.022744 -0.013820 0.032750 47 0.037092 0.239371 -0.111512 48 0.069739 0.006756 -0.060608 49 -0.072405 -0.068294 0.387257 50 -0.070766 0.013409 0.205608 51 0.061937 0.026990 0.075956 52 0.103131 -0.059249 0.471926 53 0.011409 -0.002627 0.162384 54 -0.032178 0.011212 0.503509 55 -0.075045 0.019122 0.526041 56 -0.062934 0.010206 0.585734 57 -0.015352 0.010685 0.402181 58 0.029122 -0.032201 0.477863 59 0.083173 -0.000856 0.596384 60 0.030151 0.031164 0.200182 61 0.077807 0.024226 -0.022086 62 0.023223 0.028566 0.005248 63 -0.047785 0.052895 -0.118615 64 0.101083 0.051937 -0.100709 65 -0.020916 0.017036 0.011084 66 -0.117118 0.024599 -0.065307 67 -0.045734 -0.089204 -0.194677 68 -0.077774 0.050552 -0.236354 69 -0.036353 -0.082995 -0.131858 70 0.026203 -0.058080 -0.107540 71 0.085391 -0.007640 -0.220304 72 0.054418 -0.061644 -0.185499 73 -0.015563 0.006928 0.009835 74 -0.009341 0.001380 -0.004781 75 0.008889 -0.000017 0.031075 76 -0.010444 0.001410 0.048125 77 0.011362 0.003163 -0.007207 78 0.024624 0.003940 0.018376 79 0.011277 0.010423 0.070184 80 0.015660 -0.012426 0.074575 81 0.004885 0.009858 0.037021 82 -0.000121 0.005300 0.037672 83 -0.013519 -0.002161 0.071686 84 -0.013668 0.002871 0.068378 85 0.003921 0.034698 0.077573 86 -0.007029 0.038898 0.077985 87 -0.013646 0.033094 0.072995 88 -0.011974 0.034229 0.048820 89 0.007519 0.028641 0.060541 90 0.015893 0.033883 0.073788 91 -0.010185 -0.015911 -0.124388 92 -0.013300 -0.011112 -0.126049 93 0.011048 -0.008671 -0.123019 94 0.009377 -0.019036 -0.129233 95 -0.001767 -0.021405 -0.143039 96 0.003233 -0.013832 -0.138757 97 0.002911 0.023849 0.165917 98 0.003076 0.021793 0.168051 99 -0.000694 0.023175 0.161954 100 0.001817 0.021465 0.161933 101 -0.001737 0.023064 0.166168 102 -0.003253 0.021684 0.166697 103 -0.000085 -0.019804 0.022573 104 0.000187 -0.019767 0.022341 105 -0.001371 -0.018019 0.026541 106 -0.001583 -0.019013 0.024202 107 0.001946 -0.017430 0.023541 108 0.002586 -0.019348 0.024152 109 0.000190 -0.168109 -0.172653 110 0.000799 -0.166102 -0.174504 111 -0.001849 -0.168008 -0.170667 112 -0.002563 -0.166495 -0.172428 113 0.000645 -0.167406 -0.172286 114 0.000832 -0.167647 -0.171143 115 -0.000942 0.067513 -0.203483 116 -0.001371 0.068617 -0.202864 117 0.001728 0.067507 -0.204638 118 0.000970 0.067425 -0.205842 119 -0.001075 0.065144 -0.206553 120 -0.001406 0.069088 -0.205452 121 -0.000247 0.067119 -0.341226 122 -0.000357 0.066379 -0.338709 123 -0.000395 0.067771 -0.336291 124 -0.000219 0.067338 -0.335843 125 0.000573 0.066335 -0.349518 126 0.000812 0.065018 -0.350475 127 -0.000051 -0.029833 -0.205218 128 -0.000011 -0.030344 -0.207668 129 0.000010 -0.030838 -0.210212 130 -0.000107 -0.030930 -0.209854 131 0.000051 -0.028871 -0.196910 132 0.000030 -0.028832 -0.196085 133 0.088406 0.067220 -1.518202 134 -0.098657 -1.108428 -4.710844 ---------------------------------------- Tot -0.205995 -2.098402 -0.689602 ---------------------------------------- Max 4.710844 Res 0.493008 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.710844 constrained Stress-tensor-Voigt (kbar): -21.63 -21.10 -9.11 0.21 -0.17 -0.19 (Free)E + p*V (eV/cell) -118029.1597 Target enthalpy (eV/cell) -118086.3437 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.772 1.827 -0.030 1.773 1.683 1.794 -0.105 -0.081 -0.116 0.006 0.004 0.004 0.006 0.006 2 6.657 1.840 -0.016 1.726 1.615 1.710 -0.087 -0.071 -0.082 0.005 0.004 0.003 0.005 0.006 3 6.846 1.841 -0.038 1.701 1.925 1.683 -0.082 -0.147 -0.074 0.008 0.008 0.006 0.008 0.008 4 6.788 1.847 -0.032 1.674 1.894 1.677 -0.079 -0.143 -0.080 0.006 0.006 0.004 0.006 0.006 5 6.734 1.831 -0.026 1.764 1.664 1.752 -0.104 -0.077 -0.096 0.007 0.007 0.005 0.004 0.005 6 6.803 1.850 -0.035 1.676 1.890 1.689 -0.075 -0.141 -0.084 0.006 0.007 0.005 0.007 0.007 7 6.842 1.834 -0.035 1.703 1.957 1.656 -0.081 -0.152 -0.075 0.009 0.007 0.004 0.007 0.007 8 6.660 1.838 -0.016 1.735 1.589 1.728 -0.087 -0.066 -0.085 0.005 0.004 0.003 0.005 0.006 9 6.776 1.831 -0.031 1.773 1.671 1.804 -0.104 -0.079 -0.117 0.006 0.004 0.004 0.007 0.007 10 6.795 1.843 -0.032 1.683 1.928 1.649 -0.084 -0.148 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.801 1.857 -0.038 1.692 1.880 1.674 -0.078 -0.140 -0.081 0.007 0.007 0.006 0.007 0.007 12 6.772 1.824 -0.028 1.801 1.682 1.766 -0.122 -0.082 -0.098 0.007 0.008 0.004 0.003 0.005 25 6.786 1.856 -0.038 1.767 1.705 1.766 -0.102 -0.097 -0.102 0.006 0.006 0.006 0.007 0.006 26 6.842 1.861 -0.049 1.786 1.750 1.780 -0.110 -0.104 -0.109 0.007 0.009 0.006 0.009 0.007 27 6.794 1.855 -0.038 1.758 1.750 1.742 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.814 1.858 -0.043 1.765 1.762 1.751 -0.103 -0.109 -0.101 0.007 0.008 0.006 0.008 0.006 29 6.830 1.859 -0.046 1.785 1.740 1.774 -0.110 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.796 1.857 -0.040 1.766 1.716 1.771 -0.103 -0.099 -0.104 0.006 0.007 0.006 0.007 0.006 31 6.825 1.859 -0.046 1.778 1.737 1.776 -0.108 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 32 6.827 1.859 -0.046 1.777 1.738 1.781 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.802 1.858 -0.041 1.751 1.773 1.734 -0.099 -0.110 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.827 1.859 -0.046 1.778 1.739 1.778 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.817 1.859 -0.044 1.773 1.743 1.765 -0.106 -0.103 -0.103 0.007 0.008 0.005 0.008 0.007 36 6.806 1.858 -0.042 1.746 1.777 1.739 -0.098 -0.111 -0.098 0.006 0.008 0.006 0.008 0.006 49 6.822 1.855 -0.042 1.769 1.755 1.764 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.828 1.854 -0.042 1.773 1.756 1.770 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.832 1.854 -0.043 1.774 1.758 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.776 1.754 1.774 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.824 1.854 -0.042 1.772 1.749 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.823 1.855 -0.042 1.766 1.755 1.769 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 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 57 6.819 1.855 -0.042 1.762 1.761 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.041 1.761 1.761 1.761 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.818 1.855 -0.042 1.761 1.760 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.044 1.771 1.755 1.775 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 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 -0.041 1.767 1.747 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 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.818 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 84 6.818 1.855 -0.041 1.767 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.730 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 11.224 0.445 0.191 1.969 1.985 1.975 1.981 1.976 0.006 0.005 0.009 0.007 0.007 0.208 0.238 0.223 14 11.152 0.294 0.280 1.980 1.971 1.958 1.980 1.967 0.006 0.008 0.008 0.006 0.006 0.239 0.230 0.220 15 11.176 0.364 0.234 1.969 1.982 1.974 1.984 1.968 0.006 0.006 0.007 0.004 0.006 0.223 0.239 0.211 16 11.189 0.375 0.221 1.968 1.979 1.971 1.981 1.970 0.007 0.006 0.008 0.005 0.007 0.235 0.237 0.218 17 11.153 0.292 0.289 1.981 1.972 1.966 1.981 1.968 0.005 0.007 0.007 0.005 0.004 0.228 0.231 0.216 18 11.218 0.440 0.190 1.968 1.983 1.973 1.981 1.977 0.006 0.006 0.009 0.007 0.007 0.205 0.235 0.232 19 11.155 0.297 0.283 1.972 1.978 1.963 1.973 1.974 0.005 0.005 0.008 0.007 0.006 0.227 0.231 0.226 20 11.158 0.302 0.284 1.972 1.979 1.966 1.975 1.977 0.004 0.006 0.007 0.007 0.005 0.219 0.230 0.226 21 11.155 0.328 0.237 1.966 1.982 1.971 1.980 1.971 0.007 0.004 0.007 0.005 0.007 0.231 0.233 0.227 22 11.151 0.299 0.284 1.971 1.979 1.966 1.974 1.977 0.004 0.006 0.007 0.007 0.005 0.219 0.230 0.223 23 11.153 0.285 0.293 1.971 1.979 1.967 1.972 1.971 0.005 0.005 0.008 0.008 0.006 0.227 0.233 0.224 24 11.162 0.335 0.234 1.969 1.980 1.971 1.984 1.968 0.007 0.005 0.007 0.003 0.007 0.226 0.232 0.233 37 11.200 0.385 0.209 1.977 1.980 1.975 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.234 0.228 0.230 38 11.166 0.337 0.233 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.227 0.230 39 11.171 0.337 0.233 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.233 40 11.198 0.385 0.209 1.976 1.980 1.975 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.234 0.227 0.228 41 11.175 0.344 0.230 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.230 0.230 42 11.182 0.360 0.221 1.977 1.980 1.974 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.230 43 11.189 0.364 0.221 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.232 44 11.189 0.359 0.226 1.976 1.980 1.975 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.228 0.228 0.233 45 11.191 0.362 0.225 1.976 1.980 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.229 0.234 46 11.180 0.348 0.229 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.231 47 11.195 0.368 0.221 1.976 1.980 1.975 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.228 0.233 48 11.191 0.369 0.219 1.976 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.231 61 11.167 0.324 0.240 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 62 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.233 63 11.172 0.326 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.233 64 11.166 0.322 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.232 65 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.230 0.233 66 11.167 0.323 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 67 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.228 68 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.229 69 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.228 70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 71 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.229 72 11.172 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.228 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 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 0.232 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 0.233 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 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 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.978 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 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.007 0.555 0.034 0.238 0.228 0.243 0.087 0.059 0.086 0.121 0.080 0.080 0.075 0.120 134 2.311 1.001 0.013 0.240 0.284 0.253 0.067 0.042 0.067 0.086 0.055 0.065 0.057 0.083 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 308 MB siesta: ============================== Begin CG move = 9 ============================== outcoor: Atomic coordinates (fractional): 0.45268041 0.43339753 0.38366759 1 1 O 0.50343302 0.92695258 0.38222063 1 2 O 0.98773460 0.16992132 0.37695748 1 3 O 0.98385360 0.66815939 0.37605097 1 4 O 0.64993748 0.14231563 0.38352192 1 5 O 0.65083119 0.66633091 0.37650268 1 6 O 0.81819237 0.41544775 0.37684703 1 7 O 0.79737648 0.93251677 0.38078318 1 8 O 0.18369261 0.43482904 0.38368364 1 9 O 0.15177705 0.91811727 0.37645116 1 10 O 0.31664703 0.16930053 0.37854275 1 11 O 0.31841827 0.63803249 0.38491712 1 12 O 0.66056112 0.33739867 0.36827779 2 13 Zn 0.65217375 0.81854034 0.36172321 2 14 Zn 0.97342963 0.32854624 0.36881296 2 15 Zn 0.99307705 0.83131506 0.36561197 2 16 Zn 0.31688664 0.32004831 0.36240224 2 17 Zn 0.30890328 0.83126775 0.36711081 2 18 Zn 0.47249213 0.09971583 0.36310988 2 19 Zn 0.49525464 0.59143528 0.36200830 2 20 Zn 0.14460638 0.08905714 0.36781534 2 21 Zn 0.13997090 0.59162057 0.36205687 2 22 Zn 0.83145500 0.10783878 0.36273113 2 23 Zn 0.81778620 0.57500178 0.36772552 2 24 Zn 0.64813792 0.32861606 0.32449568 1 25 O 0.65050171 0.83030324 0.32251263 1 26 O 0.98672018 0.33075250 0.32382229 1 27 O 0.98297490 0.83022118 0.32295646 1 28 O 0.31794143 0.33045823 0.32249876 1 29 O 0.31967764 0.82670314 0.32484575 1 30 O 0.48505477 0.08067959 0.32368578 1 31 O 0.48224354 0.57983700 0.32212934 1 32 O 0.15141822 0.08096559 0.32338446 1 33 O 0.15359405 0.57981883 0.32211608 1 34 O 0.81649411 0.08129436 0.32205542 1 35 O 0.81745895 0.57905221 0.32324597 1 36 O 0.81830220 0.41367548 0.30950027 2 37 Zn 0.81772807 0.91196513 0.30889426 2 38 Zn 0.15027581 0.41224073 0.30852673 2 39 Zn 0.15127301 0.91372536 0.30974119 2 40 Zn 0.48459769 0.41251928 0.30848973 2 41 Zn 0.48401020 0.91323977 0.30925493 2 42 Zn 0.64939092 0.16260726 0.30808438 2 43 Zn 0.65396654 0.66282195 0.30876794 2 44 Zn 0.31707839 0.16081574 0.30873107 2 45 Zn 0.31760270 0.66419158 0.30723067 2 46 Zn 0.98664660 0.16292457 0.30878237 2 47 Zn 0.98145646 0.66287467 0.30894974 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31740410 0.50078437 0.39797585 4 133 Al 0.65646029 0.00756848 0.40358753 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 10 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -9.0270 D Electric field for dipole correction = 0.000000 0.000000 0.002495 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118087.6213 -118086.9407 -118086.9624 0.4144 -4.0751 Dipole moment in unit cell = 0.0000 0.0000 21.0893 D Electric field for dipole correction = 0.000000 -0.000000 -0.005829 Ry/Bohr/e siesta: 2 -118137.8334 -118082.9835 -118082.9836 1.6735 -1.8886 Dipole moment in unit cell = 0.0000 -0.0000 -7.9089 D Electric field for dipole correction = 0.000000 0.000000 0.002186 Ry/Bohr/e siesta: 3 -118087.2946 -118086.9415 -118087.0369 0.3661 -4.0816 Dipole moment in unit cell = 0.0000 -0.0000 -3.5548 D Electric field for dipole correction = 0.000000 0.000000 0.000983 Ry/Bohr/e siesta: 4 -118086.6440 -118086.7761 -118086.7761 0.1322 -4.3801 Dipole moment in unit cell = 0.0000 -0.0000 -3.8374 D Electric field for dipole correction = 0.000000 0.000000 0.001061 Ry/Bohr/e siesta: 5 -118086.6485 -118086.7949 -118086.7950 0.1499 -4.3534 Dipole moment in unit cell = 0.0000 -0.0000 -2.8324 D Electric field for dipole correction = 0.000000 0.000000 0.000783 Ry/Bohr/e siesta: 6 -118086.5797 -118086.7065 -118086.7065 0.0590 -4.4155 Dipole moment in unit cell = 0.0000 -0.0000 -2.9444 D Electric field for dipole correction = 0.000000 0.000000 0.000814 Ry/Bohr/e siesta: 7 -118086.5840 -118086.7108 -118086.7222 0.0573 -4.4003 Dipole moment in unit cell = 0.0000 -0.0000 -3.0692 D Electric field for dipole correction = 0.000000 0.000000 0.000848 Ry/Bohr/e siesta: 8 -118086.5862 -118086.7087 -118086.7192 0.0599 -4.3997 Dipole moment in unit cell = 0.0000 -0.0000 -2.7214 D Electric field for dipole correction = 0.000000 0.000000 0.000752 Ry/Bohr/e siesta: 9 -118086.5877 -118086.6267 -118086.6297 0.0258 -4.4350 Dipole moment in unit cell = 0.0000 -0.0000 -2.6488 D Electric field for dipole correction = 0.000000 0.000000 0.000732 Ry/Bohr/e siesta: 10 -118086.5908 -118086.5996 -118086.6018 0.0257 -4.4360 Dipole moment in unit cell = 0.0000 -0.0000 -2.6437 D Electric field for dipole correction = 0.000000 0.000000 0.000731 Ry/Bohr/e siesta: 11 -118086.5859 -118086.5909 -118086.5921 0.0187 -4.4364 Dipole moment in unit cell = 0.0000 -0.0000 -2.7716 D Electric field for dipole correction = 0.000000 0.000000 0.000766 Ry/Bohr/e siesta: 12 -118086.5789 -118086.5797 -118086.5814 0.0086 -4.4117 Dipole moment in unit cell = 0.0000 -0.0000 -2.7618 D Electric field for dipole correction = 0.000000 0.000000 0.000763 Ry/Bohr/e siesta: 13 -118086.5787 -118086.5788 -118086.5821 0.0079 -4.4137 Dipole moment in unit cell = 0.0000 -0.0000 -2.7197 D Electric field for dipole correction = 0.000000 0.000000 0.000752 Ry/Bohr/e siesta: 14 -118086.5773 -118086.5763 -118086.5796 0.0043 -4.4292 Dipole moment in unit cell = 0.0000 -0.0000 -2.7314 D Electric field for dipole correction = 0.000000 0.000000 0.000755 Ry/Bohr/e siesta: 15 -118086.5773 -118086.5776 -118086.5817 0.0036 -4.4280 Dipole moment in unit cell = 0.0000 -0.0000 -2.7360 D Electric field for dipole correction = 0.000000 0.000000 0.000756 Ry/Bohr/e siesta: 16 -118086.5767 -118086.5781 -118086.5822 0.0020 -4.4261 Dipole moment in unit cell = 0.0000 -0.0000 -2.7474 D Electric field for dipole correction = 0.000000 0.000000 0.000759 Ry/Bohr/e siesta: 17 -118086.5768 -118086.5795 -118086.5839 0.0015 -4.4247 Dipole moment in unit cell = 0.0000 -0.0000 -2.7531 D Electric field for dipole correction = 0.000000 0.000000 0.000761 Ry/Bohr/e siesta: 18 -118086.5767 -118086.5800 -118086.5843 0.0011 -4.4240 Dipole moment in unit cell = 0.0000 -0.0000 -2.7493 D Electric field for dipole correction = 0.000000 0.000000 0.000760 Ry/Bohr/e siesta: 19 -118086.5766 -118086.5789 -118086.5832 0.0005 -4.4222 Dipole moment in unit cell = 0.0000 -0.0000 -2.7471 D Electric field for dipole correction = 0.000000 0.000000 0.000759 Ry/Bohr/e siesta: E_KS(eV) = -118086.5785 siesta: Atomic forces (eV/Ang): 1 3.328724 -1.842401 -0.689007 2 0.621701 0.446516 0.795623 3 0.154181 0.453399 1.579511 4 -0.681234 -0.159870 0.335687 5 0.178904 1.403997 0.572746 6 0.494173 -0.756043 0.638962 7 0.052447 -0.219141 1.246161 8 -0.463949 0.489182 1.051659 9 -3.430534 -1.917671 -0.779566 10 -0.072013 0.453414 0.297606 11 -0.536913 -0.245657 0.613714 12 0.073592 3.423190 -0.838047 13 -1.985284 -0.856895 -0.443268 14 0.072218 1.573041 1.367328 15 1.681383 1.105509 -0.699946 16 -0.714386 0.136336 0.377489 17 -0.175680 0.487895 0.337758 18 0.915812 -0.231146 0.731219 19 0.388716 -1.370304 0.795895 20 -0.313594 -0.322383 0.320228 21 1.703174 -1.447114 -0.413401 22 0.100889 -0.281009 0.294328 23 -1.730770 -2.025627 -0.473231 24 0.187777 2.217208 -0.349233 25 -0.050353 -0.154997 0.816916 26 -0.068160 0.093047 -1.026161 27 -0.138571 -0.070292 0.434186 28 -0.001637 0.020937 0.048692 29 0.101165 -0.042729 -0.455882 30 0.173236 -0.042765 0.189284 31 0.138639 -0.105415 -0.872676 32 0.020182 0.046240 -0.477292 33 0.074978 -0.024239 -0.032122 34 0.068529 0.070045 -0.458731 35 -0.115913 0.053069 0.111910 36 -0.128766 0.077707 -0.015159 37 0.055485 -0.311738 0.038571 38 0.222671 0.192988 -0.073958 39 -0.146552 -0.082016 0.095381 40 0.007018 -0.075984 0.014119 41 0.105929 -0.103489 0.077985 42 -0.249850 -0.139491 -0.139922 43 0.194558 0.230273 -0.327075 44 -0.033280 -0.276820 -0.294283 45 -0.256304 0.242309 -0.282719 46 -0.020647 -0.014287 0.075967 47 0.059036 0.245018 -0.118063 48 0.090610 0.014900 -0.064417 49 -0.083260 -0.081367 0.411166 50 -0.078407 0.027629 0.205215 51 0.066644 0.023319 0.070298 52 0.112053 -0.062484 0.488438 53 0.017915 -0.009042 0.166847 54 -0.034046 0.018444 0.509274 55 -0.076456 0.019988 0.547881 56 -0.070411 0.013641 0.587145 57 -0.023941 0.008329 0.427166 58 0.031562 -0.031396 0.480054 59 0.093884 0.000663 0.605654 60 0.034889 0.037109 0.196307 61 0.091084 0.018424 -0.053608 62 0.028643 0.032737 -0.009227 63 -0.057595 0.050744 -0.149477 64 0.105537 0.059049 -0.122658 65 -0.024590 0.011214 -0.007364 66 -0.126712 0.027841 -0.082246 67 -0.052710 -0.088541 -0.218782 68 -0.087957 0.050501 -0.261120 69 -0.037035 -0.082352 -0.152309 70 0.030532 -0.065591 -0.122489 71 0.093163 0.003794 -0.251243 72 0.060004 -0.069395 -0.207313 73 -0.018307 0.008321 0.025043 74 -0.010879 -0.000786 0.004707 75 0.010504 0.000698 0.049511 76 -0.011004 -0.000880 0.062298 77 0.012401 0.004323 0.005578 78 0.026648 0.002183 0.029159 79 0.013088 0.009694 0.085526 80 0.017946 -0.011418 0.087093 81 0.004825 0.009156 0.049217 82 -0.001084 0.007561 0.046931 83 -0.015310 -0.004645 0.088292 84 -0.015183 0.004890 0.081795 85 0.004777 0.035476 0.069838 86 -0.007358 0.039455 0.072892 87 -0.015932 0.032983 0.063861 88 -0.013423 0.034294 0.040751 89 0.008981 0.028738 0.049213 90 0.017737 0.033393 0.066766 91 -0.011546 -0.013978 -0.132067 92 -0.014711 -0.012139 -0.132325 93 0.012824 -0.005948 -0.130534 94 0.011133 -0.020779 -0.136272 95 -0.002198 -0.020058 -0.152454 96 0.002985 -0.016325 -0.147452 97 0.003450 0.023944 0.169973 98 0.003447 0.021836 0.171110 99 -0.000846 0.023132 0.165063 100 0.001849 0.021445 0.164146 101 -0.002053 0.023126 0.170323 102 -0.003711 0.021821 0.169814 103 -0.000507 -0.020763 0.025480 104 -0.000183 -0.019814 0.025084 105 -0.001311 -0.018867 0.030303 106 -0.001524 -0.018951 0.027581 107 0.002249 -0.018378 0.026569 108 0.002877 -0.019490 0.026660 109 0.000131 -0.167727 -0.174453 110 0.000784 -0.165271 -0.175729 111 -0.002250 -0.167897 -0.171953 112 -0.002891 -0.165914 -0.173359 113 0.001056 -0.167204 -0.173756 114 0.001194 -0.167162 -0.171951 115 -0.000977 0.067504 -0.204101 116 -0.001274 0.068261 -0.203212 117 0.002065 0.067692 -0.205728 118 0.001192 0.067167 -0.206630 119 -0.001382 0.065313 -0.207578 120 -0.001766 0.068884 -0.206194 121 -0.000244 0.066895 -0.341157 122 -0.000353 0.066334 -0.338818 123 -0.000546 0.067520 -0.336328 124 -0.000330 0.067273 -0.336019 125 0.000667 0.066106 -0.349550 126 0.000879 0.064937 -0.350695 127 -0.000047 -0.029781 -0.204918 128 -0.000003 -0.030237 -0.207414 129 -0.000005 -0.030813 -0.209932 130 -0.000113 -0.030850 -0.209606 131 0.000068 -0.028843 -0.196618 132 0.000042 -0.028751 -0.195844 133 0.328154 0.185885 1.118938 134 -0.253873 -1.871431 -4.392135 ---------------------------------------- Tot 0.044954 -1.628900 -0.512894 ---------------------------------------- Max 4.392135 Res 0.560249 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.392135 constrained Stress-tensor-Voigt (kbar): -22.96 -22.72 -10.06 0.29 -0.06 -0.13 (Free)E + p*V (eV/cell) -118025.1038 Target enthalpy (eV/cell) -118086.5830 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.808 1.828 -0.034 1.781 1.709 1.823 -0.110 -0.086 -0.129 0.005 0.004 0.004 0.006 0.006 2 6.662 1.832 -0.013 1.729 1.619 1.715 -0.087 -0.071 -0.083 0.005 0.004 0.003 0.005 0.006 3 6.845 1.841 -0.038 1.696 1.927 1.684 -0.079 -0.147 -0.076 0.008 0.008 0.005 0.008 0.008 4 6.796 1.846 -0.033 1.669 1.911 1.677 -0.079 -0.145 -0.080 0.006 0.006 0.004 0.006 0.006 5 6.762 1.829 -0.029 1.797 1.675 1.758 -0.116 -0.081 -0.099 0.007 0.007 0.005 0.003 0.005 6 6.803 1.852 -0.036 1.674 1.892 1.687 -0.076 -0.141 -0.082 0.006 0.007 0.005 0.007 0.007 7 6.841 1.833 -0.035 1.702 1.959 1.654 -0.082 -0.152 -0.073 0.009 0.007 0.004 0.007 0.007 8 6.672 1.830 -0.014 1.738 1.596 1.742 -0.088 -0.066 -0.088 0.005 0.004 0.003 0.005 0.006 9 6.817 1.833 -0.036 1.782 1.698 1.837 -0.109 -0.084 -0.130 0.006 0.004 0.004 0.007 0.007 10 6.799 1.843 -0.032 1.681 1.940 1.645 -0.083 -0.150 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.798 1.860 -0.038 1.692 1.876 1.672 -0.077 -0.139 -0.081 0.006 0.007 0.006 0.007 0.007 12 6.805 1.824 -0.031 1.840 1.704 1.765 -0.138 -0.086 -0.098 0.007 0.008 0.004 0.003 0.005 25 6.782 1.856 -0.037 1.766 1.698 1.768 -0.102 -0.096 -0.102 0.006 0.006 0.006 0.007 0.006 26 6.845 1.861 -0.049 1.788 1.751 1.781 -0.111 -0.103 -0.110 0.007 0.009 0.006 0.009 0.007 27 6.793 1.855 -0.038 1.757 1.751 1.740 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.815 1.858 -0.043 1.765 1.767 1.749 -0.104 -0.109 -0.101 0.007 0.008 0.006 0.008 0.006 29 6.832 1.859 -0.046 1.787 1.740 1.775 -0.110 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.795 1.857 -0.040 1.768 1.712 1.772 -0.103 -0.099 -0.104 0.006 0.007 0.006 0.007 0.006 31 6.829 1.859 -0.047 1.781 1.736 1.780 -0.109 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 32 6.828 1.859 -0.046 1.777 1.737 1.782 -0.108 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.804 1.858 -0.041 1.751 1.777 1.733 -0.099 -0.110 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.829 1.859 -0.046 1.779 1.739 1.779 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.819 1.859 -0.044 1.775 1.740 1.768 -0.107 -0.102 -0.104 0.007 0.007 0.006 0.008 0.007 36 6.808 1.858 -0.042 1.746 1.781 1.739 -0.099 -0.112 -0.098 0.006 0.008 0.006 0.008 0.006 49 6.822 1.855 -0.042 1.770 1.755 1.764 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.829 1.854 -0.043 1.773 1.757 1.770 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 51 6.832 1.854 -0.043 1.775 1.758 1.772 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.776 1.754 1.774 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.825 1.854 -0.042 1.773 1.749 1.772 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.823 1.855 -0.042 1.767 1.753 1.770 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.820 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 6.820 1.855 -0.042 1.762 1.761 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.041 1.762 1.762 1.761 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.819 1.855 -0.042 1.762 1.759 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.755 1.776 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.771 1.764 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 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 -0.041 1.767 1.747 1.770 -0.105 -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 -0.042 1.767 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.747 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 1.767 1.747 1.770 -0.105 -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 11.225 0.449 0.192 1.969 1.985 1.975 1.982 1.977 0.005 0.005 0.009 0.007 0.007 0.205 0.236 0.222 14 11.155 0.304 0.276 1.981 1.971 1.960 1.981 1.967 0.006 0.008 0.008 0.006 0.005 0.237 0.229 0.218 15 11.172 0.359 0.240 1.967 1.982 1.974 1.984 1.968 0.006 0.006 0.007 0.004 0.006 0.221 0.239 0.209 16 11.194 0.380 0.220 1.970 1.980 1.974 1.982 1.971 0.006 0.006 0.008 0.004 0.006 0.235 0.237 0.215 17 11.154 0.296 0.289 1.982 1.972 1.966 1.981 1.968 0.005 0.007 0.008 0.005 0.003 0.226 0.231 0.216 18 11.222 0.446 0.188 1.969 1.983 1.973 1.982 1.978 0.006 0.006 0.009 0.007 0.007 0.205 0.234 0.229 19 11.158 0.304 0.281 1.973 1.978 1.964 1.973 1.974 0.005 0.006 0.008 0.008 0.006 0.226 0.230 0.224 20 11.159 0.304 0.285 1.972 1.979 1.967 1.975 1.977 0.003 0.006 0.008 0.007 0.005 0.218 0.230 0.224 21 11.153 0.322 0.240 1.966 1.981 1.972 1.980 1.972 0.007 0.004 0.007 0.005 0.007 0.231 0.233 0.227 22 11.153 0.303 0.283 1.971 1.979 1.967 1.975 1.977 0.004 0.006 0.008 0.007 0.005 0.218 0.229 0.221 23 11.154 0.290 0.291 1.972 1.979 1.968 1.972 1.971 0.005 0.005 0.008 0.008 0.006 0.225 0.232 0.221 24 11.160 0.330 0.236 1.970 1.980 1.972 1.984 1.969 0.007 0.005 0.007 0.003 0.007 0.225 0.232 0.233 37 11.203 0.389 0.207 1.977 1.980 1.975 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.235 0.228 0.230 38 11.166 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.231 39 11.172 0.338 0.233 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.233 40 11.200 0.388 0.207 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.227 0.228 41 11.176 0.345 0.229 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.231 0.230 42 11.181 0.358 0.223 1.977 1.980 1.974 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.228 0.229 0.230 43 11.189 0.364 0.221 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.231 44 11.188 0.357 0.227 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.229 0.233 45 11.191 0.360 0.226 1.977 1.980 1.975 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.230 0.234 46 11.179 0.347 0.229 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.231 47 11.197 0.370 0.220 1.976 1.980 1.975 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 48 11.192 0.370 0.218 1.976 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 61 11.167 0.324 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 62 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.233 63 11.171 0.326 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.232 0.233 64 11.166 0.321 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.232 65 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.232 66 11.166 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.230 0.232 67 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.228 68 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.229 69 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.228 70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.228 71 11.174 0.341 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.229 72 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 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 0.232 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 0.233 0.232 90 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 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 0.007 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 1.907 0.409 0.045 0.231 0.229 0.236 0.079 0.068 0.076 0.134 0.095 0.082 0.090 0.132 134 2.200 0.842 0.019 0.240 0.255 0.256 0.077 0.044 0.082 0.099 0.060 0.068 0.063 0.095 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 311 MB siesta: ============================== Begin CG move = 10 ============================== outcoor: Atomic coordinates (fractional): 0.45314962 0.43317527 0.38351201 1 1 O 0.50288101 0.92669060 0.38204983 1 2 O 0.98739311 0.16977689 0.37695923 1 3 O 0.98397414 0.66820058 0.37603031 1 4 O 0.65000763 0.14299444 0.38339024 1 5 O 0.65076370 0.66658189 0.37645810 1 6 O 0.81812246 0.41542743 0.37687541 1 7 O 0.79795786 0.93214234 0.38059637 1 8 O 0.18316673 0.43457198 0.38352530 1 9 O 0.15178467 0.91801136 0.37643321 1 10 O 0.31686190 0.16927055 0.37850064 1 11 O 0.31839515 0.63853996 0.38476071 1 12 O 0.66039107 0.33756802 0.36822457 2 13 Zn 0.65212793 0.81871086 0.36179714 2 14 Zn 0.97372164 0.32869533 0.36875976 2 15 Zn 0.99300578 0.83139563 0.36561039 2 16 Zn 0.31692930 0.32024687 0.36243525 2 17 Zn 0.30895012 0.83126791 0.36710861 2 18 Zn 0.47270283 0.09960185 0.36322598 2 19 Zn 0.49502055 0.59138124 0.36204458 2 20 Zn 0.14448783 0.08919277 0.36782833 2 21 Zn 0.14022578 0.59156590 0.36209542 2 22 Zn 0.83151856 0.10761262 0.36278492 2 23 Zn 0.81776104 0.57480538 0.36774041 2 24 Zn 0.64820287 0.32865036 0.32444879 1 25 O 0.65051851 0.83027573 0.32254593 1 26 O 0.98669309 0.33073072 0.32380065 1 27 O 0.98301771 0.83020586 0.32294908 1 28 O 0.31792114 0.33043036 0.32249809 1 29 O 0.31960682 0.82673887 0.32481785 1 30 O 0.48504922 0.08070922 0.32370523 1 31 O 0.48227261 0.57984286 0.32212969 1 32 O 0.15137732 0.08097777 0.32339213 1 33 O 0.15354283 0.57982039 0.32211646 1 34 O 0.81653551 0.08131313 0.32204425 1 35 O 0.81747923 0.57902098 0.32325461 1 36 O 0.81827653 0.41368434 0.30949965 2 37 Zn 0.81770371 0.91194112 0.30890739 2 38 Zn 0.15030504 0.41225981 0.30853812 2 39 Zn 0.15129634 0.91370914 0.30974230 2 40 Zn 0.48458796 0.41253355 0.30850299 2 41 Zn 0.48401801 0.91324465 0.30927130 2 42 Zn 0.64936740 0.16260287 0.30810199 2 43 Zn 0.65393012 0.66285529 0.30877826 2 44 Zn 0.31712957 0.16080969 0.30874268 2 45 Zn 0.31760769 0.66419330 0.30724419 2 46 Zn 0.98662622 0.16290029 0.30878250 2 47 Zn 0.98148067 0.66286995 0.30895380 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31741292 0.50078492 0.39838137 4 133 Al 0.65637262 0.00750859 0.40390666 4 134 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 -1.2155 D Electric field for dipole correction = 0.000000 0.000000 0.000336 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118086.8457 -118086.4215 -118086.4259 0.6975 -4.4919 Dipole moment in unit cell = 0.0000 -0.0000 -89.2936 D Electric field for dipole correction = 0.000000 0.000000 0.024681 Ry/Bohr/e siesta: 2 -119915.1943 -118054.3499 -118054.4161 9.0369 -1.8456 Dipole moment in unit cell = 0.0000 -0.0000 -2.0840 D Electric field for dipole correction = 0.000000 0.000000 0.000576 Ry/Bohr/e siesta: 3 -118086.5953 -118086.3837 -118086.5138 0.1785 -4.4542 Dipole moment in unit cell = 0.0000 -0.0000 -2.2017 D Electric field for dipole correction = 0.000000 0.000000 0.000609 Ry/Bohr/e siesta: 4 -118086.5932 -118086.3803 -118086.4183 0.1284 -4.4474 Dipole moment in unit cell = 0.0000 -0.0000 -2.4811 D Electric field for dipole correction = 0.000000 0.000000 0.000686 Ry/Bohr/e siesta: 5 -118086.5927 -118086.3756 -118086.4027 0.0514 -4.4285 Dipole moment in unit cell = 0.0000 -0.0000 -2.7424 D Electric field for dipole correction = 0.000000 0.000000 0.000758 Ry/Bohr/e siesta: 6 -118086.5941 -118086.3763 -118086.3868 0.0254 -4.4085 Dipole moment in unit cell = 0.0000 -0.0000 -2.8508 D Electric field for dipole correction = 0.000000 0.000000 0.000788 Ry/Bohr/e siesta: 7 -118086.5940 -118086.3912 -118086.3953 0.0206 -4.4033 Dipole moment in unit cell = 0.0000 -0.0000 -2.6986 D Electric field for dipole correction = 0.000000 0.000000 0.000746 Ry/Bohr/e siesta: 8 -118086.5855 -118086.4753 -118086.4782 0.0100 -4.4346 Dipole moment in unit cell = 0.0000 -0.0000 -2.6800 D Electric field for dipole correction = 0.000000 0.000000 0.000741 Ry/Bohr/e siesta: 9 -118086.5849 -118086.4776 -118086.4862 0.0113 -4.4366 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: 10 -118086.5882 -118086.5416 -118086.5508 0.0086 -4.4489 Dipole moment in unit cell = 0.0000 -0.0000 -2.6497 D Electric field for dipole correction = 0.000000 0.000000 0.000732 Ry/Bohr/e siesta: 11 -118086.5868 -118086.5606 -118086.5660 0.0078 -4.4561 Dipole moment in unit cell = 0.0000 -0.0000 -2.7469 D Electric field for dipole correction = 0.000000 0.000000 0.000759 Ry/Bohr/e siesta: 12 -118086.5862 -118086.5775 -118086.5845 0.0031 -4.4397 Dipole moment in unit cell = 0.0000 -0.0000 -2.7499 D Electric field for dipole correction = 0.000000 0.000000 0.000760 Ry/Bohr/e siesta: 13 -118086.5851 -118086.5879 -118086.5945 0.0039 -4.4359 Dipole moment in unit cell = 0.0000 -0.0000 -2.6990 D Electric field for dipole correction = 0.000000 0.000000 0.000746 Ry/Bohr/e siesta: 14 -118086.5862 -118086.5933 -118086.6008 0.0036 -4.4400 Dipole moment in unit cell = 0.0000 -0.0000 -2.6886 D Electric field for dipole correction = 0.000000 0.000000 0.000743 Ry/Bohr/e siesta: 15 -118086.5855 -118086.5950 -118086.6015 0.0013 -4.4393 Dipole moment in unit cell = 0.0000 -0.0000 -2.6893 D Electric field for dipole correction = 0.000000 0.000000 0.000743 Ry/Bohr/e siesta: 16 -118086.5856 -118086.5920 -118086.5992 0.0014 -4.4382 Dipole moment in unit cell = 0.0000 -0.0000 -2.6872 D Electric field for dipole correction = 0.000000 0.000000 0.000743 Ry/Bohr/e siesta: 17 -118086.5855 -118086.5917 -118086.5989 0.0011 -4.4382 Dipole moment in unit cell = 0.0000 -0.0000 -2.6853 D Electric field for dipole correction = 0.000000 0.000000 0.000742 Ry/Bohr/e siesta: 18 -118086.5853 -118086.5888 -118086.5961 0.0007 -4.4384 Dipole moment in unit cell = 0.0000 -0.0000 -2.6843 D Electric field for dipole correction = 0.000000 0.000000 0.000742 Ry/Bohr/e siesta: 19 -118086.5853 -118086.5884 -118086.5958 0.0004 -4.4385 Dipole moment in unit cell = 0.0000 -0.0000 -2.6834 D Electric field for dipole correction = 0.000000 0.000000 0.000742 Ry/Bohr/e siesta: E_KS(eV) = -118086.5874 siesta: Atomic forces (eV/Ang): 1 2.954712 -1.634919 -0.488226 2 0.665422 0.453093 0.837002 3 0.238351 0.547636 1.599728 4 -0.694669 -0.180013 0.335040 5 0.186795 1.172626 0.674736 6 0.499326 -0.837723 0.653102 7 0.087869 -0.266618 1.244230 8 -0.540070 0.538078 1.094768 9 -3.007118 -1.689630 -0.552133 10 -0.075660 0.487695 0.299715 11 -0.608303 -0.217464 0.629790 12 0.067843 3.024226 -0.639830 13 -1.952335 -0.896167 -0.433643 14 0.075436 1.603435 1.291526 15 1.616641 1.048017 -0.708964 16 -0.732494 0.148085 0.372041 17 -0.170066 0.444081 0.312473 18 0.932414 -0.219157 0.719184 19 0.413035 -1.392230 0.697037 20 -0.266130 -0.317830 0.295410 21 1.710018 -1.472883 -0.415899 22 0.069294 -0.285031 0.259415 23 -1.816433 -2.039426 -0.510404 24 0.183078 2.245312 -0.361314 25 -0.054566 -0.148226 0.818422 26 -0.071452 0.089986 -1.022752 27 -0.132864 -0.065400 0.443565 28 -0.002122 0.017719 0.050974 29 0.101291 -0.038873 -0.441108 30 0.174558 -0.049558 0.191434 31 0.131172 -0.104020 -0.841527 32 0.017991 0.047348 -0.461921 33 0.078352 -0.024079 -0.029746 34 0.071051 0.072094 -0.441602 35 -0.115274 0.049743 0.116845 36 -0.129364 0.084306 -0.011468 37 0.057092 -0.312700 0.032710 38 0.217533 0.201771 -0.068837 39 -0.147198 -0.085500 0.077584 40 0.002188 -0.060349 0.013209 41 0.104777 -0.106710 0.070445 42 -0.241631 -0.132252 -0.141342 43 0.194781 0.220783 -0.316671 44 -0.030654 -0.278513 -0.286205 45 -0.256354 0.235510 -0.278160 46 -0.021008 -0.013910 0.067440 47 0.054514 0.242600 -0.118744 48 0.087640 0.014352 -0.063982 49 -0.081247 -0.079007 0.407343 50 -0.077160 0.025029 0.206220 51 0.065797 0.023954 0.072200 52 0.110429 -0.061819 0.485677 53 0.016646 -0.007909 0.166863 54 -0.033538 0.017127 0.509346 55 -0.076209 0.019861 0.544978 56 -0.069003 0.013049 0.587832 57 -0.022521 0.008904 0.423157 58 0.030995 -0.031647 0.480095 59 0.092061 0.000367 0.604644 60 0.034061 0.035867 0.197839 61 0.088575 0.019402 -0.048334 62 0.027761 0.032094 -0.006978 63 -0.055841 0.051126 -0.144364 64 0.104563 0.057685 -0.118972 65 -0.023796 0.012145 -0.004261 66 -0.124899 0.027278 -0.079440 67 -0.051383 -0.088640 -0.214690 68 -0.086177 0.050395 -0.256945 69 -0.036779 -0.082368 -0.148985 70 0.029772 -0.064251 -0.120024 71 0.091573 0.001730 -0.245994 72 0.059013 -0.067902 -0.203888 73 -0.017771 0.008065 0.022460 74 -0.010631 -0.000457 0.003176 75 0.010175 0.000521 0.046259 76 -0.010854 -0.000503 0.059842 77 0.012200 0.004066 0.003421 78 0.026261 0.002479 0.027309 79 0.012763 0.009862 0.082798 80 0.017517 -0.011584 0.084925 81 0.004780 0.009296 0.047169 82 -0.000877 0.007167 0.045378 83 -0.014933 -0.004136 0.085391 84 -0.014903 0.004508 0.079478 85 0.004599 0.035349 0.071072 86 -0.007277 0.039376 0.073696 87 -0.015483 0.033042 0.065395 88 -0.013161 0.034297 0.042124 89 0.008705 0.028723 0.051119 90 0.017381 0.033516 0.067891 91 -0.011277 -0.014358 -0.130719 92 -0.014446 -0.011943 -0.131257 93 0.012486 -0.006510 -0.129263 94 0.010800 -0.020438 -0.135065 95 -0.002129 -0.020357 -0.150790 96 0.003032 -0.015843 -0.145950 97 0.003329 0.023888 0.169315 98 0.003365 0.021786 0.170647 99 -0.000797 0.023106 0.164588 100 0.001840 0.021410 0.163855 101 -0.001986 0.023099 0.169638 102 -0.003617 0.021749 0.169348 103 -0.000434 -0.020546 0.024992 104 -0.000125 -0.019808 0.024620 105 -0.001313 -0.018696 0.029657 106 -0.001531 -0.018965 0.027026 107 0.002194 -0.018161 0.026038 108 0.002834 -0.019462 0.026267 109 0.000156 -0.167770 -0.174115 110 0.000791 -0.165396 -0.175510 111 -0.002169 -0.167882 -0.171716 112 -0.002828 -0.165994 -0.173187 113 0.000964 -0.167211 -0.173473 114 0.001120 -0.167220 -0.171807 115 -0.000971 0.067490 -0.203962 116 -0.001303 0.068339 -0.203119 117 0.001996 0.067631 -0.205495 118 0.001147 0.067231 -0.206451 119 -0.001316 0.065270 -0.207359 120 -0.001687 0.068932 -0.206022 121 -0.000241 0.066918 -0.341381 122 -0.000347 0.066317 -0.338998 123 -0.000498 0.067548 -0.336525 124 -0.000311 0.067253 -0.336185 125 0.000658 0.066135 -0.349731 126 0.000882 0.064913 -0.350842 127 -0.000050 -0.029776 -0.204838 128 -0.000004 -0.030245 -0.207324 129 -0.000000 -0.030802 -0.209848 130 -0.000111 -0.030853 -0.209514 131 0.000065 -0.028835 -0.196536 132 0.000039 -0.028754 -0.195750 133 0.268000 0.153520 0.547378 134 -0.216000 -1.692763 -4.500299 ---------------------------------------- Tot -0.001200 -1.720683 -0.544096 ---------------------------------------- Max 4.500299 Res 0.536402 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.500299 constrained Stress-tensor-Voigt (kbar): -22.66 -22.34 -9.86 0.27 -0.08 -0.14 (Free)E + p*V (eV/cell) -118026.0913 Target enthalpy (eV/cell) -118086.5948 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.801 1.827 -0.033 1.780 1.705 1.817 -0.109 -0.085 -0.126 0.005 0.004 0.004 0.006 0.006 2 6.660 1.833 -0.014 1.729 1.617 1.714 -0.087 -0.071 -0.083 0.005 0.004 0.003 0.005 0.006 3 6.845 1.841 -0.038 1.697 1.926 1.684 -0.080 -0.147 -0.076 0.008 0.008 0.005 0.008 0.008 4 6.795 1.846 -0.033 1.670 1.908 1.677 -0.079 -0.145 -0.080 0.006 0.006 0.004 0.006 0.006 5 6.756 1.829 -0.028 1.790 1.672 1.757 -0.113 -0.080 -0.098 0.007 0.007 0.005 0.003 0.005 6 6.803 1.852 -0.036 1.674 1.892 1.688 -0.076 -0.141 -0.083 0.006 0.007 0.005 0.007 0.007 7 6.841 1.833 -0.035 1.703 1.959 1.654 -0.082 -0.152 -0.073 0.009 0.007 0.004 0.007 0.007 8 6.669 1.831 -0.015 1.737 1.593 1.739 -0.088 -0.066 -0.087 0.005 0.004 0.003 0.005 0.006 9 6.809 1.833 -0.036 1.780 1.693 1.830 -0.108 -0.083 -0.128 0.006 0.004 0.004 0.007 0.007 10 6.798 1.843 -0.032 1.681 1.938 1.645 -0.084 -0.150 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.799 1.860 -0.038 1.692 1.877 1.672 -0.077 -0.139 -0.081 0.006 0.007 0.006 0.007 0.007 12 6.799 1.824 -0.031 1.832 1.700 1.765 -0.135 -0.085 -0.099 0.007 0.008 0.004 0.003 0.005 25 6.783 1.856 -0.037 1.766 1.700 1.768 -0.102 -0.097 -0.102 0.006 0.006 0.006 0.007 0.006 26 6.844 1.861 -0.049 1.788 1.751 1.781 -0.111 -0.103 -0.110 0.007 0.009 0.006 0.009 0.007 27 6.794 1.855 -0.038 1.757 1.751 1.741 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.815 1.858 -0.043 1.765 1.766 1.750 -0.103 -0.109 -0.101 0.007 0.008 0.006 0.008 0.006 29 6.831 1.859 -0.046 1.786 1.740 1.775 -0.110 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.795 1.857 -0.040 1.768 1.712 1.772 -0.103 -0.099 -0.104 0.006 0.007 0.006 0.007 0.006 31 6.828 1.859 -0.046 1.780 1.736 1.779 -0.109 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 32 6.828 1.859 -0.046 1.777 1.738 1.782 -0.108 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.804 1.858 -0.041 1.751 1.776 1.733 -0.099 -0.110 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.828 1.859 -0.046 1.779 1.739 1.779 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.818 1.859 -0.044 1.775 1.741 1.767 -0.107 -0.102 -0.104 0.007 0.007 0.006 0.008 0.007 36 6.808 1.858 -0.042 1.746 1.780 1.739 -0.099 -0.111 -0.098 0.006 0.008 0.006 0.008 0.006 49 6.822 1.855 -0.042 1.770 1.755 1.764 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.829 1.854 -0.043 1.773 1.756 1.770 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 51 6.832 1.854 -0.043 1.775 1.758 1.772 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.776 1.754 1.774 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.825 1.854 -0.042 1.773 1.749 1.771 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.823 1.855 -0.042 1.767 1.754 1.770 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 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 57 6.820 1.855 -0.042 1.762 1.761 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.041 1.762 1.762 1.761 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.819 1.855 -0.042 1.762 1.759 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.044 1.772 1.755 1.775 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.771 1.764 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 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 -0.041 1.767 1.747 1.770 -0.105 -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 -0.042 1.767 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.747 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 1.767 1.747 1.770 -0.105 -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 11.225 0.448 0.191 1.969 1.985 1.975 1.982 1.977 0.005 0.005 0.009 0.007 0.007 0.206 0.237 0.222 14 11.155 0.302 0.277 1.981 1.971 1.960 1.981 1.967 0.006 0.008 0.008 0.006 0.005 0.237 0.229 0.218 15 11.173 0.360 0.239 1.968 1.982 1.974 1.984 1.968 0.006 0.006 0.007 0.004 0.006 0.222 0.239 0.210 16 11.193 0.379 0.220 1.969 1.980 1.974 1.982 1.971 0.006 0.006 0.008 0.004 0.006 0.235 0.237 0.216 17 11.154 0.295 0.289 1.982 1.972 1.966 1.981 1.968 0.005 0.007 0.007 0.005 0.003 0.226 0.231 0.216 18 11.221 0.445 0.188 1.968 1.983 1.973 1.982 1.978 0.006 0.006 0.009 0.007 0.007 0.205 0.234 0.229 19 11.157 0.303 0.282 1.973 1.978 1.964 1.973 1.974 0.005 0.006 0.008 0.008 0.006 0.226 0.230 0.224 20 11.159 0.304 0.284 1.972 1.979 1.967 1.975 1.977 0.004 0.006 0.008 0.007 0.005 0.218 0.230 0.225 21 11.153 0.323 0.239 1.966 1.981 1.972 1.980 1.971 0.007 0.004 0.007 0.005 0.007 0.231 0.233 0.227 22 11.153 0.303 0.283 1.971 1.979 1.967 1.975 1.977 0.004 0.006 0.008 0.007 0.005 0.218 0.229 0.221 23 11.154 0.289 0.292 1.972 1.979 1.968 1.972 1.971 0.005 0.005 0.008 0.008 0.006 0.225 0.232 0.222 24 11.160 0.331 0.236 1.970 1.980 1.972 1.984 1.969 0.007 0.005 0.007 0.003 0.007 0.225 0.232 0.233 37 11.202 0.389 0.207 1.977 1.980 1.975 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.235 0.228 0.230 38 11.166 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.231 39 11.172 0.338 0.233 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.233 40 11.199 0.388 0.208 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.227 0.228 41 11.175 0.345 0.229 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.230 0.230 42 11.181 0.358 0.222 1.977 1.980 1.974 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.228 0.229 0.230 43 11.189 0.364 0.221 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.232 44 11.188 0.357 0.227 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.229 0.233 45 11.191 0.360 0.226 1.976 1.980 1.975 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.234 46 11.179 0.348 0.229 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.231 47 11.196 0.370 0.220 1.976 1.980 1.975 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 48 11.192 0.370 0.218 1.976 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 61 11.167 0.324 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 62 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.233 63 11.171 0.326 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.232 0.233 64 11.166 0.322 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.232 65 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.233 66 11.167 0.322 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.230 0.232 67 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.228 68 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.229 69 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.228 70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.228 71 11.174 0.341 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.229 72 11.172 0.339 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 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 0.232 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 0.233 0.232 90 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 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 0.007 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 1.925 0.436 0.043 0.232 0.228 0.238 0.081 0.066 0.079 0.132 0.092 0.082 0.087 0.130 134 2.223 0.874 0.018 0.241 0.261 0.256 0.075 0.043 0.079 0.096 0.059 0.067 0.061 0.093 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 2. Mean atomic displacement = 0.0287 * Maximum dynamic memory allocated = 314 MB siesta: ============================== Begin CG move = 11 ============================== outcoor: Atomic coordinates (fractional): 0.45648395 0.43157162 0.38371643 1 1 O 0.50511553 0.92786495 0.38268638 1 2 O 0.98851780 0.17080781 0.37743548 1 3 O 0.98266947 0.66787589 0.37617749 1 4 O 0.65012709 0.14297296 0.38388983 1 5 O 0.65165830 0.66493713 0.37675470 1 6 O 0.81841080 0.41512999 0.37718488 1 7 O 0.79584344 0.93367979 0.38134639 1 8 O 0.17988233 0.43297641 0.38371675 1 9 O 0.15165500 0.91887821 0.37656367 1 10 O 0.31547282 0.16905820 0.37878468 1 11 O 0.31854818 0.64128898 0.38492148 1 12 O 0.65787214 0.33603214 0.36821446 2 13 Zn 0.65234344 0.82039066 0.36201805 2 14 Zn 0.97546638 0.32970837 0.36866695 2 15 Zn 0.99207754 0.83140453 0.36572564 2 16 Zn 0.31658023 0.32037072 0.36245457 2 17 Zn 0.31023068 0.83098536 0.36732946 2 18 Zn 0.47284157 0.09806643 0.36317331 2 19 Zn 0.49515295 0.59109394 0.36205141 2 20 Zn 0.14729755 0.08699044 0.36767418 2 21 Zn 0.13975384 0.59132223 0.36208632 2 22 Zn 0.82867470 0.10549698 0.36251038 2 23 Zn 0.81808998 0.57813934 0.36759835 2 24 Zn 0.64797523 0.32838215 0.32480022 1 25 O 0.65037440 0.83045365 0.32216382 1 26 O 0.98655667 0.33069566 0.32398262 1 27 O 0.98291799 0.83026325 0.32298104 1 28 O 0.31811751 0.33044319 0.32236720 1 29 O 0.32002610 0.82659446 0.32493825 1 30 O 0.48525675 0.08050845 0.32340874 1 31 O 0.48223378 0.57989060 0.32199024 1 32 O 0.15158606 0.08091930 0.32336589 1 33 O 0.15376401 0.57990970 0.32198304 1 34 O 0.81627073 0.08133482 0.32210453 1 35 O 0.81724116 0.57919998 0.32323168 1 36 O 0.81841931 0.41326174 0.30951087 2 37 Zn 0.81808206 0.91225507 0.30885710 2 38 Zn 0.15002026 0.41210669 0.30853571 2 39 Zn 0.15124697 0.91366803 0.30974375 2 40 Zn 0.48476568 0.41236396 0.30849422 2 41 Zn 0.48364115 0.91306338 0.30919196 2 42 Zn 0.64971003 0.16289704 0.30796720 2 43 Zn 0.65396670 0.66242148 0.30866907 2 44 Zn 0.31663299 0.16112657 0.30863300 2 45 Zn 0.31756519 0.66417152 0.30723392 2 46 Zn 0.98675324 0.16326741 0.30874656 2 47 Zn 0.98155636 0.66289908 0.30892543 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31779147 0.50098133 0.39763089 4 133 Al 0.65624926 0.00546419 0.40183588 4 134 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 -7.5192 D Electric field for dipole correction = 0.000000 0.000000 0.002078 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118088.4794 -118087.5285 -118087.5359 0.3024 -4.0402 Dipole moment in unit cell = 0.0000 0.0000 14.7306 D Electric field for dipole correction = 0.000000 -0.000000 -0.004072 Ry/Bohr/e siesta: 2 -118112.7196 -118086.0338 -118086.0338 1.0208 -2.5977 Dipole moment in unit cell = 0.0000 -0.0000 -6.4753 D Electric field for dipole correction = 0.000000 0.000000 0.001790 Ry/Bohr/e siesta: 3 -118088.2749 -118087.5677 -118087.6634 0.2635 -4.0716 Dipole moment in unit cell = 0.0000 -0.0000 -3.2362 D Electric field for dipole correction = 0.000000 0.000000 0.000895 Ry/Bohr/e siesta: 4 -118087.9749 -118087.6043 -118087.6043 0.1226 -4.3090 Dipole moment in unit cell = 0.0000 -0.0000 -3.3840 D Electric field for dipole correction = 0.000000 0.000000 0.000935 Ry/Bohr/e siesta: 5 -118087.9722 -118087.6143 -118087.6143 0.1263 -4.3022 Dipole moment in unit cell = 0.0000 -0.0000 -2.7127 D Electric field for dipole correction = 0.000000 0.000000 0.000750 Ry/Bohr/e siesta: 6 -118087.9453 -118087.7323 -118087.7323 0.0330 -4.3561 Dipole moment in unit cell = 0.0000 -0.0000 -2.8287 D Electric field for dipole correction = 0.000000 0.000000 0.000782 Ry/Bohr/e siesta: 7 -118087.9440 -118087.7322 -118087.7327 0.0341 -4.3449 Dipole moment in unit cell = 0.0000 -0.0000 -2.9253 D Electric field for dipole correction = 0.000000 0.000000 0.000809 Ry/Bohr/e siesta: 8 -118087.9387 -118087.9068 -118087.9072 0.0046 -4.3544 Dipole moment in unit cell = 0.0000 -0.0000 -2.8861 D Electric field for dipole correction = 0.000000 0.000000 0.000798 Ry/Bohr/e siesta: 9 -118087.9390 -118087.9147 -118087.9148 0.0046 -4.3583 Dipole moment in unit cell = 0.0000 -0.0000 -2.7919 D Electric field for dipole correction = 0.000000 0.000000 0.000772 Ry/Bohr/e siesta: 10 -118087.9369 -118087.9334 -118087.9335 0.0024 -4.3591 Dipole moment in unit cell = 0.0000 -0.0000 -2.7938 D Electric field for dipole correction = 0.000000 0.000000 0.000772 Ry/Bohr/e siesta: 11 -118087.9369 -118087.9339 -118087.9341 0.0023 -4.3588 Dipole moment in unit cell = 0.0000 -0.0000 -2.7879 D Electric field for dipole correction = 0.000000 0.000000 0.000771 Ry/Bohr/e siesta: 12 -118087.9368 -118087.9364 -118087.9366 0.0011 -4.3577 Dipole moment in unit cell = 0.0000 -0.0000 -2.7895 D Electric field for dipole correction = 0.000000 0.000000 0.000771 Ry/Bohr/e siesta: 13 -118087.9368 -118087.9365 -118087.9367 0.0011 -4.3575 Dipole moment in unit cell = 0.0000 -0.0000 -2.8003 D Electric field for dipole correction = 0.000000 0.000000 0.000774 Ry/Bohr/e siesta: 14 -118087.9367 -118087.9362 -118087.9364 0.0004 -4.3566 Dipole moment in unit cell = 0.0000 -0.0000 -2.8001 D Electric field for dipole correction = 0.000000 0.000000 0.000774 Ry/Bohr/e siesta: E_KS(eV) = -118087.9364 siesta: Atomic forces (eV/Ang): 1 2.104945 -1.292199 -0.429410 2 0.477398 0.360562 0.721143 3 -0.242246 -0.253534 0.969686 4 -0.244014 0.062307 0.309051 5 0.019368 1.461135 0.422340 6 0.113984 -0.084768 0.433309 7 -0.399614 0.012825 0.882910 8 -0.152355 0.191526 0.866333 9 -2.038153 -1.186389 -0.425593 10 0.036208 -0.080401 0.253974 11 0.005509 -0.153786 0.403423 12 0.054034 2.471553 -0.626541 13 -1.122339 -0.260180 -0.194297 14 0.037540 0.602202 0.904036 15 1.198732 0.759253 -0.585508 16 -0.438702 0.099637 0.316810 17 -0.155076 0.183435 0.271775 18 0.560043 -0.172440 0.654483 19 0.012019 -0.928849 0.651968 20 -0.088954 -0.269686 0.171265 21 1.014812 -0.524305 -0.254376 22 -0.063854 -0.225749 0.220391 23 -0.366176 -0.952994 -0.094271 24 0.097493 1.006989 -0.221482 25 -0.074194 -0.160185 0.664887 26 -0.025555 0.030871 -0.493136 27 -0.081835 -0.045765 0.285296 28 0.000682 0.024421 0.118912 29 0.069867 -0.027297 -0.297044 30 0.128076 -0.019827 0.269258 31 0.094864 -0.053596 -0.588211 32 0.013462 0.028271 -0.309103 33 0.051671 -0.039242 -0.077229 34 0.037111 0.056810 -0.291720 35 -0.093430 0.021764 -0.001955 36 -0.075344 0.039036 -0.070928 37 0.025657 -0.228704 0.112231 38 0.160132 0.117318 -0.091914 39 -0.142950 -0.075855 0.064403 40 0.028728 -0.069609 0.017543 41 0.130924 -0.081272 0.063378 42 -0.217010 -0.121737 -0.166954 43 0.129208 0.210103 -0.326171 44 -0.024899 -0.181159 -0.262839 45 -0.162439 0.171648 -0.264667 46 0.003923 0.011047 0.043446 47 0.069276 0.192431 -0.045017 48 0.045747 -0.001185 -0.072687 49 -0.087679 -0.093875 0.431308 50 -0.066128 0.039921 0.188457 51 0.062184 0.018158 0.076905 52 0.110600 -0.066271 0.501320 53 0.026812 -0.016911 0.173714 54 -0.045139 0.018841 0.468070 55 -0.065891 0.031307 0.525705 56 -0.071199 0.005941 0.549982 57 -0.030001 0.010143 0.436284 58 0.034550 -0.027980 0.478761 59 0.090033 0.006391 0.576897 60 0.032149 0.041904 0.200148 61 0.093083 0.007775 -0.069502 62 0.025888 0.038431 -0.012057 63 -0.064095 0.038004 -0.149017 64 0.106929 0.062612 -0.125424 65 -0.020242 0.006753 -0.016384 66 -0.124951 0.028548 -0.085562 67 -0.053361 -0.085208 -0.223926 68 -0.080810 0.050763 -0.268829 69 -0.032985 -0.075891 -0.164977 70 0.027938 -0.066400 -0.130753 71 0.089865 0.012285 -0.267753 72 0.055482 -0.070721 -0.198405 73 -0.018418 0.010468 0.030455 74 -0.010081 -0.002913 0.007276 75 0.011692 0.003305 0.053760 76 -0.011442 -0.002558 0.063311 77 0.011328 0.005307 0.010855 78 0.026285 0.000973 0.031146 79 0.013155 0.009126 0.088492 80 0.016658 -0.010642 0.086733 81 0.004138 0.007802 0.054014 82 -0.000926 0.008264 0.048451 83 -0.014744 -0.006180 0.092851 84 -0.014151 0.005883 0.081998 85 0.005014 0.035474 0.066354 86 -0.007045 0.039902 0.071502 87 -0.015666 0.033331 0.061581 88 -0.013125 0.035063 0.039904 89 0.008499 0.028719 0.045404 90 0.017143 0.034139 0.066424 91 -0.010873 -0.012646 -0.133890 92 -0.014119 -0.014272 -0.133717 93 0.012744 -0.004496 -0.132977 94 0.010753 -0.022941 -0.137318 95 -0.002796 -0.018408 -0.154248 96 0.002805 -0.018319 -0.147537 97 0.003407 0.023953 0.171052 98 0.003410 0.021677 0.171070 99 -0.000910 0.023257 0.166352 100 0.001786 0.021330 0.164422 101 -0.001942 0.023224 0.171530 102 -0.003569 0.021670 0.170059 103 -0.000502 -0.021267 0.026420 104 -0.000123 -0.019369 0.025567 105 -0.001168 -0.019445 0.030972 106 -0.001452 -0.018553 0.027915 107 0.002117 -0.018897 0.027404 108 0.002772 -0.019053 0.026968 109 0.000050 -0.167935 -0.174854 110 0.000650 -0.164879 -0.175650 111 -0.002170 -0.168136 -0.172393 112 -0.002772 -0.165458 -0.173347 113 0.001058 -0.167384 -0.174244 114 0.001203 -0.166713 -0.171972 115 -0.000911 0.067577 -0.204468 116 -0.001166 0.067969 -0.203292 117 0.001963 0.067794 -0.206074 118 0.001114 0.066864 -0.206653 119 -0.001356 0.065402 -0.207810 120 -0.001805 0.068537 -0.206135 121 -0.000230 0.066812 -0.341157 122 -0.000321 0.066393 -0.338995 123 -0.000531 0.067443 -0.336307 124 -0.000345 0.067325 -0.336173 125 0.000642 0.066043 -0.349544 126 0.000867 0.064991 -0.350893 127 -0.000046 -0.029771 -0.204771 128 0.000009 -0.030172 -0.207300 129 -0.000006 -0.030793 -0.209784 130 -0.000116 -0.030783 -0.209491 131 0.000067 -0.028822 -0.196471 132 0.000038 -0.028684 -0.195736 133 0.113841 -0.026055 0.426307 134 -0.419066 -1.710693 -3.569754 ---------------------------------------- Tot 0.226622 -1.411264 -0.560242 ---------------------------------------- Max 3.569754 Res 0.383722 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.569754 constrained Stress-tensor-Voigt (kbar): -21.35 -21.59 -9.79 0.40 -0.12 0.08 (Free)E + p*V (eV/cell) -118029.7729 Target enthalpy (eV/cell) -118087.9366 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.791 1.823 -0.029 1.771 1.708 1.802 -0.106 -0.084 -0.121 0.006 0.004 0.004 0.006 0.007 2 6.685 1.825 -0.014 1.735 1.644 1.723 -0.090 -0.074 -0.088 0.005 0.004 0.003 0.005 0.006 3 6.825 1.845 -0.037 1.686 1.919 1.682 -0.077 -0.147 -0.080 0.007 0.007 0.005 0.007 0.007 4 6.800 1.846 -0.033 1.669 1.917 1.676 -0.079 -0.146 -0.079 0.006 0.007 0.004 0.006 0.007 5 6.774 1.829 -0.030 1.802 1.686 1.762 -0.120 -0.083 -0.100 0.007 0.007 0.005 0.003 0.005 6 6.800 1.853 -0.036 1.675 1.894 1.682 -0.078 -0.142 -0.080 0.006 0.007 0.005 0.007 0.007 7 6.825 1.836 -0.034 1.701 1.953 1.645 -0.084 -0.151 -0.073 0.008 0.007 0.004 0.007 0.007 8 6.703 1.826 -0.018 1.745 1.626 1.755 -0.092 -0.070 -0.095 0.006 0.004 0.004 0.006 0.006 9 6.795 1.829 -0.031 1.770 1.695 1.810 -0.104 -0.081 -0.122 0.006 0.004 0.004 0.007 0.007 10 6.799 1.843 -0.032 1.681 1.941 1.644 -0.082 -0.150 -0.075 0.007 0.006 0.004 0.006 0.006 11 6.794 1.861 -0.038 1.687 1.874 1.672 -0.077 -0.139 -0.080 0.006 0.007 0.006 0.007 0.007 12 6.790 1.820 -0.027 1.811 1.705 1.763 -0.129 -0.085 -0.097 0.007 0.008 0.004 0.003 0.005 25 6.783 1.856 -0.037 1.767 1.697 1.769 -0.102 -0.096 -0.102 0.006 0.006 0.006 0.007 0.006 26 6.840 1.860 -0.048 1.786 1.752 1.776 -0.110 -0.104 -0.108 0.007 0.008 0.006 0.008 0.007 27 6.794 1.856 -0.039 1.757 1.752 1.740 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.815 1.858 -0.043 1.765 1.766 1.750 -0.104 -0.109 -0.101 0.007 0.008 0.006 0.008 0.006 29 6.831 1.859 -0.046 1.786 1.740 1.774 -0.110 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.793 1.857 -0.040 1.769 1.709 1.773 -0.103 -0.098 -0.104 0.006 0.007 0.006 0.007 0.006 31 6.826 1.859 -0.046 1.779 1.735 1.780 -0.108 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 32 6.827 1.859 -0.046 1.777 1.736 1.782 -0.108 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.805 1.858 -0.041 1.750 1.777 1.734 -0.099 -0.111 -0.096 0.006 0.008 0.006 0.008 0.006 34 6.828 1.859 -0.046 1.779 1.738 1.779 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.822 1.859 -0.045 1.777 1.739 1.772 -0.107 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 36 6.808 1.858 -0.042 1.747 1.781 1.737 -0.099 -0.112 -0.097 0.006 0.008 0.006 0.008 0.006 49 6.822 1.855 -0.042 1.770 1.754 1.764 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.830 1.854 -0.043 1.773 1.758 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 51 6.832 1.854 -0.043 1.775 1.758 1.772 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.777 1.754 1.774 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.751 1.772 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.825 1.855 -0.043 1.768 1.753 1.771 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.821 1.855 -0.042 1.762 1.763 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.763 1.761 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.762 1.762 1.761 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.820 1.855 -0.042 1.763 1.760 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.755 1.776 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.771 1.764 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 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 6.819 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 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 -0.042 1.767 1.747 1.770 -0.105 -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 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.819 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 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 11.223 0.447 0.190 1.970 1.985 1.975 1.982 1.977 0.006 0.005 0.009 0.007 0.007 0.204 0.237 0.224 14 11.162 0.316 0.271 1.981 1.973 1.964 1.981 1.968 0.006 0.008 0.008 0.005 0.005 0.233 0.229 0.216 15 11.178 0.360 0.238 1.968 1.981 1.974 1.983 1.968 0.006 0.006 0.007 0.004 0.006 0.226 0.240 0.211 16 11.195 0.384 0.219 1.971 1.980 1.975 1.983 1.971 0.006 0.006 0.008 0.004 0.006 0.233 0.236 0.213 17 11.159 0.300 0.288 1.982 1.972 1.967 1.981 1.968 0.005 0.007 0.008 0.006 0.003 0.227 0.231 0.214 18 11.220 0.447 0.186 1.969 1.983 1.974 1.982 1.979 0.006 0.006 0.009 0.007 0.007 0.205 0.234 0.225 19 11.164 0.312 0.278 1.973 1.978 1.966 1.974 1.975 0.004 0.006 0.008 0.007 0.006 0.224 0.230 0.223 20 11.163 0.308 0.284 1.972 1.979 1.967 1.975 1.977 0.004 0.006 0.008 0.007 0.005 0.218 0.231 0.224 21 11.157 0.321 0.239 1.968 1.980 1.973 1.980 1.972 0.007 0.004 0.007 0.004 0.007 0.231 0.234 0.229 22 11.157 0.308 0.281 1.972 1.979 1.967 1.975 1.977 0.004 0.006 0.008 0.007 0.005 0.218 0.229 0.221 23 11.155 0.300 0.285 1.974 1.980 1.968 1.974 1.974 0.004 0.005 0.008 0.008 0.006 0.221 0.230 0.221 24 11.161 0.327 0.236 1.970 1.980 1.973 1.983 1.971 0.006 0.004 0.007 0.004 0.007 0.227 0.233 0.233 37 11.205 0.394 0.205 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.235 0.228 0.229 38 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.229 0.231 39 11.173 0.338 0.233 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.233 40 11.201 0.391 0.206 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.227 0.228 41 11.176 0.345 0.229 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.231 0.230 42 11.180 0.355 0.224 1.977 1.980 1.974 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.228 0.229 0.230 43 11.190 0.363 0.222 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.231 0.231 44 11.187 0.355 0.228 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.229 0.233 45 11.191 0.359 0.226 1.977 1.980 1.975 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.230 0.234 46 11.178 0.346 0.230 1.977 1.979 1.973 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.231 47 11.198 0.373 0.218 1.976 1.980 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.232 48 11.193 0.371 0.218 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.231 61 11.167 0.324 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 62 11.172 0.330 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.233 63 11.171 0.325 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.230 0.232 0.232 64 11.166 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.232 65 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.232 66 11.166 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.230 0.232 67 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.228 68 11.175 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.232 0.229 69 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.228 70 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.228 71 11.174 0.341 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.229 72 11.171 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 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 0.232 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 0.233 0.232 90 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 1.961 0.447 0.042 0.228 0.232 0.232 0.087 0.068 0.086 0.135 0.097 0.082 0.091 0.133 134 2.135 0.731 0.024 0.238 0.241 0.252 0.083 0.048 0.092 0.110 0.068 0.073 0.069 0.107 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 316 MB siesta: ============================== Begin CG move = 12 ============================== outcoor: Atomic coordinates (fractional): 0.45981829 0.42996797 0.38392084 1 1 O 0.50735006 0.92903930 0.38332292 1 2 O 0.98964250 0.17183873 0.37791172 1 3 O 0.98136479 0.66755120 0.37632466 1 4 O 0.65024655 0.14295148 0.38438941 1 5 O 0.65255290 0.66329236 0.37705129 1 6 O 0.81869914 0.41483255 0.37749435 1 7 O 0.79372902 0.93521724 0.38209640 1 8 O 0.17659794 0.43138084 0.38390820 1 9 O 0.15152533 0.91974505 0.37669413 1 10 O 0.31408373 0.16884586 0.37906871 1 11 O 0.31870121 0.64403800 0.38508224 1 12 O 0.65535321 0.33449625 0.36820435 2 13 Zn 0.65255895 0.82207046 0.36223895 2 14 Zn 0.97721112 0.33072140 0.36857415 2 15 Zn 0.99114930 0.83141342 0.36584088 2 16 Zn 0.31623117 0.32049457 0.36247390 2 17 Zn 0.31151124 0.83070281 0.36755031 2 18 Zn 0.47298031 0.09653102 0.36312064 2 19 Zn 0.49528535 0.59080664 0.36205824 2 20 Zn 0.15010727 0.08478812 0.36752003 2 21 Zn 0.13928190 0.59107856 0.36207723 2 22 Zn 0.82583083 0.10338135 0.36223584 2 23 Zn 0.81841891 0.58147330 0.36745630 2 24 Zn 0.64774760 0.32811394 0.32515165 1 25 O 0.65023028 0.83063157 0.32178171 1 26 O 0.98642025 0.33066059 0.32416458 1 27 O 0.98281828 0.83032063 0.32301301 1 28 O 0.31831388 0.33045602 0.32223632 1 29 O 0.32044538 0.82645004 0.32505866 1 30 O 0.48546427 0.08030769 0.32311225 1 31 O 0.48219496 0.57993833 0.32185080 1 32 O 0.15179480 0.08086083 0.32333965 1 33 O 0.15398520 0.57999901 0.32184962 1 34 O 0.81600596 0.08135652 0.32216481 1 35 O 0.81700308 0.57937898 0.32320876 1 36 O 0.81856208 0.41283914 0.30952209 2 37 Zn 0.81846041 0.91256903 0.30880681 2 38 Zn 0.14973548 0.41195356 0.30853329 2 39 Zn 0.15119759 0.91362691 0.30974520 2 40 Zn 0.48494340 0.41219437 0.30848545 2 41 Zn 0.48326429 0.91288211 0.30911261 2 42 Zn 0.65005266 0.16319120 0.30783242 2 43 Zn 0.65400328 0.66198767 0.30855988 2 44 Zn 0.31613641 0.16144346 0.30852331 2 45 Zn 0.31752269 0.66414975 0.30722365 2 46 Zn 0.98688027 0.16363453 0.30871063 2 47 Zn 0.98163205 0.66292821 0.30889707 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31817002 0.50117775 0.39688041 4 133 Al 0.65612590 0.00341979 0.39976511 4 134 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 -7.1206 D Electric field for dipole correction = 0.000000 0.000000 0.001968 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.0531 -118088.4402 -118088.4403 0.2251 -4.0752 Dipole moment in unit cell = 0.0000 0.0000 10.3179 D Electric field for dipole correction = 0.000000 -0.000000 -0.002852 Ry/Bohr/e siesta: 2 -118102.9078 -118087.4451 -118087.4451 0.9356 -3.0625 Dipole moment in unit cell = 0.0000 -0.0000 -5.8620 D Electric field for dipole correction = 0.000000 0.000000 0.001620 Ry/Bohr/e siesta: 3 -118088.8618 -118088.4820 -118088.5303 0.1886 -4.1243 Dipole moment in unit cell = 0.0000 -0.0000 -3.4406 D Electric field for dipole correction = 0.000000 0.000000 0.000951 Ry/Bohr/e siesta: 4 -118088.7112 -118088.5056 -118088.5056 0.1099 -4.2303 Dipole moment in unit cell = 0.0000 -0.0000 -3.3439 D Electric field for dipole correction = 0.000000 0.000000 0.000924 Ry/Bohr/e siesta: 5 -118088.7043 -118088.5115 -118088.5115 0.1007 -4.2313 Dipole moment in unit cell = 0.0000 -0.0000 -3.0520 D Electric field for dipole correction = 0.000000 0.000000 0.000844 Ry/Bohr/e siesta: 6 -118088.6865 -118088.5704 -118088.5704 0.0295 -4.2276 Dipole moment in unit cell = 0.0000 -0.0000 -3.0697 D Electric field for dipole correction = 0.000000 0.000000 0.000848 Ry/Bohr/e siesta: 7 -118088.6848 -118088.5712 -118088.5712 0.0289 -4.2279 Dipole moment in unit cell = 0.0000 -0.0000 -3.3006 D Electric field for dipole correction = 0.000000 0.000000 0.000912 Ry/Bohr/e siesta: 8 -118088.6773 -118088.6441 -118088.6441 0.0060 -4.2336 Dipole moment in unit cell = 0.0000 -0.0000 -3.3464 D Electric field for dipole correction = 0.000000 0.000000 0.000925 Ry/Bohr/e siesta: 9 -118088.6766 -118088.6454 -118088.6454 0.0052 -4.2307 Dipole moment in unit cell = 0.0000 -0.0000 -3.2302 D Electric field for dipole correction = 0.000000 0.000000 0.000893 Ry/Bohr/e siesta: 10 -118088.6749 -118088.6600 -118088.6600 0.0027 -4.2389 Dipole moment in unit cell = 0.0000 -0.0000 -3.2326 D Electric field for dipole correction = 0.000000 0.000000 0.000893 Ry/Bohr/e siesta: 11 -118088.6749 -118088.6603 -118088.6603 0.0026 -4.2388 Dipole moment in unit cell = 0.0000 -0.0000 -3.2370 D Electric field for dipole correction = 0.000000 0.000000 0.000895 Ry/Bohr/e siesta: 12 -118088.6745 -118088.6667 -118088.6667 0.0010 -4.2345 Dipole moment in unit cell = 0.0000 -0.0000 -3.2363 D Electric field for dipole correction = 0.000000 0.000000 0.000895 Ry/Bohr/e siesta: 13 -118088.6746 -118088.6681 -118088.6681 0.0007 -4.2345 Dipole moment in unit cell = 0.0000 -0.0000 -3.2329 D Electric field for dipole correction = 0.000000 0.000000 0.000894 Ry/Bohr/e siesta: 14 -118088.6745 -118088.6709 -118088.6709 0.0003 -4.2351 Dipole moment in unit cell = 0.0000 -0.0000 -3.2320 D Electric field for dipole correction = 0.000000 0.000000 0.000893 Ry/Bohr/e siesta: E_KS(eV) = -118088.6729 siesta: Atomic forces (eV/Ang): 1 1.530112 -0.890842 -0.398028 2 0.024532 0.067447 0.429299 3 -0.518336 -0.876351 0.404147 4 0.252190 0.332252 0.285738 5 -0.126218 1.814876 0.059187 6 -0.299260 0.609541 0.274610 7 -0.754429 0.258861 0.553891 8 0.642937 -0.376337 0.266655 9 -1.274367 -0.699809 -0.353752 10 0.121434 -0.717565 0.233948 11 0.562802 -0.053832 0.201251 12 0.053445 1.848126 -0.615864 13 -0.653410 0.065462 0.059920 14 -0.022338 -0.204398 0.593618 15 0.892670 0.523736 -0.440849 16 -0.220180 0.099472 0.279455 17 -0.142921 -0.095014 0.242564 18 0.325115 -0.112717 0.582227 19 -0.324840 -0.367432 0.629179 20 0.099724 -0.219647 0.055570 21 0.198937 0.191429 -0.123504 22 -0.183745 -0.182591 0.185526 23 0.878190 -0.160072 0.245038 24 -0.031741 -0.343573 -0.134625 25 -0.094173 -0.164380 0.484425 26 0.026336 -0.029700 -0.013831 27 -0.031145 -0.022507 0.111545 28 0.007773 0.017150 0.190598 29 0.034068 -0.010445 -0.162758 30 0.077481 0.004162 0.330245 31 0.051714 -0.008457 -0.383708 32 0.010713 0.013588 -0.164019 33 0.024502 -0.058619 -0.132893 34 -0.005284 0.045374 -0.138709 35 -0.064695 -0.014260 -0.179391 36 -0.014618 0.005599 -0.123376 37 -0.018757 -0.144083 0.202770 38 0.092866 0.044894 -0.123977 39 -0.149396 -0.073752 0.066029 40 0.065146 -0.070949 0.024656 41 0.163200 -0.064684 0.068493 42 -0.197276 -0.100717 -0.180677 43 0.062851 0.207748 -0.293770 44 -0.027338 -0.069625 -0.263951 45 -0.079753 0.100277 -0.258396 46 0.032639 0.044039 0.026091 47 0.073158 0.138455 0.058842 48 0.006591 -0.017974 -0.089116 49 -0.092821 -0.103785 0.448524 50 -0.053341 0.050630 0.167378 51 0.058744 0.015519 0.076322 52 0.108258 -0.072474 0.513327 53 0.035598 -0.022953 0.172621 54 -0.055701 0.018053 0.420272 55 -0.055540 0.041482 0.493635 56 -0.072009 -0.000635 0.509233 57 -0.036153 0.010494 0.440378 58 0.037583 -0.023155 0.477795 59 0.086875 0.012433 0.540605 60 0.029140 0.047406 0.198808 61 0.096397 0.000066 -0.084287 62 0.022867 0.041477 -0.015129 63 -0.071151 0.027163 -0.147765 64 0.108386 0.064590 -0.128446 65 -0.016694 0.004210 -0.023911 66 -0.123082 0.027533 -0.089171 67 -0.054178 -0.082518 -0.227854 68 -0.074248 0.051440 -0.276746 69 -0.029614 -0.070400 -0.175064 70 0.026329 -0.066904 -0.140492 71 0.087313 0.021188 -0.282657 72 0.050589 -0.072461 -0.190024 73 -0.018779 0.011870 0.035200 74 -0.009143 -0.004398 0.009537 75 0.013000 0.005315 0.057315 76 -0.011927 -0.003715 0.064119 77 0.010368 0.005581 0.015008 78 0.025836 0.000310 0.033031 79 0.013305 0.008909 0.090361 80 0.015418 -0.010035 0.086393 81 0.003522 0.006859 0.057485 82 -0.000905 0.008795 0.050192 83 -0.014250 -0.007560 0.096285 84 -0.012958 0.006828 0.082538 85 0.005445 0.035684 0.063677 86 -0.006836 0.040140 0.070007 87 -0.015568 0.033845 0.059899 88 -0.012783 0.035661 0.039067 89 0.007991 0.028930 0.042048 90 0.016604 0.034605 0.066089 91 -0.010271 -0.011921 -0.135208 92 -0.013494 -0.015780 -0.135047 93 0.012770 -0.003517 -0.134821 94 0.010384 -0.024672 -0.138520 95 -0.003425 -0.017256 -0.155566 96 0.002566 -0.019861 -0.147677 97 0.003371 0.023832 0.171907 98 0.003364 0.021531 0.171087 99 -0.001027 0.023235 0.167473 100 0.001715 0.021242 0.164736 101 -0.001799 0.023223 0.172588 102 -0.003463 0.021542 0.170329 103 -0.000518 -0.021568 0.027123 104 -0.000079 -0.018952 0.026066 105 -0.001003 -0.019778 0.031400 106 -0.001389 -0.018184 0.028248 107 0.002004 -0.019208 0.027955 108 0.002655 -0.018694 0.027223 109 -0.000078 -0.168101 -0.175285 110 0.000530 -0.164674 -0.175704 111 -0.002073 -0.168352 -0.172834 112 -0.002670 -0.165193 -0.173482 113 0.001082 -0.167525 -0.174781 114 0.001216 -0.166443 -0.172121 115 -0.000836 0.067705 -0.204829 116 -0.001042 0.067747 -0.203486 117 0.001861 0.067952 -0.206443 118 0.001042 0.066614 -0.206801 119 -0.001332 0.065513 -0.208033 120 -0.001864 0.068278 -0.206204 121 -0.000175 0.066763 -0.341047 122 -0.000287 0.066491 -0.339006 123 -0.000549 0.067422 -0.336161 124 -0.000355 0.067400 -0.336147 125 0.000620 0.066034 -0.349431 126 0.000849 0.065064 -0.350895 127 -0.000039 -0.029791 -0.204848 128 0.000016 -0.030149 -0.207399 129 -0.000009 -0.030807 -0.209861 130 -0.000120 -0.030757 -0.209590 131 0.000062 -0.028833 -0.196549 132 0.000036 -0.028663 -0.195844 133 -0.020353 -0.199503 0.377996 134 -0.832980 -1.311485 -1.973463 ---------------------------------------- Tot 0.243707 -1.523897 -0.547031 ---------------------------------------- Max 1.973463 Res 0.292049 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.973463 constrained Stress-tensor-Voigt (kbar): -20.76 -21.08 -9.99 0.46 -0.26 0.29 (Free)E + p*V (eV/cell) -118031.5071 Target enthalpy (eV/cell) -118088.6729 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.778 1.820 -0.025 1.761 1.711 1.784 -0.103 -0.083 -0.115 0.006 0.004 0.004 0.007 0.007 2 6.716 1.821 -0.017 1.741 1.675 1.739 -0.094 -0.078 -0.096 0.005 0.004 0.003 0.006 0.006 3 6.805 1.848 -0.035 1.675 1.909 1.678 -0.075 -0.145 -0.082 0.007 0.007 0.005 0.007 0.007 4 6.802 1.846 -0.034 1.670 1.916 1.676 -0.080 -0.145 -0.079 0.006 0.007 0.004 0.006 0.007 5 6.790 1.828 -0.032 1.810 1.703 1.763 -0.126 -0.085 -0.100 0.008 0.008 0.004 0.003 0.006 6 6.796 1.854 -0.036 1.677 1.890 1.676 -0.079 -0.141 -0.078 0.006 0.007 0.005 0.007 0.007 7 6.808 1.839 -0.032 1.698 1.946 1.635 -0.085 -0.150 -0.071 0.007 0.006 0.004 0.006 0.006 8 6.747 1.826 -0.024 1.754 1.663 1.781 -0.097 -0.076 -0.108 0.006 0.004 0.004 0.007 0.007 9 6.777 1.826 -0.026 1.758 1.697 1.787 -0.099 -0.080 -0.115 0.007 0.004 0.004 0.007 0.007 10 6.798 1.843 -0.032 1.680 1.939 1.644 -0.080 -0.149 -0.076 0.007 0.006 0.004 0.006 0.006 11 6.787 1.863 -0.038 1.682 1.867 1.674 -0.076 -0.137 -0.080 0.006 0.007 0.006 0.007 0.007 12 6.778 1.817 -0.023 1.789 1.709 1.760 -0.123 -0.084 -0.095 0.007 0.008 0.004 0.004 0.006 25 6.783 1.856 -0.038 1.767 1.696 1.770 -0.102 -0.096 -0.103 0.006 0.006 0.006 0.007 0.006 26 6.836 1.860 -0.047 1.784 1.751 1.772 -0.110 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 27 6.794 1.857 -0.039 1.757 1.753 1.739 -0.101 -0.106 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.814 1.858 -0.043 1.765 1.764 1.750 -0.104 -0.108 -0.101 0.007 0.008 0.006 0.008 0.006 29 6.830 1.859 -0.046 1.786 1.739 1.774 -0.110 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.792 1.857 -0.039 1.769 1.705 1.773 -0.103 -0.097 -0.104 0.006 0.007 0.006 0.007 0.006 31 6.825 1.859 -0.046 1.778 1.734 1.780 -0.108 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 32 6.826 1.859 -0.046 1.777 1.735 1.782 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.805 1.859 -0.042 1.749 1.778 1.735 -0.099 -0.111 -0.097 0.006 0.008 0.006 0.008 0.006 34 6.827 1.859 -0.046 1.779 1.737 1.779 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.826 1.860 -0.046 1.778 1.738 1.776 -0.108 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 36 6.808 1.859 -0.042 1.748 1.781 1.736 -0.099 -0.112 -0.097 0.006 0.008 0.006 0.008 0.006 49 6.822 1.855 -0.042 1.770 1.754 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.831 1.854 -0.043 1.773 1.758 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 51 6.832 1.854 -0.043 1.775 1.758 1.772 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.769 1.754 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.777 1.754 1.774 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.827 1.854 -0.042 1.773 1.752 1.772 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.826 1.855 -0.043 1.769 1.753 1.772 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.822 1.855 -0.042 1.763 1.763 1.763 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.763 1.761 1.763 -0.104 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.762 1.762 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.821 1.855 -0.042 1.763 1.761 1.764 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.756 1.776 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 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 6.819 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 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 -0.042 1.767 1.747 1.770 -0.105 -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 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.819 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 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 11.222 0.445 0.189 1.971 1.984 1.974 1.982 1.977 0.006 0.006 0.009 0.007 0.007 0.204 0.236 0.225 14 11.171 0.328 0.266 1.981 1.974 1.967 1.981 1.970 0.005 0.007 0.008 0.005 0.004 0.231 0.228 0.214 15 11.183 0.359 0.237 1.969 1.981 1.974 1.983 1.968 0.006 0.006 0.007 0.004 0.006 0.230 0.240 0.213 16 11.196 0.388 0.217 1.972 1.981 1.976 1.983 1.971 0.006 0.006 0.008 0.004 0.006 0.232 0.235 0.211 17 11.164 0.305 0.287 1.982 1.972 1.967 1.980 1.968 0.005 0.007 0.008 0.006 0.003 0.228 0.231 0.213 18 11.218 0.448 0.185 1.970 1.983 1.974 1.983 1.979 0.006 0.006 0.009 0.007 0.007 0.206 0.233 0.223 19 11.173 0.322 0.276 1.974 1.979 1.967 1.975 1.976 0.004 0.006 0.008 0.007 0.005 0.222 0.230 0.223 20 11.166 0.311 0.284 1.972 1.979 1.967 1.975 1.977 0.004 0.006 0.008 0.007 0.005 0.217 0.231 0.223 21 11.161 0.319 0.241 1.970 1.979 1.973 1.980 1.971 0.006 0.005 0.007 0.004 0.007 0.232 0.235 0.232 22 11.160 0.312 0.280 1.972 1.979 1.968 1.975 1.977 0.004 0.006 0.008 0.007 0.005 0.217 0.229 0.220 23 11.159 0.312 0.279 1.975 1.979 1.967 1.975 1.976 0.004 0.006 0.008 0.008 0.005 0.217 0.227 0.222 24 11.161 0.322 0.239 1.969 1.981 1.973 1.981 1.972 0.006 0.004 0.007 0.004 0.007 0.230 0.234 0.233 37 11.208 0.399 0.202 1.977 1.980 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.234 0.227 0.229 38 11.167 0.335 0.234 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.229 0.231 39 11.175 0.339 0.233 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.233 40 11.203 0.393 0.205 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.234 0.227 0.227 41 11.177 0.346 0.229 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.231 0.230 42 11.179 0.352 0.225 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.230 43 11.190 0.362 0.222 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.229 0.231 0.231 44 11.186 0.354 0.228 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.229 0.233 45 11.190 0.357 0.227 1.977 1.980 1.975 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.230 0.234 46 11.177 0.344 0.231 1.977 1.979 1.973 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.229 0.230 0.231 47 11.199 0.376 0.216 1.977 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.231 48 11.193 0.371 0.218 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.231 61 11.167 0.324 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.230 0.232 62 11.172 0.330 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.233 63 11.170 0.324 0.240 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.232 64 11.166 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.232 65 11.172 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 0.231 0.232 66 11.166 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.230 0.232 67 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.228 68 11.175 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.232 0.229 69 11.174 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.228 70 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.228 71 11.175 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.232 0.229 72 11.170 0.338 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 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 0.232 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 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 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.001 0.462 0.040 0.224 0.236 0.227 0.093 0.071 0.094 0.138 0.101 0.081 0.097 0.137 134 2.051 0.596 0.031 0.233 0.229 0.242 0.088 0.057 0.097 0.121 0.079 0.079 0.079 0.120 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 318 MB siesta: ============================== Begin CG move = 13 ============================== outcoor: Atomic coordinates (fractional): 0.46315262 0.42836432 0.38412526 1 1 O 0.50958458 0.93021365 0.38395947 1 2 O 0.99076720 0.17286965 0.37838796 1 3 O 0.98006012 0.66722651 0.37647184 1 4 O 0.65036601 0.14293000 0.38488899 1 5 O 0.65344749 0.66164759 0.37734788 1 6 O 0.81898748 0.41453510 0.37780382 1 7 O 0.79161460 0.93675468 0.38284642 1 8 O 0.17331354 0.42978528 0.38409966 1 9 O 0.15139566 0.92061189 0.37682460 1 10 O 0.31269465 0.16863352 0.37935275 1 11 O 0.31885425 0.64678702 0.38524301 1 12 O 0.65283428 0.33296037 0.36819424 2 13 Zn 0.65277445 0.82375026 0.36245986 2 14 Zn 0.97895586 0.33173443 0.36848134 2 15 Zn 0.99022106 0.83142231 0.36595613 2 16 Zn 0.31588211 0.32061842 0.36249322 2 17 Zn 0.31279179 0.83042026 0.36777116 2 18 Zn 0.47311905 0.09499560 0.36306797 2 19 Zn 0.49541775 0.59051933 0.36206507 2 20 Zn 0.15291699 0.08258580 0.36736588 2 21 Zn 0.13880995 0.59083489 0.36206813 2 22 Zn 0.82298697 0.10126572 0.36196130 2 23 Zn 0.81874785 0.58480726 0.36731424 2 24 Zn 0.64751996 0.32784574 0.32550309 1 25 O 0.65008617 0.83080949 0.32139960 1 26 O 0.98628383 0.33062553 0.32434654 1 27 O 0.98271856 0.83037802 0.32304498 1 28 O 0.31851025 0.33046886 0.32210543 1 29 O 0.32086467 0.82630562 0.32517907 1 30 O 0.48567180 0.08010693 0.32281576 1 31 O 0.48215614 0.57998606 0.32171136 1 32 O 0.15200355 0.08080236 0.32331341 1 33 O 0.15420638 0.58008832 0.32171620 1 34 O 0.81574119 0.08137821 0.32222508 1 35 O 0.81676500 0.57955798 0.32318584 1 36 O 0.81870485 0.41241653 0.30953331 2 37 Zn 0.81883876 0.91288298 0.30875651 2 38 Zn 0.14945070 0.41180044 0.30853088 2 39 Zn 0.15114821 0.91358580 0.30974666 2 40 Zn 0.48512111 0.41202477 0.30847668 2 41 Zn 0.48288743 0.91270085 0.30903327 2 42 Zn 0.65039529 0.16348537 0.30769763 2 43 Zn 0.65403986 0.66155386 0.30845070 2 44 Zn 0.31563984 0.16176035 0.30841363 2 45 Zn 0.31748018 0.66412797 0.30721338 2 46 Zn 0.98700729 0.16400165 0.30867469 2 47 Zn 0.98170774 0.66295734 0.30886870 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31854858 0.50137416 0.39612993 4 133 Al 0.65600255 0.00137539 0.39769434 4 134 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 -6.9335 D Electric field for dipole correction = 0.000000 0.000000 0.001916 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.0354 -118088.6404 -118088.6404 0.1639 -4.0695 Dipole moment in unit cell = 0.0000 0.0000 6.3547 D Electric field for dipole correction = 0.000000 -0.000000 -0.001756 Ry/Bohr/e siesta: 2 -118096.1009 -118087.9333 -118087.9333 0.8696 -3.5947 Dipole moment in unit cell = 0.0000 -0.0000 -6.1242 D Electric field for dipole correction = 0.000000 0.000000 0.001693 Ry/Bohr/e siesta: 3 -118088.9152 -118088.6630 -118088.7053 0.1443 -4.1029 Dipole moment in unit cell = 0.0000 -0.0000 -4.0161 D Electric field for dipole correction = 0.000000 0.000000 0.001110 Ry/Bohr/e siesta: 4 -118088.7893 -118088.6727 -118088.6727 0.0888 -4.1953 Dipole moment in unit cell = 0.0000 -0.0000 -3.7713 D Electric field for dipole correction = 0.000000 0.000000 0.001042 Ry/Bohr/e siesta: 5 -118088.7844 -118088.6722 -118088.6722 0.0767 -4.1938 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: 6 -118088.7661 -118088.6852 -118088.6852 0.0261 -4.0944 Dipole moment in unit cell = 0.0000 -0.0000 -3.6252 D Electric field for dipole correction = 0.000000 0.000000 0.001002 Ry/Bohr/e siesta: 7 -118088.7645 -118088.6867 -118088.6867 0.0242 -4.1002 Dipole moment in unit cell = 0.0000 -0.0000 -3.9419 D Electric field for dipole correction = 0.000000 0.000000 0.001090 Ry/Bohr/e siesta: 8 -118088.7565 -118088.7191 -118088.7191 0.0062 -4.1259 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: 9 -118088.7562 -118088.7208 -118088.7208 0.0056 -4.1278 Dipole moment in unit cell = 0.0000 -0.0000 -3.8846 D Electric field for dipole correction = 0.000000 0.000000 0.001074 Ry/Bohr/e siesta: 10 -118088.7543 -118088.7331 -118088.7331 0.0028 -4.1279 Dipole moment in unit cell = 0.0000 -0.0000 -3.8779 D Electric field for dipole correction = 0.000000 0.000000 0.001072 Ry/Bohr/e siesta: 11 -118088.7542 -118088.7345 -118088.7345 0.0024 -4.1267 Dipole moment in unit cell = 0.0000 -0.0000 -3.8788 D Electric field for dipole correction = 0.000000 0.000000 0.001072 Ry/Bohr/e siesta: 12 -118088.7541 -118088.7429 -118088.7429 0.0009 -4.1261 Dipole moment in unit cell = 0.0000 -0.0000 -3.8773 D Electric field for dipole correction = 0.000000 0.000000 0.001072 Ry/Bohr/e siesta: 13 -118088.7541 -118088.7472 -118088.7472 0.0003 -4.1257 Dipole moment in unit cell = 0.0000 -0.0000 -3.8749 D Electric field for dipole correction = 0.000000 0.000000 0.001071 Ry/Bohr/e siesta: E_KS(eV) = -118088.7490 siesta: Atomic forces (eV/Ang): 1 0.883682 -0.538441 -0.390102 2 -0.751666 -0.480948 -0.080978 3 -0.660779 -1.346074 -0.112722 4 0.784322 0.621103 0.272801 5 -0.254399 2.164045 -0.324766 6 -0.740465 1.248288 0.165502 7 -1.027505 0.425662 0.233127 8 2.136910 -1.353957 -0.760804 9 -0.555143 -0.169996 -0.324230 10 0.185235 -1.394949 0.237155 11 1.042389 0.052526 0.042594 12 0.028744 1.218325 -0.622660 13 -0.115350 0.174035 0.323079 14 -0.057623 -0.822001 0.280581 15 0.706596 0.379368 -0.294989 16 -0.063844 0.108847 0.264695 17 -0.143415 -0.366402 0.228197 18 0.169296 -0.037156 0.484458 19 -0.652951 0.100780 0.610711 20 0.293990 -0.167424 -0.046032 21 -0.689127 0.627193 -0.054662 22 -0.317452 -0.139931 0.152931 23 1.531417 0.275934 0.583821 24 -0.176225 -0.993573 -0.136988 25 -0.117050 -0.171319 0.266946 26 0.086894 -0.081942 0.415142 27 0.015510 -0.003751 -0.064370 28 0.015456 0.008264 0.254096 29 -0.004224 0.004976 -0.036469 30 0.030520 0.026154 0.381419 31 0.009762 0.034005 -0.202344 32 0.010472 -0.001217 -0.025904 33 -0.002647 -0.076923 -0.190770 34 -0.050853 0.032591 0.007186 35 -0.033499 -0.054808 -0.384106 36 0.046081 -0.022707 -0.175630 37 -0.066292 -0.068821 0.300538 38 0.047038 -0.013094 -0.132990 39 -0.147266 -0.069617 0.063282 40 0.099754 -0.073280 0.033242 41 0.203140 -0.056088 0.074886 42 -0.186022 -0.066980 -0.185886 43 0.009164 0.227766 -0.233032 44 -0.037277 0.026287 -0.256072 45 -0.005988 0.022472 -0.237382 46 0.068312 0.078857 0.012373 47 0.078192 0.107016 0.138626 48 -0.027526 -0.032671 -0.092613 49 -0.097282 -0.112462 0.460849 50 -0.040736 0.060777 0.143945 51 0.054971 0.013050 0.071819 52 0.105458 -0.078375 0.521562 53 0.043822 -0.028119 0.166017 54 -0.065670 0.016905 0.368704 55 -0.045077 0.050215 0.455462 56 -0.072691 -0.005764 0.465173 57 -0.042192 0.010021 0.441362 58 0.040234 -0.017684 0.473485 59 0.083593 0.017801 0.499483 60 0.026339 0.053370 0.192888 61 0.098867 -0.006417 -0.097123 62 0.020376 0.043246 -0.015786 63 -0.077662 0.017231 -0.144400 64 0.108682 0.065259 -0.129059 65 -0.012857 0.001668 -0.029138 66 -0.120762 0.025949 -0.090188 67 -0.054441 -0.079061 -0.228746 68 -0.068129 0.051267 -0.282413 69 -0.026628 -0.063866 -0.182403 70 0.025407 -0.067972 -0.148486 71 0.084569 0.030639 -0.293932 72 0.045359 -0.074076 -0.180633 73 -0.018987 0.012955 0.038750 74 -0.008259 -0.005208 0.010532 75 0.014229 0.007039 0.059622 76 -0.012254 -0.004303 0.063555 77 0.009404 0.005747 0.018033 78 0.025310 0.000153 0.033408 79 0.013347 0.008461 0.090416 80 0.014213 -0.009462 0.085152 81 0.002962 0.005695 0.059258 82 -0.000992 0.009252 0.051044 83 -0.013728 -0.009005 0.097913 84 -0.011710 0.007691 0.082313 85 0.005796 0.036194 0.061839 86 -0.006546 0.039997 0.069386 87 -0.015353 0.034708 0.059121 88 -0.012439 0.035935 0.039190 89 0.007436 0.029443 0.039665 90 0.015971 0.034719 0.066434 91 -0.009616 -0.011388 -0.135410 92 -0.012799 -0.017099 -0.135711 93 0.012709 -0.002900 -0.135548 94 0.009989 -0.026162 -0.139221 95 -0.004023 -0.016357 -0.155724 96 0.002274 -0.021138 -0.147240 97 0.003334 0.023652 0.172324 98 0.003307 0.021491 0.170735 99 -0.001110 0.023132 0.168166 100 0.001634 0.021279 0.164723 101 -0.001644 0.023134 0.173179 102 -0.003319 0.021512 0.170245 103 -0.000504 -0.021805 0.027404 104 -0.000008 -0.018598 0.026304 105 -0.000879 -0.020030 0.031341 106 -0.001302 -0.017881 0.028316 107 0.001852 -0.019443 0.028054 108 0.002518 -0.018395 0.027286 109 -0.000169 -0.168317 -0.175598 110 0.000420 -0.164655 -0.175642 111 -0.001958 -0.168596 -0.173193 112 -0.002538 -0.165112 -0.173498 113 0.001052 -0.167709 -0.175206 114 0.001192 -0.166332 -0.172171 115 -0.000754 0.067976 -0.205072 116 -0.000949 0.067614 -0.203655 117 0.001735 0.068228 -0.206658 118 0.000952 0.066456 -0.206904 119 -0.001287 0.065772 -0.208120 120 -0.001874 0.068088 -0.206212 121 -0.000139 0.066730 -0.340883 122 -0.000243 0.066581 -0.338938 123 -0.000519 0.067398 -0.335966 124 -0.000347 0.067484 -0.336061 125 0.000584 0.066011 -0.349252 126 0.000809 0.065155 -0.350830 127 -0.000035 -0.029823 -0.204964 128 0.000021 -0.030146 -0.207528 129 -0.000008 -0.030830 -0.209970 130 -0.000121 -0.030750 -0.209718 131 0.000058 -0.028859 -0.196663 132 0.000032 -0.028660 -0.195977 133 -0.134715 -0.357002 0.408104 134 -1.594692 -0.243558 0.232404 ---------------------------------------- Tot -0.110843 -1.529816 -0.653995 ---------------------------------------- Max 2.164045 Res 0.325817 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.164045 constrained Stress-tensor-Voigt (kbar): -20.88 -20.92 -10.32 0.54 -0.50 0.50 (Free)E + p*V (eV/cell) -118031.2625 Target enthalpy (eV/cell) -118088.7490 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.762 1.817 -0.021 1.750 1.713 1.763 -0.099 -0.082 -0.108 0.006 0.004 0.004 0.007 0.007 2 6.752 1.820 -0.022 1.750 1.701 1.764 -0.098 -0.081 -0.108 0.006 0.004 0.004 0.006 0.007 3 6.784 1.852 -0.032 1.665 1.894 1.673 -0.072 -0.143 -0.082 0.006 0.007 0.004 0.006 0.006 4 6.802 1.846 -0.034 1.672 1.913 1.675 -0.080 -0.145 -0.077 0.006 0.007 0.005 0.007 0.007 5 6.799 1.828 -0.032 1.813 1.716 1.762 -0.130 -0.087 -0.099 0.008 0.008 0.004 0.004 0.006 6 6.789 1.855 -0.035 1.678 1.884 1.670 -0.080 -0.139 -0.075 0.006 0.007 0.005 0.007 0.006 7 6.792 1.842 -0.030 1.695 1.936 1.625 -0.085 -0.149 -0.070 0.007 0.006 0.004 0.006 0.006 8 6.797 1.832 -0.032 1.765 1.695 1.815 -0.103 -0.081 -0.123 0.006 0.004 0.004 0.007 0.007 9 6.757 1.824 -0.022 1.744 1.699 1.761 -0.094 -0.079 -0.106 0.007 0.005 0.004 0.007 0.008 10 6.796 1.843 -0.031 1.678 1.937 1.643 -0.078 -0.148 -0.077 0.007 0.007 0.004 0.006 0.006 11 6.779 1.864 -0.037 1.676 1.857 1.675 -0.075 -0.135 -0.079 0.006 0.007 0.006 0.007 0.007 12 6.765 1.814 -0.020 1.764 1.713 1.757 -0.115 -0.083 -0.093 0.007 0.008 0.004 0.004 0.006 25 6.782 1.856 -0.038 1.767 1.696 1.771 -0.103 -0.095 -0.103 0.006 0.006 0.006 0.007 0.006 26 6.830 1.859 -0.046 1.783 1.748 1.769 -0.109 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 27 6.794 1.858 -0.040 1.756 1.753 1.738 -0.100 -0.106 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.813 1.858 -0.043 1.766 1.762 1.750 -0.103 -0.108 -0.101 0.007 0.008 0.006 0.007 0.006 29 6.829 1.859 -0.046 1.786 1.738 1.774 -0.110 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.790 1.857 -0.039 1.769 1.702 1.773 -0.103 -0.097 -0.104 0.006 0.007 0.006 0.007 0.006 31 6.822 1.859 -0.045 1.776 1.731 1.780 -0.107 -0.099 -0.107 0.007 0.008 0.006 0.008 0.007 32 6.825 1.859 -0.046 1.778 1.734 1.781 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.805 1.859 -0.042 1.748 1.778 1.735 -0.099 -0.111 -0.097 0.006 0.008 0.006 0.008 0.006 34 6.826 1.860 -0.046 1.780 1.736 1.779 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.829 1.860 -0.047 1.780 1.736 1.780 -0.109 -0.099 -0.108 0.007 0.008 0.006 0.008 0.007 36 6.807 1.859 -0.042 1.749 1.781 1.734 -0.100 -0.111 -0.096 0.006 0.008 0.006 0.008 0.006 49 6.821 1.855 -0.042 1.770 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.832 1.854 -0.043 1.773 1.759 1.772 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 51 6.832 1.854 -0.043 1.775 1.759 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.769 1.754 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.777 1.754 1.774 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.828 1.854 -0.042 1.773 1.754 1.772 -0.106 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 55 6.827 1.855 -0.043 1.769 1.753 1.773 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.823 1.855 -0.042 1.763 1.764 1.764 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 57 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 58 6.820 1.855 -0.042 1.762 1.762 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.822 1.855 -0.042 1.764 1.761 1.765 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.756 1.776 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 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 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 -0.042 1.767 1.748 1.770 -0.105 -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 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.819 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 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 11.221 0.442 0.189 1.972 1.984 1.974 1.982 1.977 0.006 0.006 0.009 0.007 0.007 0.204 0.235 0.227 14 11.181 0.340 0.264 1.981 1.974 1.969 1.981 1.971 0.005 0.007 0.008 0.005 0.004 0.229 0.229 0.213 15 11.188 0.359 0.237 1.969 1.980 1.974 1.982 1.968 0.006 0.006 0.008 0.004 0.006 0.234 0.240 0.215 16 11.196 0.392 0.216 1.973 1.981 1.976 1.983 1.971 0.006 0.006 0.008 0.004 0.006 0.230 0.233 0.209 17 11.170 0.310 0.287 1.982 1.972 1.968 1.980 1.968 0.005 0.007 0.008 0.006 0.003 0.229 0.231 0.213 18 11.217 0.449 0.185 1.971 1.983 1.974 1.983 1.979 0.006 0.006 0.009 0.007 0.007 0.207 0.232 0.220 19 11.182 0.331 0.274 1.974 1.979 1.968 1.975 1.977 0.004 0.006 0.008 0.007 0.005 0.221 0.231 0.224 20 11.170 0.314 0.285 1.972 1.978 1.968 1.974 1.977 0.004 0.006 0.008 0.007 0.005 0.217 0.231 0.223 21 11.164 0.318 0.243 1.971 1.978 1.973 1.980 1.971 0.006 0.005 0.007 0.004 0.006 0.233 0.235 0.235 22 11.164 0.316 0.280 1.972 1.979 1.968 1.975 1.977 0.004 0.006 0.008 0.007 0.005 0.217 0.229 0.219 23 11.165 0.323 0.275 1.976 1.979 1.966 1.975 1.977 0.004 0.006 0.008 0.008 0.005 0.213 0.224 0.225 24 11.160 0.318 0.243 1.969 1.981 1.972 1.979 1.972 0.006 0.004 0.007 0.004 0.007 0.233 0.235 0.232 37 11.211 0.405 0.200 1.978 1.980 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.234 0.227 0.229 38 11.168 0.334 0.234 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.230 0.232 39 11.177 0.341 0.233 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.234 40 11.205 0.396 0.204 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.234 0.228 0.227 41 11.178 0.346 0.229 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.231 0.230 42 11.178 0.350 0.227 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.231 0.230 43 11.190 0.361 0.223 1.977 1.979 1.973 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.230 0.231 0.231 44 11.184 0.352 0.229 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.229 0.233 45 11.189 0.356 0.228 1.977 1.980 1.975 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.230 0.234 46 11.176 0.342 0.232 1.977 1.979 1.973 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.229 0.230 0.231 47 11.200 0.380 0.214 1.977 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.232 0.228 0.231 48 11.194 0.371 0.218 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 61 11.167 0.323 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.230 0.231 62 11.172 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.233 63 11.169 0.324 0.241 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.232 64 11.166 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.232 65 11.172 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 0.231 0.232 66 11.166 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 67 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.228 68 11.176 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.232 0.229 69 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.228 70 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.228 71 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.232 0.229 72 11.169 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 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 0.232 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.047 0.481 0.038 0.220 0.239 0.223 0.101 0.073 0.103 0.142 0.105 0.081 0.101 0.140 134 1.971 0.474 0.039 0.224 0.224 0.230 0.091 0.069 0.093 0.131 0.091 0.083 0.092 0.131 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 319 MB siesta: ============================== Begin CG move = 14 ============================== outcoor: Atomic coordinates (fractional): 0.46184953 0.42899104 0.38404537 1 1 O 0.50871130 0.92975470 0.38371070 1 2 O 0.99032766 0.17246676 0.37820184 1 3 O 0.98057000 0.66735340 0.37641432 1 4 O 0.65031932 0.14293840 0.38469375 1 5 O 0.65309787 0.66229039 0.37723197 1 6 O 0.81887480 0.41465135 0.37768288 1 7 O 0.79244094 0.93615383 0.38255330 1 8 O 0.17459712 0.43040884 0.38402484 1 9 O 0.15144633 0.92027312 0.37677361 1 10 O 0.31323752 0.16871650 0.37924174 1 11 O 0.31879444 0.64571267 0.38518018 1 12 O 0.65381870 0.33356061 0.36819819 2 13 Zn 0.65269023 0.82309378 0.36237353 2 14 Zn 0.97827400 0.33133852 0.36851761 2 15 Zn 0.99058383 0.83141884 0.36591109 2 16 Zn 0.31601852 0.32057002 0.36248567 2 17 Zn 0.31229134 0.83053068 0.36768485 2 18 Zn 0.47306483 0.09559566 0.36308855 2 19 Zn 0.49536600 0.59063162 0.36206240 2 20 Zn 0.15181892 0.08344649 0.36742612 2 21 Zn 0.13899439 0.59093012 0.36207169 2 22 Zn 0.82409839 0.10209253 0.36206859 2 23 Zn 0.81861930 0.58350431 0.36736976 2 24 Zn 0.64760892 0.32795056 0.32536574 1 25 O 0.65014249 0.83073996 0.32154893 1 26 O 0.98633715 0.33063923 0.32427543 1 27 O 0.98275753 0.83035560 0.32303249 1 28 O 0.31843350 0.33046384 0.32215658 1 29 O 0.32070081 0.82636206 0.32513202 1 30 O 0.48559070 0.08018539 0.32293163 1 31 O 0.48217131 0.57996741 0.32176586 1 32 O 0.15192197 0.08082521 0.32332367 1 33 O 0.15411994 0.58005341 0.32176834 1 34 O 0.81584466 0.08136974 0.32220153 1 35 O 0.81685805 0.57948803 0.32319480 1 36 O 0.81864905 0.41258169 0.30952892 2 37 Zn 0.81869089 0.91276028 0.30877617 2 38 Zn 0.14956199 0.41186028 0.30853182 2 39 Zn 0.15116751 0.91360187 0.30974609 2 40 Zn 0.48505166 0.41209105 0.30848011 2 41 Zn 0.48303471 0.91277169 0.30906428 2 42 Zn 0.65026139 0.16337041 0.30775031 2 43 Zn 0.65402557 0.66172340 0.30849337 2 44 Zn 0.31583390 0.16163651 0.30845649 2 45 Zn 0.31749679 0.66413648 0.30721740 2 46 Zn 0.98695765 0.16385818 0.30868873 2 47 Zn 0.98167816 0.66294596 0.30887979 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31840063 0.50129740 0.39642323 4 133 Al 0.65605076 0.00217437 0.39850362 4 134 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 -2.1003 D Electric field for dipole correction = 0.000000 0.000000 0.000581 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118088.8724 -118088.7355 -118088.7355 0.0737 -4.1916 Dipole moment in unit cell = 0.0000 -0.0000 -8.9703 D Electric field for dipole correction = 0.000000 0.000000 0.002479 Ry/Bohr/e siesta: 2 -118089.4016 -118088.5752 -118088.5752 0.1111 -3.8541 Dipole moment in unit cell = 0.0000 -0.0000 -3.7002 D Electric field for dipole correction = 0.000000 0.000000 0.001023 Ry/Bohr/e siesta: 3 -118088.8111 -118088.7467 -118088.7488 0.0309 -4.1297 Dipole moment in unit cell = 0.0000 -0.0000 -3.7356 D Electric field for dipole correction = 0.000000 0.000000 0.001033 Ry/Bohr/e siesta: 4 -118088.8106 -118088.7476 -118088.7476 0.0291 -4.1283 Dipole moment in unit cell = 0.0000 -0.0000 -3.6934 D Electric field for dipole correction = 0.000000 0.000000 0.001021 Ry/Bohr/e siesta: 5 -118088.8086 -118088.7767 -118088.7767 0.0097 -4.1831 Dipole moment in unit cell = 0.0000 -0.0000 -3.6172 D Electric field for dipole correction = 0.000000 0.000000 0.001000 Ry/Bohr/e siesta: 6 -118088.8084 -118088.7804 -118088.7804 0.0088 -4.1860 Dipole moment in unit cell = 0.0000 -0.0000 -3.5901 D Electric field for dipole correction = 0.000000 0.000000 0.000992 Ry/Bohr/e siesta: 7 -118088.8062 -118088.7978 -118088.7978 0.0027 -4.1608 Dipole moment in unit cell = 0.0000 -0.0000 -3.6188 D Electric field for dipole correction = 0.000000 0.000000 0.001000 Ry/Bohr/e siesta: 8 -118088.8059 -118088.7982 -118088.7982 0.0026 -4.1606 Dipole moment in unit cell = 0.0000 -0.0000 -3.6069 D Electric field for dipole correction = 0.000000 0.000000 0.000997 Ry/Bohr/e siesta: 9 -118088.8057 -118088.8017 -118088.8017 0.0011 -4.1612 Dipole moment in unit cell = 0.0000 -0.0000 -3.6081 D Electric field for dipole correction = 0.000000 0.000000 0.000997 Ry/Bohr/e siesta: 10 -118088.8056 -118088.8020 -118088.8020 0.0009 -4.1613 Dipole moment in unit cell = 0.0000 -0.0000 -3.6022 D Electric field for dipole correction = 0.000000 0.000000 0.000996 Ry/Bohr/e siesta: 11 -118088.8056 -118088.8035 -118088.8035 0.0004 -4.1626 Dipole moment in unit cell = 0.0000 -0.0000 -3.6012 D Electric field for dipole correction = 0.000000 0.000000 0.000995 Ry/Bohr/e siesta: E_KS(eV) = -118088.8045 siesta: Atomic forces (eV/Ang): 1 1.154547 -0.678043 -0.390484 2 -0.392240 -0.228564 0.149789 3 -0.617553 -1.179216 0.079664 4 0.573991 0.507424 0.275925 5 -0.206395 2.029133 -0.176898 6 -0.564849 1.007296 0.203496 7 -0.929617 0.368576 0.358592 8 1.449133 -0.928267 -0.327285 9 -0.838640 -0.358929 -0.332044 10 0.162971 -1.127443 0.233087 11 0.865725 0.011901 0.100565 12 0.031973 1.450470 -0.619628 13 -0.352293 0.143444 0.222435 14 -0.053814 -0.600050 0.409174 15 0.774828 0.421693 -0.358021 16 -0.118362 0.106128 0.268201 17 -0.140092 -0.260561 0.231958 18 0.222561 -0.067866 0.526019 19 -0.530957 -0.060005 0.613001 20 0.217633 -0.188569 -0.007497 21 -0.376823 0.475189 -0.074815 22 -0.263317 -0.156784 0.163501 23 1.331448 0.124932 0.446031 24 -0.113778 -0.755888 -0.128433 25 -0.108759 -0.168104 0.356550 26 0.062305 -0.062302 0.255414 27 -0.002059 -0.010586 0.004536 28 0.012298 0.012132 0.230555 29 0.010471 -0.000684 -0.084312 30 0.047937 0.017481 0.362388 31 0.025471 0.017333 -0.270862 32 0.010299 0.004334 -0.078081 33 0.007797 -0.070070 -0.167831 34 -0.032553 0.038105 -0.048680 35 -0.046667 -0.038921 -0.301712 36 0.022163 -0.012152 -0.155099 37 -0.048288 -0.100829 0.261470 38 0.064965 0.008839 -0.130519 39 -0.148986 -0.076650 0.067235 40 0.086371 -0.072878 0.029125 41 0.186264 -0.058068 0.070607 42 -0.185658 -0.084705 -0.183484 43 0.033406 0.219616 -0.259507 44 -0.036422 -0.009795 -0.255366 45 -0.034632 0.051789 -0.238110 46 0.055937 0.064884 0.016285 47 0.077401 0.115960 0.106627 48 -0.013404 -0.026640 -0.088080 49 -0.095566 -0.109198 0.456673 50 -0.045759 0.056836 0.154028 51 0.056576 0.014124 0.074418 52 0.106510 -0.076068 0.519083 53 0.040481 -0.026144 0.169557 54 -0.061653 0.017400 0.390071 55 -0.049184 0.046792 0.471458 56 -0.072447 -0.003849 0.483404 57 -0.039848 0.010259 0.441610 58 0.039226 -0.019859 0.475925 59 0.084878 0.015769 0.516576 60 0.027427 0.050872 0.196266 61 0.098028 -0.003935 -0.092657 62 0.021282 0.042632 -0.016101 63 -0.075201 0.021050 -0.146358 64 0.108707 0.065108 -0.129497 65 -0.014399 0.002687 -0.027664 66 -0.121720 0.026633 -0.090430 67 -0.054406 -0.080520 -0.229096 68 -0.070489 0.051407 -0.280806 69 -0.027779 -0.066537 -0.180051 70 0.025729 -0.067484 -0.145919 71 0.085692 0.026895 -0.290157 72 0.047418 -0.073479 -0.184912 73 -0.018900 0.012593 0.037575 74 -0.008592 -0.005007 0.010382 75 0.013750 0.006390 0.058884 76 -0.012124 -0.004153 0.063954 77 0.009745 0.005662 0.017060 78 0.025516 0.000138 0.033514 79 0.013323 0.008699 0.090633 80 0.014650 -0.009656 0.085784 81 0.003129 0.006199 0.058871 82 -0.000924 0.009094 0.050889 83 -0.013893 -0.008367 0.097572 84 -0.012199 0.007364 0.082488 85 0.005667 0.035975 0.062274 86 -0.006665 0.040100 0.069340 87 -0.015437 0.034348 0.059158 88 -0.012571 0.035860 0.038882 89 0.007649 0.029208 0.040329 90 0.016224 0.034726 0.066049 91 -0.009866 -0.011581 -0.135657 92 -0.013074 -0.016594 -0.135732 93 0.012739 -0.003113 -0.135605 94 0.010133 -0.025597 -0.139196 95 -0.003800 -0.016695 -0.155980 96 0.002401 -0.020657 -0.147655 97 0.003346 0.023732 0.172337 98 0.003331 0.021503 0.171049 99 -0.001080 0.023189 0.168066 100 0.001677 0.021263 0.164899 101 -0.001716 0.023184 0.173126 102 -0.003396 0.021519 0.170466 103 -0.000513 -0.021734 0.027425 104 -0.000027 -0.018751 0.026341 105 -0.000935 -0.019942 0.031525 106 -0.001336 -0.017991 0.028430 107 0.001901 -0.019361 0.028175 108 0.002588 -0.018517 0.027395 109 -0.000138 -0.168225 -0.175528 110 0.000462 -0.164645 -0.175724 111 -0.002003 -0.168492 -0.173101 112 -0.002591 -0.165126 -0.173546 113 0.001069 -0.167628 -0.175090 114 0.001202 -0.166362 -0.172208 115 -0.000788 0.067866 -0.204987 116 -0.000984 0.067672 -0.203591 117 0.001789 0.068119 -0.206587 118 0.000988 0.066521 -0.206872 119 -0.001310 0.065668 -0.208102 120 -0.001874 0.068170 -0.206216 121 -0.000140 0.066720 -0.341081 122 -0.000262 0.066508 -0.339088 123 -0.000525 0.067374 -0.336176 124 -0.000352 0.067415 -0.336233 125 0.000603 0.065998 -0.349453 126 0.000828 0.065076 -0.350988 127 -0.000037 -0.029796 -0.204786 128 0.000020 -0.030130 -0.207342 129 -0.000009 -0.030806 -0.209793 130 -0.000121 -0.030736 -0.209533 131 0.000060 -0.028834 -0.196484 132 0.000034 -0.028644 -0.195791 133 -0.092721 -0.297777 0.386436 134 -1.236164 -0.761398 -0.705998 ---------------------------------------- Tot 0.022998 -1.536991 -0.613911 ---------------------------------------- Max 2.029133 Res 0.292673 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.029133 constrained Stress-tensor-Voigt (kbar): -20.75 -20.95 -10.19 0.52 -0.39 0.41 (Free)E + p*V (eV/cell) -118031.5693 Target enthalpy (eV/cell) -118088.8045 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.768 1.818 -0.023 1.754 1.713 1.772 -0.100 -0.083 -0.111 0.006 0.004 0.004 0.007 0.007 2 6.738 1.820 -0.020 1.746 1.692 1.753 -0.097 -0.080 -0.103 0.006 0.004 0.004 0.006 0.007 3 6.792 1.850 -0.033 1.669 1.900 1.675 -0.073 -0.144 -0.082 0.006 0.007 0.005 0.006 0.007 4 6.802 1.846 -0.034 1.671 1.915 1.676 -0.080 -0.145 -0.078 0.006 0.007 0.005 0.007 0.007 5 6.797 1.828 -0.032 1.812 1.711 1.763 -0.129 -0.086 -0.099 0.008 0.008 0.004 0.004 0.006 6 6.792 1.855 -0.035 1.678 1.886 1.672 -0.080 -0.140 -0.076 0.006 0.007 0.005 0.007 0.007 7 6.798 1.840 -0.031 1.696 1.940 1.629 -0.085 -0.150 -0.070 0.007 0.006 0.004 0.006 0.006 8 6.778 1.829 -0.029 1.761 1.684 1.801 -0.101 -0.079 -0.117 0.006 0.004 0.004 0.007 0.007 9 6.765 1.825 -0.024 1.750 1.698 1.771 -0.096 -0.079 -0.110 0.007 0.005 0.004 0.007 0.008 10 6.796 1.843 -0.032 1.679 1.938 1.644 -0.079 -0.148 -0.077 0.007 0.007 0.004 0.006 0.006 11 6.782 1.863 -0.037 1.678 1.861 1.675 -0.075 -0.136 -0.079 0.006 0.007 0.006 0.007 0.007 12 6.770 1.815 -0.021 1.774 1.712 1.759 -0.118 -0.084 -0.094 0.007 0.008 0.004 0.004 0.006 25 6.782 1.856 -0.038 1.768 1.696 1.770 -0.103 -0.095 -0.103 0.006 0.006 0.006 0.007 0.006 26 6.832 1.859 -0.047 1.784 1.749 1.770 -0.109 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 27 6.794 1.858 -0.040 1.756 1.753 1.738 -0.100 -0.106 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.814 1.858 -0.043 1.765 1.763 1.750 -0.103 -0.108 -0.101 0.007 0.008 0.006 0.007 0.006 29 6.829 1.859 -0.046 1.786 1.738 1.774 -0.110 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.791 1.857 -0.039 1.769 1.704 1.773 -0.103 -0.097 -0.104 0.006 0.007 0.006 0.007 0.006 31 6.823 1.859 -0.046 1.777 1.732 1.780 -0.107 -0.099 -0.107 0.007 0.008 0.006 0.008 0.007 32 6.826 1.859 -0.046 1.778 1.734 1.782 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.805 1.859 -0.042 1.748 1.778 1.735 -0.099 -0.111 -0.097 0.006 0.008 0.006 0.008 0.006 34 6.827 1.860 -0.046 1.779 1.736 1.779 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.828 1.860 -0.046 1.779 1.737 1.778 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 36 6.808 1.859 -0.042 1.749 1.781 1.734 -0.100 -0.112 -0.096 0.006 0.008 0.006 0.008 0.006 49 6.821 1.855 -0.042 1.770 1.754 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.831 1.854 -0.043 1.773 1.759 1.772 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 51 6.832 1.854 -0.043 1.775 1.759 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.769 1.754 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.777 1.754 1.774 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.828 1.854 -0.042 1.773 1.753 1.772 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.826 1.855 -0.043 1.769 1.753 1.773 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.822 1.855 -0.042 1.763 1.764 1.764 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 57 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 58 6.820 1.855 -0.042 1.762 1.762 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.822 1.855 -0.042 1.764 1.761 1.765 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.756 1.776 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 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 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 -0.042 1.767 1.747 1.770 -0.105 -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 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.819 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 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 11.221 0.443 0.189 1.972 1.984 1.974 1.982 1.977 0.006 0.006 0.009 0.007 0.007 0.204 0.235 0.226 14 11.177 0.336 0.265 1.981 1.974 1.969 1.981 1.970 0.005 0.007 0.008 0.005 0.004 0.230 0.228 0.213 15 11.186 0.359 0.237 1.969 1.980 1.974 1.982 1.968 0.006 0.006 0.007 0.004 0.006 0.233 0.240 0.214 16 11.196 0.391 0.217 1.973 1.981 1.976 1.983 1.971 0.006 0.006 0.008 0.004 0.006 0.231 0.234 0.210 17 11.167 0.308 0.287 1.982 1.972 1.967 1.980 1.968 0.005 0.007 0.008 0.006 0.003 0.229 0.231 0.213 18 11.218 0.449 0.185 1.971 1.983 1.974 1.983 1.979 0.006 0.006 0.009 0.007 0.007 0.206 0.232 0.221 19 11.178 0.327 0.275 1.974 1.979 1.968 1.975 1.977 0.004 0.006 0.008 0.007 0.005 0.221 0.230 0.223 20 11.168 0.313 0.285 1.972 1.979 1.967 1.974 1.977 0.004 0.006 0.008 0.007 0.005 0.217 0.231 0.223 21 11.162 0.318 0.242 1.970 1.979 1.973 1.980 1.971 0.006 0.005 0.007 0.004 0.006 0.232 0.235 0.234 22 11.163 0.315 0.280 1.972 1.979 1.968 1.975 1.977 0.004 0.006 0.008 0.007 0.005 0.217 0.229 0.219 23 11.162 0.319 0.276 1.976 1.979 1.967 1.975 1.977 0.004 0.006 0.008 0.008 0.005 0.215 0.226 0.224 24 11.161 0.319 0.241 1.969 1.981 1.973 1.980 1.972 0.006 0.004 0.007 0.004 0.007 0.232 0.234 0.232 37 11.210 0.402 0.201 1.978 1.980 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.234 0.227 0.229 38 11.168 0.334 0.234 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.230 0.232 39 11.176 0.340 0.233 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.233 40 11.204 0.395 0.205 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.234 0.227 0.227 41 11.177 0.346 0.229 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.231 0.230 42 11.179 0.351 0.226 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.230 0.230 43 11.190 0.361 0.223 1.977 1.980 1.974 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.230 0.231 0.231 44 11.185 0.353 0.229 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.227 0.229 0.233 45 11.189 0.356 0.227 1.977 1.980 1.975 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.230 0.234 46 11.176 0.343 0.232 1.977 1.979 1.973 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.229 0.230 0.231 47 11.200 0.378 0.215 1.977 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.232 0.228 0.231 48 11.194 0.371 0.218 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.231 61 11.167 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.230 0.232 62 11.172 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 0.231 0.233 63 11.169 0.324 0.241 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.232 64 11.166 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.232 65 11.172 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 0.231 0.232 66 11.166 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 67 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.228 68 11.176 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.232 0.229 69 11.174 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.228 70 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.228 71 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.232 0.229 72 11.170 0.338 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 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 0.232 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.029 0.473 0.039 0.222 0.238 0.225 0.098 0.072 0.100 0.140 0.103 0.081 0.099 0.139 134 2.001 0.520 0.036 0.228 0.225 0.235 0.090 0.064 0.095 0.127 0.086 0.081 0.086 0.127 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 3. Mean atomic displacement = 0.0466 * Maximum dynamic memory allocated = 321 MB siesta: ============================== Begin CG move = 15 ============================== outcoor: Atomic coordinates (fractional): 0.46938347 0.42520602 0.38375007 1 1 O 0.50785970 0.92934863 0.38418661 1 2 O 0.98777292 0.16782155 0.37852480 1 3 O 0.98281301 0.66941258 0.37677090 1 4 O 0.64933542 0.15182049 0.38476639 1 5 O 0.65069314 0.66587078 0.37759033 1 6 O 0.81431661 0.41611582 0.37820624 1 7 O 0.79870199 0.93286537 0.38259931 1 8 O 0.16868719 0.42802649 0.38378267 1 9 O 0.15220530 0.91577160 0.37707794 1 10 O 0.31691407 0.16866095 0.37948856 1 11 O 0.31903386 0.65346392 0.38462860 1 12 O 0.65075825 0.33341025 0.36842034 2 13 Zn 0.65252721 0.82131598 0.36290366 2 14 Zn 0.98308007 0.33370048 0.36810472 2 15 Zn 0.98951403 0.83188847 0.36624359 2 16 Zn 0.31513252 0.31949089 0.36273248 2 17 Zn 0.31406715 0.83008994 0.36833434 2 18 Zn 0.47044822 0.09455390 0.36368819 2 19 Zn 0.49653452 0.58965946 0.36205820 2 20 Zn 0.15133709 0.08441203 0.36727149 2 21 Zn 0.13742247 0.59011939 0.36223414 2 22 Zn 0.82939390 0.10156699 0.36238508 2 23 Zn 0.81821036 0.58188254 0.36716647 2 24 Zn 0.64694307 0.32707778 0.32590831 1 25 O 0.65038469 0.83055715 0.32161610 1 26 O 0.98625753 0.33057505 0.32437235 1 27 O 0.98276919 0.83043787 0.32328428 1 28 O 0.31858610 0.33046735 0.32200404 1 29 O 0.32115607 0.82636542 0.32556337 1 30 O 0.48582486 0.08015952 0.32250449 1 31 O 0.48220374 0.58001061 0.32161535 1 32 O 0.15206730 0.08048846 0.32313887 1 33 O 0.15406739 0.58026571 0.32165093 1 34 O 0.81547421 0.08121016 0.32192382 1 35 O 0.81684945 0.57952556 0.32302469 1 36 O 0.81847710 0.41192544 0.30980178 2 37 Zn 0.81921156 0.91295826 0.30861730 2 38 Zn 0.14866359 0.41144668 0.30859929 2 39 Zn 0.15157955 0.91326161 0.30977659 2 40 Zn 0.48608441 0.41175054 0.30854781 2 41 Zn 0.48190402 0.91230852 0.30883655 2 42 Zn 0.65060423 0.16448211 0.30741678 2 43 Zn 0.65385980 0.66146044 0.30817706 2 44 Zn 0.31540677 0.16202421 0.30815756 2 45 Zn 0.31775831 0.66440980 0.30722883 2 46 Zn 0.98741377 0.16455260 0.30877945 2 47 Zn 0.98164871 0.66284398 0.30877540 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31812341 0.50009197 0.39643743 4 133 Al 0.64973243 -0.00219953 0.39673192 4 134 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 -3.8989 D Electric field for dipole correction = 0.000000 0.000000 0.001078 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.6074 -118088.3352 -118088.3352 0.2052 -4.2405 Dipole moment in unit cell = 0.0000 -0.0000 -3.7594 D Electric field for dipole correction = 0.000000 0.000000 0.001039 Ry/Bohr/e siesta: 2 -118090.3504 -118088.8841 -118088.8841 0.1449 -4.1312 Dipole moment in unit cell = 0.0000 -0.0000 -3.8318 D Electric field for dipole correction = 0.000000 0.000000 0.001059 Ry/Bohr/e siesta: 3 -118089.4407 -118088.8018 -118088.8018 0.0535 -4.2023 Dipole moment in unit cell = 0.0000 -0.0000 -3.8425 D Electric field for dipole correction = 0.000000 0.000000 0.001062 Ry/Bohr/e siesta: 4 -118089.4192 -118088.8151 -118088.8151 0.0552 -4.2036 Dipole moment in unit cell = 0.0000 -0.0000 -3.9755 D Electric field for dipole correction = 0.000000 0.000000 0.001099 Ry/Bohr/e siesta: 5 -118089.3599 -118089.1180 -118089.1180 0.0218 -4.1931 Dipole moment in unit cell = 0.0000 -0.0000 -3.8787 D Electric field for dipole correction = 0.000000 0.000000 0.001072 Ry/Bohr/e siesta: 6 -118089.3507 -118089.1591 -118089.1591 0.0175 -4.1999 Dipole moment in unit cell = 0.0000 -0.0000 -3.6257 D Electric field for dipole correction = 0.000000 0.000000 0.001002 Ry/Bohr/e siesta: 7 -118089.3416 -118089.2578 -118089.2578 0.0040 -4.2170 Dipole moment in unit cell = 0.0000 -0.0000 -3.7943 D Electric field for dipole correction = 0.000000 0.000000 0.001049 Ry/Bohr/e siesta: 8 -118089.3384 -118089.2813 -118089.2813 0.0024 -4.2066 Dipole moment in unit cell = 0.0000 -0.0000 -3.8301 D Electric field for dipole correction = 0.000000 0.000000 0.001059 Ry/Bohr/e siesta: 9 -118089.3379 -118089.2918 -118089.2918 0.0020 -4.2040 Dipole moment in unit cell = 0.0000 -0.0000 -3.8094 D Electric field for dipole correction = 0.000000 0.000000 0.001053 Ry/Bohr/e siesta: 10 -118089.3378 -118089.3126 -118089.3126 0.0018 -4.2111 Dipole moment in unit cell = 0.0000 -0.0000 -3.8128 D Electric field for dipole correction = 0.000000 0.000000 0.001054 Ry/Bohr/e siesta: 11 -118089.3378 -118089.3136 -118089.3136 0.0018 -4.2109 Dipole moment in unit cell = 0.0000 -0.0000 -3.8244 D Electric field for dipole correction = 0.000000 0.000000 0.001057 Ry/Bohr/e siesta: 12 -118089.3377 -118089.3257 -118089.3257 0.0004 -4.2096 Dipole moment in unit cell = 0.0000 -0.0000 -3.8185 D Electric field for dipole correction = 0.000000 0.000000 0.001055 Ry/Bohr/e siesta: E_KS(eV) = -118089.3287 siesta: Atomic forces (eV/Ang): 1 -0.750145 0.282877 0.140838 2 -1.518890 -0.846365 -0.412713 3 0.115934 0.494381 0.116848 4 -0.157116 -0.178563 0.253278 5 -0.062271 -0.524080 0.041196 6 -0.038172 0.036453 0.338314 7 0.234808 -0.252942 0.049401 8 -0.084529 -0.185008 0.007426 9 0.503401 0.248465 0.045977 10 0.176394 0.107365 0.150260 11 -0.173985 -0.033147 0.363069 12 0.061774 -1.034779 -0.010571 13 0.012565 -0.086913 0.330850 14 0.202999 -0.361572 -0.324891 15 -0.116836 0.080188 0.156870 16 -0.281909 0.279095 0.119342 17 0.030793 -0.059547 -0.126906 18 0.304187 -0.121658 0.168011 19 0.163516 0.024751 -0.519284 20 0.112340 -0.105061 -0.141650 21 -0.025919 -0.217267 0.175603 22 -0.162866 0.057845 -0.102360 23 -0.027134 -0.259492 0.098773 24 -0.020160 -0.218633 0.157605 25 -0.033962 -0.021660 0.032425 26 -0.008912 -0.054641 0.365209 27 0.020164 -0.004566 0.153585 28 0.024605 -0.020846 0.119403 29 -0.087679 0.016569 0.209089 30 0.042005 -0.002918 0.245245 31 -0.087540 0.057451 0.174359 32 0.056485 -0.056224 0.061535 33 0.009488 0.033245 -0.020818 34 -0.056955 -0.076120 0.114143 35 0.051261 0.096350 -0.015561 36 0.005793 -0.061612 -0.063099 37 -0.236837 0.011977 0.132710 38 -0.034841 -0.080094 0.036141 39 0.054264 0.109643 -0.019939 40 0.037289 -0.180709 0.099237 41 0.123436 -0.016954 0.070623 42 0.002545 -0.026363 0.040657 43 -0.026020 0.065616 0.083645 44 -0.038572 0.145627 -0.233296 45 0.116872 -0.084633 -0.224806 46 0.000816 0.145081 0.079613 47 -0.054340 -0.092825 0.021648 48 0.019015 0.127710 -0.013742 49 -0.087257 -0.124363 0.568285 50 -0.041987 0.044662 0.046544 51 0.037910 -0.003970 0.118544 52 0.113568 -0.075276 0.523978 53 0.048523 -0.034847 0.190641 54 -0.068911 0.002840 0.266905 55 -0.047810 0.077811 0.317840 56 -0.071056 -0.009105 0.393139 57 -0.022918 0.039203 0.471961 58 0.033799 -0.023321 0.446223 59 0.070046 0.031062 0.415644 60 0.029272 0.054584 0.191438 61 0.101663 -0.015785 -0.077349 62 0.029522 0.035052 -0.021704 63 -0.068125 0.007835 -0.134080 64 0.093171 0.055686 -0.131510 65 -0.025080 -0.007920 -0.033284 66 -0.114867 0.029460 -0.083231 67 -0.048489 -0.068708 -0.226743 68 -0.071078 0.051933 -0.287819 69 -0.031368 -0.067795 -0.200661 70 0.022253 -0.057785 -0.143080 71 0.083585 0.032821 -0.304143 72 0.050930 -0.053430 -0.176932 73 -0.018787 0.014588 0.037127 74 -0.009445 -0.005257 0.014815 75 0.013055 0.008719 0.061607 76 -0.010829 -0.004162 0.065372 77 0.010409 0.007188 0.018256 78 0.025035 -0.001613 0.035425 79 0.012630 0.008590 0.093002 80 0.014005 -0.009925 0.080952 81 0.003156 0.007423 0.058012 82 0.000053 0.007463 0.047789 83 -0.013284 -0.007433 0.095787 84 -0.012465 0.004778 0.080884 85 0.005076 0.035677 0.062392 86 -0.005848 0.042569 0.068522 87 -0.015781 0.033595 0.057060 88 -0.012469 0.038484 0.039540 89 0.008603 0.029470 0.039777 90 0.015303 0.036679 0.063347 91 -0.010607 -0.011764 -0.136600 92 -0.012632 -0.018394 -0.134743 93 0.012411 -0.004702 -0.136275 94 0.010630 -0.026244 -0.137364 95 -0.002730 -0.016796 -0.155966 96 0.001477 -0.022572 -0.146402 97 0.003420 0.024069 0.172767 98 0.003331 0.020889 0.170923 99 -0.000941 0.023443 0.167991 100 0.001514 0.020654 0.165191 101 -0.001911 0.023310 0.173185 102 -0.003198 0.021041 0.170684 103 -0.000466 -0.021585 0.027644 104 -0.000125 -0.018697 0.025977 105 -0.001065 -0.020035 0.031846 106 -0.001220 -0.017727 0.028076 107 0.001980 -0.019456 0.028523 108 0.002538 -0.018266 0.026714 109 -0.000055 -0.168534 -0.175706 110 0.000337 -0.164441 -0.175871 111 -0.002185 -0.168913 -0.173217 112 -0.002452 -0.164908 -0.173754 113 0.001166 -0.167879 -0.175053 114 0.001193 -0.166253 -0.172602 115 -0.000815 0.067668 -0.205016 116 -0.000884 0.068070 -0.203449 117 0.001831 0.067991 -0.206602 118 0.000993 0.066820 -0.206778 119 -0.001326 0.065602 -0.208330 120 -0.001980 0.068422 -0.205927 121 -0.000166 0.066830 -0.340696 122 -0.000221 0.066502 -0.338717 123 -0.000555 0.067512 -0.335815 124 -0.000346 0.067382 -0.335854 125 0.000644 0.066159 -0.349093 126 0.000784 0.065041 -0.350644 127 -0.000038 -0.029858 -0.205203 128 0.000026 -0.030191 -0.207768 129 -0.000019 -0.030864 -0.210210 130 -0.000115 -0.030800 -0.209959 131 0.000072 -0.028886 -0.196905 132 0.000021 -0.028715 -0.196214 133 0.309398 0.430167 -0.712309 134 1.480374 1.572145 -0.354039 ---------------------------------------- Tot 0.208965 -1.133784 -0.609995 ---------------------------------------- Max 1.572145 Res 0.213320 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.572145 constrained Stress-tensor-Voigt (kbar): -19.36 -18.43 -9.55 -0.29 -0.87 -0.35 (Free)E + p*V (eV/cell) -118037.1244 Target enthalpy (eV/cell) -118089.3287 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.725 1.815 -0.015 1.736 1.710 1.715 -0.092 -0.080 -0.092 0.006 0.004 0.004 0.006 0.007 2 6.781 1.824 -0.026 1.755 1.710 1.784 -0.101 -0.081 -0.115 0.007 0.004 0.004 0.007 0.008 3 6.791 1.853 -0.034 1.679 1.891 1.669 -0.081 -0.142 -0.076 0.006 0.007 0.005 0.007 0.006 4 6.799 1.848 -0.034 1.669 1.910 1.678 -0.078 -0.145 -0.080 0.006 0.007 0.005 0.006 0.007 5 6.735 1.816 -0.018 1.711 1.719 1.753 -0.096 -0.085 -0.094 0.007 0.007 0.004 0.004 0.006 6 6.793 1.857 -0.036 1.669 1.883 1.683 -0.075 -0.139 -0.081 0.006 0.007 0.005 0.007 0.007 7 6.788 1.843 -0.030 1.689 1.930 1.634 -0.082 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.741 1.822 -0.020 1.742 1.695 1.743 -0.093 -0.077 -0.101 0.007 0.004 0.004 0.007 0.007 9 6.737 1.821 -0.019 1.739 1.704 1.728 -0.092 -0.079 -0.097 0.007 0.005 0.004 0.007 0.008 10 6.794 1.843 -0.031 1.690 1.935 1.635 -0.083 -0.149 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.788 1.863 -0.038 1.674 1.859 1.686 -0.075 -0.135 -0.080 0.006 0.007 0.006 0.007 0.007 12 6.717 1.811 -0.013 1.683 1.711 1.758 -0.089 -0.081 -0.091 0.007 0.007 0.004 0.004 0.006 25 6.785 1.856 -0.038 1.770 1.702 1.767 -0.103 -0.096 -0.103 0.006 0.007 0.006 0.007 0.006 26 6.823 1.858 -0.045 1.779 1.743 1.767 -0.108 -0.102 -0.105 0.007 0.008 0.005 0.008 0.007 27 6.800 1.858 -0.041 1.763 1.750 1.744 -0.102 -0.106 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.810 1.858 -0.042 1.763 1.761 1.749 -0.103 -0.108 -0.101 0.006 0.008 0.006 0.007 0.006 29 6.824 1.858 -0.045 1.786 1.734 1.771 -0.109 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.788 1.857 -0.039 1.767 1.704 1.771 -0.102 -0.097 -0.103 0.006 0.007 0.006 0.007 0.006 31 6.812 1.858 -0.043 1.771 1.729 1.775 -0.105 -0.100 -0.105 0.007 0.007 0.006 0.007 0.007 32 6.825 1.859 -0.046 1.778 1.732 1.782 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.806 1.858 -0.042 1.749 1.776 1.739 -0.099 -0.111 -0.097 0.006 0.008 0.006 0.008 0.006 34 6.823 1.859 -0.046 1.777 1.734 1.778 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.822 1.859 -0.045 1.774 1.739 1.775 -0.107 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 36 6.808 1.859 -0.042 1.750 1.780 1.737 -0.100 -0.111 -0.097 0.006 0.008 0.006 0.008 0.006 49 6.819 1.855 -0.042 1.769 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.007 0.006 50 6.833 1.854 -0.043 1.773 1.760 1.772 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 51 6.832 1.854 -0.043 1.775 1.758 1.771 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.768 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.776 1.754 1.773 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.829 1.854 -0.043 1.773 1.755 1.772 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 55 6.829 1.855 -0.044 1.770 1.754 1.775 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.825 1.855 -0.042 1.765 1.764 1.765 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.763 1.760 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.820 1.855 -0.042 1.763 1.763 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.824 1.855 -0.043 1.765 1.761 1.767 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.756 1.776 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 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 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 -0.042 1.767 1.748 1.770 -0.105 -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 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.819 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 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 11.202 0.406 0.201 1.971 1.982 1.974 1.981 1.976 0.006 0.006 0.009 0.007 0.007 0.210 0.238 0.228 14 11.168 0.317 0.281 1.982 1.973 1.970 1.981 1.967 0.006 0.007 0.008 0.006 0.004 0.226 0.233 0.210 15 11.204 0.388 0.215 1.974 1.981 1.975 1.982 1.971 0.006 0.006 0.008 0.005 0.006 0.235 0.235 0.216 16 11.183 0.370 0.222 1.973 1.980 1.975 1.982 1.970 0.006 0.006 0.008 0.004 0.006 0.232 0.236 0.213 17 11.172 0.306 0.292 1.982 1.971 1.968 1.980 1.968 0.005 0.007 0.008 0.006 0.003 0.229 0.234 0.212 18 11.202 0.420 0.196 1.971 1.982 1.974 1.982 1.977 0.006 0.006 0.009 0.007 0.007 0.210 0.236 0.220 19 11.172 0.314 0.285 1.972 1.978 1.970 1.974 1.977 0.004 0.006 0.008 0.007 0.005 0.214 0.234 0.224 20 11.171 0.312 0.287 1.971 1.978 1.968 1.974 1.978 0.004 0.007 0.008 0.007 0.005 0.217 0.233 0.223 21 11.181 0.341 0.231 1.973 1.980 1.975 1.980 1.973 0.006 0.004 0.007 0.004 0.006 0.236 0.233 0.232 22 11.167 0.314 0.283 1.971 1.979 1.968 1.975 1.978 0.004 0.007 0.008 0.007 0.005 0.215 0.232 0.222 23 11.163 0.315 0.280 1.973 1.979 1.969 1.974 1.976 0.004 0.006 0.008 0.007 0.005 0.213 0.230 0.224 24 11.179 0.340 0.231 1.971 1.980 1.974 1.981 1.973 0.006 0.004 0.007 0.004 0.006 0.235 0.234 0.232 37 11.213 0.408 0.198 1.978 1.980 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.228 0.229 38 11.169 0.337 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.232 39 11.177 0.341 0.233 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.231 0.232 40 11.206 0.399 0.202 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.233 0.227 0.228 41 11.179 0.348 0.228 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.230 0.230 42 11.184 0.356 0.223 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.230 0.231 43 11.188 0.361 0.222 1.977 1.979 1.973 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.229 0.230 0.233 44 11.184 0.351 0.229 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.232 45 11.190 0.356 0.227 1.977 1.980 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.235 46 11.176 0.345 0.230 1.977 1.979 1.973 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.230 47 11.201 0.377 0.216 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.233 48 11.194 0.372 0.217 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.231 61 11.166 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.231 62 11.172 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.233 63 11.167 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.231 64 11.165 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.232 65 11.171 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.232 66 11.166 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 67 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.228 68 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.229 0.232 0.229 69 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 70 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.228 71 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.229 0.232 0.229 72 11.169 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 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 0.232 89 11.170 0.320 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 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.150 0.588 0.030 0.226 0.241 0.223 0.113 0.069 0.110 0.138 0.099 0.080 0.096 0.137 134 2.074 0.533 0.034 0.224 0.237 0.222 0.110 0.069 0.099 0.134 0.094 0.080 0.098 0.139 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 323 MB siesta: ============================== Begin CG move = 16 ============================== outcoor: Atomic coordinates (fractional): 0.46773867 0.42603236 0.38381454 1 1 O 0.50804562 0.92943729 0.38408271 1 2 O 0.98833066 0.16883568 0.37845429 1 3 O 0.98232332 0.66896302 0.37669306 1 4 O 0.64955023 0.14988137 0.38475054 1 5 O 0.65121813 0.66508911 0.37751210 1 6 O 0.81531174 0.41579610 0.37809198 1 7 O 0.79733509 0.93358330 0.38258927 1 8 O 0.16997744 0.42854660 0.38383554 1 9 O 0.15203960 0.91675436 0.37701150 1 10 O 0.31611141 0.16867308 0.37943468 1 11 O 0.31898159 0.65177168 0.38474902 1 12 O 0.65142640 0.33344308 0.36837184 2 13 Zn 0.65256280 0.82170411 0.36278792 2 14 Zn 0.98203081 0.33318482 0.36819486 2 15 Zn 0.98974759 0.83178594 0.36617100 2 16 Zn 0.31532595 0.31972648 0.36267859 2 17 Zn 0.31367946 0.83018616 0.36819255 2 18 Zn 0.47101947 0.09478133 0.36355728 2 19 Zn 0.49627941 0.58987170 0.36205912 2 20 Zn 0.15144228 0.08420124 0.36730525 2 21 Zn 0.13776565 0.59029639 0.36219867 2 22 Zn 0.82823779 0.10168173 0.36231599 2 23 Zn 0.81829964 0.58223661 0.36721085 2 24 Zn 0.64708844 0.32726832 0.32578985 1 25 O 0.65033181 0.83059706 0.32160143 1 26 O 0.98627491 0.33058907 0.32435119 1 27 O 0.98276665 0.83041991 0.32322931 1 28 O 0.31855278 0.33046658 0.32203735 1 29 O 0.32105668 0.82636469 0.32546920 1 30 O 0.48577373 0.08016517 0.32259774 1 31 O 0.48219666 0.58000118 0.32164821 1 32 O 0.15203557 0.08056198 0.32317922 1 33 O 0.15407886 0.58021936 0.32167656 1 34 O 0.81555508 0.08124500 0.32198445 1 35 O 0.81685132 0.57951737 0.32306183 1 36 O 0.81851464 0.41206871 0.30974221 2 37 Zn 0.81909789 0.91291504 0.30865198 2 38 Zn 0.14885972 0.41153698 0.30858456 2 39 Zn 0.15148960 0.91333590 0.30976993 2 40 Zn 0.48585894 0.41182488 0.30853303 2 41 Zn 0.48215087 0.91240964 0.30888627 2 42 Zn 0.65052938 0.16423941 0.30748960 2 43 Zn 0.65389599 0.66151785 0.30824612 2 44 Zn 0.31550002 0.16193957 0.30822283 2 45 Zn 0.31770122 0.66435013 0.30722633 2 46 Zn 0.98731419 0.16440099 0.30875965 2 47 Zn 0.98165514 0.66286624 0.30879819 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31818394 0.50035514 0.39643433 4 133 Al 0.65111184 -0.00124463 0.39711872 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 17 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -3.6535 D Electric field for dipole correction = 0.000000 0.000000 0.001010 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.3967 -118089.5203 -118089.5203 0.0426 -4.1963 Dipole moment in unit cell = 0.0000 -0.0000 -4.1414 D Electric field for dipole correction = 0.000000 0.000000 0.001145 Ry/Bohr/e siesta: 2 -118089.4242 -118089.3625 -118089.3625 0.0275 -4.1662 Dipole moment in unit cell = 0.0000 -0.0000 -3.9211 D Electric field for dipole correction = 0.000000 0.000000 0.001084 Ry/Bohr/e siesta: 3 -118089.3890 -118089.4381 -118089.4381 0.0122 -4.1829 Dipole moment in unit cell = 0.0000 -0.0000 -3.7539 D Electric field for dipole correction = 0.000000 0.000000 0.001038 Ry/Bohr/e siesta: 4 -118089.3857 -118089.4017 -118089.4017 0.0053 -4.1995 Dipole moment in unit cell = 0.0000 -0.0000 -3.6838 D Electric field for dipole correction = 0.000000 0.000000 0.001018 Ry/Bohr/e siesta: 5 -118089.3857 -118089.3930 -118089.3930 0.0051 -4.2050 Dipole moment in unit cell = 0.0000 -0.0000 -3.8077 D Electric field for dipole correction = 0.000000 0.000000 0.001052 Ry/Bohr/e siesta: 6 -118089.3839 -118089.3819 -118089.3819 0.0014 -4.1930 Dipole moment in unit cell = 0.0000 -0.0000 -3.8082 D Electric field for dipole correction = 0.000000 0.000000 0.001053 Ry/Bohr/e siesta: 7 -118089.3839 -118089.3816 -118089.3816 0.0014 -4.1930 Dipole moment in unit cell = 0.0000 -0.0000 -3.7647 D Electric field for dipole correction = 0.000000 0.000000 0.001041 Ry/Bohr/e siesta: 8 -118089.3838 -118089.3817 -118089.3817 0.0005 -4.1969 Dipole moment in unit cell = 0.0000 -0.0000 -3.7659 D Electric field for dipole correction = 0.000000 0.000000 0.001041 Ry/Bohr/e siesta: E_KS(eV) = -118089.3821 siesta: Atomic forces (eV/Ang): 1 -0.430022 0.105765 0.045515 2 -1.172572 -0.658304 -0.255019 3 -0.083185 0.169277 0.087725 4 -0.007483 -0.025304 0.252272 5 -0.067719 -0.019675 0.018092 6 -0.139957 0.251613 0.300095 7 0.019106 -0.144477 0.115925 8 0.272251 -0.341844 -0.045670 9 0.211369 0.120124 -0.035106 10 0.172959 -0.122619 0.157981 11 0.072963 -0.038435 0.304507 12 0.053724 -0.533704 -0.126192 13 -0.092046 -0.036452 0.314274 14 0.148082 -0.445083 -0.144146 15 0.139045 0.135217 0.051578 16 -0.248122 0.237055 0.139960 17 -0.002364 -0.108359 -0.050771 18 0.289496 -0.121958 0.209407 19 0.034183 0.016601 -0.262312 20 0.125238 -0.132779 -0.113239 21 -0.097399 -0.082862 0.130843 22 -0.173654 0.011727 -0.046663 23 0.347788 -0.159111 0.183719 24 -0.037703 -0.342729 0.099401 25 -0.050391 -0.052793 0.111164 26 0.005797 -0.056365 0.344615 27 0.015864 -0.005130 0.122791 28 0.022154 -0.014014 0.144309 29 -0.065483 0.012590 0.146055 30 0.043455 0.001343 0.277973 31 -0.064131 0.050558 0.088982 32 0.046487 -0.042774 0.030736 33 0.009187 0.010498 -0.053533 34 -0.051293 -0.050718 0.078455 35 0.029707 0.068140 -0.076511 36 0.009168 -0.050807 -0.082343 37 -0.195248 -0.016819 0.161380 38 -0.011083 -0.058584 0.004627 39 0.017765 0.071304 -0.003281 40 0.044708 -0.154644 0.083549 41 0.132912 -0.022185 0.064720 42 -0.027847 -0.034522 -0.005628 43 -0.013315 0.084891 0.001718 44 -0.037354 0.110002 -0.229875 45 0.086704 -0.052687 -0.230934 46 0.011653 0.126480 0.065244 47 -0.029225 -0.052422 0.037076 48 0.010902 0.092673 -0.030476 49 -0.088943 -0.121047 0.544804 50 -0.042798 0.047363 0.069802 51 0.041869 -0.000093 0.109008 52 0.112057 -0.075488 0.522577 53 0.046807 -0.033001 0.185883 54 -0.067438 0.006090 0.293466 55 -0.048038 0.071262 0.351999 56 -0.071296 -0.008048 0.413185 57 -0.026677 0.033036 0.465338 58 0.034918 -0.022661 0.452513 59 0.073258 0.027782 0.437965 60 0.028879 0.053721 0.192261 61 0.100883 -0.013290 -0.080544 62 0.027708 0.036895 -0.020524 63 -0.069733 0.010665 -0.136534 64 0.096657 0.057814 -0.130847 65 -0.022734 -0.005655 -0.031978 66 -0.116372 0.028909 -0.084650 67 -0.049759 -0.071406 -0.227048 68 -0.070814 0.051909 -0.286032 69 -0.030499 -0.067600 -0.196405 70 0.022940 -0.059841 -0.143488 71 0.083949 0.031562 -0.301329 72 0.050166 -0.057761 -0.178438 73 -0.018800 0.014143 0.037135 74 -0.009257 -0.005197 0.013824 75 0.013230 0.008211 0.060914 76 -0.011138 -0.004198 0.065035 77 0.010275 0.006850 0.017935 78 0.025134 -0.001229 0.034984 79 0.012801 0.008641 0.092389 80 0.014115 -0.009873 0.081882 81 0.003128 0.007190 0.058115 82 -0.000166 0.007792 0.048343 83 -0.013405 -0.007614 0.096087 84 -0.012417 0.005360 0.081102 85 0.005217 0.035745 0.062367 86 -0.006033 0.042052 0.068695 87 -0.015709 0.033757 0.057528 88 -0.012488 0.037940 0.039383 89 0.008384 0.029400 0.039896 90 0.015506 0.036281 0.063928 91 -0.010453 -0.011741 -0.136321 92 -0.012722 -0.018008 -0.134873 93 0.012498 -0.004361 -0.136061 94 0.010517 -0.026120 -0.137679 95 -0.002973 -0.016779 -0.155906 96 0.001680 -0.022167 -0.146600 97 0.003408 0.023983 0.172652 98 0.003335 0.020986 0.170939 99 -0.000970 0.023371 0.167976 100 0.001558 0.020771 0.165109 101 -0.001860 0.023247 0.173158 102 -0.003234 0.021130 0.170608 103 -0.000475 -0.021585 0.027595 104 -0.000109 -0.018679 0.026037 105 -0.001039 -0.019991 0.031776 106 -0.001239 -0.017765 0.028128 107 0.001976 -0.019398 0.028433 108 0.002549 -0.018299 0.026840 109 -0.000073 -0.168485 -0.175605 110 0.000366 -0.164494 -0.175781 111 -0.002147 -0.168836 -0.173133 112 -0.002486 -0.164969 -0.173653 113 0.001148 -0.167838 -0.175000 114 0.001192 -0.166292 -0.172458 115 -0.000810 0.067705 -0.204971 116 -0.000903 0.067985 -0.203438 117 0.001823 0.068020 -0.206561 118 0.000992 0.066757 -0.206759 119 -0.001325 0.065612 -0.208241 120 -0.001960 0.068372 -0.205954 121 -0.000160 0.066741 -0.341212 122 -0.000238 0.066429 -0.339226 123 -0.000550 0.067409 -0.336318 124 -0.000346 0.067324 -0.336367 125 0.000644 0.066052 -0.349597 126 0.000794 0.064976 -0.351148 127 -0.000037 -0.029769 -0.204583 128 0.000025 -0.030102 -0.207146 129 -0.000018 -0.030777 -0.209591 130 -0.000116 -0.030711 -0.209337 131 0.000070 -0.028800 -0.196284 132 0.000023 -0.028625 -0.195593 133 0.240151 0.313470 -0.524827 134 0.783505 1.064141 -0.524672 ---------------------------------------- Tot 0.320452 -1.216042 -0.642126 ---------------------------------------- Max 1.172572 Res 0.169637 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.172572 constrained Stress-tensor-Voigt (kbar): -19.56 -18.83 -9.62 -0.11 -0.78 -0.18 (Free)E + p*V (eV/cell) -118036.4339 Target enthalpy (eV/cell) -118089.3821 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.734 1.815 -0.017 1.739 1.710 1.728 -0.094 -0.081 -0.096 0.006 0.004 0.004 0.006 0.007 2 6.771 1.823 -0.025 1.754 1.707 1.777 -0.100 -0.081 -0.113 0.006 0.004 0.004 0.007 0.008 3 6.791 1.853 -0.034 1.677 1.894 1.671 -0.079 -0.142 -0.078 0.006 0.007 0.005 0.006 0.006 4 6.800 1.847 -0.034 1.670 1.911 1.677 -0.078 -0.145 -0.079 0.006 0.007 0.005 0.006 0.007 5 6.747 1.818 -0.020 1.733 1.716 1.755 -0.103 -0.085 -0.095 0.007 0.007 0.004 0.004 0.006 6 6.793 1.856 -0.036 1.671 1.884 1.681 -0.076 -0.139 -0.080 0.006 0.007 0.005 0.007 0.007 7 6.791 1.843 -0.031 1.691 1.932 1.633 -0.083 -0.149 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.749 1.824 -0.022 1.746 1.692 1.757 -0.095 -0.077 -0.105 0.007 0.004 0.004 0.007 0.007 9 6.743 1.822 -0.020 1.741 1.703 1.738 -0.093 -0.079 -0.099 0.007 0.005 0.004 0.007 0.008 10 6.795 1.843 -0.031 1.688 1.936 1.637 -0.082 -0.149 -0.074 0.007 0.006 0.004 0.006 0.006 11 6.787 1.864 -0.038 1.675 1.860 1.684 -0.075 -0.135 -0.080 0.006 0.007 0.006 0.007 0.007 12 6.728 1.811 -0.014 1.702 1.711 1.758 -0.094 -0.082 -0.092 0.007 0.007 0.004 0.004 0.006 25 6.785 1.856 -0.038 1.769 1.701 1.768 -0.103 -0.096 -0.103 0.006 0.006 0.006 0.007 0.006 26 6.825 1.859 -0.045 1.780 1.745 1.768 -0.108 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 27 6.799 1.858 -0.041 1.762 1.751 1.743 -0.102 -0.106 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.811 1.858 -0.043 1.763 1.761 1.749 -0.103 -0.108 -0.101 0.006 0.008 0.006 0.007 0.006 29 6.825 1.858 -0.045 1.786 1.735 1.772 -0.109 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.788 1.857 -0.039 1.767 1.704 1.771 -0.102 -0.097 -0.103 0.006 0.007 0.006 0.007 0.006 31 6.814 1.858 -0.044 1.772 1.730 1.776 -0.106 -0.099 -0.106 0.007 0.008 0.006 0.007 0.007 32 6.825 1.859 -0.046 1.778 1.733 1.782 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.806 1.859 -0.042 1.749 1.776 1.738 -0.099 -0.111 -0.097 0.006 0.008 0.006 0.008 0.006 34 6.824 1.859 -0.046 1.778 1.735 1.778 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.823 1.859 -0.045 1.775 1.739 1.776 -0.107 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 36 6.808 1.859 -0.042 1.749 1.780 1.736 -0.100 -0.111 -0.097 0.006 0.008 0.006 0.008 0.006 49 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 50 6.832 1.854 -0.043 1.773 1.760 1.772 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 51 6.832 1.854 -0.043 1.775 1.758 1.771 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.768 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.776 1.754 1.773 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.829 1.854 -0.043 1.773 1.755 1.772 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 55 6.829 1.855 -0.043 1.770 1.754 1.774 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.824 1.855 -0.042 1.764 1.764 1.765 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.763 1.760 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.820 1.855 -0.042 1.762 1.763 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.824 1.855 -0.042 1.765 1.761 1.766 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.772 1.756 1.776 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 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 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 -0.042 1.767 1.748 1.770 -0.105 -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 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.819 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 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 11.206 0.414 0.198 1.972 1.983 1.974 1.981 1.977 0.006 0.006 0.009 0.007 0.007 0.208 0.238 0.228 14 11.170 0.321 0.278 1.981 1.973 1.969 1.981 1.968 0.006 0.007 0.008 0.006 0.004 0.227 0.232 0.211 15 11.200 0.382 0.219 1.973 1.981 1.975 1.982 1.970 0.006 0.006 0.008 0.005 0.006 0.235 0.237 0.215 16 11.186 0.374 0.221 1.973 1.980 1.975 1.982 1.971 0.006 0.006 0.008 0.004 0.006 0.232 0.236 0.212 17 11.171 0.307 0.291 1.982 1.972 1.968 1.980 1.968 0.005 0.007 0.008 0.006 0.003 0.229 0.234 0.212 18 11.205 0.427 0.193 1.971 1.982 1.974 1.982 1.977 0.006 0.006 0.009 0.007 0.007 0.209 0.235 0.220 19 11.173 0.317 0.283 1.972 1.978 1.970 1.974 1.977 0.004 0.006 0.008 0.007 0.005 0.216 0.233 0.224 20 11.171 0.312 0.287 1.971 1.978 1.968 1.974 1.977 0.004 0.006 0.008 0.007 0.005 0.217 0.233 0.223 21 11.177 0.336 0.234 1.972 1.980 1.974 1.980 1.972 0.006 0.005 0.007 0.004 0.006 0.235 0.234 0.232 22 11.166 0.314 0.283 1.971 1.979 1.968 1.975 1.978 0.004 0.007 0.008 0.007 0.005 0.215 0.232 0.221 23 11.163 0.316 0.279 1.974 1.979 1.969 1.974 1.976 0.004 0.006 0.008 0.007 0.005 0.213 0.229 0.224 24 11.175 0.336 0.233 1.971 1.980 1.974 1.981 1.973 0.006 0.004 0.007 0.004 0.006 0.234 0.234 0.232 37 11.213 0.407 0.199 1.978 1.980 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.234 0.227 0.229 38 11.169 0.337 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.232 39 11.177 0.341 0.233 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.232 40 11.205 0.398 0.203 1.977 1.980 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.233 0.227 0.228 41 11.179 0.348 0.228 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.230 0.230 42 11.183 0.355 0.224 1.977 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.230 0.230 0.231 43 11.188 0.361 0.222 1.977 1.979 1.973 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.229 0.230 0.232 44 11.184 0.352 0.229 1.976 1.980 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.232 45 11.190 0.356 0.227 1.977 1.980 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.235 46 11.176 0.344 0.230 1.977 1.979 1.973 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.229 0.230 0.230 47 11.201 0.377 0.215 1.977 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.233 48 11.194 0.372 0.218 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.231 61 11.166 0.323 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.231 62 11.172 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.233 63 11.167 0.323 0.241 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.232 64 11.165 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.232 65 11.171 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.232 66 11.166 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 67 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.228 68 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.229 0.232 0.229 69 11.176 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 70 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.228 71 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.229 0.232 0.229 72 11.169 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 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 0.232 89 11.170 0.320 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 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.125 0.563 0.032 0.225 0.241 0.224 0.110 0.070 0.108 0.138 0.100 0.080 0.097 0.138 134 2.060 0.531 0.034 0.225 0.235 0.225 0.106 0.068 0.099 0.132 0.092 0.080 0.095 0.136 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 4. Mean atomic displacement = 0.0365 * Maximum dynamic memory allocated = 324 MB siesta: ============================== Begin CG move = 17 ============================== outcoor: Atomic coordinates (fractional): 0.46704776 0.42543411 0.38378339 1 1 O 0.49884691 0.92496755 0.38385428 1 2 O 0.98682530 0.16836119 0.37869926 1 3 O 0.98303334 0.66950057 0.37720190 1 4 O 0.64869940 0.15278864 0.38480312 1 5 O 0.64933278 0.66796855 0.37809490 1 6 O 0.81389848 0.41534630 0.37844872 1 7 O 0.80154387 0.93021005 0.38253495 1 8 O 0.16956257 0.42852237 0.38369890 1 9 O 0.15361299 0.91440863 0.37735786 1 10 O 0.31792266 0.16840123 0.37998612 1 11 O 0.31947157 0.65091059 0.38436689 1 12 O 0.64968082 0.33315186 0.36892983 2 13 Zn 0.65363198 0.81816814 0.36274808 2 14 Zn 0.98473024 0.33488193 0.36813281 2 15 Zn 0.98749695 0.83350607 0.36649935 2 16 Zn 0.31500508 0.31864465 0.36268510 2 17 Zn 0.31648578 0.82923313 0.36873579 2 18 Zn 0.47038456 0.09453438 0.36335995 2 19 Zn 0.49763030 0.58866579 0.36188400 2 20 Zn 0.15053765 0.08398621 0.36745307 2 21 Zn 0.13590905 0.59009636 0.36218264 2 22 Zn 0.83269029 0.10045528 0.36270598 2 23 Zn 0.81787341 0.57942736 0.36729381 2 24 Zn 0.64647799 0.32662260 0.32614586 1 25 O 0.65045866 0.83016375 0.32215297 1 26 O 0.98636821 0.33053337 0.32457267 1 27 O 0.98293893 0.83035585 0.32353673 1 28 O 0.31810750 0.33055061 0.32220922 1 29 O 0.32154243 0.82637467 0.32604303 1 30 O 0.48536662 0.08048894 0.32258818 1 31 O 0.48256089 0.57973454 0.32164389 1 32 O 0.15215505 0.08051591 0.32303393 1 33 O 0.15367124 0.57995828 0.32175675 1 34 O 0.81565410 0.08163873 0.32177215 1 35 O 0.81691803 0.57919595 0.32287738 1 36 O 0.81697263 0.41173370 0.31008302 2 37 Zn 0.81919171 0.91259731 0.30860476 2 38 Zn 0.14868752 0.41186468 0.30860260 2 39 Zn 0.15197010 0.91220218 0.30990850 2 40 Zn 0.48722171 0.41156251 0.30865544 2 41 Zn 0.48155276 0.91202417 0.30879978 2 42 Zn 0.65054545 0.16517798 0.30737820 2 43 Zn 0.65355556 0.66215163 0.30778539 2 44 Zn 0.31601264 0.16172550 0.30776642 2 45 Zn 0.31787915 0.66527567 0.30733031 2 46 Zn 0.98724813 0.16429353 0.30884753 2 47 Zn 0.98172789 0.66344107 0.30871576 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31991349 0.50200530 0.39563420 4 133 Al 0.65490363 0.00426084 0.39570825 4 134 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 -5.5513 D Electric field for dipole correction = 0.000000 0.000000 0.001534 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.6467 -118089.1096 -118089.1096 0.1776 -4.1367 Dipole moment in unit cell = 0.0000 0.0000 0.1567 D Electric field for dipole correction = 0.000000 -0.000000 -0.000043 Ry/Bohr/e siesta: 2 -118090.4721 -118089.2147 -118089.2147 0.1007 -4.1307 Dipole moment in unit cell = 0.0000 -0.0000 -3.7229 D Electric field for dipole correction = 0.000000 0.000000 0.001029 Ry/Bohr/e siesta: 3 -118089.5430 -118089.2499 -118089.2658 0.0800 -4.2357 Dipole moment in unit cell = 0.0000 -0.0000 -3.5835 D Electric field for dipole correction = 0.000000 0.000000 0.000990 Ry/Bohr/e siesta: 4 -118089.5487 -118089.2615 -118089.2615 0.0703 -4.2321 Dipole moment in unit cell = 0.0000 -0.0000 -4.2753 D Electric field for dipole correction = 0.000000 0.000000 0.001182 Ry/Bohr/e siesta: 5 -118089.5261 -118089.3999 -118089.3999 0.0164 -4.1455 Dipole moment in unit cell = 0.0000 -0.0000 -4.3467 D Electric field for dipole correction = 0.000000 0.000000 0.001201 Ry/Bohr/e siesta: 6 -118089.5256 -118089.4060 -118089.4060 0.0151 -4.1383 Dipole moment in unit cell = 0.0000 -0.0000 -4.1778 D Electric field for dipole correction = 0.000000 0.000000 0.001155 Ry/Bohr/e siesta: 7 -118089.5154 -118089.4697 -118089.4697 0.0071 -4.1937 Dipole moment in unit cell = 0.0000 -0.0000 -4.1904 D Electric field for dipole correction = 0.000000 0.000000 0.001158 Ry/Bohr/e siesta: 8 -118089.5152 -118089.4706 -118089.4706 0.0070 -4.1926 Dipole moment in unit cell = 0.0000 -0.0000 -4.2876 D Electric field for dipole correction = 0.000000 0.000000 0.001185 Ry/Bohr/e siesta: 9 -118089.5118 -118089.4896 -118089.4896 0.0017 -4.1813 Dipole moment in unit cell = 0.0000 -0.0000 -4.2733 D Electric field for dipole correction = 0.000000 0.000000 0.001181 Ry/Bohr/e siesta: 10 -118089.5118 -118089.4913 -118089.4913 0.0015 -4.1829 Dipole moment in unit cell = 0.0000 -0.0000 -4.2678 D Electric field for dipole correction = 0.000000 0.000000 0.001180 Ry/Bohr/e siesta: 11 -118089.5118 -118089.5003 -118089.5003 0.0015 -4.1814 Dipole moment in unit cell = 0.0000 -0.0000 -4.2725 D Electric field for dipole correction = 0.000000 0.000000 0.001181 Ry/Bohr/e siesta: 12 -118089.5118 -118089.5049 -118089.5049 0.0005 -4.1812 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: E_KS(eV) = -118089.5061 siesta: Atomic forces (eV/Ang): 1 -0.180223 0.005576 -0.063472 2 1.165624 0.622647 0.172169 3 0.462830 0.642586 0.265968 4 -0.422949 -0.105020 0.155200 5 0.062507 0.088198 -0.180241 6 0.168579 -0.907021 0.425905 7 0.244057 -0.431729 0.027928 8 -0.472180 0.257925 0.027042 9 0.426017 0.187559 -0.021372 10 -0.070542 0.202027 0.066771 11 -0.273991 -0.044773 0.212038 12 0.059433 -0.237273 -0.182961 13 0.079907 -0.026889 0.405838 14 -0.066575 0.792689 -0.047816 15 -0.270376 0.175518 0.188943 16 -0.176737 0.214537 0.299767 17 -0.039595 -0.062920 0.006844 18 0.295936 0.073136 0.412426 19 -0.203021 -0.200756 -0.228045 20 0.311626 0.128642 -0.097792 21 0.292068 -0.336054 0.225864 22 -0.258925 0.079318 -0.067170 23 -0.084707 -0.399982 -0.471989 24 -0.024814 0.359840 0.211448 25 -0.018112 -0.001807 0.096663 26 -0.008790 0.046478 -0.122460 27 -0.029409 0.020165 0.088094 28 -0.048236 0.016381 0.045694 29 0.027338 -0.016388 -0.013269 30 0.053975 -0.044274 -0.044834 31 0.030915 0.017749 -0.042850 32 0.060217 -0.005886 -0.065197 33 0.051481 0.002452 0.013494 34 0.009246 0.035595 -0.033136 35 -0.012906 0.028613 0.244970 36 -0.088681 0.057356 -0.004966 37 0.045229 -0.016394 0.097822 38 -0.040947 -0.030194 0.100317 39 0.041817 -0.000233 0.015688 40 0.032163 0.023619 0.147973 41 -0.073704 -0.018757 0.075089 42 0.052886 -0.002191 0.198687 43 -0.038163 0.003749 0.138082 44 0.035184 -0.008930 -0.132607 45 -0.013356 0.022354 -0.102753 46 -0.055680 0.129162 0.110010 47 0.002802 -0.029662 -0.022968 48 0.025421 -0.003957 0.059544 49 -0.105026 -0.130600 0.626996 50 -0.060984 0.023069 0.057716 51 0.044214 -0.007965 0.104223 52 0.122256 -0.089183 0.551617 53 0.054298 -0.041834 0.232589 54 -0.054923 -0.003000 0.286734 55 -0.063483 0.075309 0.306258 56 -0.078819 0.021301 0.298077 57 -0.022272 0.039101 0.462692 58 0.026413 -0.006653 0.424372 59 0.087731 0.034194 0.302439 60 0.041749 0.061418 0.228980 61 0.118366 -0.002489 -0.067796 62 0.056380 -0.001348 -0.015801 63 -0.051778 0.011599 -0.152446 64 0.062098 0.034072 -0.135716 65 -0.056771 -0.017944 -0.020862 66 -0.111610 0.020064 -0.073211 67 -0.053855 -0.041246 -0.222743 68 -0.094993 0.045342 -0.294980 69 -0.041355 -0.067032 -0.177210 70 0.037793 -0.054113 -0.146743 71 0.098522 0.046769 -0.309279 72 0.059184 -0.033494 -0.206905 73 -0.022717 0.010456 0.036579 74 -0.014018 0.000996 0.018265 75 0.012069 0.006256 0.070056 76 -0.006846 -0.000628 0.070882 77 0.015395 0.007208 0.017657 78 0.025734 0.000527 0.032980 79 0.014616 0.005417 0.094055 80 0.018926 -0.008343 0.080560 81 0.004054 0.008466 0.048033 82 -0.002808 0.007986 0.046194 83 -0.016397 -0.008919 0.089411 84 -0.014450 0.002715 0.090905 85 0.005078 0.039559 0.066049 86 -0.003877 0.042391 0.068482 87 -0.019102 0.035299 0.052538 88 -0.015577 0.038224 0.039911 89 0.011915 0.033549 0.038737 90 0.016439 0.033743 0.056123 91 -0.014281 -0.012862 -0.134381 92 -0.013472 -0.017768 -0.133657 93 0.014184 -0.008827 -0.132920 94 0.014709 -0.024014 -0.139095 95 -0.000831 -0.020026 -0.155542 96 -0.001749 -0.023274 -0.150274 97 0.004194 0.023513 0.173405 98 0.004082 0.021121 0.171466 99 -0.001022 0.022380 0.167003 100 0.001147 0.020915 0.165167 101 -0.002651 0.022258 0.173403 102 -0.003546 0.021839 0.172350 103 -0.000996 -0.020701 0.026714 104 -0.000947 -0.019237 0.026765 105 -0.001279 -0.019336 0.031975 106 -0.000686 -0.017825 0.029741 107 0.002666 -0.019105 0.027544 108 0.002858 -0.018520 0.026815 109 0.000045 -0.167757 -0.176309 110 -0.000049 -0.165023 -0.176352 111 -0.002819 -0.168614 -0.173145 112 -0.002759 -0.165711 -0.173633 113 0.001700 -0.167264 -0.174963 114 0.001877 -0.167181 -0.172908 115 -0.000772 0.067861 -0.204253 116 -0.000661 0.067861 -0.203349 117 0.002273 0.068323 -0.206341 118 0.001387 0.066794 -0.207614 119 -0.001809 0.066051 -0.208430 120 -0.002593 0.068209 -0.206077 121 -0.000176 0.066605 -0.341240 122 -0.000120 0.066560 -0.339116 123 -0.000714 0.067297 -0.336500 124 -0.000538 0.067400 -0.336365 125 0.000807 0.065915 -0.349760 126 0.000874 0.065047 -0.351219 127 -0.000039 -0.029725 -0.204459 128 0.000036 -0.030067 -0.207001 129 -0.000040 -0.030756 -0.209475 130 -0.000135 -0.030707 -0.209202 131 0.000095 -0.028796 -0.196164 132 0.000030 -0.028632 -0.195462 133 -0.293122 -0.131698 -0.159678 134 -0.804530 -1.126935 -0.575002 ---------------------------------------- Tot -0.013166 -0.251389 -0.280737 ---------------------------------------- Max 1.165624 Res 0.187894 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.165624 constrained Stress-tensor-Voigt (kbar): -17.86 -18.56 -9.84 0.16 -0.08 0.13 (Free)E + p*V (eV/cell) -118038.4889 Target enthalpy (eV/cell) -118089.5061 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.745 1.814 -0.018 1.741 1.719 1.735 -0.095 -0.082 -0.098 0.006 0.005 0.004 0.006 0.008 2 6.703 1.813 -0.011 1.718 1.718 1.690 -0.088 -0.081 -0.084 0.006 0.004 0.004 0.006 0.007 3 6.794 1.853 -0.035 1.683 1.891 1.668 -0.082 -0.141 -0.075 0.006 0.007 0.005 0.007 0.006 4 6.791 1.849 -0.033 1.667 1.902 1.676 -0.078 -0.143 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.754 1.817 -0.020 1.733 1.723 1.752 -0.105 -0.083 -0.093 0.008 0.007 0.004 0.004 0.006 6 6.790 1.859 -0.036 1.664 1.872 1.691 -0.071 -0.136 -0.084 0.006 0.007 0.006 0.007 0.007 7 6.789 1.843 -0.031 1.690 1.928 1.636 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.732 1.819 -0.017 1.729 1.706 1.728 -0.090 -0.077 -0.095 0.007 0.004 0.004 0.006 0.008 9 6.741 1.819 -0.019 1.740 1.713 1.728 -0.093 -0.081 -0.097 0.007 0.005 0.004 0.007 0.008 10 6.790 1.843 -0.030 1.688 1.931 1.637 -0.083 -0.149 -0.074 0.006 0.006 0.004 0.006 0.005 11 6.780 1.867 -0.038 1.676 1.849 1.682 -0.074 -0.133 -0.080 0.006 0.007 0.006 0.007 0.006 12 6.740 1.811 -0.016 1.716 1.714 1.756 -0.099 -0.081 -0.091 0.008 0.007 0.004 0.004 0.006 25 6.786 1.856 -0.038 1.770 1.703 1.767 -0.103 -0.097 -0.102 0.006 0.006 0.006 0.007 0.006 26 6.825 1.858 -0.045 1.781 1.742 1.770 -0.108 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 27 6.798 1.857 -0.040 1.764 1.746 1.745 -0.102 -0.105 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.809 1.858 -0.042 1.763 1.760 1.748 -0.103 -0.107 -0.100 0.006 0.008 0.006 0.008 0.006 29 6.822 1.858 -0.045 1.787 1.730 1.770 -0.109 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.788 1.857 -0.039 1.765 1.709 1.769 -0.102 -0.098 -0.103 0.006 0.007 0.006 0.007 0.006 31 6.814 1.858 -0.043 1.773 1.726 1.776 -0.106 -0.099 -0.106 0.007 0.008 0.006 0.007 0.006 32 6.825 1.859 -0.046 1.777 1.731 1.784 -0.108 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.802 1.858 -0.041 1.748 1.773 1.736 -0.099 -0.110 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.824 1.860 -0.046 1.776 1.735 1.779 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.818 1.859 -0.044 1.773 1.737 1.773 -0.106 -0.101 -0.106 0.007 0.008 0.005 0.008 0.007 36 6.805 1.858 -0.042 1.745 1.778 1.738 -0.098 -0.111 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.817 1.855 -0.041 1.767 1.753 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 50 6.832 1.854 -0.043 1.774 1.760 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 51 6.832 1.854 -0.043 1.774 1.758 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.818 1.854 -0.042 1.767 1.754 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.007 0.006 53 6.830 1.854 -0.043 1.775 1.754 1.772 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.829 1.854 -0.043 1.774 1.754 1.772 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 55 6.829 1.855 -0.044 1.771 1.754 1.775 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.828 1.855 -0.043 1.767 1.763 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.762 1.761 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.821 1.855 -0.042 1.763 1.763 1.763 -0.104 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.827 1.855 -0.043 1.768 1.761 1.769 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.044 1.771 1.756 1.775 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 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 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 -0.042 1.767 1.748 1.770 -0.105 -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 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.197 0.403 0.201 1.971 1.982 1.974 1.981 1.976 0.006 0.006 0.009 0.007 0.007 0.209 0.236 0.228 14 11.164 0.305 0.288 1.982 1.971 1.969 1.981 1.965 0.006 0.007 0.008 0.006 0.004 0.227 0.234 0.212 15 11.199 0.385 0.213 1.975 1.982 1.976 1.982 1.971 0.006 0.005 0.008 0.005 0.006 0.234 0.235 0.216 16 11.187 0.371 0.220 1.973 1.980 1.975 1.981 1.971 0.006 0.006 0.008 0.005 0.006 0.234 0.236 0.214 17 11.174 0.307 0.293 1.982 1.971 1.968 1.980 1.968 0.005 0.007 0.008 0.006 0.003 0.229 0.235 0.212 18 11.190 0.402 0.198 1.970 1.982 1.974 1.982 1.976 0.007 0.006 0.009 0.007 0.008 0.209 0.235 0.226 19 11.173 0.310 0.290 1.972 1.977 1.969 1.973 1.977 0.004 0.006 0.008 0.007 0.005 0.220 0.234 0.220 20 11.168 0.306 0.292 1.971 1.978 1.967 1.974 1.978 0.004 0.007 0.008 0.007 0.005 0.216 0.232 0.223 21 11.191 0.354 0.226 1.973 1.980 1.975 1.980 1.973 0.006 0.005 0.007 0.004 0.006 0.237 0.233 0.231 22 11.164 0.311 0.286 1.970 1.979 1.968 1.974 1.978 0.004 0.007 0.008 0.007 0.005 0.215 0.232 0.220 23 11.161 0.307 0.291 1.971 1.979 1.970 1.972 1.976 0.004 0.006 0.008 0.007 0.006 0.213 0.232 0.219 24 11.192 0.353 0.227 1.972 1.980 1.975 1.982 1.973 0.006 0.005 0.007 0.003 0.006 0.236 0.233 0.234 37 11.216 0.413 0.196 1.978 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.235 0.227 0.229 38 11.174 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.232 39 11.176 0.342 0.231 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.230 0.232 40 11.210 0.405 0.199 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.226 0.229 41 11.182 0.352 0.227 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.230 0.231 42 11.188 0.363 0.220 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.231 43 11.189 0.362 0.222 1.977 1.979 1.973 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.229 0.230 0.233 44 11.186 0.352 0.229 1.977 1.980 1.975 1.980 1.977 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.233 45 11.190 0.355 0.227 1.977 1.980 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.228 0.231 0.235 46 11.182 0.353 0.226 1.977 1.979 1.973 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.231 47 11.201 0.377 0.215 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.234 48 11.196 0.374 0.216 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.231 61 11.165 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.231 62 11.171 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 0.231 0.232 63 11.167 0.321 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.231 64 11.165 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.232 65 11.171 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 0.231 0.232 66 11.165 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.228 68 11.178 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.229 0.233 0.229 69 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 70 11.174 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.229 71 11.178 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.229 0.233 0.230 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.228 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 0.231 86 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 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 0.232 89 11.170 0.320 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 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.109 0.540 0.033 0.220 0.240 0.220 0.111 0.073 0.111 0.142 0.104 0.079 0.099 0.138 134 2.145 0.574 0.031 0.217 0.244 0.223 0.111 0.069 0.118 0.142 0.102 0.078 0.098 0.138 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 326 MB siesta: ============================== Begin CG move = 18 ============================== outcoor: Atomic coordinates (fractional): 0.46726656 0.42562357 0.38379325 1 1 O 0.50176005 0.92638307 0.38392662 1 2 O 0.98730203 0.16851145 0.37862168 1 3 O 0.98280848 0.66933033 0.37704076 1 4 O 0.64896885 0.15186794 0.38478647 1 5 O 0.64992985 0.66705666 0.37791033 1 6 O 0.81434605 0.41548874 0.37833575 1 7 O 0.80021099 0.93127832 0.38255215 1 8 O 0.16969395 0.42853004 0.38374217 1 9 O 0.15311471 0.91515150 0.37724817 1 10 O 0.31734906 0.16848732 0.37981148 1 11 O 0.31931640 0.65118329 0.38448791 1 12 O 0.65023363 0.33324409 0.36875312 2 13 Zn 0.65329338 0.81928794 0.36276070 2 14 Zn 0.98387536 0.33434447 0.36815246 2 15 Zn 0.98820970 0.83296132 0.36639536 2 16 Zn 0.31510669 0.31898726 0.36268304 2 17 Zn 0.31559704 0.82953494 0.36856375 2 18 Zn 0.47058563 0.09461258 0.36342244 2 19 Zn 0.49720249 0.58904769 0.36193946 2 20 Zn 0.15082414 0.08405431 0.36740626 2 21 Zn 0.13649701 0.59015970 0.36218772 2 22 Zn 0.83128023 0.10084368 0.36258247 2 23 Zn 0.81800839 0.58031702 0.36726754 2 24 Zn 0.64667131 0.32682710 0.32603311 1 25 O 0.65041849 0.83030097 0.32197830 1 26 O 0.98633866 0.33055101 0.32450253 1 27 O 0.98288437 0.83037613 0.32343938 1 28 O 0.31824852 0.33052400 0.32215479 1 29 O 0.32138860 0.82637151 0.32586130 1 30 O 0.48549555 0.08038640 0.32259121 1 31 O 0.48244554 0.57981898 0.32164526 1 32 O 0.15211721 0.08053050 0.32307994 1 33 O 0.15380033 0.58004096 0.32173136 1 34 O 0.81562274 0.08151404 0.32183938 1 35 O 0.81689691 0.57929774 0.32293579 1 36 O 0.81746097 0.41183980 0.30997509 2 37 Zn 0.81916200 0.91269793 0.30861972 2 38 Zn 0.14874205 0.41176090 0.30859689 2 39 Zn 0.15181793 0.91256122 0.30986462 2 40 Zn 0.48679014 0.41164560 0.30861667 2 41 Zn 0.48174217 0.91214624 0.30882717 2 42 Zn 0.65054036 0.16488074 0.30741348 2 43 Zn 0.65366337 0.66195092 0.30793130 2 44 Zn 0.31585030 0.16179330 0.30791096 2 45 Zn 0.31782280 0.66498256 0.30729738 2 46 Zn 0.98726905 0.16432756 0.30881970 2 47 Zn 0.98170485 0.66325903 0.30874186 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31936576 0.50148271 0.39588759 4 133 Al 0.65370281 0.00251731 0.39615493 4 134 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 -3.5193 D Electric field for dipole correction = 0.000000 0.000000 0.000973 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.5767 -118089.6257 -118089.6257 0.0479 -4.2149 Dipole moment in unit cell = 0.0000 -0.0000 -6.2531 D Electric field for dipole correction = 0.000000 0.000000 0.001728 Ry/Bohr/e siesta: 2 -118089.6676 -118089.5026 -118089.5026 0.0345 -4.0287 Dipole moment in unit cell = 0.0000 -0.0000 -4.4522 D Electric field for dipole correction = 0.000000 0.000000 0.001231 Ry/Bohr/e siesta: 3 -118089.5595 -118089.5959 -118089.5959 0.0228 -4.1531 Dipole moment in unit cell = 0.0000 -0.0000 -4.4370 D Electric field for dipole correction = 0.000000 0.000000 0.001226 Ry/Bohr/e siesta: 4 -118089.5589 -118089.5917 -118089.5917 0.0202 -4.1570 Dipole moment in unit cell = 0.0000 -0.0000 -4.1229 D Electric field for dipole correction = 0.000000 0.000000 0.001140 Ry/Bohr/e siesta: 5 -118089.5595 -118089.5591 -118089.5591 0.0048 -4.2041 Dipole moment in unit cell = 0.0000 -0.0000 -4.0821 D Electric field for dipole correction = 0.000000 0.000000 0.001128 Ry/Bohr/e siesta: 6 -118089.5581 -118089.5555 -118089.5555 0.0023 -4.1967 Dipole moment in unit cell = 0.0000 -0.0000 -4.1229 D Electric field for dipole correction = 0.000000 0.000000 0.001140 Ry/Bohr/e siesta: 7 -118089.5576 -118089.5541 -118089.5541 0.0021 -4.1883 Dipole moment in unit cell = 0.0000 -0.0000 -4.1139 D Electric field for dipole correction = 0.000000 0.000000 0.001137 Ry/Bohr/e siesta: 8 -118089.5574 -118089.5549 -118089.5549 0.0006 -4.1895 Dipole moment in unit cell = 0.0000 -0.0000 -4.1141 D Electric field for dipole correction = 0.000000 0.000000 0.001137 Ry/Bohr/e siesta: 9 -118089.5575 -118089.5550 -118089.5550 0.0006 -4.1890 Dipole moment in unit cell = 0.0000 -0.0000 -4.1137 D Electric field for dipole correction = 0.000000 0.000000 0.001137 Ry/Bohr/e siesta: 10 -118089.5574 -118089.5559 -118089.5559 0.0005 -4.1900 Dipole moment in unit cell = 0.0000 -0.0000 -4.1158 D Electric field for dipole correction = 0.000000 0.000000 0.001138 Ry/Bohr/e siesta: 11 -118089.5573 -118089.5560 -118089.5560 0.0004 -4.1896 Dipole moment in unit cell = 0.0000 -0.0000 -4.1135 D Electric field for dipole correction = 0.000000 0.000000 0.001137 Ry/Bohr/e siesta: E_KS(eV) = -118089.5567 siesta: Atomic forces (eV/Ang): 1 -0.260623 0.036827 -0.027628 2 0.634950 0.304670 0.104832 3 0.273179 0.488214 0.196573 4 -0.296590 -0.079027 0.181264 5 0.030830 0.040707 -0.114842 6 0.094006 -0.517083 0.379153 7 0.176071 -0.339423 0.054850 8 -0.260281 0.044915 0.004223 9 0.358891 0.166145 -0.024494 10 0.001646 0.094759 0.099062 11 -0.170522 -0.046071 0.247874 12 0.056949 -0.338348 -0.163052 13 0.030777 -0.034742 0.371398 14 -0.014663 0.358390 -0.060844 15 -0.121563 0.177536 0.140048 16 -0.208543 0.207652 0.238923 17 -0.030913 -0.072631 -0.012450 18 0.350706 0.017855 0.332792 19 -0.133209 -0.134392 -0.244095 20 0.240032 0.031908 -0.111630 21 0.171156 -0.258479 0.200707 22 -0.233705 0.058338 -0.057917 23 -0.043289 -0.326252 -0.245502 24 -0.040080 0.082125 0.179197 25 -0.028835 -0.018634 0.104487 26 -0.005490 0.014490 0.027384 27 -0.014885 0.013236 0.099131 28 -0.027550 0.008138 0.079290 29 -0.001807 -0.006449 0.037590 30 0.053280 -0.031073 0.066821 31 0.001047 0.027998 -0.001432 32 0.055861 -0.018140 -0.034897 33 0.038133 0.004334 -0.007299 34 -0.009522 0.007819 0.001833 35 -0.000092 0.042637 0.148491 36 -0.058212 0.023403 -0.030436 37 -0.037765 -0.017348 0.096734 38 -0.032352 -0.040141 0.068531 39 0.034535 0.025107 0.009214 40 0.038562 -0.038436 0.132261 41 -0.016200 -0.024364 0.072315 42 0.031583 -0.012280 0.131459 43 -0.029160 0.023187 0.091298 44 0.014853 0.026386 -0.176784 45 0.019459 -0.005196 -0.163782 46 -0.033817 0.128351 0.102719 47 -0.007982 -0.036489 -0.001637 48 0.021555 0.024933 0.031248 49 -0.099937 -0.127379 0.602918 50 -0.055305 0.030636 0.062105 51 0.043442 -0.005321 0.106232 52 0.119124 -0.084902 0.543156 53 0.052031 -0.038841 0.218375 54 -0.058917 -0.000189 0.289336 55 -0.058513 0.073913 0.321277 56 -0.076382 0.011982 0.336574 57 -0.023660 0.037110 0.464045 58 0.028957 -0.011727 0.433925 59 0.083136 0.031941 0.347167 60 0.037752 0.059137 0.217778 61 0.112832 -0.005840 -0.072037 62 0.047318 0.010749 -0.017651 63 -0.057328 0.011392 -0.147795 64 0.073017 0.041485 -0.134372 65 -0.046022 -0.013832 -0.024675 66 -0.113148 0.022768 -0.077000 67 -0.052534 -0.050954 -0.223995 68 -0.087296 0.047511 -0.292367 69 -0.037814 -0.067303 -0.183564 70 0.033001 -0.055851 -0.145988 71 0.093944 0.041770 -0.307095 72 0.056345 -0.041307 -0.197761 73 -0.021551 0.011596 0.036718 74 -0.012563 -0.000894 0.016953 75 0.012426 0.006813 0.067217 76 -0.008186 -0.001653 0.069212 77 0.013840 0.007011 0.017742 78 0.025586 0.000098 0.033723 79 0.014104 0.006467 0.093560 80 0.017432 -0.008898 0.081219 81 0.003765 0.008094 0.051171 82 -0.001900 0.007851 0.046995 83 -0.015504 -0.008440 0.091566 84 -0.013866 0.003479 0.087954 85 0.005110 0.038356 0.064946 86 -0.004574 0.042268 0.068521 87 -0.018052 0.034820 0.054144 88 -0.014606 0.038109 0.039652 89 0.010829 0.032248 0.039151 90 0.016163 0.034528 0.058547 91 -0.013089 -0.012540 -0.135035 92 -0.013259 -0.017810 -0.134146 93 0.013656 -0.007448 -0.133947 94 0.013397 -0.024634 -0.138710 95 -0.001498 -0.019019 -0.155730 96 -0.000659 -0.022888 -0.149215 97 0.003966 0.023673 0.173124 98 0.003849 0.021109 0.171258 99 -0.001006 0.022698 0.167237 100 0.001272 0.020882 0.165114 101 -0.002425 0.022588 0.173256 102 -0.003459 0.021637 0.171771 103 -0.000834 -0.020993 0.026909 104 -0.000673 -0.019086 0.026450 105 -0.001207 -0.019564 0.031854 106 -0.000848 -0.017833 0.029160 107 0.002461 -0.019205 0.027772 108 0.002767 -0.018474 0.026762 109 0.000014 -0.167958 -0.176092 110 0.000086 -0.164834 -0.176189 111 -0.002607 -0.168657 -0.173141 112 -0.002672 -0.165449 -0.173650 113 0.001526 -0.167419 -0.174973 114 0.001658 -0.166876 -0.172777 115 -0.000788 0.067788 -0.204475 116 -0.000741 0.067892 -0.203381 117 0.002137 0.068207 -0.206405 118 0.001266 0.066771 -0.207343 119 -0.001654 0.065893 -0.208372 120 -0.002394 0.068245 -0.206041 121 -0.000182 0.066714 -0.340909 122 -0.000156 0.066590 -0.338835 123 -0.000670 0.067396 -0.336120 124 -0.000478 0.067438 -0.336036 125 0.000736 0.066022 -0.349384 126 0.000842 0.065087 -0.350871 127 -0.000039 -0.029795 -0.204910 128 0.000033 -0.030134 -0.207459 129 -0.000033 -0.030818 -0.209923 130 -0.000130 -0.030765 -0.209657 131 0.000087 -0.028853 -0.196613 132 0.000029 -0.028686 -0.195916 133 -0.123909 0.015465 -0.281028 134 -0.446877 -0.475202 -0.641100 ---------------------------------------- Tot 0.060406 -0.668981 -0.447158 ---------------------------------------- Max 0.641100 Res 0.147426 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.641100 constrained Stress-tensor-Voigt (kbar): -18.29 -18.60 -9.74 0.10 -0.29 0.06 (Free)E + p*V (eV/cell) -118038.1275 Target enthalpy (eV/cell) -118089.5567 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.742 1.815 -0.018 1.740 1.716 1.733 -0.095 -0.082 -0.097 0.006 0.005 0.004 0.006 0.008 2 6.721 1.815 -0.014 1.729 1.712 1.716 -0.091 -0.080 -0.092 0.006 0.004 0.004 0.006 0.007 3 6.793 1.853 -0.034 1.681 1.892 1.669 -0.081 -0.141 -0.076 0.006 0.007 0.005 0.007 0.006 4 6.794 1.849 -0.033 1.668 1.905 1.677 -0.078 -0.144 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.752 1.817 -0.020 1.733 1.721 1.753 -0.104 -0.084 -0.094 0.008 0.007 0.004 0.004 0.006 6 6.791 1.858 -0.036 1.667 1.876 1.688 -0.073 -0.137 -0.083 0.006 0.007 0.006 0.007 0.007 7 6.790 1.843 -0.031 1.690 1.930 1.635 -0.082 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.738 1.820 -0.018 1.735 1.701 1.737 -0.092 -0.077 -0.098 0.007 0.004 0.004 0.007 0.008 9 6.742 1.820 -0.019 1.741 1.710 1.731 -0.093 -0.080 -0.098 0.007 0.005 0.004 0.007 0.008 10 6.792 1.843 -0.031 1.688 1.933 1.637 -0.083 -0.149 -0.074 0.007 0.006 0.004 0.006 0.005 11 6.783 1.866 -0.038 1.675 1.852 1.683 -0.075 -0.133 -0.080 0.006 0.007 0.006 0.007 0.007 12 6.736 1.811 -0.015 1.711 1.713 1.757 -0.097 -0.081 -0.091 0.008 0.007 0.004 0.004 0.006 25 6.786 1.856 -0.038 1.770 1.702 1.767 -0.103 -0.097 -0.102 0.006 0.006 0.006 0.007 0.006 26 6.825 1.858 -0.045 1.781 1.743 1.769 -0.108 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 27 6.799 1.857 -0.041 1.764 1.747 1.744 -0.102 -0.105 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.810 1.858 -0.042 1.763 1.760 1.748 -0.103 -0.107 -0.100 0.006 0.008 0.006 0.007 0.006 29 6.823 1.858 -0.045 1.787 1.732 1.771 -0.109 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.788 1.857 -0.039 1.765 1.707 1.770 -0.102 -0.098 -0.103 0.006 0.007 0.006 0.007 0.006 31 6.814 1.858 -0.044 1.773 1.727 1.776 -0.106 -0.099 -0.106 0.007 0.008 0.006 0.007 0.006 32 6.825 1.859 -0.046 1.777 1.731 1.783 -0.108 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.803 1.858 -0.041 1.748 1.774 1.737 -0.099 -0.110 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.824 1.859 -0.046 1.777 1.735 1.779 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.820 1.859 -0.045 1.774 1.737 1.774 -0.107 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 36 6.806 1.859 -0.042 1.747 1.778 1.738 -0.099 -0.111 -0.097 0.006 0.008 0.006 0.008 0.006 49 6.818 1.855 -0.042 1.768 1.753 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 50 6.832 1.854 -0.043 1.774 1.760 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 51 6.832 1.854 -0.043 1.775 1.758 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.819 1.854 -0.042 1.768 1.754 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.007 0.006 53 6.831 1.854 -0.043 1.776 1.754 1.773 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.829 1.854 -0.043 1.773 1.754 1.772 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 55 6.829 1.855 -0.044 1.770 1.754 1.775 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.827 1.855 -0.043 1.766 1.763 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.762 1.761 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.821 1.855 -0.042 1.763 1.763 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.826 1.855 -0.043 1.767 1.761 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.044 1.771 1.756 1.775 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 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 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 -0.042 1.767 1.748 1.770 -0.105 -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 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.200 0.406 0.200 1.972 1.982 1.974 1.981 1.976 0.006 0.006 0.009 0.007 0.007 0.209 0.237 0.228 14 11.165 0.309 0.285 1.982 1.972 1.969 1.981 1.966 0.006 0.007 0.008 0.006 0.004 0.227 0.234 0.211 15 11.200 0.384 0.215 1.974 1.982 1.976 1.982 1.971 0.006 0.005 0.008 0.005 0.006 0.234 0.235 0.216 16 11.186 0.372 0.220 1.973 1.980 1.975 1.982 1.971 0.006 0.006 0.008 0.005 0.006 0.234 0.236 0.214 17 11.173 0.307 0.292 1.982 1.971 1.968 1.980 1.968 0.005 0.007 0.008 0.006 0.003 0.229 0.234 0.212 18 11.195 0.410 0.196 1.971 1.982 1.974 1.982 1.977 0.007 0.006 0.009 0.007 0.007 0.209 0.235 0.224 19 11.173 0.312 0.287 1.972 1.978 1.969 1.974 1.977 0.004 0.006 0.008 0.007 0.005 0.219 0.234 0.221 20 11.169 0.307 0.291 1.971 1.978 1.967 1.974 1.978 0.004 0.007 0.008 0.007 0.005 0.217 0.232 0.223 21 11.187 0.349 0.228 1.973 1.980 1.975 1.980 1.973 0.006 0.005 0.007 0.004 0.006 0.237 0.233 0.232 22 11.165 0.312 0.285 1.971 1.979 1.968 1.975 1.978 0.004 0.007 0.008 0.007 0.005 0.215 0.232 0.221 23 11.161 0.310 0.286 1.972 1.979 1.970 1.973 1.976 0.004 0.006 0.008 0.007 0.005 0.213 0.231 0.220 24 11.186 0.348 0.229 1.972 1.980 1.974 1.982 1.973 0.006 0.005 0.007 0.004 0.006 0.235 0.233 0.233 37 11.215 0.411 0.197 1.978 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.235 0.227 0.229 38 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.232 39 11.176 0.342 0.232 1.977 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.230 0.232 40 11.209 0.403 0.200 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.227 0.229 41 11.181 0.350 0.227 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.230 0.230 42 11.186 0.361 0.221 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.231 43 11.188 0.361 0.222 1.977 1.979 1.973 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.229 0.230 0.233 44 11.186 0.352 0.229 1.977 1.980 1.975 1.980 1.977 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.233 45 11.190 0.355 0.227 1.977 1.980 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.006 0.228 0.231 0.235 46 11.180 0.350 0.228 1.977 1.979 1.973 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.231 47 11.201 0.377 0.215 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.233 48 11.195 0.373 0.217 1.976 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.231 61 11.165 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.231 62 11.171 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 0.231 0.232 63 11.167 0.322 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.231 64 11.165 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.232 65 11.171 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 0.231 0.232 66 11.165 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.228 68 11.177 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.229 0.232 0.229 69 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 70 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.229 71 11.177 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.229 0.233 0.229 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.228 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 0.231 86 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 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 0.232 89 11.170 0.320 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 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.115 0.547 0.033 0.221 0.240 0.221 0.111 0.072 0.110 0.141 0.103 0.080 0.098 0.138 134 2.121 0.561 0.032 0.219 0.242 0.224 0.110 0.069 0.112 0.139 0.099 0.079 0.098 0.138 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 5. Mean atomic displacement = 0.0249 * Maximum dynamic memory allocated = 327 MB siesta: ============================== Begin CG move = 19 ============================== outcoor: Atomic coordinates (fractional): 0.46549190 0.42551984 0.38374758 1 1 O 0.50096930 0.92575030 0.38393701 1 2 O 0.98811434 0.17064070 0.37895762 1 3 O 0.98149213 0.66920221 0.37748352 1 4 O 0.64874050 0.15343043 0.38468218 1 5 O 0.64956677 0.66591860 0.37861014 1 6 O 0.81466139 0.41364198 0.37856502 1 7 O 0.80074099 0.92990937 0.38253136 1 8 O 0.17149562 0.42931916 0.38365044 1 9 O 0.15386333 0.91450561 0.37752223 1 10 O 0.31725163 0.16813759 0.38034908 1 11 O 0.31986351 0.64914841 0.38412516 1 12 O 0.64958447 0.33293983 0.36943255 2 13 Zn 0.65371430 0.81935285 0.36267363 2 14 Zn 0.98446773 0.33599746 0.36828061 2 15 Zn 0.98599174 0.83477022 0.36681806 2 16 Zn 0.31478391 0.31812888 0.36267212 2 17 Zn 0.31886706 0.82917306 0.36919288 2 18 Zn 0.46954613 0.09384901 0.36305551 2 19 Zn 0.49917277 0.58863466 0.36173176 2 20 Zn 0.15135118 0.08270788 0.36770118 2 21 Zn 0.13432426 0.59034677 0.36211512 2 22 Zn 0.83313198 0.09869537 0.36248999 2 23 Zn 0.81758509 0.57939242 0.36750782 2 24 Zn 0.64622399 0.32643384 0.32631780 1 25 O 0.65044756 0.83016714 0.32226827 1 26 O 0.98629970 0.33058861 0.32471797 1 27 O 0.98281206 0.83038523 0.32367292 1 28 O 0.31802919 0.33053242 0.32227778 1 29 O 0.32191331 0.82622649 0.32620605 1 30 O 0.48531003 0.08067346 0.32258511 1 31 O 0.48292750 0.57960627 0.32160403 1 32 O 0.15238552 0.08052973 0.32300346 1 33 O 0.15355579 0.57995593 0.32177111 1 34 O 0.81566877 0.08190451 0.32190640 1 35 O 0.81660440 0.57925943 0.32281491 1 36 O 0.81652615 0.41159876 0.31024392 2 37 Zn 0.81902610 0.91235521 0.30867451 2 38 Zn 0.14885325 0.41203587 0.30861571 2 39 Zn 0.15225828 0.91184321 0.31007831 2 40 Zn 0.48734049 0.41140490 0.30875543 2 41 Zn 0.48163678 0.91190591 0.30893419 2 42 Zn 0.65038568 0.16543357 0.30746368 2 43 Zn 0.65358601 0.66237592 0.30751619 2 44 Zn 0.31619948 0.16166766 0.30751248 2 45 Zn 0.31771828 0.66603595 0.30746163 2 46 Zn 0.98719359 0.16410125 0.30885916 2 47 Zn 0.98185897 0.66364931 0.30873822 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31948926 0.50233276 0.39519587 4 133 Al 0.65299873 0.00281522 0.39477190 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 20 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -6.3724 D Electric field for dipole correction = 0.000000 0.000000 0.001761 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.7918 -118089.6122 -118089.6122 0.0593 -4.1540 Dipole moment in unit cell = 0.0000 0.0000 2.0317 D Electric field for dipole correction = 0.000000 -0.000000 -0.000562 Ry/Bohr/e siesta: 2 -118091.0182 -118089.4344 -118089.4344 0.5008 -4.0311 Dipole moment in unit cell = 0.0000 -0.0000 -5.7738 D Electric field for dipole correction = 0.000000 0.000000 0.001596 Ry/Bohr/e siesta: 3 -118089.7485 -118089.6260 -118089.6941 0.0507 -4.1757 Dipole moment in unit cell = 0.0000 -0.0000 -4.4899 D Electric field for dipole correction = 0.000000 0.000000 0.001241 Ry/Bohr/e siesta: 4 -118089.7170 -118089.6399 -118089.6399 0.0311 -4.2226 Dipole moment in unit cell = 0.0000 -0.0000 -4.3837 D Electric field for dipole correction = 0.000000 0.000000 0.001212 Ry/Bohr/e siesta: 5 -118089.7146 -118089.6448 -118089.6448 0.0258 -4.2180 Dipole moment in unit cell = 0.0000 -0.0000 -4.3579 D Electric field for dipole correction = 0.000000 0.000000 0.001205 Ry/Bohr/e siesta: 6 -118089.7133 -118089.6702 -118089.6702 0.0132 -4.1571 Dipole moment in unit cell = 0.0000 -0.0000 -4.3834 D Electric field for dipole correction = 0.000000 0.000000 0.001212 Ry/Bohr/e siesta: 7 -118089.7081 -118089.6801 -118089.6801 0.0065 -4.1800 Dipole moment in unit cell = 0.0000 -0.0000 -4.5204 D Electric field for dipole correction = 0.000000 0.000000 0.001249 Ry/Bohr/e siesta: 8 -118089.7074 -118089.6938 -118089.6938 0.0025 -4.1827 Dipole moment in unit cell = 0.0000 -0.0000 -4.4754 D Electric field for dipole correction = 0.000000 0.000000 0.001237 Ry/Bohr/e siesta: 9 -118089.7069 -118089.6990 -118089.6990 0.0010 -4.1861 Dipole moment in unit cell = 0.0000 -0.0000 -4.4905 D Electric field for dipole correction = 0.000000 0.000000 0.001241 Ry/Bohr/e siesta: 10 -118089.7068 -118089.6998 -118089.6998 0.0010 -4.1864 Dipole moment in unit cell = 0.0000 -0.0000 -4.4877 D Electric field for dipole correction = 0.000000 0.000000 0.001240 Ry/Bohr/e siesta: 11 -118089.7067 -118089.7032 -118089.7032 0.0007 -4.1855 Dipole moment in unit cell = 0.0000 -0.0000 -4.4888 D Electric field for dipole correction = 0.000000 0.000000 0.001241 Ry/Bohr/e siesta: 12 -118089.7067 -118089.7033 -118089.7033 0.0007 -4.1853 Dipole moment in unit cell = 0.0000 -0.0000 -4.4877 D Electric field for dipole correction = 0.000000 0.000000 0.001240 Ry/Bohr/e siesta: 13 -118089.7066 -118089.7048 -118089.7048 0.0001 -4.1851 Dipole moment in unit cell = 0.0000 -0.0000 -4.4876 D Electric field for dipole correction = 0.000000 0.000000 0.001240 Ry/Bohr/e siesta: E_KS(eV) = -118089.7050 siesta: Atomic forces (eV/Ang): 1 0.167351 -0.128327 -0.177219 2 0.622603 0.264881 -0.017019 3 0.153833 0.076564 0.006097 4 -0.235946 0.140131 0.124475 5 0.036074 -0.266596 -0.195502 6 0.152104 -0.117552 0.133883 7 0.081925 -0.027471 0.043833 8 -0.284975 0.167009 -0.076978 9 -0.110477 -0.038384 -0.166391 10 0.050427 -0.089100 0.054109 11 0.004863 -0.111709 0.045584 12 0.033810 0.386774 -0.294482 13 0.001018 -0.071819 0.315198 14 -0.033276 -0.301712 0.117046 15 -0.041348 0.107190 0.120472 16 -0.030978 0.117319 0.417645 17 -0.047995 -0.093425 0.076212 18 -0.169133 0.057083 0.449785 19 -0.455727 0.095008 0.001716 20 0.294164 0.036116 -0.048300 21 -0.003443 -0.177427 0.142918 22 -0.402878 0.111890 -0.031821 23 0.448038 0.025653 -0.140657 24 -0.032156 0.102503 0.160870 25 -0.015633 0.013646 0.090843 26 -0.018328 0.029738 -0.162746 27 -0.010542 0.025870 -0.007532 28 -0.051136 0.034929 0.087130 29 0.036277 -0.062428 -0.085823 30 0.072142 0.022025 0.033338 31 0.028949 -0.053295 -0.129253 32 0.026577 0.065076 -0.128698 33 0.070640 -0.026942 0.022475 34 0.019651 0.078493 -0.054244 35 -0.046134 -0.077690 0.075795 36 -0.075769 0.100582 0.026519 37 0.101523 -0.018989 0.127529 38 0.022134 0.054678 0.051372 39 -0.009124 -0.083243 0.033230 40 -0.009922 0.113875 0.147590 41 -0.069169 -0.011600 0.059379 42 0.018132 0.032557 0.089192 43 0.017171 0.055525 0.075543 44 0.027482 -0.104983 0.017746 45 -0.100724 0.072900 0.043827 46 -0.012146 0.074357 0.030687 47 0.050466 0.047563 0.010906 48 -0.018373 -0.056750 0.049517 49 -0.110956 -0.129670 0.645025 50 -0.071090 0.015807 0.112786 51 0.049842 -0.010610 0.101563 52 0.125464 -0.097974 0.598387 53 0.052348 -0.046276 0.256267 54 -0.047296 -0.006950 0.356352 55 -0.067565 0.060007 0.348466 56 -0.080825 0.047009 0.226801 57 -0.024547 0.029493 0.466765 58 0.022255 0.005640 0.431329 59 0.096624 0.034153 0.230810 60 0.045567 0.069158 0.279371 61 0.119407 0.006482 -0.069667 62 0.074770 -0.028563 -0.011825 63 -0.037228 0.008332 -0.162493 64 0.040014 0.015670 -0.131415 65 -0.072499 -0.030375 -0.018053 66 -0.107746 0.015773 -0.066970 67 -0.050808 -0.016594 -0.223218 68 -0.104153 0.041633 -0.294865 69 -0.051453 -0.056670 -0.161640 70 0.050374 -0.054806 -0.146259 71 0.105298 0.059228 -0.298418 72 0.056434 -0.019585 -0.226597 73 -0.023604 0.007600 0.037830 74 -0.016703 0.005847 0.019035 75 0.010673 0.005295 0.074483 76 -0.004128 0.002683 0.072639 77 0.017666 0.007976 0.020080 78 0.025735 0.001726 0.030563 79 0.014590 0.001975 0.093582 80 0.021155 -0.006636 0.078788 81 0.005467 0.007050 0.042772 82 -0.005040 0.009227 0.046243 83 -0.017838 -0.010661 0.083067 84 -0.014366 0.001773 0.097052 85 0.004732 0.042702 0.066574 86 -0.002763 0.041225 0.068915 87 -0.019869 0.037307 0.049034 88 -0.017096 0.037781 0.041076 89 0.013029 0.037291 0.038832 90 0.016826 0.031189 0.051880 91 -0.015843 -0.013141 -0.132822 92 -0.013111 -0.018585 -0.133278 93 0.014170 -0.011030 -0.129959 94 0.016717 -0.023282 -0.140893 95 0.000748 -0.021836 -0.153906 96 -0.004123 -0.023847 -0.151919 97 0.004421 0.022909 0.173720 98 0.004401 0.021411 0.171240 99 -0.001010 0.021559 0.166781 100 0.000929 0.021340 0.164868 101 -0.002874 0.021317 0.173331 102 -0.003677 0.022589 0.172875 103 -0.001085 -0.020352 0.025822 104 -0.001274 -0.019451 0.027356 105 -0.001459 -0.019061 0.031508 106 -0.000339 -0.017828 0.030537 107 0.002929 -0.019052 0.026664 108 0.002875 -0.018476 0.027022 109 0.000153 -0.167270 -0.176681 110 -0.000299 -0.165390 -0.176451 111 -0.003019 -0.168328 -0.173375 112 -0.002806 -0.166145 -0.173419 113 0.001798 -0.166789 -0.175107 114 0.002181 -0.167713 -0.172925 115 -0.000757 0.068266 -0.203890 116 -0.000533 0.067452 -0.203413 117 0.002428 0.068693 -0.206016 118 0.001478 0.066510 -0.208121 119 -0.001981 0.066535 -0.208403 120 -0.002810 0.067779 -0.206100 121 -0.000184 0.066515 -0.340957 122 -0.000048 0.066785 -0.338819 123 -0.000770 0.067184 -0.336263 124 -0.000614 0.067599 -0.336092 125 0.000856 0.065784 -0.349515 126 0.000887 0.065266 -0.350997 127 -0.000040 -0.029758 -0.204744 128 0.000042 -0.030085 -0.207284 129 -0.000044 -0.030799 -0.209763 130 -0.000145 -0.030737 -0.209486 131 0.000100 -0.028849 -0.196448 132 0.000034 -0.028662 -0.195751 133 -0.077904 -0.254344 0.193732 134 -0.401860 -0.304854 -0.003104 ---------------------------------------- Tot -0.208737 -0.268018 -0.199696 ---------------------------------------- Max 0.645025 Res 0.138067 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.622603 constrained Stress-tensor-Voigt (kbar): -18.19 -18.47 -9.82 0.03 -0.39 0.02 (Free)E + p*V (eV/cell) -118038.4403 Target enthalpy (eV/cell) -118089.7050 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.754 1.814 -0.019 1.744 1.723 1.744 -0.096 -0.083 -0.101 0.006 0.005 0.004 0.006 0.008 2 6.725 1.812 -0.014 1.727 1.724 1.712 -0.091 -0.082 -0.091 0.006 0.004 0.004 0.006 0.007 3 6.785 1.854 -0.034 1.674 1.887 1.670 -0.079 -0.141 -0.077 0.006 0.007 0.005 0.006 0.006 4 6.788 1.850 -0.033 1.666 1.899 1.676 -0.079 -0.142 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.744 1.814 -0.017 1.715 1.727 1.750 -0.099 -0.083 -0.091 0.008 0.007 0.004 0.004 0.006 6 6.783 1.862 -0.037 1.665 1.864 1.688 -0.074 -0.135 -0.082 0.006 0.007 0.006 0.007 0.006 7 6.791 1.842 -0.030 1.696 1.928 1.633 -0.083 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.742 1.820 -0.019 1.732 1.716 1.731 -0.091 -0.079 -0.098 0.007 0.005 0.004 0.007 0.008 9 6.755 1.820 -0.021 1.744 1.716 1.745 -0.095 -0.082 -0.102 0.007 0.005 0.004 0.007 0.008 10 6.788 1.842 -0.030 1.689 1.931 1.635 -0.082 -0.148 -0.075 0.006 0.006 0.004 0.006 0.005 11 6.775 1.869 -0.038 1.674 1.841 1.683 -0.074 -0.131 -0.080 0.006 0.007 0.006 0.007 0.006 12 6.755 1.811 -0.018 1.735 1.720 1.758 -0.105 -0.082 -0.092 0.008 0.007 0.004 0.004 0.006 25 6.785 1.856 -0.038 1.767 1.705 1.765 -0.102 -0.098 -0.102 0.006 0.006 0.006 0.007 0.006 26 6.826 1.858 -0.045 1.785 1.738 1.771 -0.109 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 27 6.796 1.857 -0.040 1.763 1.746 1.743 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.807 1.858 -0.042 1.763 1.759 1.746 -0.102 -0.107 -0.100 0.006 0.008 0.006 0.007 0.006 29 6.822 1.858 -0.045 1.787 1.730 1.770 -0.110 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.787 1.857 -0.039 1.764 1.709 1.767 -0.101 -0.098 -0.103 0.006 0.007 0.006 0.007 0.006 31 6.816 1.858 -0.044 1.775 1.725 1.780 -0.107 -0.098 -0.107 0.007 0.008 0.006 0.007 0.007 32 6.824 1.859 -0.046 1.776 1.730 1.784 -0.108 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.799 1.858 -0.041 1.746 1.773 1.734 -0.098 -0.110 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.825 1.860 -0.046 1.776 1.736 1.780 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.820 1.859 -0.045 1.776 1.735 1.775 -0.107 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 36 6.802 1.858 -0.041 1.743 1.777 1.737 -0.098 -0.111 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.815 1.855 -0.041 1.766 1.754 1.759 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 50 6.832 1.854 -0.043 1.774 1.759 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 51 6.832 1.854 -0.043 1.774 1.759 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.766 1.754 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.830 1.854 -0.043 1.774 1.755 1.772 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.828 1.854 -0.043 1.773 1.753 1.772 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.829 1.855 -0.043 1.770 1.754 1.774 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.830 1.855 -0.044 1.769 1.762 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.762 1.761 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.821 1.855 -0.042 1.763 1.762 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.829 1.856 -0.044 1.769 1.760 1.770 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.770 1.755 1.774 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 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 81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.769 -0.105 -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 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.193 0.401 0.200 1.972 1.983 1.974 1.981 1.976 0.007 0.006 0.009 0.007 0.007 0.210 0.235 0.227 14 11.166 0.307 0.288 1.982 1.972 1.968 1.981 1.967 0.006 0.007 0.008 0.006 0.004 0.227 0.233 0.210 15 11.195 0.377 0.217 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.006 0.235 0.236 0.216 16 11.189 0.376 0.216 1.974 1.981 1.975 1.981 1.971 0.006 0.006 0.008 0.005 0.006 0.234 0.235 0.215 17 11.171 0.305 0.293 1.982 1.971 1.968 1.980 1.968 0.005 0.007 0.008 0.006 0.003 0.228 0.234 0.212 18 11.191 0.409 0.193 1.971 1.982 1.974 1.982 1.976 0.007 0.006 0.009 0.006 0.008 0.209 0.233 0.225 19 11.175 0.311 0.292 1.972 1.977 1.968 1.973 1.977 0.004 0.007 0.008 0.007 0.005 0.218 0.234 0.221 20 11.168 0.305 0.294 1.972 1.978 1.967 1.974 1.978 0.004 0.007 0.008 0.007 0.005 0.217 0.232 0.222 21 11.196 0.358 0.226 1.973 1.980 1.975 1.981 1.973 0.006 0.005 0.007 0.004 0.006 0.237 0.233 0.233 22 11.163 0.313 0.285 1.971 1.979 1.969 1.974 1.978 0.004 0.007 0.008 0.007 0.005 0.214 0.231 0.220 23 11.166 0.316 0.286 1.972 1.979 1.969 1.973 1.977 0.004 0.006 0.008 0.007 0.006 0.211 0.231 0.220 24 11.195 0.355 0.227 1.972 1.980 1.974 1.982 1.973 0.006 0.005 0.007 0.003 0.006 0.236 0.233 0.234 37 11.219 0.416 0.194 1.978 1.980 1.976 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.235 0.227 0.230 38 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 0.228 0.229 0.232 39 11.176 0.344 0.230 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.232 40 11.213 0.410 0.197 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.226 0.229 41 11.184 0.353 0.226 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.230 0.231 42 11.189 0.364 0.220 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.231 43 11.188 0.362 0.222 1.977 1.979 1.973 1.978 1.978 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.232 44 11.185 0.350 0.230 1.977 1.980 1.974 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.228 0.230 0.234 45 11.189 0.354 0.228 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.228 0.231 0.235 46 11.183 0.355 0.225 1.977 1.979 1.973 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.231 47 11.202 0.380 0.214 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.233 48 11.197 0.375 0.216 1.976 1.980 1.976 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.232 61 11.165 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.231 62 11.171 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 0.231 0.232 63 11.166 0.321 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.231 64 11.164 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.231 65 11.171 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 0.231 0.232 66 11.165 0.322 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.228 68 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 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 0.231 0.231 0.229 70 11.174 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.229 71 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.229 0.233 0.230 72 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.228 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 0.231 86 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 0.232 89 11.170 0.320 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 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.074 0.505 0.035 0.217 0.239 0.218 0.108 0.074 0.109 0.143 0.107 0.078 0.101 0.140 134 2.130 0.542 0.033 0.213 0.244 0.217 0.116 0.074 0.117 0.145 0.107 0.077 0.103 0.142 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 329 MB siesta: ============================== Begin CG move = 20 ============================== outcoor: Atomic coordinates (fractional): 0.46283475 0.42536452 0.38367919 1 1 O 0.49978534 0.92480287 0.38395258 1 2 O 0.98933059 0.17382875 0.37946061 1 3 O 0.97952120 0.66901037 0.37814645 1 4 O 0.64839859 0.15576990 0.38452604 1 5 O 0.64902313 0.66421461 0.37965794 1 6 O 0.81513355 0.41087688 0.37890830 1 7 O 0.80153454 0.92785967 0.38250024 1 8 O 0.17419321 0.43050067 0.38351309 1 9 O 0.15498421 0.91353853 0.37793257 1 10 O 0.31710576 0.16761393 0.38115401 1 11 O 0.32068268 0.64610165 0.38358202 1 12 O 0.64861249 0.33248428 0.37044983 2 13 Zn 0.65434453 0.81945005 0.36254326 2 14 Zn 0.98535467 0.33847243 0.36847249 2 15 Zn 0.98267085 0.83747865 0.36745095 2 16 Zn 0.31430061 0.31684365 0.36265576 2 17 Zn 0.32376318 0.82863123 0.37013487 2 18 Zn 0.46798973 0.09270573 0.36250612 2 19 Zn 0.50212281 0.58801626 0.36142078 2 20 Zn 0.15214031 0.08069192 0.36814276 2 21 Zn 0.13107104 0.59062686 0.36200643 2 22 Zn 0.83590455 0.09547877 0.36235153 2 23 Zn 0.81695130 0.57800803 0.36786758 2 24 Zn 0.64555423 0.32584504 0.32674404 1 25 O 0.65049108 0.82996675 0.32270244 1 26 O 0.98624135 0.33064490 0.32504055 1 27 O 0.98270381 0.83039886 0.32402261 1 28 O 0.31770080 0.33054503 0.32246195 1 29 O 0.32269895 0.82600935 0.32672223 1 30 O 0.48503227 0.08110328 0.32257598 1 31 O 0.48364912 0.57928778 0.32154231 1 32 O 0.15278724 0.08052857 0.32288895 1 33 O 0.15318963 0.57982861 0.32183062 1 34 O 0.81573768 0.08248916 0.32200675 1 35 O 0.81616644 0.57920208 0.32263392 1 36 O 0.81512648 0.41123787 0.31064644 2 37 Zn 0.81882263 0.91184205 0.30875654 2 38 Zn 0.14901974 0.41244759 0.30864390 2 39 Zn 0.15291762 0.91076815 0.31039827 2 40 Zn 0.48816451 0.41104451 0.30896320 2 41 Zn 0.48147897 0.91154607 0.30909442 2 42 Zn 0.65015409 0.16626130 0.30753884 2 43 Zn 0.65347018 0.66301225 0.30689465 2 44 Zn 0.31672230 0.16147954 0.30691585 2 45 Zn 0.31756180 0.66761316 0.30770756 2 46 Zn 0.98708061 0.16376241 0.30891825 2 47 Zn 0.98208971 0.66423367 0.30873277 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31967418 0.50360552 0.39416018 4 133 Al 0.65194453 0.00326127 0.39270112 4 134 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 -7.1346 D Electric field for dipole correction = 0.000000 0.000000 0.001972 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.6969 -118089.4245 -118089.4245 0.0762 -4.2063 Dipole moment in unit cell = 0.0000 0.0000 1.8659 D Electric field for dipole correction = 0.000000 -0.000000 -0.000516 Ry/Bohr/e siesta: 2 -118091.1186 -118089.1221 -118089.1221 0.1820 -3.9557 Dipole moment in unit cell = 0.0000 -0.0000 -5.2671 D Electric field for dipole correction = 0.000000 0.000000 0.001456 Ry/Bohr/e siesta: 3 -118089.5693 -118089.4671 -118089.5105 0.0503 -4.2606 Dipole moment in unit cell = 0.0000 -0.0000 -4.7470 D Electric field for dipole correction = 0.000000 0.000000 0.001312 Ry/Bohr/e siesta: 4 -118089.5722 -118089.4691 -118089.4691 0.0450 -4.2635 Dipole moment in unit cell = 0.0000 -0.0000 -4.6546 D Electric field for dipole correction = 0.000000 0.000000 0.001287 Ry/Bohr/e siesta: 5 -118089.5563 -118089.4823 -118089.4823 0.0272 -4.2084 Dipole moment in unit cell = 0.0000 -0.0000 -4.9614 D Electric field for dipole correction = 0.000000 0.000000 0.001371 Ry/Bohr/e siesta: 6 -118089.5605 -118089.4886 -118089.4886 0.0171 -4.1343 Dipole moment in unit cell = 0.0000 -0.0000 -4.8910 D Electric field for dipole correction = 0.000000 0.000000 0.001352 Ry/Bohr/e siesta: 7 -118089.5492 -118089.5058 -118089.5058 0.0075 -4.1885 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: 8 -118089.5477 -118089.5169 -118089.5169 0.0041 -4.2067 Dipole moment in unit cell = 0.0000 -0.0000 -5.0811 D Electric field for dipole correction = 0.000000 0.000000 0.001404 Ry/Bohr/e siesta: 9 -118089.5453 -118089.5265 -118089.5265 0.0012 -4.1979 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: 10 -118089.5454 -118089.5273 -118089.5273 0.0013 -4.1981 Dipole moment in unit cell = 0.0000 -0.0000 -5.0700 D Electric field for dipole correction = 0.000000 0.000000 0.001401 Ry/Bohr/e siesta: 11 -118089.5453 -118089.5363 -118089.5363 0.0010 -4.1996 Dipole moment in unit cell = 0.0000 -0.0000 -5.0691 D Electric field for dipole correction = 0.000000 0.000000 0.001401 Ry/Bohr/e siesta: 12 -118089.5453 -118089.5369 -118089.5369 0.0009 -4.1989 Dipole moment in unit cell = 0.0000 -0.0000 -5.0776 D Electric field for dipole correction = 0.000000 0.000000 0.001403 Ry/Bohr/e siesta: 13 -118089.5451 -118089.5404 -118089.5404 0.0002 -4.1981 Dipole moment in unit cell = 0.0000 -0.0000 -5.0791 D Electric field for dipole correction = 0.000000 0.000000 0.001404 Ry/Bohr/e siesta: E_KS(eV) = -118089.5414 siesta: Atomic forces (eV/Ang): 1 0.900138 -0.416396 -0.379901 2 0.633253 0.231992 -0.170024 3 -0.016203 -0.614892 -0.228172 4 -0.188548 0.377148 -0.050625 5 0.045029 -0.764599 -0.285166 6 0.219376 0.385170 -0.086809 7 -0.075576 0.484061 0.056914 8 -0.387250 0.357831 -0.151534 9 -0.848251 -0.369558 -0.394313 10 0.096939 -0.329668 -0.056930 11 0.268842 -0.203756 -0.257254 12 0.004294 1.691148 -0.626581 13 -0.069165 -0.110203 -0.008014 14 -0.059178 -1.220802 0.422285 15 0.100864 -0.312860 0.110084 16 0.550574 -0.408389 0.416523 17 -0.083358 -0.210760 0.218591 18 -0.438011 0.086872 0.164709 19 -1.032942 0.361544 0.210024 20 0.510437 0.073124 0.104051 21 -0.213892 0.055621 0.075173 22 -0.401234 0.159645 0.049093 23 1.144888 0.941051 0.025520 24 -0.023976 0.213601 0.086763 25 -0.003660 0.071574 0.073623 26 -0.038834 0.053460 -0.463776 27 -0.003697 0.045855 -0.149597 28 -0.087122 0.073204 0.079830 29 0.092942 -0.144520 -0.274398 30 0.101564 0.130441 -0.002469 31 0.076308 -0.173581 -0.348118 32 -0.017017 0.190705 -0.270871 33 0.119477 -0.078275 0.057840 34 0.064187 0.188021 -0.134924 35 -0.117488 -0.249502 -0.030150 36 -0.101592 0.214464 0.100906 37 0.238946 -0.025078 0.178429 38 0.093167 0.189528 0.011701 39 -0.070012 -0.226117 0.077889 40 -0.063442 0.335359 0.243378 41 -0.125475 -0.004602 0.006188 42 -0.003414 0.106052 0.013394 43 0.100957 0.150461 0.066831 44 0.058047 -0.295545 0.481369 45 -0.259477 0.182679 0.513218 46 0.028792 0.067709 -0.026578 47 0.134085 0.177221 0.022275 48 -0.071953 -0.133340 0.079344 49 -0.128290 -0.132849 0.695086 50 -0.095013 -0.006283 0.188344 51 0.059327 -0.018571 0.094366 52 0.135404 -0.117214 0.670987 53 0.052998 -0.056774 0.309455 54 -0.029882 -0.016597 0.454923 55 -0.081300 0.038605 0.389786 56 -0.087299 0.099547 0.026815 57 -0.026101 0.017562 0.471686 58 0.011715 0.031185 0.427458 59 0.116361 0.037920 0.023634 60 0.057523 0.085100 0.367074 61 0.129106 0.025215 -0.066970 62 0.117836 -0.087651 -0.007017 63 -0.006291 0.003725 -0.186736 64 -0.009661 -0.022384 -0.126578 65 -0.113664 -0.056050 -0.011565 66 -0.099440 0.005642 -0.051724 67 -0.048371 0.035338 -0.222598 68 -0.130070 0.032237 -0.298401 69 -0.070755 -0.040890 -0.130998 70 0.076615 -0.053735 -0.147180 71 0.122297 0.085590 -0.285528 72 0.056496 0.012207 -0.268829 73 -0.026734 0.001519 0.039918 74 -0.022986 0.016029 0.022396 75 0.008042 0.002972 0.085874 76 0.001959 0.009224 0.078019 77 0.023485 0.009378 0.023956 78 0.025914 0.004257 0.025948 79 0.015352 -0.004820 0.093840 80 0.026846 -0.003182 0.075522 81 0.008026 0.005383 0.030422 82 -0.009761 0.011336 0.045383 83 -0.021387 -0.014088 0.070674 84 -0.015157 -0.000653 0.111193 85 0.004185 0.049302 0.068702 86 -0.000004 0.039597 0.069288 87 -0.022640 0.041156 0.041120 88 -0.020852 0.037203 0.042976 89 0.016360 0.044952 0.038034 90 0.017820 0.026058 0.041669 91 -0.019978 -0.013983 -0.129753 92 -0.012886 -0.019791 -0.132401 93 0.014956 -0.016393 -0.124240 94 0.021749 -0.021283 -0.144551 95 0.004094 -0.026021 -0.151451 96 -0.009363 -0.025325 -0.156395 97 0.005143 0.021749 0.174854 98 0.005219 0.021885 0.171330 99 -0.001036 0.019814 0.166262 100 0.000392 0.022060 0.164704 101 -0.003574 0.019390 0.173645 102 -0.003962 0.024050 0.174685 103 -0.001476 -0.019386 0.024276 104 -0.002246 -0.019992 0.028830 105 -0.001791 -0.018314 0.031097 106 0.000474 -0.017846 0.032705 107 0.003680 -0.018805 0.025124 108 0.003002 -0.018487 0.027540 109 0.000361 -0.166237 -0.177645 110 -0.000892 -0.166232 -0.176894 111 -0.003643 -0.167826 -0.173793 112 -0.003000 -0.167192 -0.173120 113 0.002200 -0.165843 -0.175393 114 0.002970 -0.168959 -0.173203 115 -0.000703 0.069030 -0.203017 116 -0.000230 0.066785 -0.203468 117 0.002864 0.069477 -0.205435 118 0.001798 0.066109 -0.209301 119 -0.002464 0.067547 -0.208452 120 -0.003430 0.067063 -0.206193 121 -0.000238 0.066215 -0.340942 122 0.000077 0.067092 -0.338722 123 -0.000893 0.066878 -0.336360 124 -0.000810 0.067882 -0.336073 125 0.001033 0.065400 -0.349605 126 0.000947 0.065565 -0.351095 127 -0.000045 -0.029731 -0.204636 128 0.000058 -0.030033 -0.207164 129 -0.000059 -0.030797 -0.209664 130 -0.000168 -0.030718 -0.209372 131 0.000119 -0.028873 -0.196343 132 0.000042 -0.028649 -0.195646 133 0.008335 -0.853738 0.987378 134 -0.295353 -0.007958 0.869970 ---------------------------------------- Tot 0.511620 0.135172 -0.477768 ---------------------------------------- Max 1.691148 Res 0.245808 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.691148 constrained Stress-tensor-Voigt (kbar): -18.15 -18.35 -10.10 -0.07 -0.47 -0.03 (Free)E + p*V (eV/cell) -118038.1410 Target enthalpy (eV/cell) -118089.5414 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.771 1.814 -0.021 1.750 1.732 1.759 -0.099 -0.085 -0.107 0.006 0.005 0.004 0.006 0.008 2 6.728 1.809 -0.014 1.723 1.737 1.705 -0.089 -0.083 -0.089 0.006 0.005 0.004 0.006 0.008 3 6.771 1.856 -0.033 1.662 1.878 1.672 -0.076 -0.139 -0.078 0.006 0.007 0.005 0.006 0.006 4 6.780 1.853 -0.033 1.664 1.889 1.674 -0.079 -0.140 -0.076 0.006 0.006 0.005 0.006 0.006 5 6.728 1.808 -0.013 1.685 1.733 1.744 -0.089 -0.081 -0.087 0.008 0.007 0.004 0.004 0.006 6 6.769 1.867 -0.037 1.662 1.844 1.688 -0.075 -0.132 -0.080 0.005 0.007 0.006 0.007 0.006 7 6.793 1.841 -0.030 1.705 1.925 1.629 -0.085 -0.148 -0.072 0.007 0.006 0.004 0.006 0.005 8 6.745 1.819 -0.019 1.726 1.735 1.721 -0.090 -0.082 -0.096 0.007 0.005 0.004 0.007 0.008 9 6.776 1.820 -0.024 1.750 1.725 1.765 -0.098 -0.084 -0.110 0.007 0.005 0.004 0.007 0.008 10 6.782 1.842 -0.029 1.688 1.928 1.631 -0.081 -0.147 -0.075 0.006 0.006 0.003 0.006 0.005 11 6.763 1.873 -0.038 1.673 1.823 1.682 -0.074 -0.128 -0.080 0.005 0.007 0.006 0.007 0.006 12 6.785 1.814 -0.023 1.771 1.730 1.758 -0.118 -0.083 -0.094 0.008 0.008 0.003 0.004 0.006 25 6.784 1.857 -0.038 1.764 1.709 1.762 -0.101 -0.099 -0.101 0.006 0.006 0.006 0.007 0.006 26 6.827 1.858 -0.046 1.790 1.731 1.774 -0.111 -0.098 -0.107 0.007 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.039 1.761 1.743 1.741 -0.101 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.803 1.858 -0.042 1.762 1.756 1.742 -0.102 -0.107 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.820 1.858 -0.044 1.788 1.728 1.769 -0.110 -0.098 -0.105 0.006 0.008 0.006 0.008 0.007 30 6.785 1.857 -0.039 1.762 1.710 1.764 -0.100 -0.099 -0.102 0.006 0.007 0.006 0.007 0.006 31 6.819 1.859 -0.045 1.778 1.720 1.785 -0.108 -0.097 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.824 1.859 -0.046 1.774 1.729 1.786 -0.107 -0.098 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.793 1.859 -0.040 1.742 1.771 1.730 -0.097 -0.109 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.825 1.860 -0.046 1.774 1.738 1.781 -0.107 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.820 1.860 -0.045 1.778 1.730 1.777 -0.108 -0.099 -0.107 0.007 0.008 0.006 0.008 0.007 36 6.797 1.858 -0.040 1.737 1.776 1.737 -0.096 -0.110 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.812 1.855 -0.041 1.762 1.755 1.757 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.830 1.854 -0.043 1.774 1.757 1.771 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 51 6.831 1.854 -0.043 1.774 1.759 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.765 1.754 1.758 -0.103 -0.104 -0.103 0.007 0.007 0.006 0.007 0.006 53 6.828 1.854 -0.042 1.772 1.755 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.772 1.751 1.771 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.828 1.855 -0.043 1.771 1.753 1.773 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.835 1.856 -0.045 1.773 1.760 1.776 -0.107 -0.106 -0.108 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.762 1.761 1.761 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.821 1.855 -0.042 1.763 1.762 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.834 1.856 -0.045 1.773 1.759 1.774 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 60 6.827 1.855 -0.043 1.769 1.755 1.773 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 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 81 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 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 83 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.819 1.855 -0.041 1.767 1.746 1.771 -0.105 -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 11.184 0.393 0.200 1.971 1.983 1.975 1.981 1.975 0.007 0.005 0.009 0.007 0.008 0.211 0.233 0.226 14 11.168 0.304 0.295 1.981 1.972 1.967 1.980 1.968 0.006 0.007 0.008 0.007 0.004 0.229 0.233 0.209 15 11.189 0.366 0.220 1.975 1.981 1.975 1.981 1.970 0.006 0.005 0.008 0.005 0.006 0.236 0.236 0.217 16 11.193 0.381 0.212 1.975 1.982 1.975 1.981 1.971 0.007 0.005 0.008 0.005 0.007 0.235 0.233 0.217 17 11.167 0.304 0.293 1.982 1.971 1.967 1.980 1.969 0.005 0.007 0.008 0.006 0.003 0.228 0.232 0.211 18 11.186 0.408 0.189 1.972 1.983 1.975 1.982 1.976 0.007 0.006 0.009 0.006 0.008 0.210 0.229 0.226 19 11.179 0.311 0.299 1.971 1.977 1.966 1.972 1.977 0.004 0.007 0.008 0.008 0.005 0.216 0.233 0.223 20 11.170 0.304 0.298 1.972 1.977 1.966 1.973 1.978 0.004 0.007 0.008 0.007 0.005 0.218 0.232 0.221 21 11.211 0.371 0.222 1.973 1.980 1.975 1.982 1.973 0.006 0.005 0.007 0.003 0.006 0.239 0.233 0.235 22 11.162 0.315 0.285 1.971 1.979 1.969 1.974 1.978 0.004 0.007 0.008 0.007 0.005 0.213 0.230 0.218 23 11.176 0.325 0.287 1.971 1.978 1.968 1.973 1.978 0.004 0.007 0.008 0.007 0.006 0.210 0.232 0.221 24 11.207 0.366 0.224 1.972 1.980 1.975 1.982 1.974 0.006 0.005 0.007 0.003 0.006 0.238 0.233 0.236 37 11.225 0.424 0.190 1.978 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.231 38 11.181 0.353 0.226 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.230 0.232 39 11.177 0.346 0.229 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.232 40 11.220 0.421 0.192 1.978 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.235 0.226 0.229 41 11.187 0.357 0.225 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.232 42 11.195 0.370 0.218 1.978 1.979 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.231 43 11.188 0.362 0.222 1.977 1.979 1.973 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.231 0.230 0.231 44 11.185 0.348 0.231 1.977 1.979 1.973 1.979 1.978 0.005 0.005 0.006 0.005 0.005 0.227 0.231 0.235 45 11.188 0.351 0.230 1.977 1.979 1.973 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.231 0.234 46 11.188 0.362 0.222 1.977 1.978 1.974 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.231 47 11.203 0.383 0.212 1.976 1.980 1.975 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.233 48 11.200 0.378 0.214 1.976 1.980 1.976 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.233 61 11.165 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 62 11.170 0.327 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.231 0.231 63 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 0.229 0.231 0.231 64 11.163 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.230 65 11.170 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.231 0.231 66 11.164 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.231 67 11.169 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 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 0.233 0.230 69 11.177 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.229 70 11.175 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.229 71 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 0.229 0.233 0.231 72 11.170 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.228 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 0.231 86 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 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 0.232 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.012 0.444 0.040 0.210 0.239 0.213 0.100 0.078 0.107 0.145 0.112 0.076 0.106 0.142 134 2.154 0.523 0.034 0.203 0.248 0.205 0.129 0.082 0.126 0.153 0.117 0.075 0.110 0.150 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 331 MB siesta: ============================== Begin CG move = 21 ============================== outcoor: Atomic coordinates (fractional): 0.46503297 0.42549301 0.38373577 1 1 O 0.50076482 0.92558666 0.38393970 1 2 O 0.98832441 0.17119132 0.37904449 1 3 O 0.98115172 0.66916908 0.37759801 1 4 O 0.64868145 0.15383449 0.38465521 1 5 O 0.64947287 0.66562429 0.37879111 1 6 O 0.81474294 0.41316441 0.37862431 1 7 O 0.80087805 0.92955535 0.38252599 1 8 O 0.17196153 0.42952322 0.38362672 1 9 O 0.15405692 0.91433858 0.37759310 1 10 O 0.31722644 0.16804714 0.38048811 1 11 O 0.32000499 0.64862219 0.38403135 1 12 O 0.64941659 0.33286115 0.36960825 2 13 Zn 0.65382315 0.81936964 0.36265111 2 14 Zn 0.98462092 0.33642493 0.36831375 2 15 Zn 0.98541817 0.83523801 0.36692737 2 16 Zn 0.31470043 0.31790690 0.36266929 2 17 Zn 0.31971270 0.82907948 0.36935558 2 18 Zn 0.46927732 0.09365155 0.36296063 2 19 Zn 0.49968228 0.58852786 0.36167805 2 20 Zn 0.15148748 0.08235970 0.36777745 2 21 Zn 0.13376238 0.59039515 0.36209635 2 22 Zn 0.83361084 0.09813982 0.36246608 2 23 Zn 0.81747563 0.57915331 0.36756996 2 24 Zn 0.64610832 0.32633215 0.32639142 1 25 O 0.65045507 0.83013253 0.32234326 1 26 O 0.98628962 0.33059833 0.32477369 1 27 O 0.98279337 0.83038759 0.32373332 1 28 O 0.31797248 0.33053460 0.32230959 1 29 O 0.32204901 0.82618898 0.32629520 1 30 O 0.48526206 0.08074770 0.32258353 1 31 O 0.48305214 0.57955126 0.32159337 1 32 O 0.15245490 0.08052953 0.32298368 1 33 O 0.15349254 0.57993394 0.32178138 1 34 O 0.81568067 0.08200549 0.32192374 1 35 O 0.81652876 0.57924953 0.32278365 1 36 O 0.81628441 0.41153643 0.31031344 2 37 Zn 0.81899096 0.91226658 0.30868867 2 38 Zn 0.14888201 0.41210698 0.30862058 2 39 Zn 0.15237216 0.91165753 0.31013357 2 40 Zn 0.48748281 0.41134266 0.30879132 2 41 Zn 0.48160952 0.91184376 0.30896186 2 42 Zn 0.65034568 0.16557653 0.30747666 2 43 Zn 0.65356600 0.66248582 0.30740884 2 44 Zn 0.31628978 0.16163516 0.30740943 2 45 Zn 0.31769126 0.66630836 0.30750411 2 46 Zn 0.98717408 0.16404273 0.30886937 2 47 Zn 0.98189882 0.66375024 0.30873728 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31952120 0.50255259 0.39501699 4 133 Al 0.65281665 0.00289226 0.39441424 4 134 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 -1.8804 D Electric field for dipole correction = 0.000000 0.000000 0.000520 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.9061 -118089.6332 -118089.6332 0.0734 -4.1648 Dipole moment in unit cell = 0.0000 -0.0000 -14.2934 D Electric field for dipole correction = 0.000000 0.000000 0.003951 Ry/Bohr/e siesta: 2 -118092.4425 -118089.0220 -118089.0220 0.5766 -3.4790 Dipole moment in unit cell = 0.0000 -0.0000 -3.1270 D Electric field for dipole correction = 0.000000 0.000000 0.000864 Ry/Bohr/e siesta: 3 -118089.7845 -118089.6426 -118089.7128 0.0548 -4.1949 Dipole moment in unit cell = 0.0000 -0.0000 -4.5596 D Electric field for dipole correction = 0.000000 0.000000 0.001260 Ry/Bohr/e siesta: 4 -118089.7279 -118089.6327 -118089.6327 0.0412 -4.1414 Dipole moment in unit cell = 0.0000 -0.0000 -4.6561 D Electric field for dipole correction = 0.000000 0.000000 0.001287 Ry/Bohr/e siesta: 5 -118089.7251 -118089.6339 -118089.6339 0.0391 -4.1415 Dipole moment in unit cell = 0.0000 -0.0000 -4.7352 D Electric field for dipole correction = 0.000000 0.000000 0.001309 Ry/Bohr/e siesta: 6 -118089.7218 -118089.6702 -118089.6702 0.0160 -4.2253 Dipole moment in unit cell = 0.0000 -0.0000 -4.6990 D Electric field for dipole correction = 0.000000 0.000000 0.001299 Ry/Bohr/e siesta: 7 -118089.7178 -118089.6848 -118089.6848 0.0099 -4.2163 Dipole moment in unit cell = 0.0000 -0.0000 -4.5432 D Electric field for dipole correction = 0.000000 0.000000 0.001256 Ry/Bohr/e siesta: 8 -118089.7152 -118089.6998 -118089.6998 0.0026 -4.1914 Dipole moment in unit cell = 0.0000 -0.0000 -4.5549 D Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e siesta: 9 -118089.7139 -118089.7062 -118089.7062 0.0018 -4.1875 Dipole moment in unit cell = 0.0000 -0.0000 -4.5889 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 10 -118089.7136 -118089.7060 -118089.7060 0.0013 -4.1849 Dipole moment in unit cell = 0.0000 -0.0000 -4.5827 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 11 -118089.7136 -118089.7095 -118089.7095 0.0009 -4.1868 Dipole moment in unit cell = 0.0000 -0.0000 -4.5816 D Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e siesta: 12 -118089.7137 -118089.7098 -118089.7098 0.0008 -4.1869 Dipole moment in unit cell = 0.0000 -0.0000 -4.5852 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 13 -118089.7135 -118089.7115 -118089.7115 0.0002 -4.1866 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: E_KS(eV) = -118089.7116 siesta: Atomic forces (eV/Ang): 1 0.287734 -0.173271 -0.214738 2 0.620440 0.253880 -0.044575 3 0.122610 -0.042070 -0.038792 4 -0.226892 0.187385 0.105378 5 0.039078 -0.352707 -0.212572 6 0.172334 -0.022178 0.079770 7 0.055242 0.055484 0.046569 8 -0.294418 0.196560 -0.093600 9 -0.235524 -0.093488 -0.204604 10 0.061454 -0.132885 0.038781 11 0.051861 -0.127267 -0.012256 12 0.027648 0.583141 -0.333343 13 -0.006689 -0.087617 0.253663 14 -0.038652 -0.467621 0.169024 15 -0.017030 0.060505 0.114682 16 0.055715 0.066413 0.443408 17 -0.056210 -0.103302 0.102747 18 -0.279912 0.061570 0.417969 19 -0.552185 0.142160 0.061491 20 0.336368 0.036038 -0.026082 21 -0.038282 -0.153915 0.123392 22 -0.438773 0.114956 -0.024056 23 0.590283 0.176944 -0.116366 24 -0.033363 0.112208 0.149499 25 -0.011724 0.022065 0.085752 26 -0.021443 0.033968 -0.212792 27 -0.009585 0.028479 -0.032824 28 -0.058225 0.042344 0.086832 29 0.046507 -0.076253 -0.118134 30 0.076626 0.038803 0.023489 31 0.036328 -0.074460 -0.164627 32 0.018570 0.086854 -0.153354 33 0.078789 -0.036273 0.028862 34 0.027505 0.097292 -0.068006 35 -0.058481 -0.108332 0.057927 36 -0.080723 0.120835 0.039262 37 0.131939 -0.019752 0.138124 38 0.034558 0.077225 0.043078 39 -0.023896 -0.109688 0.035702 40 -0.023822 0.153974 0.156489 41 -0.079381 -0.009920 0.048749 42 0.014582 0.042817 0.080601 43 0.040150 0.070627 0.076843 44 0.036261 -0.136788 0.096509 45 -0.127765 0.100691 0.122174 46 -0.007539 0.073879 0.015805 47 0.064141 0.068756 0.016297 48 -0.031105 -0.077741 0.053186 49 -0.113966 -0.129955 0.655014 50 -0.075281 0.011909 0.126566 51 0.051476 -0.011949 0.100743 52 0.127101 -0.101070 0.612374 53 0.052531 -0.047944 0.266030 54 -0.044178 -0.008463 0.374147 55 -0.069978 0.055968 0.356218 56 -0.081702 0.056023 0.197054 57 -0.024767 0.027183 0.468253 58 0.020144 0.010075 0.431426 59 0.100084 0.034340 0.199301 60 0.047741 0.071891 0.295201 61 0.121120 0.009848 -0.069628 62 0.082190 -0.038919 -0.011280 63 -0.031997 0.007679 -0.166942 64 0.031357 0.008978 -0.130999 65 -0.079556 -0.034838 -0.017154 66 -0.106302 0.014016 -0.064758 67 -0.050346 -0.007453 -0.223627 68 -0.108706 0.039961 -0.295828 69 -0.054985 -0.053917 -0.156384 70 0.055044 -0.054624 -0.146801 71 0.108293 0.063754 -0.296492 72 0.056416 -0.013882 -0.234743 73 -0.024177 0.006509 0.038473 74 -0.017816 0.007640 0.019905 75 0.010246 0.004876 0.076779 76 -0.003041 0.003861 0.073884 77 0.018707 0.008163 0.021007 78 0.025771 0.002173 0.030025 79 0.014766 0.000763 0.093847 80 0.022194 -0.006046 0.078530 81 0.005907 0.006807 0.040846 82 -0.005860 0.009600 0.046335 83 -0.018496 -0.011234 0.081136 84 -0.014533 0.001364 0.099861 85 0.004634 0.043856 0.066775 86 -0.002284 0.040952 0.068799 87 -0.020373 0.037973 0.047492 88 -0.017770 0.037688 0.041183 89 0.013631 0.038636 0.038505 90 0.017015 0.030291 0.049920 91 -0.016595 -0.013293 -0.132511 92 -0.013085 -0.018790 -0.133361 93 0.014321 -0.011981 -0.129203 94 0.017615 -0.022924 -0.141756 95 0.001349 -0.022569 -0.153726 96 -0.005053 -0.024105 -0.152948 97 0.004564 0.022713 0.174054 98 0.004548 0.021491 0.171376 99 -0.001017 0.021264 0.166786 100 0.000838 0.021442 0.164955 101 -0.003019 0.020979 0.173518 102 -0.003722 0.022813 0.173321 103 -0.001160 -0.020193 0.025625 104 -0.001446 -0.019549 0.027658 105 -0.001512 -0.018951 0.031527 106 -0.000194 -0.017827 0.030981 107 0.003062 -0.019002 0.026463 108 0.002910 -0.018472 0.027186 109 0.000192 -0.167101 -0.176875 110 -0.000402 -0.165536 -0.176557 111 -0.003127 -0.168250 -0.173477 112 -0.002840 -0.166328 -0.173396 113 0.001867 -0.166633 -0.175181 114 0.002318 -0.167928 -0.173006 115 -0.000750 0.068422 -0.203732 116 -0.000484 0.067359 -0.203408 117 0.002507 0.068850 -0.205915 118 0.001534 0.066468 -0.208311 119 -0.002068 0.066736 -0.208409 120 -0.002920 0.067678 -0.206105 121 -0.000207 0.066454 -0.340926 122 -0.000025 0.066831 -0.338792 123 -0.000794 0.067133 -0.336257 124 -0.000665 0.067647 -0.336078 125 0.000888 0.065720 -0.349510 126 0.000908 0.065320 -0.350997 127 -0.000042 -0.029768 -0.204783 128 0.000045 -0.030088 -0.207320 129 -0.000047 -0.030814 -0.209803 130 -0.000150 -0.030748 -0.209524 131 0.000104 -0.028870 -0.196486 132 0.000036 -0.028673 -0.195790 133 -0.067036 -0.335906 0.322121 134 -0.386277 -0.255323 0.151259 ---------------------------------------- Tot -0.159670 -0.191495 -0.214993 ---------------------------------------- Max 0.655014 Res 0.148520 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.620440 constrained Stress-tensor-Voigt (kbar): -18.18 -18.42 -9.85 0.01 -0.41 0.01 (Free)E + p*V (eV/cell) -118038.4790 Target enthalpy (eV/cell) -118089.7116 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.757 1.814 -0.019 1.745 1.724 1.746 -0.097 -0.083 -0.102 0.006 0.005 0.004 0.006 0.008 2 6.726 1.812 -0.014 1.726 1.726 1.711 -0.091 -0.082 -0.091 0.006 0.004 0.004 0.006 0.008 3 6.783 1.854 -0.034 1.672 1.886 1.671 -0.079 -0.140 -0.077 0.006 0.007 0.005 0.006 0.006 4 6.787 1.851 -0.033 1.666 1.897 1.675 -0.079 -0.142 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.742 1.813 -0.017 1.710 1.728 1.749 -0.097 -0.083 -0.091 0.008 0.007 0.004 0.004 0.006 6 6.780 1.863 -0.037 1.665 1.861 1.688 -0.074 -0.134 -0.081 0.006 0.007 0.006 0.007 0.006 7 6.792 1.842 -0.030 1.698 1.927 1.632 -0.083 -0.148 -0.073 0.007 0.006 0.004 0.006 0.005 8 6.743 1.820 -0.019 1.731 1.720 1.730 -0.091 -0.080 -0.098 0.007 0.005 0.004 0.007 0.008 9 6.759 1.820 -0.021 1.745 1.718 1.748 -0.095 -0.082 -0.104 0.007 0.005 0.004 0.007 0.008 10 6.787 1.842 -0.030 1.689 1.931 1.634 -0.082 -0.148 -0.075 0.006 0.006 0.003 0.006 0.005 11 6.773 1.870 -0.038 1.674 1.838 1.683 -0.074 -0.131 -0.080 0.006 0.007 0.006 0.007 0.006 12 6.760 1.811 -0.019 1.741 1.722 1.758 -0.107 -0.082 -0.093 0.008 0.008 0.004 0.004 0.006 25 6.785 1.856 -0.038 1.767 1.706 1.765 -0.102 -0.098 -0.102 0.006 0.006 0.006 0.007 0.006 26 6.826 1.859 -0.046 1.785 1.737 1.772 -0.109 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 27 6.795 1.857 -0.040 1.762 1.745 1.743 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.806 1.858 -0.042 1.763 1.758 1.745 -0.102 -0.107 -0.099 0.006 0.008 0.006 0.007 0.006 29 6.821 1.858 -0.045 1.787 1.730 1.770 -0.110 -0.098 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.787 1.857 -0.039 1.764 1.709 1.767 -0.101 -0.099 -0.102 0.006 0.007 0.006 0.007 0.006 31 6.817 1.858 -0.044 1.776 1.724 1.781 -0.107 -0.098 -0.107 0.007 0.008 0.006 0.007 0.007 32 6.824 1.859 -0.046 1.776 1.730 1.785 -0.107 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.798 1.858 -0.041 1.745 1.773 1.734 -0.098 -0.110 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.825 1.860 -0.046 1.775 1.737 1.780 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.820 1.860 -0.045 1.776 1.734 1.775 -0.107 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 36 6.801 1.858 -0.041 1.742 1.777 1.737 -0.097 -0.111 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.815 1.855 -0.041 1.765 1.754 1.759 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 50 6.831 1.854 -0.043 1.774 1.758 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 51 6.832 1.854 -0.043 1.774 1.759 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.766 1.754 1.760 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.829 1.854 -0.043 1.774 1.755 1.771 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.827 1.854 -0.043 1.773 1.753 1.772 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.828 1.855 -0.043 1.770 1.754 1.774 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.770 1.761 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.762 1.761 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.821 1.855 -0.042 1.763 1.762 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.770 1.760 1.771 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.829 1.855 -0.043 1.770 1.755 1.774 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 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 81 6.818 1.855 -0.042 1.767 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 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 83 6.819 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 84 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 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 11.192 0.399 0.200 1.972 1.983 1.975 1.981 1.976 0.007 0.006 0.009 0.007 0.007 0.210 0.235 0.227 14 11.166 0.307 0.289 1.982 1.972 1.968 1.981 1.967 0.006 0.007 0.008 0.006 0.004 0.228 0.233 0.210 15 11.194 0.375 0.217 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.006 0.235 0.236 0.216 16 11.190 0.377 0.215 1.974 1.981 1.975 1.981 1.971 0.006 0.006 0.008 0.005 0.006 0.234 0.234 0.215 17 11.170 0.305 0.293 1.982 1.971 1.968 1.980 1.969 0.005 0.007 0.008 0.006 0.003 0.228 0.234 0.211 18 11.191 0.409 0.192 1.971 1.982 1.974 1.982 1.976 0.007 0.006 0.009 0.006 0.008 0.209 0.232 0.225 19 11.176 0.311 0.293 1.972 1.977 1.968 1.973 1.977 0.004 0.007 0.008 0.007 0.005 0.217 0.234 0.222 20 11.169 0.305 0.295 1.972 1.978 1.967 1.973 1.978 0.004 0.007 0.008 0.007 0.005 0.217 0.232 0.222 21 11.199 0.360 0.225 1.973 1.980 1.975 1.981 1.973 0.006 0.005 0.007 0.004 0.006 0.238 0.233 0.233 22 11.163 0.313 0.285 1.971 1.979 1.969 1.974 1.978 0.004 0.007 0.008 0.007 0.005 0.214 0.231 0.219 23 11.168 0.318 0.286 1.971 1.979 1.969 1.973 1.977 0.004 0.006 0.008 0.007 0.006 0.211 0.232 0.220 24 11.197 0.357 0.226 1.972 1.980 1.975 1.982 1.973 0.006 0.005 0.007 0.003 0.006 0.237 0.233 0.234 37 11.220 0.418 0.193 1.978 1.980 1.976 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.235 0.227 0.230 38 11.177 0.348 0.228 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.232 39 11.176 0.344 0.230 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.232 40 11.214 0.412 0.196 1.977 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.226 0.229 41 11.184 0.354 0.226 1.977 1.979 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.230 0.231 42 11.190 0.365 0.220 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.231 43 11.188 0.362 0.222 1.977 1.979 1.973 1.978 1.978 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.232 44 11.185 0.350 0.230 1.977 1.980 1.974 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.228 0.230 0.234 45 11.189 0.353 0.228 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.228 0.231 0.235 46 11.184 0.356 0.225 1.977 1.979 1.973 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.231 47 11.202 0.380 0.214 1.976 1.980 1.976 1.979 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.233 48 11.198 0.376 0.215 1.976 1.980 1.976 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.232 61 11.165 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.231 62 11.171 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.231 0.232 63 11.166 0.321 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.231 64 11.164 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.230 0.231 65 11.171 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.231 0.232 66 11.165 0.322 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.228 68 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 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 0.231 0.230 0.229 70 11.174 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.229 71 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.229 0.233 0.230 72 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.228 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 0.231 86 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 0.232 89 11.170 0.320 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 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 91 11.183 0.371 0.212 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.064 0.495 0.036 0.215 0.239 0.217 0.107 0.075 0.109 0.143 0.108 0.078 0.102 0.140 134 2.133 0.538 0.033 0.211 0.245 0.215 0.118 0.075 0.119 0.146 0.108 0.077 0.104 0.144 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 6. Mean atomic displacement = 0.0314 * Maximum dynamic memory allocated = 333 MB siesta: ============================== Begin CG move = 22 ============================== outcoor: Atomic coordinates (fractional): 0.46524915 0.42444491 0.38341867 1 1 O 0.50398997 0.92640918 0.38389194 1 2 O 0.98984198 0.17289475 0.37930000 1 3 O 0.97851322 0.67008417 0.37813563 1 4 O 0.64872231 0.15331285 0.38428763 1 5 O 0.65023833 0.66446796 0.37952946 1 6 O 0.81538067 0.41179153 0.37889244 1 7 O 0.79948826 0.92939330 0.38238697 1 8 O 0.17210177 0.42972572 0.38328076 1 9 O 0.15512788 0.91302009 0.37789193 1 10 O 0.31746755 0.16702872 0.38096094 1 11 O 0.32067794 0.64998303 0.38327388 1 12 O 0.64878413 0.33210233 0.37055125 2 13 Zn 0.65395999 0.81685444 0.36278891 2 14 Zn 0.98505101 0.33826021 0.36857740 2 15 Zn 0.98375667 0.83724751 0.36788058 2 16 Zn 0.31404980 0.31655816 0.36279123 2 17 Zn 0.32090521 0.82908954 0.37046375 2 18 Zn 0.46482272 0.09374019 0.36270609 2 19 Zn 0.50361094 0.58835089 0.36145583 2 20 Zn 0.15172311 0.08028881 0.36820383 2 21 Zn 0.12899878 0.59119797 0.36199951 2 22 Zn 0.83904578 0.09716151 0.36223269 2 23 Zn 0.81687887 0.57893073 0.36798019 2 24 Zn 0.64562727 0.32609623 0.32676019 1 25 O 0.65034520 0.83019789 0.32233368 1 26 O 0.98619328 0.33078927 0.32492735 1 27 O 0.98235756 0.83062895 0.32405701 1 28 O 0.31806877 0.33012250 0.32226976 1 29 O 0.32301293 0.82627079 0.32663865 1 30 O 0.48532438 0.08059868 0.32236671 1 31 O 0.48360817 0.57983607 0.32135909 1 32 O 0.15319955 0.08032915 0.32295122 1 33 O 0.15344514 0.58039224 0.32173023 1 34 O 0.81535076 0.08176400 0.32205899 1 35 O 0.81574983 0.57987990 0.32272419 1 36 O 0.81627352 0.41120865 0.31073503 2 37 Zn 0.81908712 0.91238023 0.30879375 2 38 Zn 0.14883117 0.41175306 0.30868351 2 39 Zn 0.15262093 0.91185262 0.31052861 2 40 Zn 0.48747838 0.41106931 0.30897999 2 41 Zn 0.48160643 0.91186106 0.30916256 2 42 Zn 0.65046033 0.16646772 0.30762091 2 43 Zn 0.65372619 0.66211905 0.30715545 2 44 Zn 0.31579498 0.16207527 0.30720410 2 45 Zn 0.31754835 0.66767236 0.30767366 2 46 Zn 0.98751321 0.16421555 0.30892615 2 47 Zn 0.98184116 0.66367697 0.30880223 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31920733 0.50147599 0.39480178 4 133 Al 0.64972146 0.00175748 0.39335149 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 23 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.7811 D Electric field for dipole correction = 0.000000 0.000000 0.001322 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8870 -118089.7442 -118089.7442 0.0653 -4.2197 Dipole moment in unit cell = 0.0000 -0.0000 -3.0165 D Electric field for dipole correction = 0.000000 0.000000 0.000834 Ry/Bohr/e siesta: 2 -118089.9712 -118089.8114 -118089.8114 0.0379 -4.1925 Dipole moment in unit cell = 0.0000 -0.0000 -3.7601 D Electric field for dipole correction = 0.000000 0.000000 0.001039 Ry/Bohr/e siesta: 3 -118089.8767 -118089.8057 -118089.8057 0.0191 -4.2105 Dipole moment in unit cell = 0.0000 -0.0000 -4.0779 D Electric field for dipole correction = 0.000000 0.000000 0.001127 Ry/Bohr/e siesta: 4 -118089.8651 -118089.8200 -118089.8200 0.0113 -4.2091 Dipole moment in unit cell = 0.0000 -0.0000 -4.5252 D Electric field for dipole correction = 0.000000 0.000000 0.001251 Ry/Bohr/e siesta: 5 -118089.8585 -118089.8288 -118089.8288 0.0085 -4.1915 Dipole moment in unit cell = 0.0000 -0.0000 -4.3881 D Electric field for dipole correction = 0.000000 0.000000 0.001213 Ry/Bohr/e siesta: 6 -118089.8556 -118089.8393 -118089.8393 0.0039 -4.2131 Dipole moment in unit cell = 0.0000 -0.0000 -4.3722 D Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e siesta: 7 -118089.8553 -118089.8425 -118089.8425 0.0028 -4.2193 Dipole moment in unit cell = 0.0000 -0.0000 -4.3882 D Electric field for dipole correction = 0.000000 0.000000 0.001213 Ry/Bohr/e siesta: 8 -118089.8548 -118089.8469 -118089.8469 0.0012 -4.2159 Dipole moment in unit cell = 0.0000 -0.0000 -4.3932 D Electric field for dipole correction = 0.000000 0.000000 0.001214 Ry/Bohr/e siesta: 9 -118089.8548 -118089.8470 -118089.8470 0.0011 -4.2140 Dipole moment in unit cell = 0.0000 -0.0000 -4.3746 D Electric field for dipole correction = 0.000000 0.000000 0.001209 Ry/Bohr/e siesta: 10 -118089.8547 -118089.8512 -118089.8512 0.0005 -4.2144 Dipole moment in unit cell = 0.0000 -0.0000 -4.3752 D Electric field for dipole correction = 0.000000 0.000000 0.001209 Ry/Bohr/e siesta: 11 -118089.8547 -118089.8514 -118089.8514 0.0005 -4.2144 Dipole moment in unit cell = 0.0000 -0.0000 -4.3786 D Electric field for dipole correction = 0.000000 0.000000 0.001210 Ry/Bohr/e siesta: E_KS(eV) = -118089.8531 siesta: Atomic forces (eV/Ang): 1 0.143623 -0.087070 -0.132806 2 -0.647361 -0.435014 -0.374583 3 0.295805 -0.224506 -0.007458 4 -0.140135 0.228951 0.100720 5 -0.002839 -0.383512 -0.250763 6 0.104474 0.048837 0.231968 7 -0.100744 0.369309 0.066368 8 -0.092254 0.130571 -0.150224 9 -0.360670 -0.118556 -0.196911 10 -0.071850 -0.002153 0.112915 11 -0.240943 0.023879 0.095171 12 -0.017897 -0.140624 -0.108332 13 0.058216 -0.306058 -0.021209 14 0.059135 -0.274471 -0.049516 15 0.069515 -0.316952 0.095134 16 0.136682 -0.183443 0.081594 17 -0.072483 -0.124303 -0.025598 18 -0.143389 -0.085450 -0.056420 19 -0.235469 0.102036 -0.218395 20 0.128178 -0.049552 -0.024347 21 -0.122800 0.007572 -0.002520 22 0.066498 0.161028 -0.040190 23 0.169880 0.274464 0.027150 24 0.053814 -0.057599 -0.052610 25 0.015566 0.120638 0.113741 26 0.013175 -0.069596 -0.047122 27 0.031952 -0.006364 0.010686 28 0.007978 0.014431 0.170823 29 -0.008718 -0.068756 0.043059 30 0.014075 0.134904 0.123474 31 -0.037452 0.006045 -0.050921 32 -0.025854 0.062818 -0.023745 33 -0.003818 0.039595 0.178682 34 -0.003000 0.007642 0.018703 35 0.034686 -0.055682 -0.068230 36 0.015898 0.010689 0.187741 37 0.040902 0.059439 0.123776 38 0.023694 0.025228 -0.015054 39 -0.004164 0.021359 0.005470 40 -0.040619 -0.004998 0.181205 41 -0.031271 0.037448 -0.053467 42 -0.000362 0.020810 -0.070421 43 0.036215 0.127788 0.020596 44 0.007753 0.023480 0.182530 45 -0.022261 -0.029047 0.197571 46 0.042491 0.179864 -0.047506 47 0.037334 0.033091 -0.032814 48 -0.049803 0.030311 -0.003777 49 -0.108979 -0.135419 0.749881 50 -0.073485 0.010664 0.174381 51 0.050917 -0.026047 0.150893 52 0.123453 -0.099906 0.703063 53 0.046773 -0.061204 0.333136 54 -0.041423 -0.014084 0.424802 55 -0.063911 0.056291 0.415391 56 -0.076188 0.064079 0.106935 57 -0.015003 0.031348 0.519798 58 0.013077 0.010985 0.463673 59 0.089310 0.047593 0.136453 60 0.045048 0.069291 0.357256 61 0.107728 0.003006 -0.066673 62 0.091976 -0.059536 -0.011043 63 -0.014902 -0.014338 -0.155885 64 0.013480 0.000785 -0.119783 65 -0.084507 -0.067331 -0.022780 66 -0.097032 0.023658 -0.055510 67 -0.036779 0.011520 -0.232128 68 -0.110246 0.048877 -0.279501 69 -0.075005 -0.037802 -0.156341 70 0.068182 -0.044543 -0.134577 71 0.115033 0.073049 -0.283373 72 0.044981 0.005192 -0.228877 73 -0.021959 0.007970 0.040118 74 -0.018073 0.009453 0.018907 75 0.008157 0.008799 0.076857 76 -0.001811 0.004089 0.073270 77 0.018599 0.013163 0.023407 78 0.024711 -0.000500 0.030639 79 0.012523 -0.001187 0.096215 80 0.021937 -0.005849 0.068941 81 0.008655 0.004642 0.041352 82 -0.007474 0.009005 0.042275 83 -0.019100 -0.011827 0.074758 84 -0.012529 -0.000304 0.097580 85 0.004228 0.043953 0.064517 86 -0.002637 0.042378 0.069155 87 -0.019337 0.037177 0.044322 88 -0.017226 0.040899 0.043643 89 0.013033 0.040588 0.039761 90 0.016823 0.030935 0.048437 91 -0.016976 -0.012610 -0.133392 92 -0.011408 -0.022173 -0.130435 93 0.012142 -0.012102 -0.126899 94 0.017949 -0.025001 -0.140770 95 0.003899 -0.022439 -0.152245 96 -0.007057 -0.026360 -0.149829 97 0.004300 0.022973 0.174325 98 0.004363 0.020739 0.170485 99 -0.000893 0.021339 0.167203 100 0.000951 0.021073 0.164520 101 -0.002811 0.020633 0.173204 102 -0.003662 0.022593 0.172701 103 -0.000784 -0.020321 0.025444 104 -0.001459 -0.019107 0.027405 105 -0.001897 -0.019135 0.031352 106 0.000105 -0.017352 0.030212 107 0.003077 -0.019319 0.026882 108 0.002605 -0.017787 0.026527 109 0.000385 -0.167535 -0.176835 110 -0.000475 -0.165239 -0.176298 111 -0.003075 -0.168733 -0.173650 112 -0.002688 -0.165819 -0.173250 113 0.001618 -0.166889 -0.175286 114 0.002240 -0.167704 -0.172770 115 -0.000931 0.068528 -0.203807 116 -0.000395 0.067378 -0.203140 117 0.002488 0.068875 -0.205528 118 0.001374 0.066464 -0.208056 119 -0.001862 0.066805 -0.208506 120 -0.002849 0.067665 -0.205496 121 -0.000241 0.066444 -0.341133 122 -0.000008 0.066783 -0.339114 123 -0.000718 0.067101 -0.336463 124 -0.000638 0.067634 -0.336341 125 0.000875 0.065717 -0.349640 126 0.000869 0.065268 -0.351310 127 -0.000042 -0.029736 -0.204460 128 0.000042 -0.030034 -0.207017 129 -0.000040 -0.030776 -0.209483 130 -0.000145 -0.030685 -0.209210 131 0.000099 -0.028825 -0.196155 132 0.000034 -0.028609 -0.195487 133 0.171513 0.473919 -0.024276 134 0.746453 0.667129 0.573131 ---------------------------------------- Tot 0.068727 0.108802 -0.625414 ---------------------------------------- Max 0.749881 Res 0.151652 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.746453 constrained Stress-tensor-Voigt (kbar): -18.98 -18.36 -9.13 -0.12 -0.87 -0.13 (Free)E + p*V (eV/cell) -118038.6000 Target enthalpy (eV/cell) -118089.8531 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.757 1.813 -0.020 1.745 1.729 1.743 -0.097 -0.084 -0.102 0.006 0.005 0.004 0.006 0.008 2 6.763 1.814 -0.019 1.739 1.734 1.748 -0.096 -0.082 -0.104 0.007 0.005 0.004 0.007 0.008 3 6.781 1.855 -0.034 1.666 1.882 1.676 -0.078 -0.140 -0.078 0.006 0.007 0.005 0.006 0.006 4 6.787 1.851 -0.033 1.664 1.895 1.678 -0.079 -0.141 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.739 1.807 -0.014 1.702 1.735 1.748 -0.094 -0.083 -0.090 0.008 0.007 0.004 0.004 0.006 6 6.782 1.866 -0.038 1.666 1.850 1.693 -0.074 -0.133 -0.082 0.006 0.007 0.006 0.007 0.006 7 6.794 1.840 -0.030 1.703 1.928 1.630 -0.084 -0.148 -0.072 0.007 0.006 0.004 0.006 0.005 8 6.754 1.817 -0.019 1.735 1.734 1.733 -0.093 -0.083 -0.100 0.007 0.005 0.004 0.007 0.008 9 6.767 1.820 -0.023 1.748 1.723 1.753 -0.096 -0.083 -0.106 0.007 0.005 0.004 0.007 0.008 10 6.793 1.839 -0.030 1.693 1.936 1.634 -0.082 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.775 1.872 -0.039 1.674 1.831 1.689 -0.075 -0.130 -0.080 0.006 0.007 0.007 0.007 0.006 12 6.745 1.807 -0.015 1.713 1.727 1.759 -0.098 -0.082 -0.093 0.008 0.007 0.003 0.003 0.006 25 6.782 1.857 -0.038 1.764 1.708 1.761 -0.101 -0.099 -0.101 0.006 0.006 0.006 0.007 0.006 26 6.823 1.858 -0.045 1.786 1.733 1.771 -0.109 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 27 6.795 1.858 -0.040 1.762 1.747 1.741 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.800 1.858 -0.041 1.759 1.756 1.741 -0.101 -0.106 -0.098 0.006 0.007 0.006 0.007 0.006 29 6.821 1.858 -0.045 1.787 1.730 1.770 -0.109 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.784 1.857 -0.038 1.760 1.711 1.764 -0.100 -0.099 -0.101 0.006 0.006 0.006 0.007 0.006 31 6.816 1.858 -0.044 1.775 1.723 1.782 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.824 1.860 -0.046 1.776 1.729 1.785 -0.107 -0.098 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.798 1.858 -0.041 1.743 1.774 1.734 -0.097 -0.110 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.824 1.860 -0.046 1.775 1.736 1.779 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.821 1.860 -0.045 1.777 1.733 1.777 -0.107 -0.099 -0.108 0.007 0.008 0.006 0.008 0.007 36 6.800 1.858 -0.041 1.741 1.778 1.736 -0.097 -0.111 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.812 1.855 -0.041 1.763 1.754 1.757 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.831 1.854 -0.043 1.773 1.758 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 51 6.831 1.854 -0.043 1.774 1.758 1.771 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.764 1.754 1.758 -0.103 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 53 6.828 1.854 -0.042 1.773 1.755 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.772 1.753 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.827 1.855 -0.043 1.770 1.753 1.773 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.833 1.856 -0.044 1.771 1.761 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.763 1.759 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.820 1.855 -0.042 1.763 1.762 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.832 1.856 -0.044 1.772 1.759 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 60 6.828 1.855 -0.043 1.769 1.755 1.773 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 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 81 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 82 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 83 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.187 0.397 0.197 1.971 1.983 1.975 1.982 1.975 0.007 0.005 0.009 0.006 0.008 0.212 0.234 0.226 14 11.164 0.303 0.293 1.982 1.971 1.969 1.981 1.967 0.006 0.007 0.008 0.006 0.003 0.226 0.234 0.208 15 11.190 0.367 0.220 1.974 1.982 1.975 1.981 1.970 0.006 0.005 0.008 0.005 0.006 0.236 0.236 0.217 16 11.190 0.378 0.212 1.975 1.982 1.975 1.982 1.971 0.007 0.005 0.008 0.005 0.007 0.233 0.234 0.216 17 11.166 0.301 0.295 1.982 1.971 1.968 1.980 1.969 0.005 0.007 0.008 0.006 0.003 0.227 0.234 0.210 18 11.185 0.405 0.191 1.971 1.983 1.975 1.983 1.975 0.007 0.006 0.009 0.006 0.008 0.211 0.232 0.223 19 11.174 0.308 0.299 1.971 1.977 1.968 1.972 1.977 0.004 0.007 0.008 0.007 0.005 0.214 0.235 0.222 20 11.170 0.306 0.296 1.972 1.977 1.967 1.973 1.978 0.004 0.007 0.008 0.007 0.005 0.216 0.233 0.222 21 11.205 0.364 0.225 1.973 1.980 1.975 1.982 1.973 0.006 0.005 0.007 0.003 0.006 0.238 0.234 0.233 22 11.165 0.319 0.283 1.970 1.979 1.969 1.974 1.978 0.004 0.007 0.008 0.007 0.005 0.211 0.232 0.219 23 11.169 0.322 0.285 1.971 1.979 1.969 1.973 1.978 0.004 0.007 0.008 0.007 0.006 0.210 0.232 0.220 24 11.201 0.357 0.229 1.972 1.980 1.975 1.982 1.974 0.006 0.005 0.007 0.003 0.006 0.238 0.234 0.235 37 11.225 0.425 0.190 1.978 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.230 38 11.177 0.349 0.227 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.232 39 11.178 0.347 0.229 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.231 40 11.219 0.419 0.192 1.978 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.227 0.230 41 11.185 0.356 0.225 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.230 0.231 42 11.190 0.364 0.221 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.231 43 11.188 0.363 0.221 1.977 1.979 1.973 1.978 1.978 0.005 0.005 0.007 0.006 0.005 0.230 0.230 0.231 44 11.182 0.341 0.234 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.228 0.232 0.234 45 11.187 0.347 0.232 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.228 0.232 0.234 46 11.183 0.358 0.223 1.977 1.978 1.973 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.230 47 11.206 0.384 0.212 1.976 1.980 1.975 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.233 48 11.200 0.377 0.215 1.976 1.980 1.976 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.232 61 11.165 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.231 62 11.171 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.231 0.231 63 11.166 0.320 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.231 64 11.163 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.171 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.231 0.231 66 11.164 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.180 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 0.233 0.230 69 11.177 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 70 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 0.231 0.230 0.229 71 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 0.229 0.233 0.230 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.228 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 0.231 86 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 0.320 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 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.071 0.510 0.035 0.217 0.240 0.216 0.110 0.072 0.106 0.141 0.106 0.075 0.103 0.141 134 2.098 0.493 0.036 0.206 0.248 0.208 0.121 0.077 0.113 0.149 0.114 0.073 0.110 0.149 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 335 MB siesta: ============================== Begin CG move = 23 ============================== outcoor: Atomic coordinates (fractional): 0.46522818 0.42454656 0.38344942 1 1 O 0.50367718 0.92632941 0.38389657 1 2 O 0.98969480 0.17272955 0.37927522 1 3 O 0.97876912 0.66999542 0.37808349 1 4 O 0.64871835 0.15336344 0.38432328 1 5 O 0.65016409 0.66458010 0.37945785 1 6 O 0.81531882 0.41192468 0.37886643 1 7 O 0.79962305 0.92940902 0.38240045 1 8 O 0.17208817 0.42970608 0.38331432 1 9 O 0.15502402 0.91314796 0.37786295 1 10 O 0.31744417 0.16712749 0.38091508 1 11 O 0.32061267 0.64985105 0.38334734 1 12 O 0.64884547 0.33217593 0.37045980 2 13 Zn 0.65394672 0.81709838 0.36277554 2 14 Zn 0.98500929 0.33808221 0.36855183 2 15 Zn 0.98391781 0.83705262 0.36778813 2 16 Zn 0.31411290 0.31668896 0.36277940 2 17 Zn 0.32078955 0.82908857 0.37035627 2 18 Zn 0.46525475 0.09373160 0.36273077 2 19 Zn 0.50322992 0.58836806 0.36147738 2 20 Zn 0.15170026 0.08048965 0.36816248 2 21 Zn 0.12946077 0.59112011 0.36200890 2 22 Zn 0.83851867 0.09725639 0.36225533 2 23 Zn 0.81693675 0.57895232 0.36794040 2 24 Zn 0.64567393 0.32611911 0.32672442 1 25 O 0.65035585 0.83019155 0.32233461 1 26 O 0.98620263 0.33077075 0.32491245 1 27 O 0.98239982 0.83060554 0.32402562 1 28 O 0.31805943 0.33016246 0.32227362 1 29 O 0.32291944 0.82626286 0.32660534 1 30 O 0.48531834 0.08061314 0.32238774 1 31 O 0.48355424 0.57980845 0.32138181 1 32 O 0.15312733 0.08034858 0.32295437 1 33 O 0.15344973 0.58034779 0.32173519 1 34 O 0.81538276 0.08178742 0.32204587 1 35 O 0.81582537 0.57981876 0.32272996 1 36 O 0.81627457 0.41124044 0.31069414 2 37 Zn 0.81907779 0.91236920 0.30878356 2 38 Zn 0.14883610 0.41178739 0.30867741 2 39 Zn 0.15259680 0.91183370 0.31049030 2 40 Zn 0.48747881 0.41109582 0.30896169 2 41 Zn 0.48160673 0.91185938 0.30914310 2 42 Zn 0.65044921 0.16638129 0.30760692 2 43 Zn 0.65371065 0.66215462 0.30718003 2 44 Zn 0.31584297 0.16203259 0.30722402 2 45 Zn 0.31756221 0.66754007 0.30765722 2 46 Zn 0.98748032 0.16419879 0.30892064 2 47 Zn 0.98184675 0.66368408 0.30879593 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31923777 0.50158040 0.39482265 4 133 Al 0.65002165 0.00186754 0.39345456 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 24 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.3403 D Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.8565 -118089.8614 -118089.8614 0.0070 -4.2136 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: 2 -118089.8560 -118089.8539 -118089.8539 0.0039 -4.2043 Dipole moment in unit cell = 0.0000 -0.0000 -4.4592 D Electric field for dipole correction = 0.000000 0.000000 0.001233 Ry/Bohr/e siesta: 3 -118089.8555 -118089.8581 -118089.8581 0.0028 -4.2094 Dipole moment in unit cell = 0.0000 -0.0000 -4.3873 D Electric field for dipole correction = 0.000000 0.000000 0.001213 Ry/Bohr/e siesta: 4 -118089.8560 -118089.8568 -118089.8568 0.0010 -4.2153 Dipole moment in unit cell = 0.0000 -0.0000 -4.3871 D Electric field for dipole correction = 0.000000 0.000000 0.001213 Ry/Bohr/e siesta: 5 -118089.8559 -118089.8565 -118089.8565 0.0009 -4.2152 Dipole moment in unit cell = 0.0000 -0.0000 -4.3961 D Electric field for dipole correction = 0.000000 0.000000 0.001215 Ry/Bohr/e siesta: 6 -118089.8559 -118089.8559 -118089.8559 0.0004 -4.2124 Dipole moment in unit cell = 0.0000 -0.0000 -4.3930 D Electric field for dipole correction = 0.000000 0.000000 0.001214 Ry/Bohr/e siesta: E_KS(eV) = -118089.8559 siesta: Atomic forces (eV/Ang): 1 0.156730 -0.096667 -0.139497 2 -0.495514 -0.354360 -0.336928 3 0.278783 -0.207809 -0.011545 4 -0.149972 0.224273 0.103749 5 0.002114 -0.382130 -0.247175 6 0.113763 0.040455 0.217834 7 -0.084408 0.339413 0.063792 8 -0.108993 0.136289 -0.143906 9 -0.349112 -0.116675 -0.196866 10 -0.058000 -0.014679 0.107680 11 -0.213182 0.009762 0.080957 12 -0.015850 -0.070456 -0.122912 13 0.052611 -0.283214 -0.030537 14 0.048830 -0.271811 -0.031041 15 0.059937 -0.279558 0.092186 16 0.126538 -0.152486 0.127731 17 -0.068405 -0.113367 -0.013329 18 -0.157770 -0.072708 -0.045711 19 -0.298649 0.101782 -0.193192 20 0.179566 -0.038297 -0.028936 21 -0.114908 -0.017335 0.003080 22 0.004394 0.146762 -0.041986 23 0.248503 0.263320 0.010210 24 0.042293 -0.035321 -0.034807 25 0.012792 0.111766 0.110881 26 0.009668 -0.060059 -0.062312 27 0.028225 -0.003451 0.006799 28 0.001783 0.017251 0.164378 29 -0.003579 -0.069770 0.028418 30 0.019317 0.125308 0.114438 31 -0.030732 -0.001657 -0.062293 32 -0.021100 0.065021 -0.035954 33 0.003819 0.032040 0.165297 34 -0.000120 0.016274 0.010350 35 0.026422 -0.060524 -0.056700 36 0.005986 0.021744 0.174498 37 0.049658 0.053333 0.126971 38 0.024885 0.029767 -0.008843 39 -0.006065 0.009367 0.012341 40 -0.037118 0.008071 0.177427 41 -0.039170 0.034899 -0.042995 42 -0.001710 0.020344 -0.049207 43 0.036127 0.121282 0.026251 44 0.007200 0.006334 0.171348 45 -0.034328 -0.010353 0.191661 46 0.038926 0.170777 -0.041009 47 0.038364 0.035871 -0.030161 48 -0.047424 0.020108 0.000368 49 -0.109552 -0.135031 0.741879 50 -0.073708 0.010756 0.170156 51 0.051030 -0.024778 0.146407 52 0.123838 -0.100050 0.695434 53 0.047368 -0.060016 0.327174 54 -0.041638 -0.013641 0.420386 55 -0.064524 0.056331 0.410019 56 -0.076773 0.063282 0.116160 57 -0.015964 0.031022 0.515210 58 0.013722 0.010937 0.460852 59 0.090361 0.046364 0.143021 60 0.045388 0.069594 0.351623 61 0.109059 0.003671 -0.067149 62 0.091074 -0.057594 -0.011055 63 -0.016548 -0.012259 -0.157064 64 0.015203 0.001535 -0.120956 65 -0.084054 -0.064287 -0.022306 66 -0.097986 0.022766 -0.056509 67 -0.038101 0.009720 -0.231497 68 -0.110180 0.048039 -0.281195 69 -0.073140 -0.039291 -0.156464 70 0.067003 -0.045466 -0.135783 71 0.114458 0.072185 -0.284757 72 0.046124 0.003379 -0.229604 73 -0.022242 0.007795 0.040002 74 -0.018108 0.009284 0.018988 75 0.008374 0.008419 0.076869 76 -0.001949 0.004087 0.073368 77 0.018659 0.012679 0.023143 78 0.024871 -0.000262 0.030600 79 0.012794 -0.000970 0.096004 80 0.022020 -0.005872 0.069876 81 0.008386 0.004856 0.041324 82 -0.007339 0.009079 0.042655 83 -0.019090 -0.011739 0.075410 84 -0.012783 -0.000134 0.097810 85 0.004277 0.043940 0.064747 86 -0.002604 0.042237 0.069129 87 -0.019464 0.037249 0.044609 88 -0.017300 0.040599 0.043385 89 0.013103 0.040405 0.039621 90 0.016865 0.030861 0.048545 91 -0.016960 -0.012684 -0.133350 92 -0.011574 -0.021848 -0.130758 93 0.012366 -0.012093 -0.127160 94 0.017934 -0.024812 -0.140915 95 0.003663 -0.022446 -0.152447 96 -0.006872 -0.026135 -0.150194 97 0.004357 0.022985 0.174291 98 0.004401 0.020828 0.170565 99 -0.000913 0.021348 0.167138 100 0.000936 0.021125 0.164536 101 -0.002853 0.020681 0.173229 102 -0.003669 0.022646 0.172747 103 -0.000823 -0.020337 0.025428 104 -0.001450 -0.019199 0.027424 105 -0.001862 -0.019165 0.031382 106 0.000090 -0.017435 0.030298 107 0.003084 -0.019322 0.026845 108 0.002651 -0.017898 0.026566 109 0.000369 -0.167482 -0.176933 110 -0.000469 -0.165254 -0.176418 111 -0.003087 -0.168675 -0.173704 112 -0.002705 -0.165853 -0.173348 113 0.001646 -0.166852 -0.175357 114 0.002250 -0.167710 -0.172869 115 -0.000917 0.068513 -0.203851 116 -0.000400 0.067369 -0.203222 117 0.002496 0.068869 -0.205626 118 0.001396 0.066458 -0.208149 119 -0.001885 0.066791 -0.208558 120 -0.002863 0.067662 -0.205621 121 -0.000235 0.066514 -0.340737 122 -0.000009 0.066863 -0.338722 123 -0.000726 0.067174 -0.336069 124 -0.000645 0.067709 -0.335953 125 0.000874 0.065790 -0.349260 126 0.000878 0.065347 -0.350911 127 -0.000042 -0.029802 -0.204950 128 0.000042 -0.030101 -0.207505 129 -0.000041 -0.030843 -0.209976 130 -0.000145 -0.030753 -0.209700 131 0.000099 -0.028892 -0.196648 132 0.000034 -0.028677 -0.195978 133 0.149841 0.401126 0.006405 134 0.615782 0.566288 0.526019 ---------------------------------------- Tot 0.066102 0.106427 -0.651150 ---------------------------------------- Max 0.741879 Res 0.144581 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.615782 constrained Stress-tensor-Voigt (kbar): -18.91 -18.37 -9.20 -0.10 -0.83 -0.11 (Free)E + p*V (eV/cell) -118038.5944 Target enthalpy (eV/cell) -118089.8559 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.757 1.813 -0.020 1.745 1.729 1.743 -0.097 -0.084 -0.102 0.006 0.005 0.004 0.006 0.008 2 6.759 1.813 -0.019 1.738 1.733 1.745 -0.095 -0.082 -0.103 0.006 0.005 0.004 0.006 0.008 3 6.781 1.855 -0.034 1.667 1.883 1.676 -0.078 -0.140 -0.078 0.006 0.007 0.005 0.006 0.006 4 6.787 1.851 -0.033 1.664 1.895 1.678 -0.079 -0.142 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.739 1.807 -0.014 1.703 1.734 1.748 -0.095 -0.083 -0.090 0.008 0.007 0.004 0.004 0.006 6 6.782 1.866 -0.038 1.666 1.852 1.693 -0.074 -0.133 -0.082 0.006 0.007 0.006 0.007 0.006 7 6.793 1.841 -0.030 1.702 1.928 1.630 -0.084 -0.148 -0.072 0.007 0.006 0.004 0.006 0.005 8 6.752 1.817 -0.019 1.735 1.733 1.732 -0.093 -0.082 -0.100 0.007 0.005 0.004 0.007 0.008 9 6.766 1.820 -0.022 1.748 1.722 1.752 -0.096 -0.083 -0.106 0.007 0.005 0.004 0.007 0.008 10 6.793 1.839 -0.030 1.693 1.935 1.634 -0.082 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.775 1.872 -0.039 1.674 1.831 1.688 -0.075 -0.130 -0.080 0.006 0.007 0.007 0.007 0.006 12 6.746 1.807 -0.016 1.716 1.727 1.759 -0.099 -0.082 -0.093 0.008 0.007 0.003 0.003 0.006 25 6.783 1.857 -0.038 1.764 1.708 1.761 -0.101 -0.099 -0.101 0.006 0.006 0.006 0.007 0.006 26 6.824 1.858 -0.045 1.786 1.733 1.771 -0.109 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 27 6.795 1.858 -0.040 1.762 1.747 1.742 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.801 1.858 -0.041 1.760 1.756 1.742 -0.102 -0.106 -0.098 0.006 0.007 0.006 0.007 0.006 29 6.821 1.858 -0.045 1.787 1.730 1.770 -0.109 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.784 1.857 -0.038 1.761 1.710 1.764 -0.100 -0.099 -0.102 0.006 0.006 0.006 0.007 0.006 31 6.816 1.858 -0.044 1.775 1.723 1.782 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.824 1.860 -0.046 1.776 1.730 1.785 -0.107 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.798 1.858 -0.041 1.743 1.774 1.734 -0.097 -0.110 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.824 1.860 -0.046 1.775 1.736 1.779 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.821 1.860 -0.045 1.777 1.733 1.777 -0.107 -0.099 -0.108 0.007 0.008 0.006 0.008 0.007 36 6.800 1.858 -0.041 1.741 1.778 1.736 -0.097 -0.111 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.812 1.855 -0.041 1.763 1.754 1.757 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.831 1.854 -0.043 1.773 1.758 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 51 6.831 1.854 -0.043 1.774 1.758 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.764 1.754 1.759 -0.103 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 53 6.828 1.854 -0.042 1.773 1.755 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.772 1.753 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.827 1.855 -0.043 1.770 1.753 1.773 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.833 1.856 -0.044 1.771 1.761 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.763 1.760 1.762 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.820 1.855 -0.042 1.763 1.762 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.832 1.856 -0.044 1.772 1.760 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 60 6.828 1.855 -0.043 1.769 1.755 1.773 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 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 81 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 82 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 83 6.819 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 84 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 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 11.188 0.398 0.197 1.971 1.983 1.975 1.982 1.975 0.007 0.005 0.009 0.006 0.008 0.212 0.234 0.226 14 11.164 0.303 0.293 1.982 1.971 1.969 1.981 1.967 0.006 0.007 0.008 0.006 0.003 0.226 0.234 0.208 15 11.190 0.368 0.220 1.974 1.982 1.975 1.981 1.970 0.006 0.005 0.008 0.005 0.006 0.236 0.236 0.217 16 11.190 0.378 0.212 1.975 1.982 1.975 1.982 1.971 0.007 0.005 0.008 0.005 0.007 0.233 0.234 0.216 17 11.167 0.302 0.294 1.982 1.971 1.968 1.980 1.969 0.005 0.007 0.008 0.006 0.003 0.227 0.234 0.210 18 11.185 0.405 0.191 1.971 1.983 1.975 1.983 1.975 0.007 0.006 0.009 0.006 0.008 0.211 0.232 0.223 19 11.174 0.308 0.298 1.971 1.977 1.968 1.972 1.977 0.004 0.007 0.008 0.007 0.005 0.214 0.235 0.222 20 11.170 0.306 0.296 1.972 1.977 1.967 1.973 1.978 0.004 0.007 0.008 0.007 0.005 0.216 0.233 0.222 21 11.204 0.364 0.225 1.973 1.980 1.975 1.982 1.973 0.006 0.005 0.007 0.003 0.006 0.238 0.234 0.233 22 11.165 0.319 0.283 1.970 1.979 1.969 1.974 1.978 0.004 0.007 0.008 0.007 0.005 0.211 0.232 0.219 23 11.169 0.322 0.285 1.971 1.979 1.969 1.973 1.978 0.004 0.007 0.008 0.007 0.006 0.210 0.232 0.220 24 11.201 0.357 0.228 1.972 1.980 1.975 1.982 1.974 0.006 0.005 0.007 0.003 0.006 0.238 0.234 0.235 37 11.224 0.424 0.190 1.978 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.230 38 11.177 0.349 0.227 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.232 39 11.178 0.347 0.229 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.232 40 11.219 0.419 0.192 1.977 1.980 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.230 41 11.185 0.356 0.225 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.230 0.231 42 11.190 0.364 0.220 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.231 43 11.188 0.363 0.221 1.977 1.979 1.973 1.978 1.978 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.231 44 11.182 0.342 0.234 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.228 0.232 0.234 45 11.187 0.347 0.232 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.228 0.232 0.234 46 11.183 0.358 0.223 1.977 1.978 1.973 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.230 47 11.205 0.383 0.212 1.976 1.980 1.975 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.233 48 11.200 0.377 0.215 1.976 1.980 1.976 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.232 61 11.165 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.231 62 11.171 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.231 0.231 63 11.166 0.320 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.231 0.231 64 11.163 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.171 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.231 0.231 66 11.164 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.232 67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.180 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 0.233 0.230 69 11.177 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 70 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 0.231 0.230 0.229 71 11.180 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.229 0.233 0.230 72 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.228 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 0.231 86 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 0.320 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 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.070 0.508 0.035 0.217 0.240 0.216 0.110 0.072 0.106 0.141 0.106 0.075 0.103 0.140 134 2.102 0.498 0.036 0.207 0.248 0.209 0.121 0.077 0.114 0.148 0.114 0.073 0.110 0.148 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 7. Mean atomic displacement = 0.0283 * Maximum dynamic memory allocated = 335 MB siesta: ============================== Begin CG move = 24 ============================== outcoor: Atomic coordinates (fractional): 0.46636162 0.42333061 0.38306358 1 1 O 0.50265247 0.92492563 0.38343477 1 2 O 0.99245263 0.17270569 0.37942774 1 3 O 0.97609270 0.67182371 0.37856801 1 4 O 0.64875848 0.15092752 0.38376679 1 5 O 0.65138518 0.66404485 0.38021956 1 6 O 0.81520209 0.41288625 0.37912348 1 7 O 0.79802344 0.93004993 0.38212556 1 8 O 0.16997051 0.42919915 0.38283628 1 9 O 0.15535804 0.91220437 0.37819618 1 10 O 0.31625282 0.16651429 0.38132807 1 11 O 0.32095290 0.65035574 0.38269441 1 12 O 0.64876440 0.33012689 0.37103810 2 13 Zn 0.65434534 0.81396205 0.36282609 2 14 Zn 0.98567018 0.33775141 0.36884222 2 15 Zn 0.98363097 0.83753234 0.36857536 2 16 Zn 0.31325405 0.31518466 0.36284219 2 17 Zn 0.32057172 0.82869664 0.37102331 2 18 Zn 0.46044851 0.09434749 0.36231727 2 19 Zn 0.50693821 0.58804230 0.36129493 2 20 Zn 0.15112728 0.07903896 0.36844554 2 21 Zn 0.12637014 0.59245007 0.36189185 2 22 Zn 0.84364932 0.09805921 0.36211559 2 23 Zn 0.81681375 0.57861302 0.36816448 2 24 Zn 0.64543998 0.32657725 0.32710752 1 25 O 0.65034511 0.82990516 0.32224872 1 26 O 0.98631819 0.33087684 0.32502173 1 27 O 0.98212581 0.83085810 0.32444756 1 28 O 0.31809982 0.32951027 0.32228386 1 29 O 0.32367271 0.82700322 0.32697641 1 30 O 0.48516464 0.08050651 0.32216619 1 31 O 0.48378471 0.58035127 0.32118250 1 32 O 0.15363897 0.08039302 0.32314434 1 33 O 0.15341794 0.58073701 0.32171492 1 34 O 0.81533401 0.08129760 0.32206196 1 35 O 0.81535334 0.58035060 0.32291401 1 36 O 0.81658172 0.41131817 0.31113237 2 37 Zn 0.81929824 0.91260676 0.30884105 2 38 Zn 0.14876444 0.41160703 0.30873438 2 39 Zn 0.15252474 0.91200565 0.31097563 2 40 Zn 0.48722801 0.41110815 0.30903026 2 41 Zn 0.48159388 0.91198221 0.30921161 2 42 Zn 0.65075290 0.16762944 0.30773489 2 43 Zn 0.65386108 0.66194924 0.30723310 2 44 Zn 0.31530179 0.16226395 0.30733451 2 45 Zn 0.31771502 0.66936902 0.30771581 2 46 Zn 0.98794513 0.16450854 0.30891927 2 47 Zn 0.98150886 0.66374632 0.30883892 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31998061 0.50307418 0.39468995 4 133 Al 0.65189259 0.00422848 0.39343101 4 134 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 -3.2159 D Electric field for dipole correction = 0.000000 0.000000 0.000889 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.9911 -118089.7076 -118089.7076 0.0636 -4.1934 Dipole moment in unit cell = 0.0000 -0.0000 -7.1068 D Electric field for dipole correction = 0.000000 0.000000 0.001964 Ry/Bohr/e siesta: 2 -118090.1370 -118089.8502 -118089.8502 0.0425 -4.0079 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: 3 -118089.9591 -118089.8027 -118089.8027 0.0199 -4.1580 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: 4 -118089.9570 -118089.8176 -118089.8176 0.0170 -4.1670 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: 5 -118089.9534 -118089.9015 -118089.9015 0.0096 -4.2227 Dipole moment in unit cell = 0.0000 -0.0000 -4.0795 D Electric field for dipole correction = 0.000000 0.000000 0.001128 Ry/Bohr/e siesta: 6 -118089.9501 -118089.9213 -118089.9213 0.0045 -4.2208 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: 7 -118089.9491 -118089.9332 -118089.9332 0.0033 -4.2191 Dipole moment in unit cell = 0.0000 -0.0000 -4.1272 D Electric field for dipole correction = 0.000000 0.000000 0.001141 Ry/Bohr/e siesta: 8 -118089.9486 -118089.9396 -118089.9396 0.0014 -4.2151 Dipole moment in unit cell = 0.0000 -0.0000 -4.1283 D Electric field for dipole correction = 0.000000 0.000000 0.001141 Ry/Bohr/e siesta: 9 -118089.9486 -118089.9404 -118089.9404 0.0013 -4.2152 Dipole moment in unit cell = 0.0000 -0.0000 -4.1298 D Electric field for dipole correction = 0.000000 0.000000 0.001141 Ry/Bohr/e siesta: 10 -118089.9485 -118089.9449 -118089.9449 0.0006 -4.2171 Dipole moment in unit cell = 0.0000 -0.0000 -4.1288 D Electric field for dipole correction = 0.000000 0.000000 0.001141 Ry/Bohr/e siesta: 11 -118089.9486 -118089.9452 -118089.9452 0.0005 -4.2170 Dipole moment in unit cell = 0.0000 -0.0000 -4.1299 D Electric field for dipole correction = 0.000000 0.000000 0.001142 Ry/Bohr/e siesta: 12 -118089.9486 -118089.9469 -118089.9469 0.0002 -4.2160 Dipole moment in unit cell = 0.0000 -0.0000 -4.1274 D Electric field for dipole correction = 0.000000 0.000000 0.001141 Ry/Bohr/e siesta: E_KS(eV) = -118089.9475 siesta: Atomic forces (eV/Ang): 1 -0.255461 0.147363 -0.011866 2 0.275559 0.119586 -0.139833 3 0.209596 -0.055035 0.191252 4 0.087374 -0.085192 0.058731 5 0.001223 0.607415 -0.331127 6 -0.057067 -0.113021 0.264124 7 -0.051799 -0.039056 0.035106 8 0.289413 -0.002751 -0.156169 9 0.339475 0.290625 0.021309 10 -0.164232 0.121059 0.137459 11 -0.258061 0.077968 0.225405 12 0.007302 -0.239868 -0.040588 13 0.192126 -0.218218 0.103207 14 -0.037431 -0.046856 -0.049615 15 -0.113906 -0.047462 0.177358 16 0.032629 -0.068939 -0.022269 17 -0.137642 -0.061051 -0.003173 18 0.071376 0.003085 0.031275 19 0.402589 -0.247057 -0.284102 20 -0.173354 -0.077880 -0.015412 21 0.137763 0.040647 -0.023638 22 0.035566 0.267942 0.029891 23 -0.143124 -0.076271 -0.163865 24 0.074999 0.043703 -0.116006 25 0.020567 0.121943 0.120850 26 0.042078 -0.073378 0.047460 27 0.026782 -0.056975 0.083453 28 0.033128 -0.028904 0.130407 29 -0.025023 0.013055 0.096069 30 -0.051057 0.124185 0.107955 31 -0.005906 0.106971 -0.018582 32 -0.066918 0.004926 0.091730 33 -0.097249 0.066621 0.243255 34 0.001758 0.001172 0.027531 35 0.090042 0.093674 -0.018928 36 0.088708 -0.060112 0.229475 37 -0.058122 0.078071 -0.021381 38 -0.002078 -0.089440 -0.014141 39 0.043165 0.105088 -0.010207 40 -0.026640 -0.104669 0.070619 41 -0.020371 0.042335 -0.066188 42 0.035126 -0.035451 -0.089993 43 0.004746 0.208384 -0.005068 44 0.003757 0.114056 0.014762 45 0.054487 -0.096873 -0.014699 46 -0.013149 0.188896 -0.031886 47 0.018278 -0.011643 -0.072521 48 -0.051951 0.106976 -0.036827 49 -0.103426 -0.136270 0.841689 50 -0.065523 0.012785 0.194310 51 0.049205 -0.031546 0.194748 52 0.117351 -0.098440 0.797813 53 0.044077 -0.069419 0.370447 54 -0.041975 -0.019239 0.432427 55 -0.055620 0.065564 0.468253 56 -0.067696 0.053560 0.125031 57 -0.006921 0.036569 0.553311 58 0.006834 0.008327 0.498917 59 0.074771 0.052844 0.184350 60 0.041417 0.069815 0.384652 61 0.097374 -0.005444 -0.063993 62 0.079613 -0.064718 -0.011242 63 -0.019925 -0.019469 -0.138806 64 0.021438 0.008273 -0.110850 65 -0.068591 -0.087989 -0.023677 66 -0.092594 0.028779 -0.049662 67 -0.032935 0.000481 -0.234132 68 -0.118102 0.065314 -0.273555 69 -0.088637 -0.026119 -0.159657 70 0.080065 -0.030701 -0.128124 71 0.124637 0.077155 -0.281744 72 0.040477 0.001819 -0.214974 73 -0.020413 0.010407 0.042960 74 -0.015775 0.008968 0.015615 75 0.009279 0.010806 0.074875 76 -0.003899 0.002238 0.073216 77 0.015962 0.016414 0.020472 78 0.024442 -0.001952 0.034980 79 0.011609 0.000866 0.097190 80 0.022143 -0.007455 0.063277 81 0.010272 0.003349 0.043923 82 -0.008651 0.007210 0.039124 83 -0.019816 -0.011713 0.073522 84 -0.011467 0.000329 0.093602 85 0.005765 0.042408 0.062215 86 -0.004764 0.044173 0.068408 87 -0.019307 0.035365 0.045989 88 -0.015747 0.043947 0.043553 89 0.011463 0.040458 0.040012 90 0.017475 0.032290 0.050843 91 -0.016399 -0.013208 -0.134975 92 -0.010571 -0.022934 -0.127511 93 0.010837 -0.010581 -0.126037 94 0.017519 -0.027427 -0.139880 95 0.004631 -0.022048 -0.152728 96 -0.007467 -0.027450 -0.147640 97 0.004248 0.023500 0.174118 98 0.004059 0.020012 0.170255 99 -0.001193 0.021829 0.167378 100 0.001344 0.020551 0.164281 101 -0.002515 0.020849 0.173141 102 -0.003761 0.022155 0.172120 103 -0.000521 -0.020672 0.025512 104 -0.001344 -0.018694 0.027043 105 -0.002035 -0.019334 0.031367 106 0.000165 -0.017118 0.029282 107 0.002953 -0.019419 0.027669 108 0.002422 -0.017579 0.025678 109 0.000329 -0.167998 -0.176686 110 -0.000347 -0.164897 -0.176259 111 -0.002917 -0.169215 -0.173461 112 -0.002662 -0.165218 -0.173530 113 0.001518 -0.167174 -0.175479 114 0.002083 -0.167362 -0.172548 115 -0.001135 0.068318 -0.204042 116 -0.000268 0.067628 -0.202932 117 0.002450 0.068739 -0.205516 118 0.001192 0.066619 -0.207706 119 -0.001618 0.066484 -0.208569 120 -0.002792 0.068021 -0.205155 121 -0.000245 0.066595 -0.340798 122 -0.000050 0.066735 -0.338834 123 -0.000695 0.067234 -0.336124 124 -0.000586 0.067645 -0.336004 125 0.000829 0.065955 -0.349234 126 0.000859 0.065171 -0.351023 127 -0.000033 -0.029806 -0.204886 128 0.000029 -0.030104 -0.207451 129 -0.000044 -0.030842 -0.209920 130 -0.000138 -0.030742 -0.209637 131 0.000093 -0.028875 -0.196574 132 0.000041 -0.028673 -0.195933 133 -0.131496 -0.121827 -0.467832 134 -0.465014 -0.644303 0.176759 ---------------------------------------- Tot 0.234708 0.080224 -0.370391 ---------------------------------------- Max 0.841689 Res 0.147596 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.644303 constrained Stress-tensor-Voigt (kbar): -18.25 -18.78 -8.43 0.19 -0.60 0.12 (Free)E + p*V (eV/cell) -118039.8138 Target enthalpy (eV/cell) -118089.9475 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.748 1.812 -0.018 1.740 1.731 1.732 -0.095 -0.084 -0.098 0.006 0.005 0.004 0.006 0.007 2 6.740 1.808 -0.015 1.730 1.739 1.723 -0.093 -0.084 -0.095 0.006 0.004 0.003 0.006 0.007 3 6.787 1.855 -0.035 1.668 1.883 1.680 -0.078 -0.139 -0.077 0.006 0.007 0.005 0.006 0.006 4 6.787 1.852 -0.034 1.662 1.893 1.682 -0.078 -0.141 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.763 1.808 -0.017 1.737 1.737 1.750 -0.105 -0.082 -0.092 0.008 0.007 0.003 0.004 0.006 6 6.781 1.870 -0.040 1.669 1.837 1.697 -0.074 -0.131 -0.082 0.006 0.007 0.007 0.007 0.007 7 6.791 1.841 -0.030 1.697 1.928 1.634 -0.082 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.764 1.816 -0.021 1.740 1.736 1.746 -0.095 -0.083 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.750 1.817 -0.020 1.741 1.726 1.732 -0.094 -0.083 -0.099 0.007 0.005 0.004 0.006 0.008 10 6.798 1.838 -0.030 1.695 1.937 1.638 -0.083 -0.149 -0.075 0.007 0.006 0.003 0.006 0.006 11 6.775 1.875 -0.041 1.675 1.823 1.692 -0.075 -0.128 -0.080 0.006 0.007 0.007 0.008 0.006 12 6.748 1.808 -0.016 1.715 1.728 1.758 -0.098 -0.081 -0.093 0.008 0.007 0.003 0.003 0.006 25 6.781 1.857 -0.038 1.763 1.708 1.760 -0.101 -0.099 -0.101 0.006 0.006 0.006 0.007 0.006 26 6.822 1.858 -0.045 1.783 1.734 1.772 -0.109 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 27 6.796 1.858 -0.040 1.761 1.749 1.741 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.796 1.857 -0.040 1.757 1.754 1.739 -0.101 -0.106 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.822 1.858 -0.045 1.786 1.731 1.772 -0.109 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.784 1.857 -0.038 1.759 1.713 1.763 -0.099 -0.100 -0.101 0.006 0.006 0.006 0.007 0.006 31 6.818 1.859 -0.045 1.775 1.724 1.782 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.824 1.860 -0.046 1.776 1.729 1.785 -0.108 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.799 1.858 -0.041 1.743 1.774 1.736 -0.097 -0.110 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.822 1.860 -0.046 1.774 1.735 1.779 -0.107 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 35 6.820 1.860 -0.045 1.776 1.733 1.777 -0.107 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 36 6.801 1.858 -0.041 1.742 1.777 1.736 -0.097 -0.111 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.761 1.753 1.755 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.830 1.854 -0.043 1.773 1.758 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 51 6.830 1.854 -0.043 1.774 1.757 1.771 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.810 1.855 -0.040 1.761 1.754 1.756 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 53 6.827 1.854 -0.042 1.773 1.754 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.771 1.753 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.826 1.855 -0.043 1.770 1.752 1.773 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.833 1.856 -0.044 1.771 1.762 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.763 1.758 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.820 1.855 -0.042 1.763 1.760 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.760 1.772 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 60 6.827 1.855 -0.043 1.769 1.754 1.774 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -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 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 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 82 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.188 0.400 0.194 1.971 1.983 1.975 1.982 1.975 0.007 0.005 0.008 0.006 0.008 0.213 0.233 0.226 14 11.165 0.305 0.291 1.981 1.971 1.969 1.981 1.968 0.005 0.007 0.008 0.006 0.003 0.225 0.235 0.209 15 11.190 0.367 0.220 1.974 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.006 0.235 0.236 0.219 16 11.189 0.375 0.214 1.974 1.982 1.975 1.982 1.970 0.007 0.005 0.008 0.005 0.007 0.234 0.235 0.217 17 11.168 0.300 0.296 1.981 1.971 1.968 1.980 1.969 0.005 0.007 0.008 0.006 0.003 0.227 0.234 0.211 18 11.179 0.396 0.194 1.971 1.983 1.975 1.983 1.975 0.007 0.005 0.008 0.006 0.008 0.212 0.232 0.225 19 11.176 0.311 0.299 1.972 1.977 1.968 1.971 1.978 0.004 0.007 0.008 0.007 0.005 0.216 0.235 0.219 20 11.172 0.308 0.297 1.973 1.977 1.967 1.972 1.979 0.004 0.007 0.008 0.007 0.005 0.216 0.233 0.220 21 11.202 0.354 0.232 1.973 1.980 1.975 1.982 1.973 0.006 0.005 0.007 0.003 0.006 0.239 0.235 0.233 22 11.169 0.326 0.280 1.971 1.979 1.969 1.973 1.979 0.004 0.007 0.008 0.007 0.005 0.211 0.232 0.218 23 11.167 0.320 0.288 1.970 1.979 1.969 1.972 1.978 0.004 0.007 0.008 0.007 0.006 0.210 0.232 0.217 24 11.200 0.349 0.234 1.972 1.979 1.975 1.981 1.974 0.006 0.005 0.007 0.003 0.006 0.239 0.236 0.235 37 11.228 0.430 0.187 1.978 1.981 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.230 38 11.177 0.350 0.226 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.232 39 11.178 0.349 0.227 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.231 40 11.224 0.426 0.189 1.977 1.980 1.977 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.230 41 11.186 0.358 0.224 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.230 0.230 42 11.187 0.361 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.231 43 11.189 0.368 0.218 1.977 1.978 1.973 1.979 1.978 0.005 0.006 0.007 0.006 0.005 0.229 0.229 0.231 44 11.180 0.335 0.238 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.228 0.233 0.233 45 11.185 0.341 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.228 0.233 0.235 46 11.184 0.361 0.221 1.977 1.978 1.973 1.979 1.978 0.005 0.006 0.007 0.005 0.005 0.230 0.229 0.229 47 11.209 0.385 0.212 1.977 1.980 1.975 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.233 48 11.203 0.380 0.214 1.977 1.980 1.975 1.980 1.977 0.006 0.005 0.007 0.005 0.006 0.231 0.230 0.232 61 11.164 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.231 62 11.172 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.231 0.231 63 11.165 0.321 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.230 0.231 64 11.163 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.172 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.231 0.231 66 11.164 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.228 68 11.181 0.347 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 11.178 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.229 70 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 0.230 0.229 71 11.181 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 0.233 0.230 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.228 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 0.231 86 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 0.320 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 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.094 0.539 0.033 0.216 0.241 0.219 0.110 0.070 0.110 0.140 0.105 0.073 0.100 0.138 134 2.082 0.493 0.036 0.206 0.249 0.213 0.112 0.073 0.114 0.149 0.116 0.069 0.107 0.144 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 337 MB siesta: ============================== Begin CG move = 25 ============================== outcoor: Atomic coordinates (fractional): 0.46623284 0.42346876 0.38310742 1 1 O 0.50276889 0.92508512 0.38348724 1 2 O 0.99213929 0.17270840 0.37941041 1 3 O 0.97639679 0.67161598 0.37851296 1 4 O 0.64875392 0.15120428 0.38383002 1 5 O 0.65124644 0.66410567 0.38013302 1 6 O 0.81521535 0.41277700 0.37909427 1 7 O 0.79820518 0.92997711 0.38215679 1 8 O 0.17021111 0.42925675 0.38289059 1 9 O 0.15532009 0.91231158 0.37815832 1 10 O 0.31638818 0.16658396 0.38128114 1 11 O 0.32091424 0.65029840 0.38276859 1 12 O 0.64877361 0.33035970 0.37097240 2 13 Zn 0.65430005 0.81431839 0.36282034 2 14 Zn 0.98559509 0.33778899 0.36880922 2 15 Zn 0.98366356 0.83747784 0.36848592 2 16 Zn 0.31335163 0.31535558 0.36283506 2 17 Zn 0.32059647 0.82874117 0.37094753 2 18 Zn 0.46099458 0.09427751 0.36236425 2 19 Zn 0.50651689 0.58807932 0.36131566 2 20 Zn 0.15119238 0.07920378 0.36841338 2 21 Zn 0.12672129 0.59229896 0.36190515 2 22 Zn 0.84306639 0.09796799 0.36213147 2 23 Zn 0.81682773 0.57865157 0.36813902 2 24 Zn 0.64546656 0.32652520 0.32706399 1 25 O 0.65034633 0.82993770 0.32225848 1 26 O 0.98630506 0.33086478 0.32500931 1 27 O 0.98215694 0.83082941 0.32439962 1 28 O 0.31809523 0.32958437 0.32228270 1 29 O 0.32358713 0.82691911 0.32693425 1 30 O 0.48518210 0.08051862 0.32219136 1 31 O 0.48375852 0.58028960 0.32120515 1 32 O 0.15358084 0.08038797 0.32312275 1 33 O 0.15342155 0.58069279 0.32171723 1 34 O 0.81533955 0.08135325 0.32206013 1 35 O 0.81540697 0.58029017 0.32289310 1 36 O 0.81654682 0.41130934 0.31108258 2 37 Zn 0.81927319 0.91257977 0.30883452 2 38 Zn 0.14877258 0.41162752 0.30872790 2 39 Zn 0.15253293 0.91198612 0.31092049 2 40 Zn 0.48725651 0.41110675 0.30902247 2 41 Zn 0.48159534 0.91196825 0.30920382 2 42 Zn 0.65071840 0.16748763 0.30772035 2 43 Zn 0.65384399 0.66197257 0.30722707 2 44 Zn 0.31536328 0.16223766 0.30732195 2 45 Zn 0.31769766 0.66916122 0.30770915 2 46 Zn 0.98789232 0.16447335 0.30891943 2 47 Zn 0.98154725 0.66373925 0.30883403 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31989621 0.50290446 0.39470503 4 133 Al 0.65168002 0.00396023 0.39343369 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 26 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.2465 D Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.9501 -118089.9728 -118089.9728 0.0124 -4.2173 Dipole moment in unit cell = 0.0000 -0.0000 -3.8831 D Electric field for dipole correction = 0.000000 0.000000 0.001073 Ry/Bohr/e siesta: 2 -118089.9540 -118089.9510 -118089.9510 0.0046 -4.2131 Dipole moment in unit cell = 0.0000 -0.0000 -4.0733 D Electric field for dipole correction = 0.000000 0.000000 0.001126 Ry/Bohr/e siesta: 3 -118089.9510 -118089.9624 -118089.9624 0.0063 -4.2165 Dipole moment in unit cell = 0.0000 -0.0000 -4.1533 D Electric field for dipole correction = 0.000000 0.000000 0.001148 Ry/Bohr/e siesta: 4 -118089.9504 -118089.9534 -118089.9534 0.0017 -4.2152 Dipole moment in unit cell = 0.0000 -0.0000 -4.1567 D Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e siesta: 5 -118089.9504 -118089.9530 -118089.9530 0.0015 -4.2156 Dipole moment in unit cell = 0.0000 -0.0000 -4.1565 D Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e siesta: 6 -118089.9502 -118089.9505 -118089.9505 0.0004 -4.2158 Dipole moment in unit cell = 0.0000 -0.0000 -4.1575 D Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e siesta: E_KS(eV) = -118089.9505 siesta: Atomic forces (eV/Ang): 1 -0.211667 0.118943 -0.026998 2 0.199674 0.072825 -0.155324 3 0.220603 -0.074465 0.168559 4 0.059769 -0.049210 0.061784 5 0.000125 0.488410 -0.314556 6 -0.038800 -0.097112 0.264020 7 -0.055944 0.003062 0.037495 8 0.248616 0.014225 -0.153441 9 0.262726 0.247215 -0.003613 10 -0.151787 0.105996 0.134648 11 -0.254185 0.070845 0.206295 12 0.004967 -0.218436 -0.058198 13 0.173960 -0.243540 0.094514 14 -0.028328 -0.060408 -0.042041 15 -0.091743 -0.069905 0.175578 16 0.036902 -0.074536 -0.030559 17 -0.130734 -0.061453 -0.003483 18 0.041764 -0.008424 0.033518 19 0.357873 -0.209186 -0.274006 20 -0.141663 -0.076888 -0.016223 21 0.107366 0.030896 -0.027597 22 0.054484 0.252588 0.021957 23 -0.148522 -0.031108 -0.147043 24 0.071723 0.035707 -0.111040 25 0.019906 0.122499 0.119081 26 0.038352 -0.072474 0.034565 27 0.026645 -0.051070 0.075050 28 0.028873 -0.023205 0.133485 29 -0.022434 0.003360 0.088129 30 -0.042465 0.126518 0.109043 31 -0.008906 0.095512 -0.025389 32 -0.061339 0.012305 0.077581 33 -0.086312 0.062498 0.234715 34 0.001653 0.003249 0.024868 35 0.083552 0.076040 -0.024132 36 0.079177 -0.051021 0.222959 37 -0.045258 0.071257 -0.000897 38 -0.000245 -0.076453 -0.013890 39 0.034577 0.089777 -0.004863 40 -0.027129 -0.089007 0.101846 41 -0.022490 0.044692 -0.062787 42 0.032146 -0.029077 -0.086439 43 0.006682 0.198022 -0.003414 44 0.005306 0.102426 0.032884 45 0.042814 -0.087047 0.012296 46 -0.005224 0.213232 -0.023553 47 0.017592 -0.005970 -0.067159 48 -0.051253 0.096829 -0.032789 49 -0.104208 -0.136291 0.831183 50 -0.066487 0.012576 0.191520 51 0.049446 -0.030792 0.189176 52 0.118157 -0.098830 0.787260 53 0.044475 -0.068494 0.365431 54 -0.041974 -0.018699 0.430995 55 -0.056612 0.064556 0.461683 56 -0.068731 0.054678 0.123951 57 -0.007930 0.035937 0.548951 58 0.007535 0.008775 0.494542 59 0.076512 0.052035 0.179719 60 0.041963 0.069999 0.380749 61 0.098724 -0.004446 -0.064365 62 0.080933 -0.063897 -0.011273 63 -0.019583 -0.018731 -0.140853 64 0.020763 0.007419 -0.111926 65 -0.070325 -0.085363 -0.023538 66 -0.093252 0.028080 -0.050365 67 -0.033524 0.001541 -0.233802 68 -0.117282 0.063430 -0.274387 69 -0.086842 -0.027553 -0.159332 70 0.078568 -0.032308 -0.129030 71 0.123500 0.076606 -0.282081 72 0.041140 0.002038 -0.216598 73 -0.020706 0.010101 0.042549 74 -0.016063 0.009026 0.015905 75 0.009219 0.010538 0.075036 76 -0.003682 0.002493 0.073143 77 0.016296 0.015997 0.020697 78 0.024541 -0.001769 0.034376 79 0.011753 0.000665 0.096950 80 0.022175 -0.007286 0.063889 81 0.010069 0.003504 0.043523 82 -0.008530 0.007395 0.039398 83 -0.019768 -0.011741 0.073614 84 -0.011654 0.000285 0.093967 85 0.005596 0.042580 0.062574 86 -0.004520 0.043953 0.068572 87 -0.019332 0.035581 0.045893 88 -0.015933 0.043590 0.043579 89 0.011654 0.040471 0.040014 90 0.017420 0.032133 0.050639 91 -0.016470 -0.013158 -0.134683 92 -0.010686 -0.022827 -0.127750 93 0.011013 -0.010751 -0.126031 94 0.017580 -0.027153 -0.139905 95 0.004526 -0.022080 -0.152601 96 -0.007413 -0.027298 -0.147849 97 0.004256 0.023428 0.174119 98 0.004108 0.020074 0.170265 99 -0.001158 0.021761 0.167325 100 0.001292 0.020603 0.164300 101 -0.002572 0.020805 0.173137 102 -0.003761 0.022193 0.172173 103 -0.000563 -0.020605 0.025506 104 -0.001366 -0.018723 0.027071 105 -0.002024 -0.019295 0.031353 106 0.000152 -0.017129 0.029376 107 0.002962 -0.019384 0.027565 108 0.002450 -0.017583 0.025755 109 0.000332 -0.167916 -0.176648 110 -0.000360 -0.164909 -0.176211 111 -0.002937 -0.169125 -0.173401 112 -0.002665 -0.165255 -0.173428 113 0.001532 -0.167106 -0.175386 114 0.002100 -0.167371 -0.172500 115 -0.001115 0.068298 -0.203963 116 -0.000279 0.067564 -0.202909 117 0.002453 0.068718 -0.205477 118 0.001216 0.066568 -0.207710 119 -0.001646 0.066480 -0.208517 120 -0.002800 0.067949 -0.205157 121 -0.000244 0.066562 -0.340976 122 -0.000042 0.066708 -0.338998 123 -0.000692 0.067194 -0.336308 124 -0.000592 0.067615 -0.336185 125 0.000837 0.065900 -0.349426 126 0.000856 0.065159 -0.351187 127 -0.000033 -0.029770 -0.204653 128 0.000030 -0.030069 -0.207217 129 -0.000044 -0.030807 -0.209687 130 -0.000138 -0.030708 -0.209402 131 0.000093 -0.028840 -0.196340 132 0.000040 -0.028639 -0.195698 133 -0.104365 -0.067088 -0.415719 134 -0.355884 -0.502848 0.207938 ---------------------------------------- Tot 0.192877 0.115850 -0.378672 ---------------------------------------- Max 0.831183 Res 0.140341 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.502848 constrained Stress-tensor-Voigt (kbar): -18.32 -18.72 -8.54 0.16 -0.62 0.09 (Free)E + p*V (eV/cell) -118039.6850 Target enthalpy (eV/cell) -118089.9505 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.749 1.813 -0.018 1.740 1.730 1.733 -0.095 -0.084 -0.098 0.006 0.005 0.004 0.006 0.007 2 6.742 1.809 -0.015 1.731 1.738 1.726 -0.093 -0.084 -0.096 0.006 0.004 0.003 0.006 0.007 3 6.786 1.855 -0.035 1.668 1.883 1.679 -0.078 -0.140 -0.077 0.006 0.007 0.005 0.006 0.006 4 6.787 1.852 -0.034 1.662 1.893 1.681 -0.078 -0.141 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.760 1.808 -0.017 1.733 1.737 1.750 -0.104 -0.083 -0.092 0.008 0.007 0.003 0.004 0.006 6 6.781 1.870 -0.040 1.668 1.839 1.697 -0.074 -0.131 -0.082 0.006 0.007 0.007 0.007 0.007 7 6.792 1.841 -0.030 1.697 1.928 1.634 -0.083 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.763 1.816 -0.021 1.739 1.736 1.745 -0.095 -0.083 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.752 1.818 -0.020 1.742 1.725 1.734 -0.094 -0.083 -0.100 0.007 0.005 0.004 0.006 0.008 10 6.797 1.838 -0.030 1.694 1.937 1.637 -0.083 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.775 1.874 -0.040 1.675 1.824 1.692 -0.075 -0.129 -0.080 0.006 0.007 0.007 0.008 0.006 12 6.748 1.808 -0.016 1.715 1.728 1.758 -0.098 -0.082 -0.093 0.008 0.007 0.003 0.003 0.006 25 6.782 1.857 -0.038 1.763 1.708 1.760 -0.101 -0.099 -0.101 0.006 0.006 0.006 0.007 0.006 26 6.822 1.858 -0.045 1.784 1.734 1.771 -0.109 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 27 6.796 1.858 -0.040 1.761 1.749 1.741 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.797 1.857 -0.040 1.758 1.754 1.740 -0.101 -0.106 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.822 1.858 -0.045 1.786 1.731 1.771 -0.109 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.784 1.857 -0.038 1.759 1.713 1.763 -0.100 -0.100 -0.101 0.006 0.006 0.006 0.007 0.006 31 6.818 1.859 -0.044 1.775 1.724 1.782 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.824 1.860 -0.046 1.776 1.729 1.785 -0.108 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.799 1.858 -0.041 1.743 1.774 1.736 -0.097 -0.110 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.822 1.860 -0.046 1.774 1.735 1.779 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.007 0.007 35 6.820 1.860 -0.045 1.776 1.733 1.777 -0.107 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 36 6.801 1.858 -0.041 1.742 1.777 1.736 -0.097 -0.111 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.810 1.855 -0.040 1.761 1.753 1.755 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.830 1.854 -0.043 1.773 1.758 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 51 6.831 1.854 -0.043 1.774 1.757 1.771 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.811 1.855 -0.040 1.762 1.754 1.757 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 53 6.827 1.854 -0.042 1.773 1.754 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.771 1.753 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.826 1.855 -0.043 1.770 1.752 1.773 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.833 1.856 -0.044 1.771 1.762 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.763 1.758 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.820 1.855 -0.042 1.763 1.761 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 60 6.828 1.855 -0.043 1.769 1.754 1.774 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -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 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 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 82 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.188 0.400 0.194 1.971 1.983 1.975 1.982 1.975 0.007 0.005 0.008 0.006 0.008 0.213 0.233 0.226 14 11.164 0.305 0.291 1.981 1.971 1.969 1.981 1.968 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 15 11.190 0.367 0.220 1.974 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.006 0.235 0.236 0.219 16 11.190 0.375 0.214 1.974 1.982 1.975 1.982 1.970 0.007 0.005 0.008 0.005 0.007 0.234 0.235 0.217 17 11.168 0.301 0.295 1.982 1.971 1.968 1.980 1.969 0.005 0.007 0.008 0.006 0.003 0.227 0.234 0.211 18 11.180 0.397 0.193 1.971 1.983 1.975 1.983 1.975 0.007 0.005 0.008 0.006 0.008 0.212 0.232 0.225 19 11.176 0.310 0.299 1.972 1.977 1.968 1.971 1.978 0.004 0.007 0.008 0.007 0.005 0.216 0.235 0.219 20 11.172 0.307 0.297 1.972 1.977 1.967 1.972 1.979 0.004 0.007 0.008 0.007 0.005 0.216 0.233 0.220 21 11.202 0.355 0.231 1.973 1.980 1.975 1.982 1.973 0.006 0.005 0.007 0.003 0.006 0.239 0.235 0.233 22 11.169 0.325 0.280 1.971 1.979 1.969 1.973 1.979 0.004 0.007 0.008 0.007 0.005 0.211 0.232 0.218 23 11.167 0.320 0.288 1.971 1.979 1.969 1.972 1.978 0.004 0.007 0.008 0.007 0.006 0.210 0.232 0.217 24 11.200 0.349 0.234 1.972 1.980 1.975 1.982 1.974 0.006 0.005 0.007 0.003 0.006 0.239 0.236 0.235 37 11.227 0.430 0.188 1.978 1.981 1.976 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.230 38 11.177 0.350 0.226 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.232 39 11.178 0.349 0.227 1.977 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.231 40 11.224 0.425 0.190 1.977 1.980 1.977 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.230 41 11.186 0.358 0.224 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.230 0.230 42 11.187 0.361 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.231 43 11.189 0.367 0.218 1.977 1.978 1.973 1.979 1.978 0.005 0.006 0.007 0.006 0.005 0.229 0.229 0.231 44 11.180 0.336 0.238 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.228 0.233 0.233 45 11.186 0.341 0.235 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.228 0.233 0.235 46 11.184 0.361 0.221 1.977 1.978 1.973 1.979 1.978 0.005 0.006 0.007 0.005 0.005 0.230 0.229 0.229 47 11.208 0.385 0.212 1.977 1.980 1.975 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.233 48 11.203 0.380 0.214 1.977 1.980 1.975 1.980 1.977 0.006 0.005 0.007 0.005 0.006 0.231 0.230 0.232 61 11.164 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.231 62 11.172 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.231 0.231 63 11.165 0.321 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.230 0.231 64 11.163 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.172 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.231 0.231 66 11.164 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.228 68 11.181 0.347 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 11.178 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 70 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 0.230 0.229 71 11.181 0.347 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.228 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 0.231 86 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 0.320 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 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.091 0.535 0.033 0.216 0.241 0.219 0.110 0.070 0.109 0.140 0.105 0.074 0.100 0.138 134 2.085 0.494 0.036 0.206 0.249 0.213 0.113 0.073 0.114 0.149 0.116 0.070 0.108 0.145 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 8. Mean atomic displacement = 0.0251 * Maximum dynamic memory allocated = 338 MB siesta: ============================== Begin CG move = 26 ============================== outcoor: Atomic coordinates (fractional): 0.46586078 0.42316884 0.38279736 1 1 O 0.50315209 0.92442417 0.38297620 1 2 O 0.99537890 0.17232776 0.37971258 1 3 O 0.97479588 0.67269950 0.37893403 1 4 O 0.64878368 0.15182398 0.38306928 1 5 O 0.65191187 0.66324428 0.38098484 1 6 O 0.81481563 0.41348810 0.37932302 1 7 O 0.79844792 0.93051053 0.38178321 1 8 O 0.17015829 0.43009606 0.38254039 1 9 O 0.15470666 0.91214566 0.37855275 1 10 O 0.31409346 0.16648572 0.38181483 1 11 O 0.32118855 0.64959790 0.38222967 1 12 O 0.64969510 0.32768784 0.37149860 2 13 Zn 0.65442902 0.81175297 0.36280911 2 14 Zn 0.98555663 0.33720838 0.36921921 2 15 Zn 0.98366381 0.83746144 0.36902109 2 16 Zn 0.31199321 0.31396662 0.36287656 2 17 Zn 0.32067408 0.82841632 0.37146858 2 18 Zn 0.45953138 0.09370265 0.36175317 2 19 Zn 0.50840342 0.58746829 0.36116511 2 20 Zn 0.15138251 0.07830426 0.36858692 2 21 Zn 0.12479072 0.59449437 0.36184539 2 22 Zn 0.84594405 0.09839742 0.36186301 2 23 Zn 0.81714281 0.57858016 0.36817492 2 24 Zn 0.64540934 0.32745464 0.32747682 1 25 O 0.65055465 0.82937671 0.32223561 1 26 O 0.98653886 0.33069238 0.32517381 1 27 O 0.98212124 0.83089902 0.32485696 1 28 O 0.31799807 0.32912860 0.32239037 1 29 O 0.32389321 0.82807248 0.32732695 1 30 O 0.48502065 0.08090749 0.32200209 1 31 O 0.48357976 0.58074263 0.32114911 1 32 O 0.15346494 0.08072511 0.32352731 1 33 O 0.15340785 0.58099043 0.32173085 1 34 O 0.81577503 0.08136968 0.32204432 1 35 O 0.81551135 0.58042625 0.32327999 1 36 O 0.81651419 0.41171333 0.31139883 2 37 Zn 0.81943141 0.91237868 0.30886033 2 38 Zn 0.14891552 0.41193503 0.30876361 2 39 Zn 0.15232790 0.91167628 0.31138772 2 40 Zn 0.48694822 0.41133376 0.30900068 2 41 Zn 0.48176717 0.91191529 0.30915509 2 42 Zn 0.65097591 0.16935754 0.30780911 2 43 Zn 0.65398280 0.66232368 0.30730291 2 44 Zn 0.31521272 0.16198041 0.30741594 2 45 Zn 0.31777886 0.67152585 0.30772478 2 46 Zn 0.98832796 0.16466846 0.30884203 2 47 Zn 0.98101384 0.66425681 0.30882785 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31984598 0.50365857 0.39413602 4 133 Al 0.65102932 0.00321578 0.39365319 4 134 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 -3.6310 D Electric field for dipole correction = 0.000000 0.000000 0.001004 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.0659 -118089.8201 -118089.8201 0.0333 -4.2059 Dipole moment in unit cell = 0.0000 -0.0000 -5.7603 D Electric field for dipole correction = 0.000000 0.000000 0.001592 Ry/Bohr/e siesta: 2 -118090.0983 -118089.9918 -118089.9918 0.0199 -4.0729 Dipole moment in unit cell = 0.0000 -0.0000 -4.9372 D Electric field for dipole correction = 0.000000 0.000000 0.001365 Ry/Bohr/e siesta: 3 -118090.0474 -118089.9438 -118089.9438 0.0119 -4.1420 Dipole moment in unit cell = 0.0000 -0.0000 -4.3760 D Electric field for dipole correction = 0.000000 0.000000 0.001210 Ry/Bohr/e siesta: 4 -118090.0401 -118089.9858 -118089.9858 0.0062 -4.2033 Dipole moment in unit cell = 0.0000 -0.0000 -4.0747 D Electric field for dipole correction = 0.000000 0.000000 0.001126 Ry/Bohr/e siesta: 5 -118090.0419 -118090.0099 -118090.0099 0.0056 -4.2189 Dipole moment in unit cell = 0.0000 -0.0000 -4.1680 D Electric field for dipole correction = 0.000000 0.000000 0.001152 Ry/Bohr/e siesta: 6 -118090.0385 -118090.0279 -118090.0279 0.0017 -4.2100 Dipole moment in unit cell = 0.0000 -0.0000 -4.1881 D Electric field for dipole correction = 0.000000 0.000000 0.001158 Ry/Bohr/e siesta: 7 -118090.0383 -118090.0293 -118090.0293 0.0015 -4.2092 Dipole moment in unit cell = 0.0000 -0.0000 -4.1587 D Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e siesta: 8 -118090.0382 -118090.0326 -118090.0326 0.0009 -4.2081 Dipole moment in unit cell = 0.0000 -0.0000 -4.1645 D Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e siesta: 9 -118090.0381 -118090.0331 -118090.0331 0.0007 -4.2086 Dipole moment in unit cell = 0.0000 -0.0000 -4.1710 D Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e siesta: 10 -118090.0381 -118090.0354 -118090.0354 0.0004 -4.2090 Dipole moment in unit cell = 0.0000 -0.0000 -4.1685 D Electric field for dipole correction = 0.000000 0.000000 0.001152 Ry/Bohr/e siesta: E_KS(eV) = -118090.0367 siesta: Atomic forces (eV/Ang): 1 -0.181523 0.140693 -0.016715 2 0.156064 0.116392 -0.104197 3 -0.248231 0.000336 0.173153 4 0.165917 -0.220124 0.095189 5 -0.028547 -0.201575 -0.103114 6 -0.210300 -0.106117 0.076027 7 0.027611 -0.190123 0.038854 8 0.057090 0.067851 -0.025444 9 0.170585 0.236997 0.005232 10 0.011657 0.013494 0.117245 11 0.336909 -0.167130 0.028281 12 0.008159 0.091244 -0.035350 13 0.100311 0.311119 0.049665 14 0.031424 -0.034557 -0.016675 15 -0.116856 0.104842 0.191137 16 -0.053324 0.049411 0.073640 17 -0.216542 -0.154843 0.043076 18 -0.013107 0.065715 0.017112 19 0.016604 -0.038247 0.162196 20 -0.056011 0.006956 0.120853 21 0.205965 0.073664 -0.022785 22 -0.040696 0.371646 0.026142 23 0.017537 -0.101890 0.049610 24 -0.021496 0.043578 -0.059487 25 0.005291 0.074427 0.021831 26 0.010377 0.010893 0.087599 27 0.004509 -0.032550 0.075081 28 0.005917 -0.056335 0.059277 29 -0.005613 0.044828 0.016173 30 -0.034969 0.084179 0.088324 31 0.084601 0.048496 -0.158518 32 -0.066513 0.034109 0.042653 33 -0.069289 0.004950 0.141770 34 0.010360 0.093917 -0.009395 35 0.022820 0.105583 -0.122842 36 0.052622 0.018693 0.160400 37 -0.016079 -0.023824 -0.096095 38 0.028917 -0.028753 0.017511 39 0.029556 0.031153 0.026944 40 -0.012766 0.047403 -0.061155 41 -0.017485 -0.004726 0.026795 42 0.044614 -0.015970 -0.039127 43 0.015321 0.216333 0.007244 44 0.019213 -0.061144 -0.068570 45 -0.034495 -0.015208 -0.107692 46 -0.046633 -0.150878 0.022784 47 0.040481 0.007822 -0.026407 48 -0.018472 0.066964 -0.013036 49 -0.105860 -0.124432 0.888030 50 -0.065032 0.002174 0.218013 51 0.050717 -0.028782 0.198637 52 0.114973 -0.103857 0.879153 53 0.044339 -0.070427 0.366548 54 -0.038628 -0.029527 0.435091 55 -0.054954 0.069429 0.499123 56 -0.058313 0.053458 0.154828 57 -0.001057 0.032964 0.539136 58 -0.005834 0.016788 0.518826 59 0.069264 0.045903 0.212691 60 0.044129 0.086606 0.401449 61 0.094127 -0.000828 -0.055720 62 0.073215 -0.079668 -0.016117 63 -0.022758 -0.006277 -0.131253 64 0.023470 0.005521 -0.102386 65 -0.061172 -0.096719 -0.021484 66 -0.088722 0.018381 -0.039261 67 -0.038884 -0.004931 -0.227221 68 -0.136527 0.074826 -0.283595 69 -0.092741 -0.016778 -0.148450 70 0.094511 -0.018957 -0.131666 71 0.134131 0.082286 -0.281272 72 0.045040 -0.003073 -0.221843 73 -0.021019 0.008924 0.045340 74 -0.015080 0.011506 0.014443 75 0.010871 0.008416 0.076435 76 -0.004726 0.003483 0.075928 77 0.015122 0.016478 0.016567 78 0.024535 0.000489 0.038023 79 0.012510 0.001964 0.095211 80 0.024601 -0.007919 0.062833 81 0.010419 0.002796 0.041414 82 -0.010446 0.005802 0.038839 83 -0.020995 -0.011604 0.070772 84 -0.012061 0.001078 0.096977 85 0.007617 0.043180 0.062010 86 -0.005776 0.044365 0.066692 87 -0.020952 0.035796 0.047450 88 -0.015832 0.044773 0.042197 89 0.011242 0.042169 0.040054 90 0.018577 0.031212 0.050334 91 -0.016678 -0.015366 -0.134217 92 -0.010550 -0.021315 -0.125982 93 0.010927 -0.011495 -0.124391 94 0.018708 -0.027357 -0.141015 95 0.004830 -0.024027 -0.152736 96 -0.008671 -0.027022 -0.149274 97 0.004576 0.023320 0.173857 98 0.004104 0.019961 0.170872 99 -0.001562 0.021596 0.167021 100 0.001491 0.020575 0.164529 101 -0.002477 0.020465 0.173321 102 -0.003972 0.022461 0.172839 103 -0.000593 -0.020358 0.025189 104 -0.001563 -0.018906 0.027648 105 -0.002050 -0.018899 0.031290 106 0.000377 -0.017358 0.029711 107 0.003006 -0.018982 0.027715 108 0.002446 -0.017971 0.025585 109 0.000164 -0.167626 -0.176774 110 -0.000369 -0.165157 -0.176585 111 -0.002942 -0.169031 -0.173162 112 -0.002787 -0.165377 -0.173860 113 0.001704 -0.166730 -0.175616 114 0.002236 -0.167703 -0.172611 115 -0.001219 0.068201 -0.203886 116 -0.000043 0.067596 -0.202978 117 0.002551 0.068774 -0.205459 118 0.001172 0.066588 -0.208003 119 -0.001632 0.066319 -0.208462 120 -0.002999 0.068126 -0.205262 121 -0.000172 0.066631 -0.340739 122 -0.000038 0.066762 -0.338669 123 -0.000748 0.067204 -0.336102 124 -0.000631 0.067698 -0.335844 125 0.000836 0.066013 -0.349194 126 0.000897 0.065148 -0.350921 127 -0.000019 -0.029798 -0.204957 128 0.000022 -0.030119 -0.207503 129 -0.000058 -0.030843 -0.209999 130 -0.000142 -0.030753 -0.209682 131 0.000093 -0.028868 -0.196637 132 0.000052 -0.028699 -0.195997 133 -0.077166 -0.369870 -0.317330 134 -0.173813 -0.050650 -0.291936 ---------------------------------------- Tot -0.055174 0.259841 -0.198245 ---------------------------------------- Max 0.888030 Res 0.135902 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.371646 constrained Stress-tensor-Voigt (kbar): -17.73 -18.60 -8.21 0.03 -0.58 0.04 (Free)E + p*V (eV/cell) -118040.9134 Target enthalpy (eV/cell) -118090.0367 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.748 1.813 -0.018 1.737 1.732 1.733 -0.095 -0.083 -0.098 0.006 0.005 0.004 0.006 0.007 2 6.745 1.810 -0.016 1.732 1.738 1.729 -0.093 -0.084 -0.097 0.006 0.004 0.003 0.006 0.007 3 6.786 1.856 -0.035 1.667 1.880 1.681 -0.078 -0.139 -0.078 0.006 0.007 0.005 0.006 0.006 4 6.788 1.853 -0.034 1.663 1.890 1.683 -0.077 -0.141 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.754 1.805 -0.016 1.716 1.741 1.755 -0.098 -0.084 -0.093 0.008 0.007 0.003 0.004 0.006 6 6.773 1.876 -0.041 1.668 1.821 1.700 -0.073 -0.129 -0.083 0.006 0.007 0.007 0.007 0.006 7 6.790 1.841 -0.030 1.693 1.927 1.637 -0.082 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.760 1.816 -0.020 1.740 1.734 1.742 -0.095 -0.083 -0.103 0.007 0.004 0.004 0.006 0.008 9 6.755 1.817 -0.020 1.741 1.730 1.736 -0.095 -0.083 -0.101 0.007 0.005 0.004 0.006 0.008 10 6.798 1.838 -0.030 1.696 1.936 1.638 -0.082 -0.149 -0.075 0.007 0.006 0.003 0.006 0.006 11 6.767 1.878 -0.041 1.672 1.811 1.694 -0.074 -0.127 -0.081 0.006 0.007 0.007 0.008 0.006 12 6.759 1.809 -0.018 1.726 1.734 1.759 -0.101 -0.082 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.780 1.857 -0.037 1.761 1.709 1.760 -0.100 -0.099 -0.101 0.006 0.006 0.006 0.007 0.006 26 6.823 1.858 -0.045 1.782 1.735 1.773 -0.108 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 27 6.793 1.858 -0.040 1.759 1.748 1.740 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.795 1.858 -0.040 1.758 1.753 1.738 -0.101 -0.106 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.822 1.858 -0.045 1.784 1.731 1.772 -0.109 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.784 1.858 -0.038 1.760 1.713 1.761 -0.099 -0.100 -0.101 0.006 0.006 0.006 0.007 0.006 31 6.821 1.860 -0.045 1.778 1.724 1.784 -0.108 -0.097 -0.109 0.007 0.008 0.006 0.007 0.007 32 6.823 1.860 -0.046 1.775 1.728 1.784 -0.108 -0.098 -0.109 0.007 0.008 0.006 0.007 0.007 33 6.797 1.858 -0.040 1.744 1.771 1.736 -0.098 -0.109 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.819 1.860 -0.045 1.771 1.734 1.778 -0.106 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 35 6.820 1.860 -0.045 1.775 1.733 1.778 -0.107 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 36 6.800 1.858 -0.041 1.743 1.773 1.739 -0.098 -0.110 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.753 1.754 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.830 1.854 -0.043 1.773 1.757 1.771 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.830 1.854 -0.043 1.774 1.757 1.771 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.759 1.753 1.754 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.827 1.854 -0.042 1.773 1.753 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.772 1.752 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.826 1.855 -0.043 1.769 1.751 1.773 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 56 6.832 1.855 -0.044 1.770 1.762 1.772 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.764 1.758 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.763 1.759 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.770 1.760 1.771 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.827 1.855 -0.043 1.769 1.753 1.774 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -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 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 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 82 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.183 0.396 0.195 1.971 1.983 1.975 1.983 1.975 0.007 0.005 0.009 0.006 0.008 0.214 0.232 0.225 14 11.168 0.307 0.292 1.981 1.970 1.969 1.981 1.969 0.006 0.007 0.008 0.006 0.003 0.226 0.234 0.208 15 11.193 0.371 0.219 1.974 1.982 1.975 1.982 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.236 0.219 16 11.187 0.368 0.218 1.974 1.982 1.975 1.982 1.970 0.007 0.005 0.008 0.005 0.007 0.234 0.235 0.218 17 11.169 0.300 0.297 1.981 1.970 1.969 1.980 1.970 0.005 0.007 0.008 0.006 0.003 0.227 0.234 0.211 18 11.178 0.396 0.193 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.212 0.230 0.225 19 11.181 0.318 0.296 1.973 1.977 1.967 1.971 1.978 0.004 0.007 0.009 0.008 0.005 0.215 0.233 0.220 20 11.175 0.309 0.298 1.973 1.977 1.967 1.972 1.979 0.004 0.007 0.008 0.007 0.005 0.217 0.233 0.219 21 11.198 0.342 0.239 1.972 1.979 1.975 1.981 1.973 0.006 0.005 0.007 0.003 0.006 0.240 0.237 0.235 22 11.169 0.327 0.280 1.971 1.979 1.969 1.973 1.979 0.004 0.007 0.008 0.007 0.005 0.210 0.232 0.217 23 11.170 0.325 0.286 1.971 1.979 1.969 1.972 1.978 0.004 0.006 0.008 0.007 0.006 0.210 0.232 0.217 24 11.199 0.343 0.238 1.972 1.979 1.975 1.981 1.974 0.006 0.005 0.007 0.003 0.005 0.240 0.237 0.235 37 11.232 0.435 0.185 1.978 1.981 1.977 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.231 38 11.177 0.353 0.225 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.231 39 11.179 0.353 0.225 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.230 40 11.230 0.433 0.187 1.977 1.981 1.977 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.231 41 11.188 0.362 0.222 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.230 42 11.187 0.361 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.230 43 11.191 0.373 0.216 1.977 1.978 1.974 1.979 1.978 0.005 0.006 0.007 0.006 0.005 0.230 0.229 0.230 44 11.182 0.334 0.239 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.234 0.234 45 11.185 0.339 0.237 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.234 0.234 46 11.187 0.367 0.219 1.977 1.978 1.973 1.979 1.978 0.005 0.006 0.007 0.005 0.005 0.230 0.229 0.229 47 11.209 0.385 0.213 1.977 1.980 1.975 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.231 0.232 0.233 48 11.207 0.384 0.213 1.977 1.980 1.975 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.232 61 11.164 0.323 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.231 62 11.172 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.231 0.231 63 11.164 0.320 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.230 0.231 64 11.162 0.319 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.173 0.330 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.231 0.231 66 11.163 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.170 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.228 68 11.182 0.347 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.229 71 11.182 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 0.234 0.231 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.082 0.525 0.034 0.214 0.242 0.217 0.109 0.070 0.111 0.141 0.106 0.072 0.102 0.139 134 2.086 0.515 0.034 0.210 0.247 0.215 0.113 0.070 0.110 0.144 0.111 0.069 0.105 0.143 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 340 MB siesta: ============================== Begin CG move = 27 ============================== outcoor: Atomic coordinates (fractional): 0.46526549 0.42268895 0.38230127 1 1 O 0.50376519 0.92336665 0.38215853 1 2 O 1.00056228 0.17171874 0.38019607 1 3 O 0.97223443 0.67443313 0.37960774 1 4 O 0.64883130 0.15281551 0.38185209 1 5 O 0.65297655 0.66186607 0.38234776 1 6 O 0.81417607 0.41462586 0.37968902 1 7 O 0.79883631 0.93136400 0.38118549 1 8 O 0.17007378 0.43143897 0.38198007 1 9 O 0.15372519 0.91188019 0.37918383 1 10 O 0.31042191 0.16632852 0.38266872 1 11 O 0.32162743 0.64847709 0.38136739 1 12 O 0.65116948 0.32341287 0.37234054 2 13 Zn 0.65463538 0.80764830 0.36279113 2 14 Zn 0.98549509 0.33627940 0.36987518 2 15 Zn 0.98366422 0.83743520 0.36987737 2 16 Zn 0.30981975 0.31174430 0.36294295 2 17 Zn 0.32079826 0.82789656 0.37230228 2 18 Zn 0.45719026 0.09278286 0.36077542 2 19 Zn 0.51142188 0.58649064 0.36092423 2 20 Zn 0.15168671 0.07686504 0.36886458 2 21 Zn 0.12170181 0.59800702 0.36174976 2 22 Zn 0.85054829 0.09908450 0.36143349 2 23 Zn 0.81764693 0.57846591 0.36823236 2 24 Zn 0.64531780 0.32894174 0.32813735 1 25 O 0.65088795 0.82847913 0.32219903 1 26 O 0.98691294 0.33041654 0.32543701 1 27 O 0.98206412 0.83101040 0.32558870 1 28 O 0.31784260 0.32839936 0.32256264 1 29 O 0.32438295 0.82991789 0.32795526 1 30 O 0.48476232 0.08152968 0.32169925 1 31 O 0.48329373 0.58146750 0.32105944 1 32 O 0.15327950 0.08126453 0.32417460 1 33 O 0.15338593 0.58146665 0.32175264 1 34 O 0.81647181 0.08139596 0.32201903 1 35 O 0.81567836 0.58064397 0.32389903 1 36 O 0.81646196 0.41235971 0.31190484 2 37 Zn 0.81968456 0.91205695 0.30890164 2 38 Zn 0.14914422 0.41242704 0.30882075 2 39 Zn 0.15199985 0.91118055 0.31213530 2 40 Zn 0.48645495 0.41169697 0.30896583 2 41 Zn 0.48204209 0.91183055 0.30907710 2 42 Zn 0.65138794 0.17234941 0.30795113 2 43 Zn 0.65420489 0.66288546 0.30742425 2 44 Zn 0.31497182 0.16156880 0.30756631 2 45 Zn 0.31790877 0.67530925 0.30774978 2 46 Zn 0.98902497 0.16498065 0.30871820 2 47 Zn 0.98016039 0.66508489 0.30881796 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31976561 0.50486513 0.39322559 4 133 Al 0.64998821 0.00202467 0.39400441 4 134 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 -2.7539 D Electric field for dipole correction = 0.000000 0.000000 0.000761 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118089.9316 -118089.4997 -118089.4997 0.0539 -4.2051 Dipole moment in unit cell = 0.0000 -0.0000 -9.0184 D Electric field for dipole correction = 0.000000 0.000000 0.002493 Ry/Bohr/e siesta: 2 -118090.1985 -118089.6508 -118089.6508 0.0482 -3.8649 Dipole moment in unit cell = 0.0000 -0.0000 -5.1407 D Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e siesta: 3 -118089.8567 -118089.6207 -118089.6208 0.0299 -4.1071 Dipole moment in unit cell = 0.0000 -0.0000 -5.1291 D Electric field for dipole correction = 0.000000 0.000000 0.001418 Ry/Bohr/e siesta: 4 -118089.8553 -118089.6316 -118089.6316 0.0280 -4.1107 Dipole moment in unit cell = 0.0000 -0.0000 -4.1522 D Electric field for dipole correction = 0.000000 0.000000 0.001148 Ry/Bohr/e siesta: 5 -118089.8527 -118089.7669 -118089.7669 0.0089 -4.2159 Dipole moment in unit cell = 0.0000 -0.0000 -4.0088 D Electric field for dipole correction = 0.000000 0.000000 0.001108 Ry/Bohr/e siesta: 6 -118089.8496 -118089.7936 -118089.7936 0.0055 -4.2184 Dipole moment in unit cell = 0.0000 -0.0000 -4.1834 D Electric field for dipole correction = 0.000000 0.000000 0.001156 Ry/Bohr/e siesta: 7 -118089.8465 -118089.8194 -118089.8194 0.0043 -4.2092 Dipole moment in unit cell = 0.0000 -0.0000 -4.1784 D Electric field for dipole correction = 0.000000 0.000000 0.001155 Ry/Bohr/e siesta: 8 -118089.8449 -118089.8299 -118089.8299 0.0016 -4.2049 Dipole moment in unit cell = 0.0000 -0.0000 -4.1873 D Electric field for dipole correction = 0.000000 0.000000 0.001157 Ry/Bohr/e siesta: 9 -118089.8448 -118089.8327 -118089.8327 0.0016 -4.2013 Dipole moment in unit cell = 0.0000 -0.0000 -4.2064 D Electric field for dipole correction = 0.000000 0.000000 0.001163 Ry/Bohr/e siesta: 10 -118089.8446 -118089.8386 -118089.8386 0.0006 -4.2039 Dipole moment in unit cell = 0.0000 -0.0000 -4.2076 D Electric field for dipole correction = 0.000000 0.000000 0.001163 Ry/Bohr/e siesta: 11 -118089.8447 -118089.8389 -118089.8389 0.0006 -4.2040 Dipole moment in unit cell = 0.0000 -0.0000 -4.2023 D Electric field for dipole correction = 0.000000 0.000000 0.001162 Ry/Bohr/e siesta: 12 -118089.8447 -118089.8417 -118089.8417 0.0003 -4.2044 Dipole moment in unit cell = 0.0000 -0.0000 -4.2004 D Electric field for dipole correction = 0.000000 0.000000 0.001161 Ry/Bohr/e siesta: E_KS(eV) = -118089.8429 siesta: Atomic forces (eV/Ang): 1 -0.148372 0.168218 0.029005 2 0.123837 0.200355 0.092120 3 -0.962090 0.158585 0.156559 4 0.360093 -0.504555 0.199241 5 -0.089047 -1.372250 0.373710 6 -0.460176 -0.083813 -0.202058 7 0.127055 -0.487951 0.046934 8 -0.240112 0.144601 0.141400 9 0.022304 0.217791 0.035759 10 0.277952 -0.127495 0.175053 11 1.058320 -0.442953 -0.414019 12 -0.007150 0.665736 -0.088268 13 -0.026583 0.729387 -0.255327 14 0.121909 0.475684 0.049304 15 -0.139274 0.349673 0.024137 16 -0.228992 0.286859 -0.155517 17 -0.277834 -0.112749 0.101534 18 -0.098712 0.187304 -0.231991 19 -0.515364 0.132114 1.209852 20 0.338379 0.104072 0.332371 21 0.397240 0.058097 -0.019895 22 -0.101121 -0.038275 0.020999 23 -0.271241 -0.170043 0.488494 24 -0.160514 0.071551 0.041538 25 -0.019682 0.003366 -0.201868 26 -0.028690 0.151998 0.180050 27 -0.027072 -0.002859 0.059569 28 -0.057044 -0.083180 -0.046372 29 0.018223 0.111788 -0.095330 30 -0.014400 0.030038 0.006491 31 0.248553 -0.027114 -0.425595 32 -0.066885 0.076131 -0.009077 33 -0.047942 -0.087519 -0.066717 34 0.014519 0.245709 -0.054484 35 -0.071246 0.149475 -0.278985 36 0.010841 0.136535 0.000810 37 0.025394 -0.208698 -0.244288 38 0.065419 0.039013 0.051496 39 0.012565 -0.053665 0.092790 40 -0.010006 0.228057 -0.249817 41 -0.013594 -0.084689 0.165725 42 0.073301 -0.000941 0.025802 43 0.043548 -0.170358 0.057105 44 0.040551 -0.290032 -0.218677 45 -0.157632 0.102689 -0.283648 46 -0.104721 -0.428014 0.080406 47 0.109103 0.044838 0.020956 48 0.011912 0.063561 0.032961 49 -0.108030 -0.105874 0.965804 50 -0.062953 -0.014415 0.260435 51 0.052607 -0.025534 0.213995 52 0.110127 -0.112512 0.998313 53 0.043511 -0.073518 0.367504 54 -0.033202 -0.047122 0.441954 55 -0.051630 0.078364 0.560858 56 -0.041641 0.052310 0.202542 57 0.009948 0.028380 0.523173 58 -0.027555 0.030039 0.557900 59 0.057232 0.035792 0.263300 60 0.047721 0.114346 0.439534 61 0.086106 0.005618 -0.041629 62 0.060827 -0.105421 -0.022578 63 -0.027355 0.014448 -0.115365 64 0.027599 0.002810 -0.086367 65 -0.046410 -0.115912 -0.016756 66 -0.081237 0.003648 -0.020997 67 -0.046951 -0.015195 -0.216564 68 -0.168543 0.093584 -0.297486 69 -0.102827 0.000942 -0.130670 70 0.120336 0.002185 -0.134528 71 0.151805 0.091811 -0.278257 72 0.051258 -0.011785 -0.230289 73 -0.021432 0.006939 0.049636 74 -0.013558 0.015501 0.011852 75 0.013432 0.004930 0.078548 76 -0.006329 0.005099 0.079865 77 0.013257 0.017140 0.009939 78 0.024543 0.004018 0.043563 79 0.013633 0.003907 0.092180 80 0.028557 -0.008758 0.060965 81 0.011074 0.001498 0.037927 82 -0.013502 0.003294 0.037972 83 -0.022968 -0.011392 0.065903 84 -0.012741 0.002473 0.101601 85 0.010827 0.044177 0.061262 86 -0.007824 0.044881 0.063935 87 -0.023517 0.036189 0.050140 88 -0.015590 0.046560 0.040369 89 0.010592 0.044983 0.040460 90 0.020385 0.029593 0.050110 91 -0.016983 -0.018856 -0.133422 92 -0.010303 -0.018926 -0.123197 93 0.010726 -0.012609 -0.121656 94 0.020480 -0.027682 -0.142816 95 0.005347 -0.027030 -0.152827 96 -0.010683 -0.026571 -0.151553 97 0.005092 0.023167 0.173253 98 0.004122 0.019796 0.171588 99 -0.002172 0.021304 0.166344 100 0.001804 0.020626 0.164651 101 -0.002374 0.019880 0.173382 102 -0.004302 0.022912 0.173613 103 -0.000631 -0.019969 0.024379 104 -0.001918 -0.019148 0.028278 105 -0.002100 -0.018256 0.030870 106 0.000751 -0.017649 0.029979 107 0.003097 -0.018374 0.027697 108 0.002402 -0.018498 0.025026 109 -0.000103 -0.167349 -0.176841 110 -0.000379 -0.165734 -0.177033 111 -0.002952 -0.169054 -0.172661 112 -0.002991 -0.165735 -0.174395 113 0.001983 -0.166299 -0.175864 114 0.002452 -0.168416 -0.172634 115 -0.001397 0.068241 -0.203626 116 0.000338 0.067805 -0.202975 117 0.002701 0.069078 -0.205282 118 0.001102 0.066772 -0.208350 119 -0.001607 0.066265 -0.208234 120 -0.003314 0.068560 -0.205299 121 -0.000134 0.066579 -0.340972 122 -0.000036 0.066723 -0.338712 123 -0.000821 0.067080 -0.336383 124 -0.000716 0.067750 -0.335888 125 0.000854 0.066078 -0.349409 126 0.000959 0.064991 -0.351093 127 0.000005 -0.029762 -0.204784 128 0.000008 -0.030116 -0.207305 129 -0.000081 -0.030820 -0.209844 130 -0.000148 -0.030743 -0.209480 131 0.000092 -0.028830 -0.196458 132 0.000073 -0.028716 -0.195826 133 -0.031691 -0.913878 -0.143387 134 0.100272 0.508957 -1.060060 ---------------------------------------- Tot -0.748079 -0.122360 -0.468912 ---------------------------------------- Max 1.372250 Res 0.222579 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.372250 constrained Stress-tensor-Voigt (kbar): -16.85 -18.52 -7.88 -0.14 -0.49 -0.03 (Free)E + p*V (eV/cell) -118042.1446 Target enthalpy (eV/cell) -118089.8429 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.746 1.814 -0.018 1.731 1.735 1.732 -0.094 -0.083 -0.097 0.006 0.004 0.003 0.006 0.007 2 6.747 1.811 -0.017 1.733 1.736 1.733 -0.094 -0.083 -0.098 0.006 0.004 0.003 0.006 0.007 3 6.785 1.858 -0.036 1.665 1.876 1.684 -0.077 -0.139 -0.078 0.006 0.007 0.005 0.006 0.007 4 6.789 1.855 -0.035 1.665 1.883 1.686 -0.076 -0.140 -0.080 0.006 0.007 0.005 0.006 0.007 5 6.746 1.802 -0.014 1.691 1.746 1.764 -0.087 -0.085 -0.096 0.007 0.007 0.003 0.003 0.005 6 6.759 1.885 -0.043 1.667 1.790 1.704 -0.071 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.787 1.840 -0.029 1.687 1.925 1.642 -0.080 -0.148 -0.076 0.006 0.006 0.003 0.006 0.006 8 6.753 1.815 -0.019 1.740 1.730 1.736 -0.095 -0.082 -0.100 0.007 0.004 0.004 0.006 0.007 9 6.759 1.816 -0.020 1.739 1.737 1.739 -0.095 -0.084 -0.102 0.007 0.005 0.004 0.006 0.008 10 6.799 1.837 -0.030 1.698 1.934 1.638 -0.082 -0.149 -0.075 0.007 0.006 0.003 0.006 0.006 11 6.754 1.884 -0.041 1.668 1.791 1.697 -0.072 -0.125 -0.082 0.005 0.007 0.007 0.007 0.006 12 6.776 1.812 -0.022 1.743 1.743 1.759 -0.107 -0.084 -0.096 0.008 0.007 0.003 0.003 0.005 25 6.777 1.858 -0.037 1.757 1.709 1.758 -0.099 -0.099 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.823 1.858 -0.045 1.780 1.736 1.775 -0.108 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 27 6.789 1.858 -0.039 1.755 1.747 1.738 -0.100 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.792 1.858 -0.040 1.757 1.750 1.736 -0.101 -0.105 -0.096 0.006 0.007 0.006 0.007 0.006 29 6.821 1.858 -0.044 1.781 1.733 1.774 -0.108 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.784 1.859 -0.039 1.761 1.713 1.759 -0.099 -0.100 -0.101 0.006 0.006 0.006 0.007 0.006 31 6.827 1.861 -0.047 1.782 1.724 1.787 -0.110 -0.096 -0.110 0.007 0.008 0.006 0.008 0.007 32 6.820 1.861 -0.045 1.774 1.728 1.783 -0.108 -0.098 -0.109 0.007 0.008 0.006 0.007 0.007 33 6.795 1.858 -0.040 1.745 1.765 1.738 -0.098 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 34 6.814 1.861 -0.044 1.766 1.733 1.777 -0.105 -0.098 -0.108 0.007 0.008 0.005 0.007 0.006 35 6.819 1.861 -0.045 1.773 1.732 1.778 -0.107 -0.098 -0.109 0.007 0.008 0.006 0.007 0.007 36 6.800 1.858 -0.041 1.745 1.767 1.743 -0.098 -0.109 -0.099 0.006 0.008 0.006 0.007 0.006 49 6.804 1.855 -0.040 1.757 1.753 1.752 -0.100 -0.105 -0.100 0.006 0.007 0.006 0.007 0.006 50 6.829 1.854 -0.043 1.773 1.756 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.802 1.855 -0.039 1.756 1.753 1.750 -0.100 -0.105 -0.099 0.006 0.007 0.006 0.007 0.006 53 6.827 1.854 -0.043 1.774 1.752 1.771 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.751 1.771 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.824 1.855 -0.043 1.769 1.751 1.773 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.855 -0.044 1.770 1.761 1.771 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.820 1.856 -0.042 1.765 1.757 1.764 -0.104 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.764 1.757 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.829 1.855 -0.043 1.770 1.760 1.770 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.826 1.855 -0.043 1.769 1.752 1.774 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -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 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 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 82 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.176 0.389 0.197 1.970 1.982 1.974 1.984 1.973 0.008 0.006 0.008 0.005 0.008 0.216 0.230 0.224 14 11.176 0.313 0.293 1.981 1.968 1.969 1.981 1.970 0.006 0.007 0.008 0.006 0.003 0.227 0.234 0.208 15 11.199 0.379 0.217 1.974 1.982 1.975 1.982 1.971 0.007 0.005 0.008 0.005 0.007 0.233 0.235 0.221 16 11.182 0.357 0.225 1.973 1.982 1.974 1.982 1.969 0.007 0.005 0.008 0.005 0.007 0.233 0.236 0.221 17 11.171 0.300 0.299 1.981 1.969 1.969 1.980 1.970 0.005 0.007 0.008 0.006 0.003 0.228 0.234 0.211 18 11.175 0.396 0.192 1.970 1.984 1.974 1.984 1.974 0.008 0.005 0.008 0.006 0.008 0.213 0.227 0.225 19 11.190 0.330 0.292 1.975 1.977 1.964 1.971 1.979 0.004 0.007 0.009 0.008 0.005 0.215 0.232 0.222 20 11.180 0.312 0.299 1.975 1.977 1.966 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.219 0.233 0.218 21 11.193 0.322 0.251 1.971 1.977 1.974 1.980 1.973 0.006 0.006 0.007 0.003 0.005 0.241 0.239 0.238 22 11.172 0.332 0.280 1.971 1.979 1.970 1.972 1.978 0.004 0.006 0.008 0.007 0.006 0.210 0.232 0.216 23 11.177 0.333 0.282 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.006 0.210 0.231 0.218 24 11.198 0.331 0.245 1.973 1.977 1.975 1.980 1.974 0.006 0.005 0.007 0.003 0.005 0.243 0.238 0.236 37 11.238 0.444 0.182 1.978 1.980 1.977 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.232 38 11.179 0.357 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.228 0.230 39 11.181 0.359 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.230 40 11.240 0.445 0.182 1.977 1.981 1.977 1.980 1.975 0.006 0.004 0.007 0.005 0.006 0.236 0.226 0.232 41 11.191 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.229 42 11.186 0.361 0.223 1.978 1.979 1.974 1.979 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.229 43 11.196 0.382 0.212 1.977 1.978 1.974 1.979 1.979 0.005 0.006 0.007 0.006 0.005 0.230 0.229 0.228 44 11.184 0.332 0.241 1.977 1.980 1.974 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.235 45 11.185 0.335 0.240 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.234 46 11.193 0.376 0.215 1.977 1.977 1.973 1.980 1.979 0.005 0.006 0.007 0.005 0.005 0.230 0.229 0.229 47 11.212 0.385 0.213 1.977 1.980 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.233 0.233 48 11.214 0.390 0.211 1.977 1.980 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.232 0.233 61 11.162 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 62 11.174 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.232 0.231 63 11.163 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 64 11.161 0.319 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.174 0.331 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.232 0.231 66 11.161 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.228 68 11.184 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.235 0.231 69 11.178 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 70 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 71 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.231 72 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.067 0.509 0.035 0.210 0.244 0.215 0.107 0.071 0.113 0.143 0.108 0.069 0.105 0.140 134 2.090 0.552 0.032 0.216 0.244 0.219 0.112 0.065 0.106 0.137 0.103 0.067 0.101 0.139 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 342 MB siesta: ============================== Begin CG move = 28 ============================== outcoor: Atomic coordinates (fractional): 0.46582011 0.42313605 0.38276346 1 1 O 0.50319398 0.92435191 0.38292033 1 2 O 0.99573306 0.17228615 0.37974562 1 3 O 0.97462087 0.67281795 0.37898006 1 4 O 0.64878694 0.15189173 0.38298611 1 5 O 0.65198461 0.66315011 0.38107796 1 6 O 0.81477193 0.41356584 0.37934803 1 7 O 0.79847446 0.93056884 0.38174237 1 8 O 0.17015252 0.43018782 0.38250210 1 9 O 0.15463960 0.91212752 0.37859586 1 10 O 0.31384260 0.16647498 0.38187317 1 11 O 0.32121853 0.64952132 0.38217075 1 12 O 0.64979584 0.32739575 0.37155613 2 13 Zn 0.65444312 0.81147251 0.36280788 2 14 Zn 0.98555242 0.33714491 0.36926403 2 15 Zn 0.98366384 0.83745965 0.36907959 2 16 Zn 0.31184471 0.31381478 0.36288109 2 17 Zn 0.32068256 0.82838081 0.37152555 2 18 Zn 0.45937142 0.09363980 0.36168636 2 19 Zn 0.50860966 0.58740149 0.36114865 2 20 Zn 0.15140329 0.07820593 0.36860589 2 21 Zn 0.12457967 0.59473438 0.36183885 2 22 Zn 0.84625864 0.09844436 0.36183367 2 23 Zn 0.81717725 0.57857236 0.36817884 2 24 Zn 0.64540309 0.32755625 0.32752195 1 25 O 0.65057742 0.82931538 0.32223311 1 26 O 0.98656442 0.33067354 0.32519180 1 27 O 0.98211734 0.83090663 0.32490696 1 28 O 0.31798744 0.32907877 0.32240214 1 29 O 0.32392668 0.82819857 0.32736988 1 30 O 0.48500300 0.08095000 0.32198140 1 31 O 0.48356021 0.58079216 0.32114298 1 32 O 0.15345227 0.08076196 0.32357154 1 33 O 0.15340636 0.58102297 0.32173234 1 34 O 0.81582264 0.08137147 0.32204259 1 35 O 0.81552276 0.58044113 0.32332229 1 36 O 0.81651062 0.41175750 0.31143341 2 37 Zn 0.81944871 0.91235670 0.30886316 2 38 Zn 0.14893114 0.41196865 0.30876752 2 39 Zn 0.15230549 0.91164241 0.31143880 2 40 Zn 0.48691451 0.41135857 0.30899830 2 41 Zn 0.48178595 0.91190950 0.30914976 2 42 Zn 0.65100406 0.16956196 0.30781882 2 43 Zn 0.65399797 0.66236207 0.30731120 2 44 Zn 0.31519626 0.16195228 0.30742621 2 45 Zn 0.31778773 0.67178436 0.30772649 2 46 Zn 0.98837558 0.16468979 0.30883357 2 47 Zn 0.98095553 0.66431339 0.30882718 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31984049 0.50374101 0.39407381 4 133 Al 0.65095819 0.00313440 0.39367719 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 29 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.6320 D Electric field for dipole correction = 0.000000 0.000000 0.001280 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.0868 -118090.2701 -118090.2701 0.0459 -4.1965 Dipole moment in unit cell = 0.0000 -0.0000 -3.1130 D Electric field for dipole correction = 0.000000 0.000000 0.000860 Ry/Bohr/e siesta: 2 -118090.1647 -118089.9802 -118089.9802 0.0325 -4.2172 Dipole moment in unit cell = 0.0000 -0.0000 -3.7715 D Electric field for dipole correction = 0.000000 0.000000 0.001042 Ry/Bohr/e siesta: 3 -118090.0574 -118090.1302 -118090.1302 0.0158 -4.2232 Dipole moment in unit cell = 0.0000 -0.0000 -3.9465 D Electric field for dipole correction = 0.000000 0.000000 0.001091 Ry/Bohr/e siesta: 4 -118090.0465 -118090.0753 -118090.0753 0.0080 -4.2091 Dipole moment in unit cell = 0.0000 -0.0000 -4.1407 D Electric field for dipole correction = 0.000000 0.000000 0.001145 Ry/Bohr/e siesta: 5 -118090.0443 -118090.0487 -118090.0487 0.0090 -4.1927 Dipole moment in unit cell = 0.0000 -0.0000 -4.2394 D Electric field for dipole correction = 0.000000 0.000000 0.001172 Ry/Bohr/e siesta: 6 -118090.0392 -118090.0317 -118090.0317 0.0017 -4.2025 Dipole moment in unit cell = 0.0000 -0.0000 -4.2487 D Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e siesta: 7 -118090.0392 -118090.0309 -118090.0309 0.0023 -4.2052 Dipole moment in unit cell = 0.0000 -0.0000 -4.1491 D Electric field for dipole correction = 0.000000 0.000000 0.001147 Ry/Bohr/e siesta: 8 -118090.0394 -118090.0323 -118090.0323 0.0011 -4.2102 Dipole moment in unit cell = 0.0000 -0.0000 -4.1484 D Electric field for dipole correction = 0.000000 0.000000 0.001147 Ry/Bohr/e siesta: 9 -118090.0394 -118090.0324 -118090.0324 0.0011 -4.2100 Dipole moment in unit cell = 0.0000 -0.0000 -4.1745 D Electric field for dipole correction = 0.000000 0.000000 0.001154 Ry/Bohr/e siesta: 10 -118090.0392 -118090.0355 -118090.0355 0.0005 -4.2087 Dipole moment in unit cell = 0.0000 -0.0000 -4.1725 D Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e siesta: E_KS(eV) = -118090.0368 siesta: Atomic forces (eV/Ang): 1 -0.178653 0.143000 -0.014247 2 0.154401 0.121965 -0.094851 3 -0.299494 0.008068 0.173828 4 0.178697 -0.239686 0.101093 5 -0.032167 -0.282803 -0.077825 6 -0.228342 -0.107781 0.061214 7 0.035552 -0.210826 0.039091 8 0.036099 0.074401 -0.013519 9 0.160551 0.236608 0.008006 10 0.029684 0.003152 0.117091 11 0.389386 -0.191560 0.004419 12 0.007810 0.130957 -0.031374 13 0.093039 0.371135 0.035994 14 0.035240 -0.003483 -0.011071 15 -0.118238 0.128207 0.193498 16 -0.064597 0.063900 0.075271 17 -0.228099 -0.157889 0.042473 18 -0.018935 0.074591 0.009259 19 -0.022291 -0.020555 0.236297 20 -0.033057 0.010915 0.134051 21 0.215695 0.077363 -0.019740 22 -0.053572 0.368790 0.026904 23 0.020887 -0.104271 0.071035 24 -0.030878 0.045055 -0.053265 25 0.003598 0.067402 0.008881 26 0.007012 0.020969 0.092940 27 0.002268 -0.030416 0.073803 28 0.003081 -0.059437 0.053176 29 -0.003785 0.049713 0.007413 30 -0.033708 0.078260 0.083706 31 0.096079 0.042265 -0.174623 32 -0.067094 0.036699 0.037708 33 -0.066849 -0.000982 0.128526 34 0.010852 0.104356 -0.013743 35 0.015765 0.108278 -0.133430 36 0.049601 0.026697 0.150822 37 -0.014092 -0.035487 -0.110310 38 0.031865 -0.024472 0.021389 39 0.028486 0.021045 0.032310 40 -0.011258 0.060629 -0.084391 41 -0.017569 -0.013467 0.035066 42 0.046910 -0.014932 -0.035269 43 0.021983 0.198664 0.004591 44 0.021131 -0.076341 -0.078588 45 -0.039890 -0.007023 -0.122352 46 -0.051153 -0.191830 0.030269 47 0.045250 0.008816 -0.019353 48 -0.013088 0.062990 -0.009365 49 -0.106035 -0.122947 0.894013 50 -0.064767 0.000806 0.221172 51 0.050556 -0.028411 0.199911 52 0.114704 -0.104546 0.888173 53 0.044554 -0.070402 0.366801 54 -0.038415 -0.030722 0.436112 55 -0.054715 0.070131 0.503423 56 -0.057061 0.053277 0.158989 57 -0.000314 0.032674 0.538255 58 -0.007396 0.017752 0.521832 59 0.068513 0.044951 0.216746 60 0.044374 0.088779 0.404200 61 0.093581 -0.000351 -0.054620 62 0.072344 -0.081461 -0.016694 63 -0.023051 -0.004825 -0.130133 64 0.023686 0.005341 -0.101340 65 -0.060191 -0.098021 -0.021068 66 -0.088124 0.017416 -0.037943 67 -0.039446 -0.005711 -0.226515 68 -0.138709 0.076174 -0.284606 69 -0.093426 -0.015657 -0.147153 70 0.096359 -0.017399 -0.131782 71 0.135330 0.082864 -0.281038 72 0.045451 -0.003588 -0.222566 73 -0.020903 0.008860 0.045713 74 -0.015029 0.011788 0.014344 75 0.010901 0.008190 0.076565 76 -0.004747 0.003598 0.076218 77 0.014986 0.016493 0.016122 78 0.024491 0.000818 0.038511 79 0.012578 0.002014 0.095000 80 0.024797 -0.007987 0.062837 81 0.010429 0.002709 0.041283 82 -0.010620 0.005603 0.038973 83 -0.021069 -0.011551 0.070567 84 -0.012039 0.001057 0.097266 85 0.007877 0.043240 0.061993 86 -0.005953 0.044367 0.066518 87 -0.021153 0.035800 0.047728 88 -0.015791 0.044858 0.042111 89 0.011181 0.042341 0.040147 90 0.018712 0.031064 0.050381 91 -0.016697 -0.015596 -0.134250 92 -0.010538 -0.021103 -0.125957 93 0.010926 -0.011532 -0.124336 94 0.018828 -0.027365 -0.141243 95 0.004853 -0.024226 -0.152820 96 -0.008798 -0.026979 -0.149488 97 0.004631 0.023334 0.173626 98 0.004120 0.019995 0.170713 99 -0.001624 0.021578 0.166785 100 0.001514 0.020604 0.164284 101 -0.002474 0.020444 0.173129 102 -0.004017 0.022512 0.172692 103 -0.000599 -0.020365 0.024870 104 -0.001609 -0.018918 0.027448 105 -0.002051 -0.018851 0.031055 106 0.000396 -0.017351 0.029483 107 0.003019 -0.018955 0.027476 108 0.002457 -0.017987 0.025260 109 0.000138 -0.167723 -0.176692 110 -0.000364 -0.165298 -0.176544 111 -0.002954 -0.169150 -0.173054 112 -0.002819 -0.165499 -0.173818 113 0.001740 -0.166811 -0.175557 114 0.002259 -0.167859 -0.172540 115 -0.001233 0.068317 -0.203785 116 -0.000014 0.067719 -0.202898 117 0.002574 0.068918 -0.205361 118 0.001172 0.066710 -0.207959 119 -0.001639 0.066430 -0.208375 120 -0.003029 0.068269 -0.205185 121 -0.000187 0.066579 -0.340881 122 -0.000045 0.066705 -0.338778 123 -0.000757 0.067151 -0.336239 124 -0.000638 0.067671 -0.335952 125 0.000866 0.066000 -0.349317 126 0.000906 0.065096 -0.351042 127 -0.000015 -0.029781 -0.204810 128 0.000019 -0.030105 -0.207360 129 -0.000063 -0.030829 -0.209859 130 -0.000143 -0.030738 -0.209542 131 0.000094 -0.028850 -0.196494 132 0.000057 -0.028690 -0.195862 133 -0.075140 -0.406297 -0.304611 134 -0.154359 -0.006532 -0.344859 ---------------------------------------- Tot -0.090670 0.261675 -0.179388 ---------------------------------------- Max 0.894013 Res 0.139031 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.406297 constrained Stress-tensor-Voigt (kbar): -17.67 -18.60 -8.21 0.01 -0.57 0.03 (Free)E + p*V (eV/cell) -118040.9817 Target enthalpy (eV/cell) -118090.0368 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.748 1.813 -0.018 1.736 1.732 1.733 -0.095 -0.083 -0.098 0.006 0.005 0.004 0.006 0.007 2 6.745 1.810 -0.016 1.732 1.738 1.729 -0.093 -0.084 -0.097 0.006 0.004 0.003 0.006 0.007 3 6.786 1.856 -0.035 1.667 1.880 1.682 -0.078 -0.139 -0.078 0.006 0.007 0.005 0.006 0.006 4 6.788 1.853 -0.034 1.663 1.889 1.684 -0.077 -0.141 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.753 1.805 -0.016 1.715 1.742 1.756 -0.097 -0.084 -0.094 0.008 0.007 0.003 0.004 0.006 6 6.773 1.876 -0.041 1.668 1.819 1.700 -0.073 -0.129 -0.083 0.006 0.007 0.007 0.008 0.006 7 6.790 1.841 -0.030 1.693 1.927 1.637 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.759 1.816 -0.020 1.740 1.734 1.741 -0.095 -0.083 -0.102 0.007 0.004 0.004 0.006 0.008 9 6.755 1.817 -0.020 1.741 1.731 1.737 -0.094 -0.083 -0.101 0.007 0.005 0.004 0.006 0.008 10 6.798 1.838 -0.030 1.696 1.936 1.638 -0.082 -0.149 -0.075 0.007 0.006 0.003 0.006 0.006 11 6.766 1.879 -0.041 1.672 1.810 1.694 -0.074 -0.127 -0.081 0.006 0.007 0.007 0.008 0.006 12 6.760 1.809 -0.018 1.727 1.735 1.759 -0.102 -0.082 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.780 1.857 -0.037 1.761 1.709 1.759 -0.100 -0.099 -0.101 0.006 0.006 0.006 0.007 0.006 26 6.823 1.858 -0.045 1.782 1.735 1.773 -0.108 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 27 6.793 1.858 -0.040 1.759 1.748 1.740 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.795 1.858 -0.040 1.757 1.753 1.738 -0.101 -0.106 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.821 1.858 -0.045 1.784 1.731 1.772 -0.109 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.784 1.858 -0.038 1.760 1.713 1.761 -0.099 -0.100 -0.101 0.006 0.006 0.006 0.007 0.006 31 6.822 1.860 -0.046 1.778 1.724 1.784 -0.108 -0.097 -0.109 0.007 0.008 0.006 0.007 0.007 32 6.822 1.860 -0.046 1.775 1.728 1.784 -0.108 -0.098 -0.109 0.007 0.008 0.006 0.007 0.007 33 6.797 1.858 -0.040 1.744 1.770 1.736 -0.098 -0.109 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.819 1.860 -0.045 1.771 1.734 1.778 -0.106 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 35 6.820 1.860 -0.045 1.774 1.733 1.778 -0.107 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 36 6.800 1.858 -0.041 1.743 1.773 1.739 -0.098 -0.110 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.759 1.753 1.754 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.830 1.854 -0.043 1.773 1.757 1.771 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.830 1.854 -0.043 1.774 1.757 1.771 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.759 1.753 1.754 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.827 1.854 -0.042 1.774 1.753 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.772 1.752 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.826 1.855 -0.043 1.769 1.751 1.773 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.855 -0.044 1.770 1.762 1.772 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.764 1.757 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.763 1.759 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.855 -0.044 1.770 1.760 1.771 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.827 1.855 -0.043 1.769 1.753 1.774 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -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 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 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 82 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.183 0.395 0.195 1.971 1.983 1.975 1.983 1.975 0.007 0.005 0.008 0.006 0.008 0.214 0.232 0.225 14 11.169 0.307 0.292 1.981 1.970 1.969 1.981 1.969 0.006 0.007 0.008 0.006 0.003 0.226 0.234 0.208 15 11.194 0.372 0.219 1.974 1.982 1.975 1.982 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.236 0.220 16 11.186 0.367 0.219 1.974 1.982 1.975 1.982 1.970 0.007 0.005 0.008 0.005 0.007 0.234 0.235 0.219 17 11.169 0.300 0.297 1.981 1.970 1.969 1.980 1.970 0.005 0.007 0.008 0.006 0.003 0.227 0.234 0.211 18 11.177 0.396 0.193 1.971 1.984 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.212 0.230 0.225 19 11.182 0.318 0.296 1.974 1.977 1.966 1.971 1.978 0.004 0.007 0.009 0.008 0.005 0.215 0.233 0.220 20 11.175 0.309 0.298 1.973 1.977 1.967 1.972 1.979 0.004 0.007 0.008 0.007 0.005 0.217 0.233 0.219 21 11.198 0.341 0.239 1.972 1.979 1.975 1.981 1.973 0.006 0.005 0.007 0.003 0.005 0.240 0.237 0.235 22 11.169 0.328 0.280 1.971 1.979 1.969 1.973 1.979 0.004 0.007 0.008 0.007 0.005 0.210 0.232 0.217 23 11.171 0.325 0.285 1.971 1.979 1.969 1.972 1.978 0.004 0.006 0.008 0.007 0.006 0.210 0.232 0.217 24 11.199 0.342 0.238 1.972 1.979 1.975 1.981 1.974 0.006 0.005 0.007 0.003 0.005 0.241 0.237 0.235 37 11.232 0.436 0.185 1.978 1.981 1.977 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.231 38 11.178 0.353 0.224 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.231 39 11.179 0.353 0.225 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.230 40 11.231 0.434 0.186 1.977 1.981 1.977 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.231 41 11.188 0.362 0.222 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.230 42 11.187 0.361 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.230 0.230 0.230 43 11.192 0.373 0.216 1.977 1.978 1.974 1.979 1.978 0.005 0.006 0.007 0.006 0.005 0.230 0.229 0.230 44 11.182 0.334 0.239 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.234 0.234 45 11.185 0.339 0.237 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.234 0.234 46 11.188 0.367 0.219 1.977 1.978 1.973 1.979 1.978 0.005 0.006 0.007 0.005 0.005 0.230 0.229 0.229 47 11.210 0.385 0.213 1.977 1.980 1.975 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.231 0.232 0.233 48 11.207 0.384 0.212 1.977 1.980 1.975 1.980 1.977 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.232 61 11.163 0.323 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.229 0.231 62 11.173 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.231 0.231 63 11.164 0.320 0.242 1.976 1.980 1.973 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.230 0.231 64 11.162 0.319 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.173 0.330 0.237 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.232 0.232 0.231 66 11.163 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.170 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.228 68 11.182 0.347 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.229 71 11.182 0.347 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.231 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.081 0.524 0.034 0.214 0.242 0.217 0.109 0.070 0.111 0.141 0.106 0.072 0.102 0.139 134 2.086 0.517 0.034 0.211 0.247 0.216 0.113 0.069 0.110 0.144 0.110 0.069 0.105 0.142 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 9. Mean atomic displacement = 0.0278 * Maximum dynamic memory allocated = 343 MB siesta: ============================== Begin CG move = 29 ============================== outcoor: Atomic coordinates (fractional): 0.46419706 0.42377434 0.38247198 1 1 O 0.50465049 0.92454275 0.38233517 1 2 O 0.99638362 0.17200475 0.38026439 1 3 O 0.97452247 0.67225496 0.37949586 1 4 O 0.64857913 0.15065260 0.38220803 1 5 O 0.65090583 0.66172004 0.38191115 1 6 O 0.81468147 0.41285949 0.37960501 1 7 O 0.79894865 0.93150262 0.38139652 1 8 O 0.17127323 0.43240946 0.38220824 1 9 O 0.15432001 0.91200257 0.37911189 1 10 O 0.31466992 0.16518358 0.38234539 1 11 O 0.32151467 0.64973423 0.38165441 1 12 O 0.65127616 0.32739997 0.37206816 2 13 Zn 0.65481178 0.80921181 0.36278183 2 14 Zn 0.98465956 0.33744514 0.36990574 2 15 Zn 0.98319460 0.83784752 0.36965708 2 16 Zn 0.30900154 0.31160894 0.36297963 2 17 Zn 0.32061268 0.82856679 0.37199385 2 18 Zn 0.45793252 0.09300876 0.36149981 2 19 Zn 0.51001576 0.58693696 0.36121397 2 20 Zn 0.15313678 0.07790785 0.36872837 2 21 Zn 0.12250557 0.59897138 0.36182618 2 22 Zn 0.84892169 0.09816284 0.36170363 2 23 Zn 0.81722780 0.57879361 0.36813202 2 24 Zn 0.64537930 0.32879157 0.32789525 1 25 O 0.65081017 0.82895780 0.32234954 1 26 O 0.98678493 0.33033165 0.32544365 1 27 O 0.98210858 0.83059329 0.32538409 1 28 O 0.31787514 0.32899392 0.32250698 1 29 O 0.32394882 0.82969766 0.32783540 1 30 O 0.48556035 0.08155537 0.32155998 1 31 O 0.48291660 0.58141850 0.32114941 1 32 O 0.15286530 0.08105000 0.32411318 1 33 O 0.15347326 0.58193952 0.32172406 1 34 O 0.81631725 0.08206730 0.32183301 1 35 O 0.81597433 0.58072791 0.32388124 1 36 O 0.81637972 0.41188669 0.31154753 2 37 Zn 0.81981836 0.91202720 0.30891707 2 38 Zn 0.14926291 0.41236946 0.30884609 2 39 Zn 0.15204475 0.91175362 0.31172272 2 40 Zn 0.48651780 0.41147192 0.30903074 2 41 Zn 0.48227682 0.91176930 0.30905547 2 42 Zn 0.65138856 0.17244417 0.30790301 2 43 Zn 0.65427267 0.66218799 0.30726207 2 44 Zn 0.31477496 0.16168358 0.30732869 2 45 Zn 0.31748684 0.67264055 0.30778454 2 46 Zn 0.98908460 0.16491556 0.30873763 2 47 Zn 0.98039492 0.66516149 0.30880804 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31925057 0.50184190 0.39313027 4 133 Al 0.64926854 0.00244363 0.39336272 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 30 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.8865 D Electric field for dipole correction = 0.000000 0.000000 0.001351 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.1163 -118089.9548 -118089.9548 0.0411 -4.2144 Dipole moment in unit cell = 0.0000 -0.0000 -2.3457 D Electric field for dipole correction = 0.000000 0.000000 0.000648 Ry/Bohr/e siesta: 2 -118090.2919 -118090.0238 -118090.0238 0.0527 -4.1093 Dipole moment in unit cell = 0.0000 -0.0000 -3.8691 D Electric field for dipole correction = 0.000000 0.000000 0.001069 Ry/Bohr/e siesta: 3 -118090.0977 -118090.0100 -118090.0100 0.0181 -4.1857 Dipole moment in unit cell = 0.0000 -0.0000 -3.9230 D Electric field for dipole correction = 0.000000 0.000000 0.001084 Ry/Bohr/e siesta: 4 -118090.0952 -118090.0165 -118090.0165 0.0162 -4.1878 Dipole moment in unit cell = 0.0000 -0.0000 -4.4285 D Electric field for dipole correction = 0.000000 0.000000 0.001224 Ry/Bohr/e siesta: 5 -118090.0883 -118090.0521 -118090.0521 0.0060 -4.1869 Dipole moment in unit cell = 0.0000 -0.0000 -4.3074 D Electric field for dipole correction = 0.000000 0.000000 0.001191 Ry/Bohr/e siesta: 6 -118090.0851 -118090.0665 -118090.0665 0.0025 -4.2065 Dipole moment in unit cell = 0.0000 -0.0000 -4.3328 D Electric field for dipole correction = 0.000000 0.000000 0.001198 Ry/Bohr/e siesta: 7 -118090.0847 -118090.0731 -118090.0731 0.0024 -4.2137 Dipole moment in unit cell = 0.0000 -0.0000 -4.3697 D Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e siesta: 8 -118090.0841 -118090.0775 -118090.0775 0.0008 -4.2051 Dipole moment in unit cell = 0.0000 -0.0000 -4.3684 D Electric field for dipole correction = 0.000000 0.000000 0.001207 Ry/Bohr/e siesta: 9 -118090.0841 -118090.0777 -118090.0777 0.0007 -4.2050 Dipole moment in unit cell = 0.0000 -0.0000 -4.3482 D Electric field for dipole correction = 0.000000 0.000000 0.001202 Ry/Bohr/e siesta: 10 -118090.0841 -118090.0810 -118090.0810 0.0004 -4.2072 Dipole moment in unit cell = 0.0000 -0.0000 -4.3494 D Electric field for dipole correction = 0.000000 0.000000 0.001202 Ry/Bohr/e siesta: E_KS(eV) = -118090.0816 siesta: Atomic forces (eV/Ang): 1 0.337133 -0.260291 -0.130950 2 -0.310947 -0.147673 -0.078173 3 -0.189350 0.042037 0.087062 4 -0.131690 0.036097 0.286594 5 -0.054807 -0.199232 0.027672 6 -0.023750 0.079462 -0.031491 7 0.082411 0.153184 0.128654 8 -0.134830 -0.016631 0.052763 9 -0.606421 -0.284773 -0.197258 10 0.053033 0.026131 0.136571 11 0.386612 -0.110857 -0.026124 12 -0.035068 -0.082490 0.093513 13 -0.320364 0.213871 -0.184959 14 0.106000 0.190272 0.101944 15 0.181254 -0.036223 -0.062966 16 -0.085077 -0.028961 0.018052 17 -0.251466 -0.180980 -0.057505 18 -0.011824 0.006912 -0.164187 19 0.010719 -0.066971 0.068453 20 -0.045269 0.080424 0.018218 21 -0.140246 0.104151 0.097192 22 0.268457 -0.222848 -0.193363 23 -0.229263 -0.100391 0.062947 24 -0.124562 -0.054714 0.097218 25 -0.003442 0.088302 -0.071364 26 0.018847 0.010303 0.039229 27 -0.001658 0.055405 0.049459 28 -0.015861 -0.008356 0.019407 29 -0.016453 -0.007876 0.019602 30 -0.013958 -0.038396 -0.083959 31 0.034156 0.038160 0.012722 32 0.051747 0.005166 0.039582 33 0.039563 -0.007318 -0.033644 34 -0.071298 0.087446 0.012413 35 -0.011790 0.070031 -0.089394 36 -0.018550 0.038382 -0.017472 37 0.072926 -0.073224 -0.105310 38 0.011757 0.098213 0.050187 39 -0.057977 -0.006845 0.088999 40 0.018771 0.042694 -0.158033 41 -0.008446 0.015890 0.100056 42 0.010703 0.024624 0.077128 43 0.017518 -0.251696 0.039981 44 0.001364 -0.092549 -0.007172 45 -0.061416 0.029416 -0.020299 46 -0.011652 -0.185282 0.099076 47 0.065742 0.050000 0.043709 48 0.010744 0.035988 0.015360 49 -0.108963 -0.101930 0.937764 50 -0.055986 -0.025205 0.246315 51 0.049286 -0.028033 0.222796 52 0.105346 -0.096245 0.952004 53 0.046433 -0.072924 0.382955 54 -0.035975 -0.052648 0.397224 55 -0.049577 0.099268 0.500879 56 -0.037526 0.044790 0.165926 57 0.022750 0.035961 0.509405 58 -0.030743 0.023632 0.541290 59 0.044382 0.044745 0.187525 60 0.046203 0.102881 0.415232 61 0.076957 0.003741 -0.027515 62 0.074816 -0.088017 -0.038135 63 -0.002958 0.000722 -0.103528 64 0.008109 0.003040 -0.092959 65 -0.063064 -0.104002 -0.037318 66 -0.075337 0.010358 -0.026456 67 -0.043987 -0.000617 -0.225522 68 -0.140820 0.074252 -0.281225 69 -0.083872 -0.014302 -0.140523 70 0.098159 -0.003255 -0.139455 71 0.130036 0.068865 -0.288440 72 0.046840 0.010439 -0.226568 73 -0.019558 0.007310 0.043692 74 -0.014801 0.012829 0.018783 75 0.009548 0.007184 0.075733 76 -0.002789 0.004611 0.078285 77 0.015195 0.016353 0.014581 78 0.022188 0.002135 0.039217 79 0.012929 0.002002 0.094292 80 0.024649 -0.007469 0.060206 81 0.009018 0.003700 0.041696 82 -0.010513 0.003327 0.039063 83 -0.020170 -0.007449 0.066552 84 -0.011764 -0.001337 0.098857 85 0.007694 0.042250 0.062126 86 -0.004784 0.045519 0.064052 87 -0.021142 0.035343 0.047324 88 -0.016088 0.046533 0.043085 89 0.011350 0.042870 0.043508 90 0.017853 0.031821 0.047627 91 -0.016384 -0.016481 -0.133606 92 -0.009612 -0.020608 -0.125351 93 0.009621 -0.014059 -0.125157 94 0.019327 -0.025990 -0.140878 95 0.005845 -0.025975 -0.152577 96 -0.010240 -0.026237 -0.149165 97 0.004620 0.023432 0.173347 98 0.004164 0.019587 0.171141 99 -0.001579 0.021750 0.166617 100 0.001259 0.020366 0.165016 101 -0.002479 0.020343 0.172767 102 -0.003800 0.022340 0.173612 103 -0.000397 -0.019778 0.025115 104 -0.001679 -0.019292 0.027714 105 -0.002175 -0.018400 0.031087 106 0.000655 -0.017655 0.029557 107 0.002949 -0.018647 0.027943 108 0.002273 -0.018204 0.025082 109 0.000131 -0.167508 -0.176514 110 -0.000507 -0.165480 -0.176856 111 -0.002880 -0.169081 -0.172847 112 -0.002719 -0.165483 -0.174054 113 0.001674 -0.166543 -0.175325 114 0.002305 -0.167992 -0.173025 115 -0.001277 0.067938 -0.203863 116 0.000136 0.068009 -0.202979 117 0.002494 0.068560 -0.205207 118 0.001101 0.066993 -0.208129 119 -0.001524 0.066041 -0.208362 120 -0.003104 0.068521 -0.205078 121 -0.000175 0.066650 -0.341115 122 0.000003 0.066609 -0.338851 123 -0.000733 0.067216 -0.336438 124 -0.000649 0.067569 -0.336021 125 0.000809 0.066100 -0.349546 126 0.000876 0.064928 -0.351152 127 -0.000012 -0.029729 -0.204623 128 0.000023 -0.030092 -0.207142 129 -0.000063 -0.030773 -0.209663 130 -0.000146 -0.030719 -0.209328 131 0.000091 -0.028791 -0.196303 132 0.000054 -0.028683 -0.195646 133 0.118619 0.607885 0.078114 134 0.459767 0.205037 -0.380264 ---------------------------------------- Tot -0.601984 -0.295294 -0.417461 ---------------------------------------- Max 0.952004 Res 0.148363 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.607885 constrained Stress-tensor-Voigt (kbar): -18.24 -18.29 -7.99 -0.15 -0.89 -0.06 (Free)E + p*V (eV/cell) -118040.9833 Target enthalpy (eV/cell) -118090.0816 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.762 1.814 -0.020 1.742 1.737 1.744 -0.097 -0.083 -0.102 0.006 0.004 0.003 0.006 0.008 2 6.761 1.813 -0.020 1.739 1.740 1.744 -0.097 -0.083 -0.102 0.006 0.004 0.003 0.006 0.008 3 6.782 1.858 -0.035 1.665 1.874 1.684 -0.078 -0.138 -0.078 0.006 0.007 0.005 0.006 0.006 4 6.790 1.855 -0.035 1.670 1.882 1.683 -0.079 -0.139 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.757 1.805 -0.017 1.717 1.744 1.758 -0.098 -0.084 -0.095 0.008 0.007 0.003 0.003 0.005 6 6.765 1.881 -0.042 1.668 1.801 1.703 -0.073 -0.126 -0.082 0.006 0.007 0.007 0.008 0.006 7 6.795 1.839 -0.030 1.698 1.928 1.636 -0.083 -0.148 -0.073 0.007 0.006 0.004 0.006 0.006 8 6.759 1.814 -0.020 1.742 1.738 1.737 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 9 6.776 1.819 -0.023 1.747 1.737 1.757 -0.097 -0.083 -0.109 0.007 0.004 0.004 0.007 0.008 10 6.797 1.838 -0.030 1.698 1.934 1.637 -0.083 -0.149 -0.075 0.007 0.006 0.003 0.006 0.006 11 6.766 1.882 -0.042 1.673 1.799 1.700 -0.074 -0.125 -0.081 0.006 0.007 0.008 0.008 0.006 12 6.758 1.807 -0.017 1.717 1.744 1.759 -0.099 -0.084 -0.095 0.008 0.007 0.003 0.003 0.005 25 6.780 1.858 -0.038 1.760 1.709 1.759 -0.100 -0.099 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.822 1.858 -0.045 1.782 1.734 1.774 -0.108 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 27 6.788 1.858 -0.039 1.756 1.745 1.738 -0.100 -0.104 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.792 1.858 -0.040 1.757 1.750 1.738 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.820 1.858 -0.044 1.783 1.731 1.772 -0.109 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.781 1.858 -0.038 1.762 1.710 1.758 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.818 1.860 -0.045 1.776 1.725 1.781 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.820 1.860 -0.045 1.774 1.730 1.781 -0.107 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.796 1.858 -0.040 1.746 1.763 1.740 -0.098 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 34 6.817 1.860 -0.045 1.768 1.736 1.777 -0.106 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 35 6.817 1.860 -0.045 1.771 1.733 1.776 -0.106 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 36 6.799 1.858 -0.041 1.747 1.764 1.743 -0.099 -0.108 -0.099 0.006 0.008 0.006 0.007 0.006 49 6.806 1.855 -0.040 1.759 1.752 1.754 -0.101 -0.104 -0.100 0.007 0.007 0.006 0.007 0.006 50 6.829 1.854 -0.043 1.773 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.805 1.855 -0.040 1.757 1.752 1.753 -0.101 -0.105 -0.100 0.007 0.007 0.006 0.007 0.006 53 6.827 1.854 -0.042 1.773 1.752 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.752 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.825 1.855 -0.043 1.768 1.752 1.773 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.856 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.820 1.855 -0.042 1.764 1.757 1.764 -0.104 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.764 1.758 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 60 6.826 1.855 -0.043 1.769 1.753 1.773 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -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 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 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 82 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.176 0.391 0.196 1.970 1.983 1.974 1.984 1.974 0.008 0.005 0.008 0.005 0.008 0.214 0.230 0.223 14 11.171 0.310 0.293 1.981 1.969 1.969 1.981 1.970 0.006 0.007 0.008 0.006 0.003 0.226 0.234 0.208 15 11.195 0.375 0.218 1.974 1.982 1.975 1.982 1.971 0.006 0.005 0.008 0.005 0.007 0.233 0.235 0.220 16 11.186 0.366 0.219 1.974 1.982 1.975 1.982 1.970 0.007 0.005 0.008 0.005 0.007 0.233 0.235 0.220 17 11.167 0.300 0.299 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.209 18 11.175 0.393 0.193 1.971 1.984 1.974 1.984 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.224 19 11.180 0.316 0.298 1.974 1.977 1.967 1.971 1.978 0.004 0.007 0.009 0.007 0.005 0.214 0.233 0.221 20 11.176 0.305 0.301 1.974 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.233 0.220 21 11.200 0.337 0.242 1.973 1.978 1.975 1.981 1.974 0.006 0.005 0.007 0.003 0.005 0.241 0.238 0.236 22 11.166 0.324 0.284 1.971 1.979 1.970 1.971 1.978 0.004 0.006 0.008 0.007 0.006 0.208 0.232 0.218 23 11.173 0.329 0.283 1.971 1.979 1.970 1.971 1.978 0.004 0.006 0.009 0.007 0.006 0.210 0.232 0.217 24 11.201 0.340 0.239 1.973 1.979 1.975 1.980 1.974 0.005 0.005 0.007 0.003 0.005 0.241 0.237 0.236 37 11.237 0.443 0.182 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.232 38 11.181 0.359 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.230 39 11.183 0.360 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.230 40 11.237 0.442 0.182 1.978 1.981 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.232 41 11.190 0.366 0.220 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.230 42 11.188 0.364 0.221 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.230 43 11.193 0.376 0.214 1.977 1.978 1.974 1.979 1.979 0.005 0.006 0.007 0.006 0.005 0.230 0.228 0.230 44 11.186 0.339 0.237 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.234 0.234 45 11.189 0.342 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.234 0.235 46 11.191 0.372 0.216 1.977 1.978 1.974 1.979 1.979 0.005 0.006 0.007 0.005 0.005 0.230 0.228 0.230 47 11.211 0.384 0.213 1.977 1.980 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.232 0.234 48 11.210 0.385 0.213 1.977 1.980 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.232 0.233 61 11.162 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.232 0.231 63 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 64 11.161 0.319 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.174 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.232 0.231 66 11.162 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.170 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.231 69 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.229 70 11.178 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 71 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.055 0.492 0.036 0.211 0.243 0.210 0.112 0.072 0.107 0.142 0.107 0.069 0.108 0.144 134 2.066 0.510 0.035 0.211 0.244 0.213 0.111 0.069 0.108 0.142 0.109 0.067 0.105 0.141 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 344 MB siesta: ============================== Begin CG move = 30 ============================== outcoor: Atomic coordinates (fractional): 0.46473002 0.42356474 0.38256769 1 1 O 0.50417221 0.92448009 0.38252732 1 2 O 0.99616999 0.17209715 0.38009404 1 3 O 0.97455478 0.67243983 0.37932649 1 4 O 0.64864737 0.15105949 0.38246353 1 5 O 0.65126007 0.66218963 0.38163756 1 6 O 0.81471117 0.41309143 0.37952063 1 7 O 0.79879294 0.93119600 0.38151009 1 8 O 0.17090522 0.43167994 0.38230474 1 9 O 0.15442496 0.91204360 0.37894244 1 10 O 0.31439825 0.16560763 0.38219033 1 11 O 0.32141743 0.64966432 0.38182396 1 12 O 0.65079007 0.32739858 0.37190002 2 13 Zn 0.65469073 0.80995416 0.36279038 2 14 Zn 0.98495275 0.33734655 0.36969502 2 15 Zn 0.98334869 0.83772015 0.36946745 2 16 Zn 0.30993515 0.31233327 0.36294727 2 17 Zn 0.32063563 0.82850572 0.37184007 2 18 Zn 0.45840501 0.09321598 0.36156107 2 19 Zn 0.50955404 0.58708950 0.36119252 2 20 Zn 0.15256755 0.07800573 0.36868815 2 21 Zn 0.12318664 0.59758008 0.36183034 2 22 Zn 0.84804723 0.09825528 0.36174633 2 23 Zn 0.81721120 0.57872096 0.36814739 2 24 Zn 0.64538711 0.32838593 0.32777267 1 25 O 0.65073374 0.82907522 0.32231131 1 26 O 0.98671252 0.33044392 0.32536095 1 27 O 0.98211145 0.83069618 0.32522742 1 28 O 0.31791202 0.32902178 0.32247255 1 29 O 0.32394155 0.82920540 0.32768254 1 30 O 0.48537733 0.08135659 0.32169836 1 31 O 0.48312795 0.58121283 0.32114730 1 32 O 0.15305804 0.08095541 0.32393532 1 33 O 0.15345129 0.58163855 0.32172677 1 34 O 0.81615484 0.08183881 0.32190183 1 35 O 0.81582605 0.58063374 0.32369770 1 36 O 0.81642270 0.41184427 0.31151005 2 37 Zn 0.81969698 0.91213540 0.30889937 2 38 Zn 0.14915397 0.41223784 0.30882029 2 39 Zn 0.15213036 0.91171710 0.31162949 2 40 Zn 0.48664807 0.41143470 0.30902009 2 41 Zn 0.48211564 0.91181534 0.30908643 2 42 Zn 0.65126230 0.17149774 0.30787537 2 43 Zn 0.65418247 0.66224515 0.30727820 2 44 Zn 0.31491330 0.16177181 0.30736072 2 45 Zn 0.31758564 0.67235940 0.30776548 2 46 Zn 0.98885178 0.16484142 0.30876914 2 47 Zn 0.98057901 0.66488300 0.30881433 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31944428 0.50246551 0.39344010 4 133 Al 0.64982337 0.00267045 0.39346598 4 134 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 -4.0319 D Electric field for dipole correction = 0.000000 0.000000 0.001114 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.1020 -118090.1268 -118090.1268 0.0140 -4.1994 Dipole moment in unit cell = 0.0000 -0.0000 -5.2658 D Electric field for dipole correction = 0.000000 0.000000 0.001455 Ry/Bohr/e siesta: 2 -118090.1194 -118090.0792 -118090.0792 0.0217 -4.1632 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: 3 -118090.0960 -118090.1145 -118090.1145 0.0076 -4.2036 Dipole moment in unit cell = 0.0000 -0.0000 -4.3908 D Electric field for dipole correction = 0.000000 0.000000 0.001214 Ry/Bohr/e siesta: 4 -118090.0956 -118090.1106 -118090.1106 0.0060 -4.2045 Dipole moment in unit cell = 0.0000 -0.0000 -4.2802 D Electric field for dipole correction = 0.000000 0.000000 0.001183 Ry/Bohr/e siesta: 5 -118090.0964 -118090.1010 -118090.1010 0.0020 -4.2115 Dipole moment in unit cell = 0.0000 -0.0000 -4.2825 D Electric field for dipole correction = 0.000000 0.000000 0.001184 Ry/Bohr/e siesta: 6 -118090.0960 -118090.0961 -118090.0961 0.0008 -4.2070 Dipole moment in unit cell = 0.0000 -0.0000 -4.2888 D Electric field for dipole correction = 0.000000 0.000000 0.001185 Ry/Bohr/e siesta: 7 -118090.0960 -118090.0958 -118090.0958 0.0008 -4.2053 Dipole moment in unit cell = 0.0000 -0.0000 -4.2890 D Electric field for dipole correction = 0.000000 0.000000 0.001185 Ry/Bohr/e siesta: 8 -118090.0959 -118090.0956 -118090.0956 0.0003 -4.2075 Dipole moment in unit cell = 0.0000 -0.0000 -4.2890 D Electric field for dipole correction = 0.000000 0.000000 0.001185 Ry/Bohr/e siesta: E_KS(eV) = -118090.0957 siesta: Atomic forces (eV/Ang): 1 0.158797 -0.119575 -0.091398 2 -0.158037 -0.054417 -0.083338 3 -0.224525 0.031705 0.119084 4 -0.027222 -0.052571 0.223916 5 -0.048584 -0.228134 -0.017432 6 -0.090354 0.018313 0.008169 7 0.066613 0.033898 0.101386 8 -0.078518 0.015773 0.032933 9 -0.333135 -0.105237 -0.125281 10 0.044218 0.017782 0.122349 11 0.385265 -0.140067 -0.012457 12 -0.020142 -0.020184 0.065060 13 -0.177923 0.264232 -0.108729 14 0.076513 0.126489 0.057900 15 0.081833 0.015233 0.034375 16 -0.077251 -0.004906 0.053929 17 -0.285813 -0.217408 -0.008430 18 -0.011270 0.027800 -0.101449 19 -0.000945 -0.053225 0.116690 20 -0.055486 0.056678 0.054346 21 -0.040740 0.098391 0.054650 22 0.140003 -0.021919 -0.116220 23 -0.124442 -0.106384 0.064219 24 -0.095028 -0.022770 0.047704 25 -0.001888 0.078398 -0.044093 26 0.014322 0.015531 0.056848 27 -0.000240 0.027429 0.059201 28 -0.007752 -0.026252 0.034174 29 -0.012169 0.011658 0.014848 30 -0.019748 -0.006552 -0.026078 31 0.056016 0.039492 -0.045917 32 0.011660 0.014752 0.039830 33 0.007785 -0.004371 0.020359 34 -0.043910 0.091648 0.003982 35 -0.003770 0.081747 -0.103436 36 0.002706 0.035826 0.043580 37 0.044976 -0.053644 -0.106004 38 0.017930 0.058162 0.035032 39 -0.029320 -0.002114 0.066347 40 0.009677 0.048516 -0.139797 41 -0.008342 0.006335 0.079310 42 0.021708 0.011248 0.042682 43 0.014267 -0.096676 0.031557 44 0.009182 -0.083510 -0.031320 45 -0.051701 0.021367 -0.049297 46 -0.022408 -0.188220 0.075569 47 0.058139 0.036905 0.028339 48 0.012089 0.032936 0.010374 49 -0.107803 -0.108918 0.922825 50 -0.059383 -0.016235 0.237602 51 0.050137 -0.027887 0.214841 52 0.108308 -0.098803 0.931188 53 0.045131 -0.072203 0.377302 54 -0.036034 -0.045121 0.409362 55 -0.051445 0.089406 0.501207 56 -0.044068 0.047702 0.162622 57 0.015062 0.034821 0.518135 58 -0.022986 0.021588 0.533917 59 0.052587 0.044814 0.196504 60 0.045641 0.097876 0.411030 61 0.082642 0.002369 -0.035989 62 0.074001 -0.085904 -0.030857 63 -0.009668 -0.001108 -0.111805 64 0.013390 0.003808 -0.095298 65 -0.062197 -0.102035 -0.031900 66 -0.079691 0.012708 -0.029803 67 -0.042564 -0.002268 -0.225679 68 -0.140220 0.074871 -0.282103 69 -0.087010 -0.014740 -0.142303 70 0.097596 -0.007951 -0.136736 71 0.131852 0.073582 -0.285754 72 0.046483 0.005679 -0.225023 73 -0.020115 0.007759 0.044529 74 -0.014839 0.012471 0.017414 75 0.010082 0.007475 0.076260 76 -0.003480 0.004305 0.077766 77 0.015125 0.016361 0.015133 78 0.022982 0.001664 0.039145 79 0.012816 0.002041 0.094634 80 0.024689 -0.007656 0.061161 81 0.009463 0.003414 0.041653 82 -0.010493 0.004050 0.039071 83 -0.020432 -0.008775 0.067863 84 -0.011911 -0.000506 0.098484 85 0.007750 0.042588 0.062025 86 -0.005174 0.045161 0.064766 87 -0.021148 0.035497 0.047356 88 -0.015987 0.045986 0.042702 89 0.011295 0.042719 0.042379 90 0.018133 0.031565 0.048410 91 -0.016485 -0.016203 -0.133843 92 -0.009915 -0.020759 -0.125571 93 0.010028 -0.013260 -0.124902 94 0.019172 -0.026430 -0.141022 95 0.005535 -0.025434 -0.152669 96 -0.009776 -0.026478 -0.149312 97 0.004588 0.023406 0.173486 98 0.004126 0.019724 0.171084 99 -0.001558 0.021706 0.166721 100 0.001306 0.020457 0.164859 101 -0.002466 0.020392 0.172934 102 -0.003871 0.022405 0.173373 103 -0.000457 -0.019967 0.025096 104 -0.001658 -0.019184 0.027689 105 -0.002130 -0.018540 0.031141 106 0.000571 -0.017573 0.029580 107 0.002970 -0.018759 0.027862 108 0.002328 -0.018155 0.025204 109 0.000134 -0.167567 -0.176602 110 -0.000457 -0.165415 -0.176805 111 -0.002898 -0.169099 -0.172972 112 -0.002756 -0.165487 -0.174035 113 0.001696 -0.166627 -0.175438 114 0.002290 -0.167947 -0.172935 115 -0.001266 0.068052 -0.203884 116 0.000087 0.067903 -0.203009 117 0.002518 0.068669 -0.205307 118 0.001125 0.066890 -0.208115 119 -0.001557 0.066158 -0.208404 120 -0.003078 0.068430 -0.205162 121 -0.000168 0.066628 -0.341011 122 -0.000009 0.066657 -0.338805 123 -0.000745 0.067205 -0.336352 124 -0.000651 0.067618 -0.335979 125 0.000824 0.066077 -0.349442 126 0.000895 0.064997 -0.351088 127 -0.000011 -0.029749 -0.204713 128 0.000022 -0.030098 -0.207240 129 -0.000065 -0.030796 -0.209754 130 -0.000146 -0.030727 -0.209425 131 0.000092 -0.028813 -0.196393 132 0.000057 -0.028689 -0.195743 133 0.046986 0.264836 -0.054781 134 0.253318 0.130919 -0.371935 ---------------------------------------- Tot -0.489907 -0.170348 -0.271516 ---------------------------------------- Max 0.931188 Res 0.133956 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.385265 constrained Stress-tensor-Voigt (kbar): -18.05 -18.40 -8.05 -0.10 -0.79 -0.03 (Free)E + p*V (eV/cell) -118041.0195 Target enthalpy (eV/cell) -118090.0957 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.757 1.814 -0.020 1.740 1.736 1.740 -0.096 -0.083 -0.101 0.006 0.004 0.003 0.006 0.008 2 6.756 1.812 -0.018 1.737 1.739 1.739 -0.096 -0.084 -0.101 0.006 0.004 0.003 0.006 0.007 3 6.783 1.858 -0.035 1.666 1.876 1.683 -0.078 -0.138 -0.078 0.006 0.007 0.005 0.006 0.006 4 6.789 1.855 -0.035 1.668 1.885 1.683 -0.078 -0.140 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.756 1.805 -0.016 1.716 1.743 1.757 -0.098 -0.084 -0.094 0.008 0.007 0.003 0.003 0.005 6 6.768 1.880 -0.042 1.668 1.807 1.702 -0.073 -0.127 -0.083 0.006 0.007 0.007 0.008 0.006 7 6.793 1.840 -0.030 1.697 1.928 1.636 -0.083 -0.148 -0.074 0.007 0.006 0.004 0.006 0.006 8 6.759 1.815 -0.020 1.741 1.737 1.739 -0.095 -0.083 -0.102 0.007 0.004 0.004 0.006 0.008 9 6.769 1.818 -0.022 1.745 1.735 1.750 -0.096 -0.083 -0.106 0.007 0.004 0.004 0.006 0.008 10 6.797 1.838 -0.030 1.697 1.935 1.637 -0.083 -0.149 -0.075 0.007 0.006 0.003 0.006 0.006 11 6.766 1.881 -0.042 1.672 1.803 1.698 -0.074 -0.126 -0.081 0.006 0.007 0.007 0.008 0.006 12 6.758 1.807 -0.018 1.720 1.741 1.759 -0.100 -0.083 -0.095 0.008 0.007 0.003 0.003 0.005 25 6.780 1.858 -0.038 1.760 1.709 1.759 -0.100 -0.099 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.823 1.858 -0.045 1.782 1.734 1.774 -0.108 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 27 6.789 1.858 -0.039 1.757 1.746 1.738 -0.100 -0.104 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.793 1.858 -0.040 1.757 1.751 1.738 -0.101 -0.106 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.821 1.858 -0.044 1.783 1.731 1.772 -0.109 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.782 1.858 -0.038 1.761 1.711 1.759 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.820 1.860 -0.045 1.777 1.725 1.782 -0.108 -0.097 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.821 1.860 -0.045 1.774 1.729 1.782 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.796 1.858 -0.040 1.745 1.765 1.739 -0.098 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 34 6.818 1.860 -0.045 1.769 1.735 1.777 -0.106 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 35 6.818 1.860 -0.045 1.772 1.733 1.777 -0.107 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 36 6.799 1.858 -0.041 1.746 1.767 1.742 -0.098 -0.109 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.806 1.855 -0.040 1.759 1.752 1.754 -0.101 -0.104 -0.100 0.007 0.007 0.006 0.007 0.006 50 6.829 1.854 -0.043 1.773 1.757 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.805 1.855 -0.040 1.758 1.752 1.753 -0.101 -0.105 -0.100 0.007 0.007 0.006 0.007 0.006 53 6.827 1.854 -0.042 1.773 1.753 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.752 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.825 1.855 -0.043 1.769 1.752 1.773 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.856 -0.044 1.771 1.761 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.764 1.757 1.764 -0.104 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.764 1.758 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.760 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.827 1.855 -0.043 1.769 1.753 1.774 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -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 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 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 82 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.178 0.392 0.196 1.970 1.983 1.974 1.983 1.974 0.007 0.005 0.008 0.006 0.008 0.214 0.231 0.224 14 11.170 0.309 0.292 1.981 1.969 1.969 1.981 1.969 0.006 0.007 0.008 0.006 0.003 0.226 0.234 0.208 15 11.194 0.374 0.218 1.974 1.982 1.975 1.982 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.220 16 11.186 0.366 0.219 1.974 1.982 1.975 1.982 1.970 0.007 0.005 0.008 0.005 0.007 0.233 0.235 0.220 17 11.168 0.300 0.298 1.981 1.970 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.210 18 11.176 0.394 0.193 1.971 1.984 1.974 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.213 0.230 0.224 19 11.180 0.316 0.297 1.974 1.977 1.967 1.971 1.978 0.004 0.007 0.009 0.008 0.005 0.214 0.233 0.220 20 11.175 0.307 0.300 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.233 0.220 21 11.199 0.338 0.241 1.973 1.978 1.975 1.981 1.974 0.006 0.005 0.007 0.003 0.005 0.241 0.237 0.235 22 11.167 0.325 0.283 1.971 1.979 1.970 1.972 1.978 0.004 0.006 0.008 0.007 0.006 0.209 0.232 0.218 23 11.172 0.328 0.284 1.971 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.006 0.210 0.232 0.217 24 11.200 0.340 0.239 1.973 1.979 1.975 1.981 1.974 0.006 0.005 0.007 0.003 0.005 0.241 0.237 0.235 37 11.235 0.441 0.183 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.232 38 11.180 0.357 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.230 39 11.182 0.358 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.230 40 11.235 0.440 0.184 1.978 1.981 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.232 41 11.189 0.365 0.221 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.230 42 11.187 0.363 0.221 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.230 43 11.192 0.375 0.215 1.977 1.978 1.974 1.979 1.979 0.005 0.006 0.007 0.006 0.005 0.230 0.229 0.230 44 11.185 0.337 0.238 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.234 0.234 45 11.188 0.341 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.234 0.235 46 11.190 0.371 0.217 1.977 1.978 1.974 1.979 1.979 0.005 0.006 0.007 0.005 0.005 0.230 0.228 0.230 47 11.211 0.384 0.213 1.977 1.980 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.232 0.233 48 11.210 0.385 0.212 1.977 1.980 1.975 1.980 1.977 0.005 0.005 0.007 0.005 0.005 0.232 0.231 0.233 61 11.163 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.232 0.231 63 11.163 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 64 11.162 0.319 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.174 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.232 0.231 66 11.162 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.170 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.228 68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 70 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 71 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.064 0.502 0.035 0.212 0.243 0.212 0.111 0.072 0.109 0.142 0.107 0.070 0.106 0.143 134 2.073 0.513 0.034 0.211 0.245 0.214 0.112 0.069 0.109 0.143 0.109 0.068 0.105 0.142 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 10. Mean atomic displacement = 0.0187 * Maximum dynamic memory allocated = 346 MB siesta: ============================== Begin CG move = 31 ============================== outcoor: Atomic coordinates (fractional): 0.46520381 0.42307925 0.38231093 1 1 O 0.50363398 0.92421729 0.38215902 1 2 O 0.99480927 0.17217875 0.38048698 1 3 O 0.97431533 0.67187195 0.37987222 1 4 O 0.64820647 0.14910101 0.38211102 1 5 O 0.65014927 0.66170423 0.38199961 1 6 O 0.81515796 0.41300832 0.37977758 1 7 O 0.79842073 0.93168772 0.38141318 1 8 O 0.16895158 0.43195004 0.38199718 1 9 O 0.15461250 0.91210318 0.37933902 1 10 O 0.31754970 0.16418227 0.38237041 1 11 O 0.32139526 0.64962656 0.38170263 1 12 O 0.65011711 0.32906575 0.37195537 2 13 Zn 0.65540246 0.80980159 0.36286452 2 14 Zn 0.98517319 0.33756870 0.37001514 2 15 Zn 0.98258933 0.83785218 0.36978931 2 16 Zn 0.30666056 0.31003625 0.36297629 2 17 Zn 0.32052425 0.82875907 0.37188775 2 18 Zn 0.45779360 0.09261539 0.36165416 2 19 Zn 0.50974097 0.58725156 0.36129982 2 20 Zn 0.15299935 0.07850063 0.36881991 2 21 Zn 0.12333416 0.59922203 0.36165424 2 22 Zn 0.84826040 0.09746649 0.36178606 2 23 Zn 0.81654085 0.57867040 0.36819782 2 24 Zn 0.64536338 0.32939905 0.32786472 1 25 O 0.65093576 0.82902288 0.32244376 1 26 O 0.98680342 0.33047315 0.32555375 1 27 O 0.98205136 0.83039907 0.32547809 1 28 O 0.31777628 0.32905960 0.32253842 1 29 O 0.32380713 0.82979392 0.32783980 1 30 O 0.48601917 0.08185983 0.32145384 1 31 O 0.48294240 0.58156896 0.32120852 1 32 O 0.15286810 0.08104888 0.32419280 1 33 O 0.15315984 0.58260126 0.32172915 1 34 O 0.81633520 0.08264638 0.32166179 1 35 O 0.81603546 0.58098002 0.32399657 1 36 O 0.81669504 0.41156044 0.31140223 2 37 Zn 0.81998277 0.91236355 0.30897350 2 38 Zn 0.14907997 0.41239291 0.30895079 2 39 Zn 0.15209125 0.91206961 0.31154335 2 40 Zn 0.48642068 0.41152225 0.30915026 2 41 Zn 0.48247985 0.91182732 0.30910954 2 42 Zn 0.65152767 0.17209932 0.30795711 2 43 Zn 0.65436470 0.66164567 0.30721154 2 44 Zn 0.31436003 0.16179359 0.30724731 2 45 Zn 0.31729615 0.67153280 0.30790091 2 46 Zn 0.98957279 0.16516888 0.30877047 2 47 Zn 0.98043146 0.66544691 0.30882153 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31953839 0.50333684 0.39296319 4 133 Al 0.65095708 0.00320539 0.39278733 4 134 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 -5.1266 D Electric field for dipole correction = 0.000000 0.000000 0.001417 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.1531 -118090.0442 -118090.0442 0.0390 -4.2110 Dipole moment in unit cell = 0.0000 -0.0000 -2.2592 D Electric field for dipole correction = 0.000000 0.000000 0.000624 Ry/Bohr/e siesta: 2 -118090.3039 -118090.0918 -118090.0918 0.0446 -4.1269 Dipole moment in unit cell = 0.0000 -0.0000 -4.0742 D Electric field for dipole correction = 0.000000 0.000000 0.001126 Ry/Bohr/e siesta: 3 -118090.1425 -118090.0814 -118090.0814 0.0226 -4.2057 Dipole moment in unit cell = 0.0000 -0.0000 -4.1049 D Electric field for dipole correction = 0.000000 0.000000 0.001135 Ry/Bohr/e siesta: 4 -118090.1410 -118090.0856 -118090.0856 0.0205 -4.2064 Dipole moment in unit cell = 0.0000 -0.0000 -4.4780 D Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e siesta: 5 -118090.1366 -118090.1127 -118090.1127 0.0066 -4.1935 Dipole moment in unit cell = 0.0000 -0.0000 -4.4141 D Electric field for dipole correction = 0.000000 0.000000 0.001220 Ry/Bohr/e siesta: 6 -118090.1341 -118090.1228 -118090.1228 0.0023 -4.2112 Dipole moment in unit cell = 0.0000 -0.0000 -4.4642 D Electric field for dipole correction = 0.000000 0.000000 0.001234 Ry/Bohr/e siesta: 7 -118090.1338 -118090.1261 -118090.1261 0.0020 -4.2123 Dipole moment in unit cell = 0.0000 -0.0000 -4.4825 D Electric field for dipole correction = 0.000000 0.000000 0.001239 Ry/Bohr/e siesta: 8 -118090.1333 -118090.1291 -118090.1291 0.0006 -4.2151 Dipole moment in unit cell = 0.0000 -0.0000 -4.4799 D Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e siesta: 9 -118090.1333 -118090.1291 -118090.1291 0.0006 -4.2148 Dipole moment in unit cell = 0.0000 -0.0000 -4.4728 D Electric field for dipole correction = 0.000000 0.000000 0.001236 Ry/Bohr/e siesta: 10 -118090.1333 -118090.1314 -118090.1314 0.0003 -4.2140 Dipole moment in unit cell = 0.0000 -0.0000 -4.4722 D Electric field for dipole correction = 0.000000 0.000000 0.001236 Ry/Bohr/e siesta: E_KS(eV) = -118090.1317 siesta: Atomic forces (eV/Ang): 1 -0.095536 -0.046434 -0.032208 2 0.091458 0.009879 0.020145 3 -0.015218 -0.077325 0.017167 4 0.028675 0.020364 0.112936 5 0.006694 0.512375 -0.142069 6 0.046412 0.169939 -0.044912 7 -0.035938 0.063198 0.103559 8 0.253462 -0.222271 -0.061244 9 0.110875 -0.007612 -0.021589 10 -0.078430 0.066538 0.109850 11 -0.129609 0.022418 0.155219 12 -0.042674 0.196455 0.004922 13 -0.078717 -0.096461 -0.112864 14 0.047485 -0.046243 0.108418 15 0.024982 -0.032729 -0.088541 16 0.092517 -0.102697 0.006577 17 -0.012677 0.169785 0.006654 18 -0.005752 0.027616 -0.129632 19 0.246009 -0.307281 -0.372471 20 -0.005152 0.038387 -0.100499 21 -0.150827 0.004823 0.231648 22 -0.034831 -0.110836 0.052568 23 -0.057891 0.108812 -0.131636 24 0.015631 0.002709 0.128480 25 0.027909 0.018980 -0.077329 26 0.043778 -0.028043 -0.011722 27 0.011249 0.041073 0.023682 28 0.013155 0.066825 0.013130 29 -0.051343 -0.022540 0.037375 30 -0.032957 -0.086452 -0.135270 31 -0.077376 0.033166 0.126193 32 0.051485 -0.017979 0.057921 33 0.048186 0.009825 -0.017595 34 -0.064240 -0.015401 -0.051958 35 0.066141 0.033417 0.064900 36 -0.006154 -0.033609 -0.072341 37 0.034073 0.062375 -0.004391 38 -0.014258 0.022821 0.037028 39 -0.048293 0.015746 0.031624 40 0.004172 -0.057416 -0.055399 41 0.002388 0.012688 0.024124 42 -0.004180 0.016534 0.073033 43 -0.027202 -0.124103 0.026106 44 0.025515 0.054476 0.057281 45 0.018435 -0.016049 0.057171 46 0.051911 0.076559 0.037170 47 0.069774 0.061688 0.047580 48 -0.055621 0.060023 0.003918 49 -0.100874 -0.098875 0.931634 50 -0.047058 -0.029393 0.260828 51 0.044000 -0.026974 0.272201 52 0.100120 -0.086254 0.945442 53 0.042911 -0.069905 0.421757 54 -0.039102 -0.055901 0.401631 55 -0.045410 0.107723 0.493755 56 -0.034334 0.038827 0.157638 57 0.035664 0.040169 0.520869 58 -0.031410 0.023616 0.546267 59 0.031338 0.044355 0.164655 60 0.042010 0.098129 0.446005 61 0.066125 0.004416 -0.019900 62 0.077276 -0.079501 -0.044703 63 0.011800 -0.003521 -0.093284 64 -0.001314 0.001334 -0.093080 65 -0.067487 -0.094684 -0.053741 66 -0.068071 0.013195 -0.028387 67 -0.037831 0.008441 -0.225250 68 -0.120534 0.061159 -0.272237 69 -0.074524 -0.017862 -0.148867 70 0.082019 -0.006205 -0.144627 71 0.114724 0.054793 -0.282924 72 0.043305 0.018510 -0.219242 73 -0.016973 0.007351 0.040891 74 -0.014289 0.011709 0.022495 75 0.006881 0.007966 0.073188 76 -0.001352 0.005015 0.075551 77 0.015326 0.015023 0.018688 78 0.020214 0.001613 0.037696 79 0.011528 0.000657 0.094665 80 0.021375 -0.006238 0.060835 81 0.008244 0.004150 0.044464 82 -0.008197 0.003403 0.041673 83 -0.018007 -0.005143 0.065684 84 -0.010728 -0.002950 0.097201 85 0.005584 0.041484 0.061562 86 -0.003523 0.045065 0.063354 87 -0.018898 0.035430 0.046049 88 -0.015352 0.045763 0.044803 89 0.011214 0.042268 0.046119 90 0.015852 0.032569 0.047036 91 -0.015475 -0.015527 -0.133878 92 -0.008850 -0.021514 -0.127679 93 0.008235 -0.014882 -0.126946 94 0.017859 -0.024881 -0.140227 95 0.006315 -0.025119 -0.151640 96 -0.009545 -0.025534 -0.147840 97 0.004126 0.023424 0.173372 98 0.003978 0.019752 0.170883 99 -0.001153 0.021974 0.166994 100 0.001016 0.020491 0.165449 101 -0.002399 0.020509 0.172266 102 -0.003380 0.022207 0.173384 103 -0.000085 -0.019702 0.025376 104 -0.001355 -0.019437 0.027552 105 -0.002271 -0.018528 0.030794 106 0.000497 -0.017744 0.029264 107 0.002753 -0.018778 0.028095 108 0.002102 -0.018086 0.025453 109 0.000320 -0.167591 -0.176327 110 -0.000504 -0.165554 -0.176680 111 -0.002743 -0.168997 -0.173157 112 -0.002460 -0.165460 -0.173997 113 0.001356 -0.166616 -0.175140 114 0.002046 -0.167908 -0.173297 115 -0.001262 0.067957 -0.204096 116 -0.000036 0.068098 -0.203203 117 0.002283 0.068429 -0.205079 118 0.001006 0.067035 -0.208016 119 -0.001318 0.066087 -0.208403 120 -0.002837 0.068445 -0.205068 121 -0.000243 0.066663 -0.341050 122 -0.000002 0.066616 -0.338794 123 -0.000640 0.067282 -0.336325 124 -0.000576 0.067546 -0.335939 125 0.000771 0.066108 -0.349440 126 0.000829 0.064974 -0.350993 127 -0.000022 -0.029758 -0.204752 128 0.000029 -0.030119 -0.207271 129 -0.000050 -0.030787 -0.209780 130 -0.000139 -0.030738 -0.209462 131 0.000089 -0.028803 -0.196433 132 0.000042 -0.028694 -0.195763 133 -0.128982 -0.294440 -0.036922 134 -0.302225 -0.336088 0.012057 ---------------------------------------- Tot -0.093162 -0.338945 -0.191562 ---------------------------------------- Max 0.945442 Res 0.136252 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.512375 constrained Stress-tensor-Voigt (kbar): -17.96 -18.32 -7.96 0.12 -0.59 0.17 (Free)E + p*V (eV/cell) -118041.3464 Target enthalpy (eV/cell) -118090.1317 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.752 1.812 -0.018 1.737 1.740 1.731 -0.096 -0.083 -0.098 0.006 0.004 0.003 0.006 0.007 2 6.754 1.811 -0.018 1.736 1.745 1.731 -0.096 -0.084 -0.099 0.006 0.004 0.003 0.006 0.007 3 6.780 1.859 -0.035 1.666 1.871 1.684 -0.078 -0.138 -0.078 0.006 0.007 0.005 0.006 0.006 4 6.784 1.857 -0.035 1.669 1.877 1.681 -0.078 -0.139 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.769 1.809 -0.019 1.737 1.743 1.755 -0.105 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.764 1.881 -0.042 1.669 1.800 1.702 -0.073 -0.125 -0.082 0.006 0.007 0.007 0.008 0.006 7 6.793 1.840 -0.030 1.698 1.927 1.635 -0.083 -0.148 -0.073 0.007 0.006 0.004 0.006 0.006 8 6.773 1.817 -0.023 1.745 1.743 1.749 -0.098 -0.084 -0.106 0.007 0.005 0.004 0.006 0.008 9 6.762 1.816 -0.021 1.740 1.740 1.739 -0.095 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 10 6.794 1.838 -0.030 1.696 1.933 1.636 -0.082 -0.149 -0.074 0.007 0.006 0.003 0.006 0.005 11 6.769 1.882 -0.042 1.675 1.797 1.702 -0.074 -0.124 -0.081 0.006 0.008 0.008 0.008 0.006 12 6.765 1.809 -0.019 1.728 1.743 1.758 -0.103 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 25 6.780 1.858 -0.038 1.762 1.709 1.758 -0.100 -0.099 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.821 1.858 -0.044 1.782 1.732 1.773 -0.109 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 27 6.788 1.858 -0.039 1.756 1.745 1.737 -0.100 -0.104 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.791 1.858 -0.039 1.755 1.748 1.739 -0.100 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.820 1.858 -0.044 1.783 1.731 1.772 -0.109 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.779 1.858 -0.037 1.761 1.709 1.757 -0.100 -0.099 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.817 1.860 -0.044 1.775 1.728 1.778 -0.107 -0.099 -0.107 0.007 0.008 0.006 0.007 0.007 32 6.821 1.860 -0.045 1.776 1.730 1.781 -0.108 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.795 1.858 -0.040 1.747 1.761 1.741 -0.098 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 34 6.821 1.861 -0.045 1.772 1.736 1.778 -0.107 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 35 6.817 1.860 -0.045 1.771 1.735 1.776 -0.106 -0.099 -0.107 0.007 0.008 0.005 0.007 0.007 36 6.797 1.858 -0.041 1.748 1.761 1.742 -0.099 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.751 1.755 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.828 1.854 -0.043 1.773 1.756 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.043 1.773 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.758 1.751 1.754 -0.101 -0.104 -0.100 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.825 1.855 -0.043 1.767 1.754 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.856 -0.044 1.771 1.760 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.764 1.757 1.764 -0.104 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.764 1.758 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.832 1.856 -0.044 1.771 1.759 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 60 6.826 1.855 -0.043 1.768 1.754 1.773 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -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 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 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 82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.177 0.394 0.194 1.971 1.984 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.213 0.229 0.224 14 11.171 0.309 0.293 1.981 1.970 1.969 1.981 1.970 0.006 0.007 0.008 0.006 0.003 0.226 0.235 0.208 15 11.193 0.371 0.219 1.974 1.982 1.975 1.982 1.971 0.007 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.190 0.371 0.217 1.974 1.983 1.975 1.982 1.970 0.007 0.005 0.008 0.005 0.007 0.234 0.234 0.220 17 11.170 0.302 0.298 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.235 0.210 18 11.174 0.390 0.195 1.970 1.984 1.974 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.212 0.230 0.225 19 11.175 0.307 0.302 1.973 1.976 1.968 1.970 1.978 0.004 0.007 0.009 0.007 0.005 0.215 0.234 0.219 20 11.174 0.301 0.305 1.973 1.977 1.967 1.970 1.978 0.004 0.007 0.009 0.007 0.005 0.218 0.233 0.220 21 11.206 0.344 0.239 1.974 1.979 1.975 1.981 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.237 0.235 22 11.167 0.323 0.285 1.971 1.979 1.969 1.972 1.978 0.004 0.006 0.008 0.007 0.006 0.208 0.231 0.218 23 11.170 0.327 0.285 1.971 1.979 1.970 1.971 1.978 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.216 24 11.203 0.342 0.238 1.973 1.978 1.976 1.980 1.974 0.005 0.005 0.007 0.003 0.005 0.242 0.237 0.236 37 11.238 0.444 0.181 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.232 38 11.183 0.361 0.220 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.230 39 11.184 0.362 0.220 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.231 40 11.238 0.445 0.181 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.232 41 11.190 0.366 0.220 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.230 42 11.189 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.230 43 11.191 0.373 0.215 1.977 1.978 1.974 1.979 1.979 0.005 0.006 0.007 0.006 0.005 0.230 0.228 0.230 44 11.187 0.341 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.234 0.234 45 11.190 0.343 0.235 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.235 0.235 46 11.190 0.371 0.216 1.977 1.978 1.974 1.979 1.979 0.005 0.006 0.007 0.005 0.005 0.230 0.228 0.230 47 11.211 0.384 0.213 1.977 1.980 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.232 0.234 48 11.209 0.384 0.213 1.977 1.980 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.232 0.233 61 11.162 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.232 0.231 63 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 64 11.162 0.319 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.232 0.231 66 11.163 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.178 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.229 70 11.178 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 71 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.071 0.505 0.035 0.209 0.244 0.211 0.111 0.072 0.113 0.144 0.109 0.069 0.106 0.143 134 2.056 0.492 0.036 0.207 0.244 0.210 0.111 0.072 0.111 0.145 0.112 0.067 0.106 0.142 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 347 MB siesta: ============================== Begin CG move = 32 ============================== outcoor: Atomic coordinates (fractional): 0.46508422 0.42320179 0.38237574 1 1 O 0.50376984 0.92428362 0.38225198 1 2 O 0.99515273 0.17215816 0.38038780 1 3 O 0.97437577 0.67201529 0.37973447 1 4 O 0.64831776 0.14959535 0.38220000 1 5 O 0.65042964 0.66182675 0.38190823 1 6 O 0.81504519 0.41302930 0.37971272 1 7 O 0.79851468 0.93156360 0.38143764 1 8 O 0.16944470 0.43188186 0.38207481 1 9 O 0.15456516 0.91208814 0.37923892 1 10 O 0.31675425 0.16454204 0.38232496 1 11 O 0.32140086 0.64963609 0.38173326 1 12 O 0.65028697 0.32864494 0.37194140 2 13 Zn 0.65522281 0.80984010 0.36284580 2 14 Zn 0.98511755 0.33751263 0.36993434 2 15 Zn 0.98278100 0.83781886 0.36970807 2 16 Zn 0.30748709 0.31061604 0.36296896 2 17 Zn 0.32055236 0.82869512 0.37187571 2 18 Zn 0.45794793 0.09276698 0.36163066 2 19 Zn 0.50969378 0.58721065 0.36127274 2 20 Zn 0.15289036 0.07837572 0.36878665 2 21 Zn 0.12329692 0.59880759 0.36169869 2 22 Zn 0.84820660 0.09766559 0.36177604 2 23 Zn 0.81671005 0.57868316 0.36818509 2 24 Zn 0.64536937 0.32914333 0.32784148 1 25 O 0.65088477 0.82903609 0.32241032 1 26 O 0.98678048 0.33046577 0.32550508 1 27 O 0.98206653 0.83047406 0.32541482 1 28 O 0.31781054 0.32905006 0.32252179 1 29 O 0.32384105 0.82964538 0.32780011 1 30 O 0.48585716 0.08173281 0.32151556 1 31 O 0.48298924 0.58147907 0.32119307 1 32 O 0.15291604 0.08102529 0.32412781 1 33 O 0.15323340 0.58235827 0.32172855 1 34 O 0.81628968 0.08244254 0.32172238 1 35 O 0.81598260 0.58089262 0.32392113 1 36 O 0.81662630 0.41163208 0.31142945 2 37 Zn 0.81991064 0.91230596 0.30895479 2 38 Zn 0.14909864 0.41235377 0.30891785 2 39 Zn 0.15210112 0.91198063 0.31156509 2 40 Zn 0.48647807 0.41150015 0.30911741 2 41 Zn 0.48238792 0.91182430 0.30910371 2 42 Zn 0.65146069 0.17194748 0.30793648 2 43 Zn 0.65431871 0.66179698 0.30722836 2 44 Zn 0.31449968 0.16178810 0.30727593 2 45 Zn 0.31736922 0.67174144 0.30786672 2 46 Zn 0.98939080 0.16508622 0.30877013 2 47 Zn 0.98046870 0.66530457 0.30881971 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31951464 0.50311691 0.39308357 4 133 Al 0.65067092 0.00307037 0.39295862 4 134 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 -4.2358 D Electric field for dipole correction = 0.000000 0.000000 0.001171 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.1411 -118090.1539 -118090.1539 0.0290 -4.2048 Dipole moment in unit cell = 0.0000 -0.0000 -5.0919 D Electric field for dipole correction = 0.000000 0.000000 0.001407 Ry/Bohr/e siesta: 2 -118090.1458 -118090.1296 -118090.1296 0.0130 -4.1853 Dipole moment in unit cell = 0.0000 -0.0000 -4.6494 D Electric field for dipole correction = 0.000000 0.000000 0.001285 Ry/Bohr/e siesta: 3 -118090.1380 -118090.1434 -118090.1434 0.0144 -4.2030 Dipole moment in unit cell = 0.0000 -0.0000 -4.4974 D Electric field for dipole correction = 0.000000 0.000000 0.001243 Ry/Bohr/e siesta: 4 -118090.1379 -118090.1393 -118090.1393 0.0052 -4.2125 Dipole moment in unit cell = 0.0000 -0.0000 -4.4348 D Electric field for dipole correction = 0.000000 0.000000 0.001226 Ry/Bohr/e siesta: 5 -118090.1385 -118090.1379 -118090.1379 0.0019 -4.2150 Dipole moment in unit cell = 0.0000 -0.0000 -4.4260 D Electric field for dipole correction = 0.000000 0.000000 0.001223 Ry/Bohr/e siesta: 6 -118090.1382 -118090.1375 -118090.1375 0.0005 -4.2087 Dipole moment in unit cell = 0.0000 -0.0000 -4.4301 D Electric field for dipole correction = 0.000000 0.000000 0.001224 Ry/Bohr/e siesta: 7 -118090.1382 -118090.1374 -118090.1374 0.0005 -4.2092 Dipole moment in unit cell = 0.0000 -0.0000 -4.4278 D Electric field for dipole correction = 0.000000 0.000000 0.001224 Ry/Bohr/e siesta: 8 -118090.1382 -118090.1377 -118090.1377 0.0001 -4.2088 Dipole moment in unit cell = 0.0000 -0.0000 -4.4278 D Electric field for dipole correction = 0.000000 0.000000 0.001224 Ry/Bohr/e siesta: E_KS(eV) = -118090.1377 siesta: Atomic forces (eV/Ang): 1 -0.036471 -0.065177 -0.047555 2 0.032476 -0.004823 -0.005245 3 -0.066723 -0.050062 0.041987 4 0.014762 0.002710 0.146521 5 -0.006576 0.323669 -0.112160 6 0.012632 0.131748 -0.029965 7 -0.009389 0.055806 0.104864 8 0.166389 -0.161266 -0.037126 9 -0.001547 -0.028787 -0.046370 10 -0.047680 0.054087 0.111268 11 0.005278 -0.026648 0.109309 12 -0.036774 0.140067 0.020846 13 -0.109855 0.009991 -0.108632 14 0.053498 -0.002450 0.102267 15 0.039142 -0.021078 -0.060767 16 0.055565 -0.079086 0.021964 17 -0.104078 0.055446 -0.001847 18 -0.007758 0.025811 -0.123014 19 0.176946 -0.243578 -0.252457 20 -0.021668 0.042546 -0.060340 21 -0.123564 0.027065 0.194308 22 0.007217 -0.101248 0.003130 23 -0.076699 0.052967 -0.085775 24 -0.011139 -0.006378 0.107106 25 0.020642 0.032345 -0.070087 26 0.035890 -0.017404 0.004667 27 0.007980 0.037506 0.033495 28 0.008241 0.042981 0.018848 29 -0.040837 -0.013951 0.030580 30 -0.029538 -0.067891 -0.107643 31 -0.043325 0.035373 0.085163 32 0.041350 -0.009872 0.053491 33 0.038490 0.006553 -0.009191 34 -0.058960 0.010616 -0.038225 35 0.048426 0.045619 0.023583 36 -0.004144 -0.017831 -0.043883 37 0.036454 0.036684 -0.029561 38 -0.006782 0.028932 0.039337 39 -0.046013 0.010727 0.037685 40 0.003958 -0.030764 -0.076809 41 -0.003877 0.011634 0.042099 42 0.004135 0.013479 0.066190 43 -0.012884 -0.115856 0.026322 44 0.019279 0.021588 0.035733 45 -0.008070 -0.001249 0.026670 46 0.029714 0.008406 0.045147 47 0.066702 0.058888 0.045088 48 -0.040933 0.050310 0.006627 49 -0.102510 -0.101431 0.929163 50 -0.050110 -0.026008 0.254936 51 0.045462 -0.027090 0.257913 52 0.102090 -0.089353 0.941562 53 0.043462 -0.070617 0.410915 54 -0.038253 -0.053135 0.403458 55 -0.046901 0.103197 0.495997 56 -0.036758 0.040939 0.158655 57 0.030416 0.038839 0.520268 58 -0.029258 0.023248 0.543102 59 0.036703 0.044378 0.172557 60 0.042828 0.098037 0.437420 61 0.070324 0.003833 -0.023902 62 0.076403 -0.081111 -0.041203 63 0.006328 -0.002905 -0.097842 64 0.002440 0.002007 -0.093625 65 -0.066119 -0.096510 -0.048312 66 -0.071016 0.012999 -0.028720 67 -0.039072 0.005741 -0.225366 68 -0.125478 0.064574 -0.274544 69 -0.077624 -0.017034 -0.147225 70 0.085915 -0.006655 -0.142650 71 0.119017 0.059630 -0.283638 72 0.044121 0.015244 -0.220645 73 -0.017722 0.007444 0.041871 74 -0.014407 0.011893 0.021348 75 0.007644 0.007848 0.074039 76 -0.001880 0.004863 0.076185 77 0.015258 0.015348 0.017862 78 0.020851 0.001665 0.038136 79 0.011832 0.000995 0.094721 80 0.022175 -0.006621 0.061040 81 0.008531 0.003975 0.043853 82 -0.008757 0.003561 0.041121 83 -0.018609 -0.006083 0.066301 84 -0.011002 -0.002356 0.097603 85 0.006098 0.041753 0.061630 86 -0.003915 0.045083 0.063651 87 -0.019437 0.035450 0.046332 88 -0.015509 0.045801 0.044236 89 0.011240 0.042355 0.045165 90 0.016398 0.032323 0.047334 91 -0.015716 -0.015675 -0.133908 92 -0.009107 -0.021327 -0.127206 93 0.008679 -0.014490 -0.126484 94 0.018170 -0.025235 -0.140468 95 0.006114 -0.025198 -0.151917 96 -0.009595 -0.025760 -0.148251 97 0.004226 0.023422 0.173413 98 0.004016 0.019735 0.170948 99 -0.001245 0.021909 0.166932 100 0.001081 0.020476 0.165322 101 -0.002417 0.020474 0.172436 102 -0.003495 0.022256 0.173397 103 -0.000174 -0.019762 0.025330 104 -0.001427 -0.019379 0.027581 105 -0.002256 -0.018536 0.030882 106 0.000516 -0.017697 0.029333 107 0.002799 -0.018779 0.028043 108 0.002165 -0.018095 0.025389 109 0.000272 -0.167588 -0.176380 110 -0.000492 -0.165522 -0.176705 111 -0.002783 -0.169030 -0.173111 112 -0.002536 -0.165471 -0.174001 113 0.001441 -0.166625 -0.175200 114 0.002107 -0.167920 -0.173205 115 -0.001257 0.067984 -0.204040 116 -0.000007 0.068052 -0.203150 117 0.002339 0.068492 -0.205125 118 0.001037 0.066999 -0.208035 119 -0.001379 0.066109 -0.208403 120 -0.002899 0.068441 -0.205078 121 -0.000221 0.066637 -0.341070 122 -0.000006 0.066611 -0.338813 123 -0.000682 0.067249 -0.336351 124 -0.000577 0.067549 -0.335972 125 0.000786 0.066091 -0.349457 126 0.000840 0.064984 -0.351041 127 -0.000019 -0.029752 -0.204706 128 0.000028 -0.030109 -0.207227 129 -0.000054 -0.030785 -0.209738 130 -0.000141 -0.030730 -0.209418 131 0.000090 -0.028802 -0.196388 132 0.000044 -0.028688 -0.195722 133 -0.084352 -0.152584 -0.043323 134 -0.162211 -0.211611 -0.090767 ---------------------------------------- Tot -0.247213 -0.317412 -0.213313 ---------------------------------------- Max 0.941562 Res 0.128452 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.323669 constrained Stress-tensor-Voigt (kbar): -17.98 -18.33 -7.98 0.06 -0.63 0.11 (Free)E + p*V (eV/cell) -118041.2869 Target enthalpy (eV/cell) -118090.1377 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.753 1.812 -0.018 1.738 1.739 1.733 -0.096 -0.083 -0.098 0.006 0.004 0.003 0.006 0.007 2 6.754 1.811 -0.018 1.736 1.744 1.733 -0.096 -0.084 -0.099 0.006 0.004 0.003 0.006 0.007 3 6.781 1.858 -0.035 1.666 1.872 1.683 -0.078 -0.138 -0.078 0.006 0.007 0.005 0.006 0.006 4 6.785 1.856 -0.035 1.668 1.879 1.681 -0.078 -0.139 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.765 1.808 -0.018 1.731 1.743 1.755 -0.103 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.765 1.881 -0.042 1.668 1.802 1.702 -0.073 -0.126 -0.082 0.006 0.007 0.007 0.008 0.006 7 6.793 1.840 -0.030 1.698 1.927 1.635 -0.083 -0.148 -0.073 0.007 0.006 0.004 0.006 0.006 8 6.770 1.816 -0.022 1.744 1.742 1.746 -0.097 -0.084 -0.105 0.007 0.005 0.004 0.006 0.008 9 6.764 1.816 -0.021 1.741 1.739 1.742 -0.096 -0.084 -0.103 0.007 0.004 0.004 0.006 0.008 10 6.795 1.838 -0.030 1.696 1.933 1.636 -0.082 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.768 1.881 -0.042 1.675 1.799 1.701 -0.074 -0.125 -0.081 0.006 0.007 0.008 0.008 0.006 12 6.764 1.809 -0.019 1.726 1.743 1.758 -0.102 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 25 6.780 1.858 -0.038 1.762 1.709 1.758 -0.100 -0.099 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.821 1.858 -0.044 1.782 1.733 1.773 -0.109 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 27 6.788 1.858 -0.039 1.756 1.745 1.738 -0.100 -0.104 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.791 1.858 -0.040 1.756 1.749 1.739 -0.100 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.820 1.858 -0.044 1.783 1.731 1.772 -0.109 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.780 1.858 -0.037 1.761 1.710 1.758 -0.100 -0.099 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.818 1.860 -0.045 1.775 1.727 1.779 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.821 1.860 -0.045 1.775 1.730 1.781 -0.108 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.796 1.858 -0.040 1.746 1.762 1.741 -0.098 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 34 6.820 1.860 -0.045 1.771 1.736 1.778 -0.107 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 35 6.817 1.860 -0.045 1.771 1.734 1.776 -0.106 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 36 6.798 1.858 -0.041 1.747 1.763 1.742 -0.099 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.759 1.751 1.755 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.829 1.854 -0.043 1.773 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.829 1.854 -0.043 1.773 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.758 1.752 1.754 -0.101 -0.104 -0.100 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.825 1.855 -0.043 1.768 1.753 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.856 -0.044 1.771 1.760 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.764 1.757 1.764 -0.104 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.764 1.758 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 60 6.826 1.855 -0.043 1.768 1.753 1.773 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.832 1.854 -0.043 1.773 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -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 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 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 82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.177 0.394 0.194 1.970 1.984 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.213 0.230 0.224 14 11.171 0.309 0.293 1.981 1.970 1.969 1.981 1.970 0.006 0.007 0.008 0.006 0.003 0.226 0.235 0.208 15 11.193 0.372 0.219 1.974 1.982 1.975 1.982 1.971 0.007 0.005 0.008 0.005 0.007 0.234 0.235 0.220 16 11.189 0.370 0.217 1.974 1.982 1.975 1.982 1.970 0.007 0.005 0.008 0.005 0.007 0.234 0.234 0.220 17 11.169 0.302 0.298 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.235 0.210 18 11.174 0.391 0.194 1.971 1.984 1.974 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.213 0.230 0.225 19 11.176 0.309 0.301 1.973 1.977 1.968 1.970 1.978 0.004 0.007 0.009 0.007 0.005 0.215 0.234 0.220 20 11.175 0.302 0.304 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.218 0.233 0.220 21 11.204 0.343 0.239 1.973 1.979 1.975 1.981 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.237 0.235 22 11.167 0.324 0.284 1.971 1.979 1.970 1.972 1.978 0.004 0.006 0.008 0.007 0.006 0.208 0.231 0.218 23 11.171 0.327 0.285 1.971 1.979 1.970 1.971 1.978 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.217 24 11.202 0.342 0.238 1.973 1.978 1.975 1.980 1.974 0.005 0.005 0.007 0.003 0.005 0.242 0.237 0.236 37 11.237 0.443 0.182 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.232 38 11.182 0.360 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.230 39 11.184 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.231 40 11.237 0.443 0.182 1.978 1.981 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.232 41 11.190 0.366 0.220 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.230 42 11.189 0.366 0.220 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.230 43 11.191 0.374 0.215 1.977 1.978 1.974 1.979 1.979 0.005 0.006 0.007 0.006 0.005 0.230 0.228 0.230 44 11.186 0.340 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.234 0.234 45 11.189 0.342 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.234 0.235 46 11.190 0.371 0.216 1.977 1.978 1.974 1.979 1.979 0.005 0.006 0.007 0.005 0.005 0.230 0.228 0.230 47 11.211 0.384 0.213 1.977 1.980 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.232 0.234 48 11.209 0.384 0.213 1.977 1.980 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.232 0.233 61 11.162 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.232 0.231 63 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 64 11.162 0.319 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.232 0.231 66 11.163 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.229 70 11.178 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.230 71 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.069 0.505 0.035 0.210 0.244 0.211 0.111 0.072 0.112 0.143 0.109 0.069 0.106 0.143 134 2.060 0.497 0.036 0.208 0.244 0.211 0.111 0.071 0.111 0.145 0.111 0.067 0.106 0.142 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 11. Mean atomic displacement = 0.0140 * Maximum dynamic memory allocated = 348 MB siesta: ============================== Begin CG move = 33 ============================== outcoor: Atomic coordinates (fractional): 0.46507014 0.42256934 0.38218088 1 1 O 0.50372408 0.92412314 0.38206014 1 2 O 0.99401087 0.17190010 0.38064313 1 3 O 0.97435758 0.67174693 0.38021190 1 4 O 0.64805151 0.15054683 0.38186723 1 5 O 0.64996018 0.66237027 0.38204792 1 6 O 0.81520432 0.41332089 0.37998745 1 7 O 0.79947546 0.93084699 0.38133739 1 8 O 0.16845517 0.43184530 0.38185616 1 9 O 0.15433036 0.91244097 0.37959254 1 10 O 0.31836967 0.16366873 0.38256737 1 11 O 0.32113619 0.65045357 0.38170149 1 12 O 0.64919232 0.32953994 0.37181790 2 13 Zn 0.65594830 0.80974903 0.36302532 2 14 Zn 0.98549790 0.33749807 0.37001014 2 15 Zn 0.98278365 0.83741276 0.36989992 2 16 Zn 0.30512873 0.30979621 0.36298093 2 17 Zn 0.32044306 0.82897619 0.37172834 2 18 Zn 0.45886166 0.09101155 0.36132584 2 19 Zn 0.50963804 0.58754592 0.36124250 2 20 Zn 0.15225472 0.07878530 0.36912318 2 21 Zn 0.12342060 0.59902569 0.36161481 2 22 Zn 0.84778456 0.09758665 0.36167653 2 23 Zn 0.81629737 0.57861974 0.36835946 2 24 Zn 0.64549981 0.32984410 0.32779003 1 25 O 0.65123346 0.82890593 0.32248318 1 26 O 0.98688105 0.33070439 0.32564832 1 27 O 0.98209324 0.83058185 0.32556666 1 28 O 0.31746095 0.32898570 0.32259737 1 29 O 0.32357003 0.82953484 0.32772904 1 30 O 0.48588002 0.08219619 0.32151161 1 31 O 0.48318138 0.58159855 0.32129822 1 32 O 0.15308626 0.08111124 0.32424402 1 33 O 0.15268083 0.58290402 0.32167652 1 34 O 0.81671395 0.08311959 0.32163493 1 35 O 0.81605895 0.58095965 0.32400978 1 36 O 0.81701411 0.41170892 0.31133427 2 37 Zn 0.82000707 0.91259304 0.30904669 2 38 Zn 0.14874430 0.41249553 0.30903571 2 39 Zn 0.15210881 0.91197355 0.31141500 2 40 Zn 0.48633741 0.41161349 0.30924124 2 41 Zn 0.48259892 0.91191079 0.30920743 2 42 Zn 0.65150481 0.17155707 0.30801408 2 43 Zn 0.65454295 0.66162553 0.30724471 2 44 Zn 0.31416682 0.16179155 0.30725624 2 45 Zn 0.31742905 0.67137748 0.30799743 2 46 Zn 0.99021198 0.16560194 0.30883357 2 47 Zn 0.98011253 0.66588754 0.30883255 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31898017 0.50264234 0.39278430 4 133 Al 0.65012049 0.00207478 0.39249222 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 34 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.7897 D Electric field for dipole correction = 0.000000 0.000000 0.001324 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.1714 -118090.0795 -118090.0795 0.0322 -4.2327 Dipole moment in unit cell = 0.0000 -0.0000 -3.9072 D Electric field for dipole correction = 0.000000 0.000000 0.001080 Ry/Bohr/e siesta: 2 -118090.2120 -118090.1538 -118090.1538 0.0221 -4.1822 Dipole moment in unit cell = 0.0000 -0.0000 -4.3138 D Electric field for dipole correction = 0.000000 0.000000 0.001192 Ry/Bohr/e siesta: 3 -118090.1734 -118090.1270 -118090.1270 0.0137 -4.2144 Dipole moment in unit cell = 0.0000 -0.0000 -4.5563 D Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e siesta: 4 -118090.1659 -118090.1458 -118090.1458 0.0055 -4.2125 Dipole moment in unit cell = 0.0000 -0.0000 -4.6007 D Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e siesta: 5 -118090.1659 -118090.1537 -118090.1537 0.0041 -4.2096 Dipole moment in unit cell = 0.0000 -0.0000 -4.5249 D Electric field for dipole correction = 0.000000 0.000000 0.001251 Ry/Bohr/e siesta: 6 -118090.1654 -118090.1608 -118090.1608 0.0013 -4.2252 Dipole moment in unit cell = 0.0000 -0.0000 -4.5285 D Electric field for dipole correction = 0.000000 0.000000 0.001252 Ry/Bohr/e siesta: 7 -118090.1654 -118090.1608 -118090.1608 0.0012 -4.2208 Dipole moment in unit cell = 0.0000 -0.0000 -4.5814 D Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e siesta: 8 -118090.1649 -118090.1626 -118090.1626 0.0005 -4.2207 Dipole moment in unit cell = 0.0000 -0.0000 -4.5733 D Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e siesta: E_KS(eV) = -118090.1634 siesta: Atomic forces (eV/Ang): 1 -0.178243 0.050473 -0.012025 2 -0.081035 -0.118915 -0.024717 3 -0.035987 -0.008474 -0.015095 4 0.097016 -0.065774 -0.006902 5 0.041133 -0.142868 -0.003574 6 0.005636 0.008194 -0.021996 7 -0.075093 -0.048761 0.035337 8 -0.026465 -0.040799 -0.003622 9 0.086934 -0.023938 -0.006412 10 0.000476 -0.012694 0.084695 11 -0.011594 -0.006313 -0.116851 12 -0.035515 -0.120251 0.037996 13 0.107163 -0.076152 -0.035339 14 0.134456 -0.058412 -0.073025 15 -0.134920 -0.031606 -0.041234 16 0.130149 -0.035515 -0.025498 17 0.152123 -0.040599 0.058968 18 -0.118703 0.031615 -0.044528 19 -0.006035 -0.158198 0.115932 20 0.008537 0.023078 0.050581 21 -0.000311 -0.026345 0.291392 22 -0.162248 0.004565 0.117401 23 -0.013231 0.129405 -0.016687 24 0.082436 0.032227 0.144870 25 0.041824 -0.044753 -0.096829 26 0.003266 0.005647 0.031084 27 -0.001351 0.026321 0.022840 28 0.022170 0.071358 -0.003479 29 -0.039635 0.000025 0.006921 30 -0.015115 -0.029117 -0.089529 31 -0.047606 -0.039865 -0.086633 32 0.017369 -0.009122 -0.015599 33 0.033837 -0.030106 -0.005318 34 -0.035636 -0.027950 -0.033591 35 0.052096 0.001715 0.019761 36 0.003014 -0.024637 -0.045643 37 -0.017981 0.036595 0.023954 38 0.000193 -0.019996 0.000463 39 -0.002666 0.012705 -0.033227 40 -0.026656 -0.000984 0.016128 41 -0.011808 -0.015904 -0.037529 42 0.000469 -0.013357 -0.010732 43 -0.014168 0.039844 0.013489 44 0.030510 0.053337 0.021458 45 -0.008706 0.008319 0.038966 46 0.040613 0.060868 -0.003701 47 0.113933 0.095494 -0.000698 48 -0.082618 0.102103 -0.007486 49 -0.092767 -0.097605 0.925458 50 -0.044538 -0.028984 0.290960 51 0.039272 -0.030143 0.304918 52 0.098978 -0.085507 0.938520 53 0.038912 -0.067720 0.452190 54 -0.040004 -0.051045 0.445755 55 -0.049006 0.101215 0.515227 56 -0.034122 0.037859 0.175192 57 0.041310 0.043795 0.540693 58 -0.034731 0.030231 0.548637 59 0.033104 0.038910 0.176792 60 0.043472 0.098249 0.477668 61 0.066450 0.005902 -0.016422 62 0.076772 -0.076165 -0.046496 63 0.015009 -0.002698 -0.098147 64 -0.004810 -0.000729 -0.091593 65 -0.070658 -0.086387 -0.057976 66 -0.063844 0.012117 -0.022096 67 -0.036163 0.015254 -0.220900 68 -0.111398 0.051430 -0.271850 69 -0.068949 -0.018403 -0.153986 70 0.072385 -0.009977 -0.150096 71 0.107319 0.053027 -0.274596 72 0.043836 0.017668 -0.216751 73 -0.016237 0.007222 0.040474 74 -0.014097 0.011496 0.023397 75 0.005990 0.007703 0.073004 76 -0.000707 0.005486 0.073247 77 0.015634 0.013524 0.021390 78 0.019303 0.002199 0.036588 79 0.010984 -0.000581 0.093757 80 0.020155 -0.004802 0.062585 81 0.007594 0.004004 0.044051 82 -0.007018 0.004244 0.043606 83 -0.016955 -0.005263 0.066115 84 -0.010601 -0.002784 0.097251 85 0.004758 0.042293 0.061565 86 -0.003033 0.044040 0.063263 87 -0.018091 0.036468 0.045463 88 -0.014928 0.044331 0.045830 89 0.011227 0.042393 0.046512 90 0.014935 0.032052 0.047241 91 -0.015236 -0.015321 -0.133339 92 -0.008726 -0.021779 -0.129459 93 0.008358 -0.015097 -0.127440 94 0.017206 -0.024473 -0.140385 95 0.005955 -0.024459 -0.150832 96 -0.009007 -0.025283 -0.148084 97 0.003944 0.023191 0.173527 98 0.003868 0.020079 0.170779 99 -0.000963 0.021765 0.167207 100 0.000935 0.020775 0.165598 101 -0.002417 0.020429 0.172334 102 -0.003180 0.022385 0.173218 103 -0.000088 -0.019714 0.025352 104 -0.001235 -0.019477 0.027756 105 -0.002226 -0.018647 0.030577 106 0.000401 -0.017791 0.029433 107 0.002686 -0.018817 0.027860 108 0.002061 -0.018086 0.025897 109 0.000345 -0.167488 -0.176409 110 -0.000485 -0.165647 -0.176522 111 -0.002711 -0.168790 -0.173408 112 -0.002368 -0.165584 -0.173938 113 0.001297 -0.166509 -0.175208 114 0.001932 -0.167945 -0.173351 115 -0.001214 0.068137 -0.204102 116 -0.000112 0.067926 -0.203382 117 0.002211 0.068573 -0.205091 118 0.000980 0.066831 -0.208046 119 -0.001292 0.066286 -0.208369 120 -0.002736 0.068207 -0.205183 121 -0.000250 0.066669 -0.340476 122 -0.000023 0.066774 -0.338253 123 -0.000628 0.067305 -0.335727 124 -0.000540 0.067697 -0.335388 125 0.000764 0.066113 -0.348855 126 0.000798 0.065159 -0.350411 127 -0.000026 -0.029864 -0.205427 128 0.000031 -0.030209 -0.207949 129 -0.000047 -0.030887 -0.210452 130 -0.000135 -0.030825 -0.210143 131 0.000089 -0.028903 -0.197113 132 0.000035 -0.028778 -0.196437 133 0.027018 0.003604 -0.049910 134 0.122723 0.301337 0.017844 ---------------------------------------- Tot 0.204761 -0.424327 0.139470 ---------------------------------------- Max 0.938520 Res 0.128694 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.301337 constrained Stress-tensor-Voigt (kbar): -17.71 -17.99 -7.97 -0.02 -0.67 -0.01 (Free)E + p*V (eV/cell) -118042.0031 Target enthalpy (eV/cell) -118090.1634 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.749 1.811 -0.018 1.735 1.740 1.727 -0.095 -0.083 -0.097 0.006 0.004 0.003 0.006 0.007 2 6.760 1.813 -0.020 1.739 1.745 1.736 -0.096 -0.084 -0.101 0.006 0.004 0.003 0.006 0.008 3 6.779 1.859 -0.035 1.666 1.868 1.684 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 4 6.780 1.859 -0.035 1.668 1.871 1.681 -0.078 -0.138 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.755 1.806 -0.017 1.715 1.744 1.754 -0.098 -0.083 -0.093 0.008 0.007 0.003 0.003 0.006 6 6.764 1.881 -0.042 1.667 1.800 1.703 -0.072 -0.125 -0.083 0.006 0.007 0.007 0.008 0.006 7 6.790 1.841 -0.030 1.696 1.924 1.635 -0.082 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.767 1.816 -0.022 1.742 1.745 1.740 -0.096 -0.084 -0.103 0.007 0.005 0.004 0.006 0.008 9 6.766 1.817 -0.022 1.740 1.742 1.741 -0.096 -0.084 -0.103 0.007 0.005 0.004 0.006 0.008 10 6.792 1.839 -0.030 1.695 1.930 1.636 -0.082 -0.149 -0.074 0.007 0.006 0.003 0.006 0.005 11 6.762 1.883 -0.042 1.673 1.793 1.701 -0.073 -0.124 -0.082 0.005 0.007 0.008 0.008 0.006 12 6.758 1.808 -0.018 1.717 1.744 1.757 -0.099 -0.084 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.781 1.858 -0.038 1.762 1.711 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.781 1.733 1.772 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.789 1.858 -0.039 1.757 1.744 1.739 -0.100 -0.104 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.790 1.858 -0.039 1.755 1.747 1.739 -0.100 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.820 1.858 -0.044 1.783 1.732 1.772 -0.109 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.781 1.858 -0.038 1.761 1.711 1.758 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.821 1.860 -0.045 1.777 1.728 1.781 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.823 1.860 -0.046 1.777 1.730 1.781 -0.108 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.794 1.859 -0.040 1.745 1.761 1.739 -0.098 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.821 1.861 -0.045 1.772 1.736 1.778 -0.107 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 35 6.819 1.860 -0.045 1.772 1.735 1.776 -0.107 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 36 6.796 1.858 -0.041 1.747 1.761 1.741 -0.099 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.751 1.755 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.828 1.854 -0.042 1.773 1.756 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.773 1.756 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.759 1.751 1.755 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.825 1.854 -0.042 1.772 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.825 1.854 -0.042 1.772 1.752 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.825 1.855 -0.043 1.767 1.753 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.856 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.764 1.757 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.763 1.758 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.772 1.759 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.768 1.754 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -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 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 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 82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.176 0.393 0.194 1.971 1.984 1.975 1.983 1.974 0.008 0.005 0.009 0.006 0.008 0.213 0.229 0.224 14 11.170 0.304 0.297 1.981 1.969 1.969 1.981 1.969 0.006 0.007 0.008 0.006 0.003 0.226 0.235 0.208 15 11.193 0.371 0.219 1.974 1.982 1.975 1.982 1.971 0.007 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.190 0.370 0.218 1.974 1.982 1.975 1.982 1.970 0.007 0.005 0.008 0.005 0.007 0.234 0.234 0.220 17 11.172 0.304 0.298 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.235 0.209 18 11.174 0.390 0.195 1.971 1.984 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.213 0.230 0.224 19 11.173 0.305 0.303 1.974 1.977 1.966 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.214 0.232 0.221 20 11.175 0.300 0.306 1.973 1.977 1.967 1.971 1.978 0.004 0.007 0.009 0.007 0.005 0.218 0.233 0.220 21 11.209 0.349 0.237 1.974 1.979 1.975 1.981 1.974 0.006 0.005 0.007 0.003 0.005 0.243 0.237 0.236 22 11.169 0.325 0.285 1.972 1.979 1.969 1.972 1.978 0.004 0.006 0.009 0.007 0.005 0.208 0.231 0.219 23 11.170 0.326 0.285 1.972 1.979 1.969 1.971 1.978 0.004 0.007 0.009 0.007 0.006 0.209 0.231 0.218 24 11.206 0.344 0.238 1.974 1.978 1.976 1.980 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.237 0.236 37 11.237 0.443 0.181 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.232 38 11.184 0.363 0.220 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.231 40 11.238 0.445 0.181 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.008 0.005 0.006 0.235 0.226 0.232 41 11.190 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.230 42 11.191 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.230 43 11.190 0.373 0.215 1.977 1.978 1.974 1.979 1.978 0.005 0.006 0.007 0.006 0.005 0.230 0.228 0.230 44 11.187 0.341 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.234 0.234 45 11.189 0.342 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.235 0.235 46 11.189 0.370 0.217 1.977 1.978 1.974 1.979 1.978 0.005 0.006 0.007 0.005 0.005 0.230 0.228 0.230 47 11.212 0.385 0.214 1.977 1.980 1.975 1.979 1.978 0.005 0.005 0.006 0.005 0.005 0.232 0.232 0.234 48 11.209 0.383 0.214 1.977 1.980 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.232 0.233 61 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.232 0.231 63 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 64 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.232 0.231 66 11.163 0.323 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.178 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.229 70 11.178 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.229 71 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.169 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.078 0.510 0.035 0.209 0.244 0.210 0.114 0.072 0.113 0.144 0.109 0.069 0.107 0.143 134 2.072 0.502 0.035 0.207 0.244 0.208 0.116 0.073 0.112 0.145 0.111 0.068 0.107 0.144 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 349 MB siesta: ============================== Begin CG move = 34 ============================== outcoor: Atomic coordinates (fractional): 0.46507086 0.42260158 0.38219082 1 1 O 0.50372641 0.92413133 0.38206992 1 2 O 0.99406909 0.17191326 0.38063012 1 3 O 0.97435850 0.67176061 0.38018755 1 4 O 0.64806508 0.15049831 0.38188419 1 5 O 0.64998411 0.66234256 0.38204080 1 6 O 0.81519620 0.41330603 0.37997344 1 7 O 0.79942648 0.93088353 0.38134251 1 8 O 0.16850562 0.43184716 0.38186730 1 9 O 0.15434234 0.91242298 0.37957451 1 10 O 0.31828731 0.16371326 0.38255501 1 11 O 0.32114968 0.65041189 0.38170311 1 12 O 0.64924813 0.32949430 0.37182419 2 13 Zn 0.65591131 0.80975367 0.36301617 2 14 Zn 0.98547850 0.33749881 0.37000627 2 15 Zn 0.98278352 0.83743346 0.36989014 2 16 Zn 0.30524897 0.30983801 0.36298032 2 17 Zn 0.32044864 0.82896186 0.37173586 2 18 Zn 0.45881507 0.09110106 0.36134138 2 19 Zn 0.50964088 0.58752882 0.36124404 2 20 Zn 0.15228713 0.07876442 0.36910603 2 21 Zn 0.12341429 0.59901457 0.36161908 2 22 Zn 0.84780608 0.09759068 0.36168160 2 23 Zn 0.81631841 0.57862298 0.36835057 2 24 Zn 0.64549316 0.32980837 0.32779265 1 25 O 0.65121568 0.82891257 0.32247947 1 26 O 0.98687592 0.33069222 0.32564101 1 27 O 0.98209187 0.83057636 0.32555892 1 28 O 0.31747877 0.32898898 0.32259351 1 29 O 0.32358385 0.82954048 0.32773267 1 30 O 0.48587886 0.08217256 0.32151181 1 31 O 0.48317159 0.58159246 0.32129286 1 32 O 0.15307758 0.08110686 0.32423810 1 33 O 0.15270901 0.58287620 0.32167917 1 34 O 0.81669232 0.08308507 0.32163939 1 35 O 0.81605506 0.58095623 0.32400526 1 36 O 0.81699434 0.41170501 0.31133912 2 37 Zn 0.82000215 0.91257841 0.30904201 2 38 Zn 0.14876237 0.41248830 0.30902970 2 39 Zn 0.15210842 0.91197391 0.31142265 2 40 Zn 0.48634458 0.41160771 0.30923492 2 41 Zn 0.48258817 0.91190638 0.30920214 2 42 Zn 0.65150256 0.17157698 0.30801013 2 43 Zn 0.65453151 0.66163427 0.30724387 2 44 Zn 0.31418379 0.16179138 0.30725724 2 45 Zn 0.31742600 0.67139603 0.30799077 2 46 Zn 0.99017011 0.16557565 0.30883034 2 47 Zn 0.98013069 0.66585782 0.30883189 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31900742 0.50266654 0.39279956 4 133 Al 0.65014856 0.00212554 0.39251600 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 35 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.5537 D Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.1651 -118090.1675 -118090.1675 0.0247 -4.2191 Dipole moment in unit cell = 0.0000 -0.0000 -4.6116 D Electric field for dipole correction = 0.000000 0.000000 0.001275 Ry/Bohr/e siesta: 2 -118090.1648 -118090.1646 -118090.1646 0.0014 -4.2205 Dipole moment in unit cell = 0.0000 -0.0000 -4.5990 D Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e siesta: 3 -118090.1648 -118090.1651 -118090.1651 0.0046 -4.2191 Dipole moment in unit cell = 0.0000 -0.0000 -4.5643 D Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e siesta: 4 -118090.1650 -118090.1650 -118090.1650 0.0003 -4.2203 Dipole moment in unit cell = 0.0000 -0.0000 -4.5656 D Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e siesta: E_KS(eV) = -118090.1650 siesta: Atomic forces (eV/Ang): 1 -0.171545 0.045706 -0.013461 2 -0.074249 -0.112637 -0.024780 3 -0.037585 -0.009259 -0.012676 4 0.093395 -0.062065 -0.000360 5 0.039809 -0.119809 -0.008710 6 0.006225 0.013587 -0.022274 7 -0.073037 -0.044321 0.038150 8 -0.017641 -0.046355 -0.006455 9 0.083866 -0.024588 -0.007643 10 -0.001449 -0.011063 0.085786 11 -0.010971 -0.008189 -0.106987 12 -0.035309 -0.107419 0.036412 13 0.099530 -0.073898 -0.038259 14 0.129458 -0.055450 -0.065596 15 -0.124504 -0.028744 -0.040950 16 0.126471 -0.039049 -0.022143 17 0.147606 -0.035314 0.055166 18 -0.113411 0.033298 -0.047776 19 0.000139 -0.166771 0.095780 20 0.006838 0.025782 0.044960 21 -0.006287 -0.025118 0.285325 22 -0.154896 -0.002356 0.113657 23 -0.015006 0.125904 -0.018870 24 0.078970 0.030351 0.142604 25 0.040934 -0.041963 -0.095759 26 0.004614 0.004414 0.030185 27 -0.001679 0.026882 0.022498 28 0.021896 0.070029 -0.002911 29 -0.039457 -0.000834 0.006948 30 -0.015736 -0.031002 -0.090209 31 -0.046922 -0.036903 -0.079211 32 0.018125 -0.009231 -0.012899 33 0.034410 -0.028614 -0.006315 34 -0.036406 -0.026470 -0.034541 35 0.051454 0.003652 0.019899 36 0.002680 -0.024406 -0.046074 37 -0.015297 0.036960 0.022450 38 -0.000409 -0.017485 0.002464 39 -0.004150 0.012522 -0.028310 40 -0.025016 -0.002084 0.013040 41 -0.011931 -0.013586 -0.032962 42 -0.000249 -0.011658 -0.006696 43 -0.014568 0.033045 0.013480 44 0.030191 0.052615 0.022295 45 -0.007172 0.007441 0.039575 46 0.040173 0.059321 -0.002515 47 0.110128 0.092158 0.001399 48 -0.080549 0.099527 -0.006471 49 -0.093183 -0.097837 0.925406 50 -0.044581 -0.028785 0.289092 51 0.039424 -0.029925 0.302842 52 0.099055 -0.085648 0.938063 53 0.039236 -0.068107 0.450618 54 -0.040076 -0.051152 0.443561 55 -0.048950 0.101580 0.514505 56 -0.034209 0.037754 0.174321 57 0.040904 0.043660 0.539798 58 -0.034545 0.030119 0.548278 59 0.033275 0.039072 0.176391 60 0.043407 0.098266 0.476055 61 0.066698 0.005653 -0.016670 62 0.076686 -0.076364 -0.046280 63 0.014507 -0.002731 -0.098162 64 -0.004344 -0.000546 -0.091852 65 -0.070426 -0.086910 -0.057565 66 -0.064243 0.011990 -0.022387 67 -0.036366 0.014777 -0.221184 68 -0.112109 0.052171 -0.271856 69 -0.069336 -0.018351 -0.153805 70 0.073029 -0.009789 -0.149788 71 0.107901 0.053452 -0.275027 72 0.043900 0.017566 -0.216855 73 -0.016282 0.007263 0.040557 74 -0.014089 0.011519 0.023197 75 0.006034 0.007706 0.073034 76 -0.000748 0.005495 0.073329 77 0.015611 0.013581 0.021154 78 0.019359 0.002237 0.036648 79 0.011061 -0.000545 0.093711 80 0.020253 -0.004903 0.062540 81 0.007616 0.003975 0.043919 82 -0.007071 0.004220 0.043395 83 -0.017048 -0.005357 0.066096 84 -0.010657 -0.002744 0.097196 85 0.004800 0.042289 0.061488 86 -0.003073 0.044083 0.063194 87 -0.018142 0.036441 0.045431 88 -0.014960 0.044396 0.045659 89 0.011231 0.042388 0.046364 90 0.015008 0.032062 0.047204 91 -0.015274 -0.015319 -0.133333 92 -0.008731 -0.021782 -0.129343 93 0.008375 -0.015075 -0.127359 94 0.017241 -0.024512 -0.140378 95 0.005970 -0.024485 -0.150835 96 -0.009040 -0.025325 -0.148093 97 0.003957 0.023181 0.173497 98 0.003865 0.020049 0.170746 99 -0.000979 0.021744 0.167174 100 0.000942 0.020748 0.165547 101 -0.002411 0.020382 0.172288 102 -0.003209 0.022378 0.173188 103 -0.000077 -0.019691 0.025294 104 -0.001239 -0.019455 0.027707 105 -0.002241 -0.018622 0.030533 106 0.000406 -0.017739 0.029389 107 0.002684 -0.018797 0.027841 108 0.002048 -0.018049 0.025840 109 0.000342 -0.167542 -0.176371 110 -0.000485 -0.165688 -0.176495 111 -0.002714 -0.168851 -0.173378 112 -0.002375 -0.165632 -0.173902 113 0.001305 -0.166566 -0.175170 114 0.001938 -0.167996 -0.173309 115 -0.001215 0.068155 -0.204073 116 -0.000109 0.067961 -0.203350 117 0.002218 0.068599 -0.205050 118 0.000981 0.066866 -0.208028 119 -0.001298 0.066307 -0.208348 120 -0.002740 0.068246 -0.205146 121 -0.000250 0.066564 -0.341196 122 -0.000014 0.066658 -0.338959 123 -0.000630 0.067197 -0.336440 124 -0.000539 0.067583 -0.336099 125 0.000765 0.066003 -0.349560 126 0.000802 0.065041 -0.351115 127 -0.000026 -0.029748 -0.204590 128 0.000031 -0.030093 -0.207114 129 -0.000047 -0.030771 -0.209615 130 -0.000134 -0.030710 -0.209308 131 0.000089 -0.028788 -0.196276 132 0.000035 -0.028663 -0.195600 133 0.021209 -0.003908 -0.047942 134 0.107966 0.276554 0.014276 ---------------------------------------- Tot 0.193429 -0.423018 0.119409 ---------------------------------------- Max 0.938063 Res 0.127976 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.285325 constrained Stress-tensor-Voigt (kbar): -17.72 -18.01 -7.96 -0.02 -0.66 -0.01 (Free)E + p*V (eV/cell) -118041.9750 Target enthalpy (eV/cell) -118090.1650 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.750 1.811 -0.018 1.736 1.740 1.727 -0.095 -0.083 -0.097 0.006 0.004 0.003 0.006 0.007 2 6.760 1.813 -0.020 1.739 1.745 1.736 -0.096 -0.084 -0.101 0.006 0.004 0.003 0.006 0.008 3 6.779 1.859 -0.035 1.666 1.868 1.684 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 4 6.780 1.858 -0.035 1.668 1.872 1.681 -0.078 -0.138 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.755 1.806 -0.017 1.716 1.744 1.754 -0.098 -0.083 -0.093 0.008 0.007 0.003 0.003 0.006 6 6.764 1.881 -0.042 1.667 1.800 1.703 -0.072 -0.125 -0.083 0.006 0.007 0.007 0.008 0.006 7 6.790 1.841 -0.030 1.696 1.924 1.635 -0.082 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.767 1.816 -0.022 1.742 1.744 1.741 -0.096 -0.084 -0.103 0.007 0.005 0.004 0.006 0.008 9 6.766 1.817 -0.022 1.741 1.742 1.741 -0.096 -0.084 -0.103 0.007 0.005 0.004 0.006 0.008 10 6.792 1.839 -0.030 1.695 1.930 1.636 -0.082 -0.149 -0.074 0.007 0.006 0.003 0.006 0.005 11 6.762 1.883 -0.042 1.673 1.793 1.701 -0.073 -0.124 -0.082 0.005 0.007 0.008 0.008 0.006 12 6.758 1.808 -0.018 1.717 1.744 1.757 -0.099 -0.084 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.781 1.858 -0.038 1.762 1.711 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.781 1.733 1.772 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.789 1.858 -0.039 1.757 1.745 1.739 -0.100 -0.104 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.790 1.858 -0.039 1.755 1.747 1.739 -0.100 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.820 1.858 -0.044 1.783 1.732 1.772 -0.109 -0.099 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.781 1.858 -0.038 1.761 1.711 1.758 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.821 1.860 -0.045 1.777 1.728 1.781 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.823 1.860 -0.046 1.777 1.730 1.781 -0.108 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.794 1.859 -0.040 1.745 1.761 1.739 -0.098 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.821 1.861 -0.045 1.772 1.736 1.778 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.007 0.007 35 6.818 1.860 -0.045 1.772 1.735 1.776 -0.107 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 36 6.796 1.858 -0.041 1.747 1.761 1.741 -0.099 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.751 1.755 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.828 1.854 -0.042 1.773 1.756 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.773 1.756 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.759 1.751 1.755 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.825 1.854 -0.042 1.772 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.825 1.854 -0.042 1.772 1.752 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.825 1.855 -0.043 1.767 1.753 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.856 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.764 1.757 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.763 1.758 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.772 1.759 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.768 1.754 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -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 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 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 82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.176 0.393 0.194 1.971 1.984 1.975 1.983 1.974 0.008 0.005 0.009 0.006 0.008 0.213 0.229 0.224 14 11.170 0.304 0.297 1.981 1.969 1.969 1.981 1.969 0.006 0.007 0.008 0.006 0.003 0.226 0.235 0.208 15 11.193 0.371 0.219 1.974 1.982 1.975 1.982 1.971 0.007 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.190 0.370 0.218 1.974 1.982 1.975 1.982 1.970 0.007 0.005 0.008 0.005 0.007 0.234 0.234 0.220 17 11.172 0.304 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.235 0.209 18 11.174 0.391 0.195 1.971 1.984 1.974 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.213 0.230 0.224 19 11.173 0.305 0.303 1.974 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.214 0.232 0.221 20 11.175 0.300 0.306 1.973 1.977 1.967 1.971 1.978 0.004 0.007 0.009 0.007 0.005 0.218 0.233 0.220 21 11.209 0.349 0.237 1.973 1.979 1.975 1.981 1.974 0.006 0.005 0.007 0.003 0.005 0.243 0.237 0.236 22 11.169 0.325 0.285 1.972 1.979 1.969 1.972 1.978 0.004 0.006 0.009 0.007 0.005 0.208 0.231 0.219 23 11.170 0.326 0.285 1.972 1.979 1.969 1.971 1.978 0.004 0.007 0.009 0.007 0.006 0.209 0.231 0.218 24 11.205 0.344 0.238 1.974 1.978 1.976 1.980 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.237 0.236 37 11.237 0.443 0.182 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.232 38 11.184 0.363 0.220 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.230 39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.231 40 11.238 0.445 0.181 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.008 0.005 0.006 0.235 0.226 0.232 41 11.190 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.230 0.230 42 11.190 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.230 43 11.190 0.373 0.215 1.977 1.978 1.974 1.979 1.978 0.005 0.006 0.007 0.006 0.005 0.230 0.228 0.230 44 11.187 0.341 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.234 0.234 45 11.189 0.342 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.235 0.235 46 11.189 0.370 0.217 1.977 1.978 1.974 1.979 1.978 0.005 0.006 0.007 0.005 0.005 0.230 0.228 0.230 47 11.212 0.385 0.214 1.977 1.980 1.975 1.979 1.978 0.005 0.005 0.006 0.005 0.005 0.232 0.232 0.234 48 11.209 0.383 0.214 1.977 1.980 1.975 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.232 0.232 0.233 61 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.232 0.231 63 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 64 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.232 0.231 66 11.163 0.323 0.240 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.178 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.229 70 11.178 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.229 71 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.169 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.077 0.510 0.035 0.209 0.244 0.210 0.114 0.072 0.113 0.144 0.109 0.069 0.107 0.143 134 2.071 0.502 0.035 0.207 0.244 0.209 0.116 0.072 0.111 0.145 0.111 0.068 0.107 0.144 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 12. Mean atomic displacement = 0.0133 * Maximum dynamic memory allocated = 350 MB siesta: ============================== Begin CG move = 35 ============================== outcoor: Atomic coordinates (fractional): 0.46390110 0.42241305 0.38203192 1 1 O 0.50319151 0.92335620 0.38189776 1 2 O 0.99299156 0.17167295 0.38079695 1 3 O 0.97497671 0.67120375 0.38053136 1 4 O 0.64814218 0.15048310 0.38163232 1 5 O 0.64968763 0.66281406 0.38211113 1 6 O 0.81481724 0.41325685 0.38022364 1 7 O 0.80000011 0.93009536 0.38126140 1 8 O 0.16835891 0.43167685 0.38169919 1 9 O 0.15416321 0.91261266 0.37994660 1 10 O 0.31937813 0.16303553 0.38258381 1 11 O 0.32072013 0.65037258 0.38172989 1 12 O 0.64913150 0.32970713 0.37168291 2 13 Zn 0.65730960 0.80936339 0.36305611 2 14 Zn 0.98491118 0.33732004 0.37000504 2 15 Zn 0.98364035 0.83691200 0.36999827 2 16 Zn 0.30454598 0.30904005 0.36306424 2 17 Zn 0.31960318 0.82935949 0.37156437 2 18 Zn 0.45947496 0.08885880 0.36125228 2 19 Zn 0.50964690 0.58792153 0.36128360 2 20 Zn 0.15178623 0.07891275 0.36973814 2 21 Zn 0.12245642 0.59915807 0.36171372 2 22 Zn 0.84740028 0.09827082 0.36158409 2 23 Zn 0.81655462 0.57875492 0.36867096 2 24 Zn 0.64586393 0.33006808 0.32762485 1 25 O 0.65149833 0.82884455 0.32257321 1 26 O 0.98693710 0.33102168 0.32577502 1 27 O 0.98225914 0.83106405 0.32566445 1 28 O 0.31695993 0.32893768 0.32265750 1 29 O 0.32328203 0.82927927 0.32755830 1 30 O 0.48557816 0.08229070 0.32140085 1 31 O 0.48343268 0.58162459 0.32135108 1 32 O 0.15343294 0.08100134 0.32431329 1 33 O 0.15206442 0.58311482 0.32159451 1 34 O 0.81734611 0.08359471 0.32160349 1 35 O 0.81612823 0.58086169 0.32400631 1 36 O 0.81717061 0.41197679 0.31130113 2 37 Zn 0.82006893 0.91268308 0.30911165 2 38 Zn 0.14847878 0.41266383 0.30907605 2 39 Zn 0.15194487 0.91195660 0.31133221 2 40 Zn 0.48616249 0.41160991 0.30927924 2 41 Zn 0.48273865 0.91190052 0.30926781 2 42 Zn 0.65143591 0.17148888 0.30808449 2 43 Zn 0.65489731 0.66181864 0.30728609 2 44 Zn 0.31389526 0.16183743 0.30729705 2 45 Zn 0.31774071 0.67148082 0.30808160 2 46 Zn 0.99150676 0.16648707 0.30887800 2 47 Zn 0.97932934 0.66686088 0.30883232 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31876535 0.50230141 0.39251831 4 133 Al 0.65048143 0.00302655 0.39219913 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 36 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.7715 D Electric field for dipole correction = 0.000000 0.000000 0.001319 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.1926 -118090.1827 -118090.1827 0.0183 -4.2351 Dipole moment in unit cell = 0.0000 -0.0000 -3.9974 D Electric field for dipole correction = 0.000000 0.000000 0.001105 Ry/Bohr/e siesta: 2 -118090.2069 -118090.1877 -118090.1877 0.0131 -4.2124 Dipole moment in unit cell = 0.0000 -0.0000 -4.2894 D Electric field for dipole correction = 0.000000 0.000000 0.001186 Ry/Bohr/e siesta: 3 -118090.1948 -118090.1883 -118090.1883 0.0066 -4.2250 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: 4 -118090.1905 -118090.1873 -118090.1873 0.0019 -4.2294 Dipole moment in unit cell = 0.0000 -0.0000 -4.5978 D Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e siesta: 5 -118090.1904 -118090.1872 -118090.1872 0.0019 -4.2258 Dipole moment in unit cell = 0.0000 -0.0000 -4.5731 D Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e siesta: 6 -118090.1902 -118090.1885 -118090.1885 0.0007 -4.2290 Dipole moment in unit cell = 0.0000 -0.0000 -4.5807 D Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e siesta: 7 -118090.1900 -118090.1887 -118090.1887 0.0006 -4.2297 Dipole moment in unit cell = 0.0000 -0.0000 -4.5811 D Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e siesta: 8 -118090.1899 -118090.1889 -118090.1889 0.0005 -4.2296 Dipole moment in unit cell = 0.0000 -0.0000 -4.5751 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e siesta: E_KS(eV) = -118090.1895 siesta: Atomic forces (eV/Ang): 1 0.047046 -0.031856 -0.043427 2 0.190461 0.041556 0.044700 3 0.001734 0.058851 0.015458 4 -0.026474 0.051619 0.014940 5 0.051664 0.040883 -0.033719 6 0.049424 -0.116561 0.025971 7 -0.072600 -0.041646 -0.003221 8 -0.163848 0.117962 0.026400 9 0.004180 -0.071878 -0.006539 10 0.009425 -0.042823 0.084783 11 0.013133 -0.049727 -0.146286 12 -0.030355 -0.076969 -0.001426 13 0.076218 -0.065846 -0.012632 14 0.227206 0.079747 -0.087716 15 -0.079755 0.010910 -0.018499 16 0.028297 0.025626 -0.053273 17 0.171296 0.028512 -0.000552 18 -0.066729 -0.081924 0.003640 19 -0.157746 0.008800 0.108613 20 -0.006433 -0.015802 0.035868 21 0.091294 -0.035341 0.088825 22 -0.044096 -0.091944 -0.098429 23 0.043611 -0.011483 -0.027390 24 0.031216 -0.007516 0.203700 25 0.035214 -0.062891 -0.024851 26 -0.014519 0.035339 -0.003729 27 -0.029310 0.026157 0.023151 28 0.008382 0.046106 0.025188 29 0.006903 0.013812 0.007684 30 -0.014633 0.041294 -0.009003 31 -0.011511 -0.058090 -0.063965 32 0.017522 -0.004957 -0.027564 33 0.003336 -0.051386 0.051677 34 -0.031656 0.023709 0.060080 35 0.031527 -0.001576 -0.011630 36 0.008842 0.010040 0.033016 37 -0.018140 -0.006149 0.004707 38 -0.006896 0.025351 -0.034752 39 0.037956 0.028793 -0.055546 40 0.002165 0.059791 0.030753 41 -0.041664 -0.012965 -0.062705 42 0.007088 -0.025928 -0.075689 43 0.018550 0.043147 -0.026320 44 0.022764 0.014566 -0.019704 45 -0.030532 0.026022 -0.000546 46 -0.046180 -0.026659 -0.037730 47 0.139387 0.118416 -0.042747 48 -0.084506 0.136363 -0.025019 49 -0.085880 -0.094846 0.925476 50 -0.040840 -0.035566 0.326217 51 0.032605 -0.036588 0.318577 52 0.091742 -0.087208 0.933095 53 0.037553 -0.067008 0.468451 54 -0.036357 -0.057818 0.468560 55 -0.047923 0.099870 0.531183 56 -0.029503 0.039346 0.198037 57 0.050324 0.052620 0.558538 58 -0.045729 0.044546 0.551205 59 0.029283 0.038480 0.186468 60 0.046790 0.098209 0.496366 61 0.062904 0.012397 -0.005710 62 0.076188 -0.075889 -0.050300 63 0.016605 0.001149 -0.091442 64 -0.011307 0.000151 -0.087744 65 -0.067131 -0.079496 -0.060277 66 -0.056660 0.012679 -0.008758 67 -0.036297 0.013684 -0.217246 68 -0.104064 0.043010 -0.269380 69 -0.064936 -0.018095 -0.161441 70 0.069153 -0.010653 -0.161305 71 0.102703 0.046185 -0.269377 72 0.039662 0.018990 -0.218801 73 -0.014788 0.006484 0.040744 74 -0.013784 0.011405 0.024650 75 0.005725 0.006892 0.070463 76 0.000674 0.005609 0.071511 77 0.014781 0.011826 0.021664 78 0.017561 0.002781 0.036183 79 0.010749 -0.000234 0.091718 80 0.018901 -0.003749 0.062480 81 0.006561 0.004215 0.043434 82 -0.006742 0.004665 0.045122 83 -0.015912 -0.004328 0.065694 84 -0.009640 -0.002941 0.097288 85 0.004887 0.042639 0.061586 86 -0.002507 0.043495 0.062717 87 -0.017248 0.036930 0.046629 88 -0.014460 0.043981 0.047388 89 0.010243 0.042352 0.047959 90 0.013923 0.031857 0.047161 91 -0.014615 -0.015719 -0.132709 92 -0.007963 -0.021462 -0.130301 93 0.008181 -0.015833 -0.127789 94 0.016685 -0.024165 -0.140793 95 0.005519 -0.024443 -0.150095 96 -0.009229 -0.024329 -0.147562 97 0.003748 0.023082 0.173067 98 0.003770 0.020185 0.170604 99 -0.000983 0.021690 0.167145 100 0.000798 0.020968 0.165805 101 -0.002183 0.020374 0.172089 102 -0.002948 0.022508 0.173114 103 -0.000011 -0.019558 0.025246 104 -0.001127 -0.019572 0.027854 105 -0.002142 -0.018592 0.030100 106 0.000473 -0.017967 0.029180 107 0.002547 -0.018703 0.027574 108 0.001891 -0.018215 0.025880 109 0.000257 -0.167450 -0.176186 110 -0.000524 -0.165850 -0.176402 111 -0.002543 -0.168665 -0.173376 112 -0.002214 -0.165762 -0.173908 113 0.001221 -0.166365 -0.175181 114 0.001813 -0.168058 -0.173428 115 -0.001145 0.068182 -0.204074 116 -0.000066 0.067950 -0.203492 117 0.002070 0.068603 -0.205004 118 0.000833 0.066816 -0.208029 119 -0.001229 0.066277 -0.208175 120 -0.002634 0.068196 -0.205120 121 -0.000225 0.066611 -0.340851 122 -0.000005 0.066738 -0.338587 123 -0.000613 0.067256 -0.336049 124 -0.000520 0.067667 -0.335685 125 0.000714 0.066047 -0.349221 126 0.000748 0.065123 -0.350717 127 -0.000023 -0.029820 -0.205072 128 0.000032 -0.030170 -0.207593 129 -0.000042 -0.030831 -0.210096 130 -0.000130 -0.030772 -0.209786 131 0.000082 -0.028850 -0.196760 132 0.000029 -0.028732 -0.196077 133 -0.067869 0.117811 0.045128 134 0.068147 -0.182000 0.076592 ---------------------------------------- Tot 0.434647 -0.186317 0.100583 ---------------------------------------- Max 0.933095 Res 0.128790 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.227206 constrained Stress-tensor-Voigt (kbar): -17.81 -18.22 -7.84 0.03 -0.62 -0.04 (Free)E + p*V (eV/cell) -118041.8132 Target enthalpy (eV/cell) -118090.1895 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.754 1.812 -0.018 1.736 1.742 1.732 -0.095 -0.083 -0.098 0.006 0.005 0.003 0.006 0.008 2 6.754 1.812 -0.019 1.735 1.747 1.729 -0.095 -0.085 -0.098 0.006 0.005 0.004 0.006 0.008 3 6.781 1.859 -0.036 1.669 1.868 1.683 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 4 6.781 1.859 -0.036 1.670 1.868 1.682 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.759 1.808 -0.018 1.720 1.744 1.754 -0.100 -0.083 -0.093 0.008 0.007 0.003 0.003 0.006 6 6.766 1.880 -0.042 1.669 1.800 1.704 -0.072 -0.125 -0.083 0.006 0.007 0.007 0.008 0.006 7 6.789 1.842 -0.030 1.695 1.922 1.635 -0.082 -0.147 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.762 1.816 -0.021 1.738 1.745 1.735 -0.095 -0.084 -0.102 0.007 0.005 0.004 0.006 0.008 9 6.769 1.817 -0.022 1.740 1.745 1.744 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.793 1.840 -0.030 1.693 1.929 1.638 -0.082 -0.149 -0.075 0.007 0.006 0.003 0.006 0.006 11 6.763 1.882 -0.042 1.673 1.796 1.701 -0.073 -0.125 -0.083 0.005 0.007 0.007 0.008 0.006 12 6.757 1.807 -0.017 1.717 1.744 1.755 -0.099 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.782 1.858 -0.038 1.762 1.713 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.781 1.734 1.772 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.791 1.858 -0.039 1.758 1.743 1.741 -0.101 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.791 1.858 -0.040 1.756 1.746 1.741 -0.100 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.782 1.732 1.771 -0.109 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.783 1.857 -0.038 1.761 1.713 1.759 -0.100 -0.100 -0.101 0.006 0.006 0.006 0.007 0.006 31 6.823 1.860 -0.046 1.777 1.730 1.782 -0.108 -0.098 -0.109 0.007 0.008 0.006 0.008 0.007 32 6.823 1.860 -0.046 1.777 1.730 1.781 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.791 1.859 -0.040 1.742 1.761 1.738 -0.097 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.818 1.860 -0.045 1.771 1.735 1.776 -0.106 -0.099 -0.108 0.007 0.008 0.005 0.007 0.007 35 6.818 1.860 -0.045 1.772 1.734 1.776 -0.107 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 36 6.796 1.858 -0.040 1.745 1.762 1.742 -0.098 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.751 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.827 1.854 -0.042 1.773 1.756 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.827 1.854 -0.042 1.773 1.756 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.825 1.854 -0.042 1.772 1.752 1.769 -0.106 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 54 6.825 1.854 -0.042 1.772 1.752 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.824 1.855 -0.043 1.767 1.754 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.763 1.757 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.763 1.757 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 60 6.824 1.855 -0.043 1.767 1.754 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 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 82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.176 0.394 0.194 1.971 1.984 1.975 1.983 1.975 0.008 0.005 0.009 0.006 0.008 0.212 0.229 0.224 14 11.168 0.301 0.298 1.981 1.969 1.970 1.981 1.969 0.006 0.007 0.008 0.006 0.003 0.226 0.235 0.209 15 11.193 0.370 0.219 1.974 1.982 1.975 1.982 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.190 0.369 0.219 1.974 1.982 1.975 1.982 1.971 0.007 0.005 0.008 0.005 0.007 0.234 0.234 0.220 17 11.171 0.305 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.235 0.209 18 11.174 0.390 0.196 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.213 0.230 0.224 19 11.171 0.302 0.304 1.974 1.977 1.966 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.232 0.220 20 11.174 0.301 0.306 1.973 1.977 1.967 1.971 1.978 0.004 0.007 0.009 0.007 0.005 0.217 0.233 0.220 21 11.210 0.353 0.236 1.973 1.980 1.975 1.981 1.973 0.006 0.005 0.007 0.003 0.005 0.242 0.236 0.235 22 11.170 0.324 0.286 1.972 1.979 1.970 1.971 1.978 0.004 0.006 0.009 0.007 0.005 0.209 0.232 0.218 23 11.168 0.324 0.287 1.972 1.979 1.969 1.971 1.978 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.217 24 11.208 0.348 0.237 1.974 1.979 1.976 1.980 1.974 0.006 0.005 0.007 0.003 0.005 0.243 0.237 0.236 37 11.235 0.441 0.182 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.231 38 11.184 0.364 0.219 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.230 39 11.184 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 40 11.236 0.443 0.181 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.231 41 11.190 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.191 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 43 11.190 0.373 0.215 1.977 1.978 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.228 0.230 44 11.187 0.341 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.234 0.234 45 11.189 0.340 0.237 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.235 0.235 46 11.188 0.370 0.217 1.977 1.978 1.974 1.979 1.978 0.005 0.006 0.007 0.005 0.005 0.229 0.228 0.230 47 11.213 0.385 0.213 1.977 1.980 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.233 0.234 48 11.210 0.383 0.214 1.977 1.980 1.975 1.980 1.978 0.005 0.005 0.006 0.005 0.005 0.232 0.232 0.233 61 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.232 0.231 63 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 64 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.232 0.231 66 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 70 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 71 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 94 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 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 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.072 0.502 0.035 0.207 0.244 0.208 0.115 0.073 0.113 0.145 0.111 0.068 0.108 0.144 134 2.080 0.507 0.035 0.205 0.245 0.208 0.116 0.073 0.115 0.146 0.112 0.068 0.107 0.144 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 351 MB siesta: ============================== Begin CG move = 36 ============================== outcoor: Atomic coordinates (fractional): 0.46202949 0.42211139 0.38177769 1 1 O 0.50233566 0.92211600 0.38162229 1 2 O 0.99126751 0.17128846 0.38106389 1 3 O 0.97596585 0.67031276 0.38108145 1 4 O 0.64826552 0.15045877 0.38122933 1 5 O 0.64921327 0.66356847 0.38222368 1 6 O 0.81421091 0.41317817 0.38062395 1 7 O 0.80091793 0.92883429 0.38113164 1 8 O 0.16812419 0.43140435 0.38143020 1 9 O 0.15387662 0.91291616 0.38054196 1 10 O 0.32112345 0.16195115 0.38262988 1 11 O 0.32003284 0.65030969 0.38177275 1 12 O 0.64894490 0.33004764 0.37145685 2 13 Zn 0.65954688 0.80873893 0.36312000 2 14 Zn 0.98400345 0.33703400 0.37000308 2 15 Zn 0.98501128 0.83607766 0.37017128 2 16 Zn 0.30342121 0.30776331 0.36319851 2 17 Zn 0.31825045 0.82999569 0.37129000 2 18 Zn 0.46053077 0.08527119 0.36110972 2 19 Zn 0.50965653 0.58854987 0.36134688 2 20 Zn 0.15098479 0.07915009 0.37074953 2 21 Zn 0.12092383 0.59938765 0.36186513 2 22 Zn 0.84675101 0.09935904 0.36142807 2 23 Zn 0.81693255 0.57896604 0.36918357 2 24 Zn 0.64645717 0.33048362 0.32735636 1 25 O 0.65195058 0.82873571 0.32272319 1 26 O 0.98703498 0.33154880 0.32598942 1 27 O 0.98252678 0.83184436 0.32583330 1 28 O 0.31612980 0.32885561 0.32275987 1 29 O 0.32279911 0.82886135 0.32727931 1 30 O 0.48509704 0.08247972 0.32122331 1 31 O 0.48385043 0.58167600 0.32144423 1 32 O 0.15400152 0.08083251 0.32443359 1 33 O 0.15103308 0.58349662 0.32145905 1 34 O 0.81839218 0.08441014 0.32154605 1 35 O 0.81624531 0.58071043 0.32400800 1 36 O 0.81745264 0.41241165 0.31124033 2 37 Zn 0.82017578 0.91285056 0.30922308 2 38 Zn 0.14802503 0.41294469 0.30915022 2 39 Zn 0.15168318 0.91192890 0.31118750 2 40 Zn 0.48587114 0.41161342 0.30935014 2 41 Zn 0.48297942 0.91189113 0.30937287 2 42 Zn 0.65132926 0.17134793 0.30820347 2 43 Zn 0.65548260 0.66211363 0.30735363 2 44 Zn 0.31343361 0.16191111 0.30736075 2 45 Zn 0.31824425 0.67161649 0.30822693 2 46 Zn 0.99364539 0.16794536 0.30895425 2 47 Zn 0.97804718 0.66846578 0.30883300 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31837804 0.50171722 0.39206830 4 133 Al 0.65101403 0.00446816 0.39169215 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 37 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.7543 D Electric field for dipole correction = 0.000000 0.000000 0.001314 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.1499 -118090.1317 -118090.1317 0.0246 -4.2531 Dipole moment in unit cell = 0.0000 -0.0000 -4.1970 D Electric field for dipole correction = 0.000000 0.000000 0.001160 Ry/Bohr/e siesta: 2 -118090.1687 -118090.1315 -118090.1315 0.0168 -4.2119 Dipole moment in unit cell = 0.0000 -0.0000 -4.3714 D Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e siesta: 3 -118090.1501 -118090.1362 -118090.1362 0.0085 -4.2241 Dipole moment in unit cell = 0.0000 -0.0000 -4.6123 D Electric field for dipole correction = 0.000000 0.000000 0.001275 Ry/Bohr/e siesta: 4 -118090.1427 -118090.1359 -118090.1359 0.0028 -4.2372 Dipole moment in unit cell = 0.0000 -0.0000 -4.6117 D Electric field for dipole correction = 0.000000 0.000000 0.001275 Ry/Bohr/e siesta: 5 -118090.1426 -118090.1358 -118090.1358 0.0027 -4.2371 Dipole moment in unit cell = 0.0000 -0.0000 -4.5608 D Electric field for dipole correction = 0.000000 0.000000 0.001261 Ry/Bohr/e siesta: 6 -118090.1417 -118090.1381 -118090.1381 0.0011 -4.2379 Dipole moment in unit cell = 0.0000 -0.0000 -4.5957 D Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e siesta: 7 -118090.1414 -118090.1390 -118090.1390 0.0006 -4.2371 Dipole moment in unit cell = 0.0000 -0.0000 -4.6015 D Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e siesta: 8 -118090.1415 -118090.1391 -118090.1391 0.0007 -4.2377 Dipole moment in unit cell = 0.0000 -0.0000 -4.5855 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 9 -118090.1416 -118090.1405 -118090.1405 0.0002 -4.2405 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) = -118090.1405 siesta: Atomic forces (eV/Ang): 1 0.399722 -0.168708 -0.101682 2 0.570482 0.261995 0.128850 3 0.051457 0.165463 0.065476 4 -0.226906 0.242072 0.077044 5 0.066674 0.315891 -0.125445 6 0.116847 -0.324537 0.105787 7 -0.075962 -0.045999 -0.073266 8 -0.387548 0.397572 0.069058 9 -0.131548 -0.141156 -0.016231 10 0.030768 -0.105245 0.033427 11 0.051274 -0.109719 -0.214094 12 -0.018720 -0.034344 -0.064531 13 0.044385 -0.043071 0.004771 14 0.224826 0.257070 -0.118818 15 0.002951 0.067838 0.023586 16 -0.140367 0.088535 -0.079922 17 0.160963 0.022416 -0.095621 18 0.060181 -0.239284 0.052157 19 -0.449715 0.488214 0.103324 20 -0.025876 -0.086763 0.019083 21 0.231759 -0.039343 -0.045827 22 0.233333 -0.237985 -0.402213 23 0.140743 -0.154863 -0.041267 24 -0.068131 -0.075310 0.265988 25 0.028064 -0.100160 0.075494 26 -0.043442 0.085922 -0.052737 27 -0.075694 0.026403 0.012891 28 -0.012993 0.016577 0.064460 29 0.073690 0.034705 0.008381 30 -0.015075 0.171490 0.115672 31 0.047686 -0.091140 -0.038178 32 0.017579 0.001948 -0.051010 33 -0.047960 -0.089424 0.124254 34 -0.016368 0.100268 0.202402 35 -0.001997 -0.011628 -0.061898 36 0.020176 0.067480 0.151577 37 -0.024682 -0.093987 -0.028038 38 -0.005800 0.079514 -0.107537 39 0.075868 0.046112 -0.099307 40 0.030374 0.146152 0.047822 41 -0.083234 -0.013541 -0.107083 42 0.011581 -0.044966 -0.185177 43 0.069410 0.058547 -0.098932 44 0.013714 -0.064255 -0.095732 45 -0.068974 0.050273 -0.070440 46 -0.169273 -0.186160 -0.106537 47 0.016560 0.150834 -0.080592 48 -0.097373 0.188473 -0.050519 49 -0.073970 -0.089775 0.925253 50 -0.034548 -0.046062 0.385441 51 0.021583 -0.047031 0.344428 52 0.080024 -0.089400 0.923801 53 0.034698 -0.065294 0.497463 54 -0.030621 -0.068494 0.508858 55 -0.046194 0.097084 0.557635 56 -0.021871 0.041756 0.235960 57 0.066411 0.067110 0.589667 58 -0.063944 0.067746 0.556920 59 0.022710 0.037316 0.202627 60 0.052429 0.098153 0.528709 61 0.056955 0.023210 0.011347 62 0.075438 -0.075124 -0.056883 63 0.019908 0.007283 -0.080964 64 -0.022192 0.001268 -0.081707 65 -0.062143 -0.067563 -0.065037 66 -0.045152 0.013720 0.012927 67 -0.036216 0.012013 -0.211228 68 -0.091282 0.028438 -0.265813 69 -0.058073 -0.017825 -0.174180 70 0.063189 -0.011872 -0.180523 71 0.094548 0.034716 -0.260753 72 0.032875 0.021301 -0.222074 73 -0.012341 0.005183 0.041315 74 -0.013331 0.011278 0.027088 75 0.005125 0.005546 0.066632 76 0.002960 0.005844 0.068753 77 0.013477 0.008946 0.022603 78 0.014710 0.003748 0.035732 79 0.010317 0.000227 0.088647 80 0.016723 -0.001926 0.062555 81 0.004916 0.004611 0.042667 82 -0.006185 0.005352 0.048016 83 -0.014090 -0.002750 0.065069 84 -0.007967 -0.003264 0.097683 85 0.005049 0.043254 0.061525 86 -0.001637 0.042540 0.061645 87 -0.015820 0.037720 0.048308 88 -0.013635 0.043322 0.049840 89 0.008639 0.042337 0.050214 90 0.012218 0.031497 0.046836 91 -0.013603 -0.016368 -0.131764 92 -0.006721 -0.020954 -0.131904 93 0.007876 -0.017030 -0.128498 94 0.015800 -0.023622 -0.141586 95 0.004826 -0.024387 -0.148942 96 -0.009563 -0.022751 -0.146808 97 0.003465 0.022859 0.172534 98 0.003596 0.020360 0.170506 99 -0.001025 0.021563 0.167263 100 0.000596 0.021279 0.166343 101 -0.001820 0.020289 0.171860 102 -0.002571 0.022664 0.173169 103 0.000093 -0.019270 0.025253 104 -0.000962 -0.019686 0.028271 105 -0.002031 -0.018491 0.029559 106 0.000568 -0.018256 0.028962 107 0.002312 -0.018473 0.027295 108 0.001578 -0.018367 0.026098 109 0.000118 -0.167381 -0.175848 110 -0.000580 -0.166196 -0.176209 111 -0.002278 -0.168454 -0.173343 112 -0.001960 -0.166055 -0.173866 113 0.001095 -0.166123 -0.175162 114 0.001619 -0.168247 -0.173584 115 -0.001029 0.068288 -0.204038 116 0.000012 0.067998 -0.203712 117 0.001838 0.068677 -0.204868 118 0.000586 0.066802 -0.208036 119 -0.001109 0.066307 -0.207879 120 -0.002465 0.068186 -0.205032 121 -0.000173 0.066500 -0.341224 122 0.000012 0.066689 -0.338911 123 -0.000555 0.067158 -0.336357 124 -0.000456 0.067638 -0.335963 125 0.000629 0.065964 -0.349592 126 0.000668 0.065087 -0.350991 127 -0.000017 -0.029778 -0.204677 128 0.000031 -0.030136 -0.207194 129 -0.000037 -0.030768 -0.209697 130 -0.000121 -0.030714 -0.209385 131 0.000072 -0.028790 -0.196372 132 0.000022 -0.028686 -0.195667 133 -0.222291 0.329730 0.207209 134 0.038270 -0.923683 0.210961 ---------------------------------------- Tot 0.461437 0.207684 0.024046 ---------------------------------------- Max 0.925253 Res 0.162071 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.923683 constrained Stress-tensor-Voigt (kbar): -17.92 -18.57 -7.66 0.10 -0.59 -0.10 (Free)E + p*V (eV/cell) -118041.4437 Target enthalpy (eV/cell) -118090.1405 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.762 1.812 -0.020 1.738 1.745 1.739 -0.096 -0.083 -0.101 0.006 0.005 0.003 0.006 0.008 2 6.746 1.813 -0.018 1.728 1.750 1.718 -0.094 -0.085 -0.094 0.007 0.005 0.004 0.006 0.008 3 6.783 1.859 -0.036 1.672 1.869 1.682 -0.079 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 4 6.781 1.861 -0.036 1.673 1.861 1.683 -0.079 -0.136 -0.077 0.006 0.007 0.006 0.006 0.006 5 6.766 1.810 -0.020 1.728 1.745 1.753 -0.103 -0.082 -0.093 0.008 0.007 0.003 0.003 0.006 6 6.767 1.880 -0.042 1.671 1.799 1.704 -0.072 -0.124 -0.083 0.006 0.007 0.008 0.008 0.006 7 6.787 1.843 -0.030 1.694 1.920 1.636 -0.082 -0.147 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.755 1.815 -0.020 1.732 1.747 1.727 -0.093 -0.084 -0.099 0.007 0.005 0.004 0.006 0.008 9 6.774 1.818 -0.023 1.740 1.749 1.749 -0.097 -0.085 -0.106 0.007 0.005 0.004 0.006 0.008 10 6.794 1.841 -0.030 1.692 1.927 1.642 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.006 11 6.764 1.880 -0.041 1.673 1.800 1.701 -0.073 -0.125 -0.084 0.005 0.007 0.007 0.007 0.006 12 6.755 1.806 -0.016 1.716 1.746 1.752 -0.099 -0.083 -0.093 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.763 1.716 1.757 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.821 1.858 -0.044 1.780 1.736 1.772 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.793 1.858 -0.040 1.760 1.741 1.746 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.793 1.858 -0.040 1.758 1.745 1.742 -0.100 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 29 6.818 1.857 -0.044 1.781 1.733 1.770 -0.108 -0.100 -0.106 0.006 0.007 0.006 0.008 0.007 30 6.787 1.857 -0.038 1.761 1.717 1.760 -0.100 -0.101 -0.101 0.006 0.006 0.006 0.007 0.006 31 6.825 1.860 -0.046 1.778 1.732 1.782 -0.109 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 32 6.823 1.860 -0.046 1.777 1.730 1.782 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.788 1.860 -0.039 1.737 1.761 1.736 -0.096 -0.108 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.814 1.860 -0.044 1.768 1.734 1.774 -0.105 -0.099 -0.107 0.007 0.007 0.005 0.007 0.006 35 6.817 1.861 -0.045 1.772 1.732 1.776 -0.107 -0.098 -0.108 0.007 0.008 0.005 0.007 0.006 36 6.794 1.858 -0.040 1.742 1.762 1.743 -0.097 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.761 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.826 1.854 -0.042 1.773 1.755 1.768 -0.106 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 51 6.827 1.854 -0.042 1.773 1.755 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.808 1.855 -0.040 1.761 1.750 1.757 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.824 1.854 -0.042 1.772 1.752 1.769 -0.106 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 54 6.824 1.854 -0.042 1.772 1.752 1.768 -0.106 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 55 6.824 1.855 -0.042 1.766 1.754 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.763 1.757 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.824 1.855 -0.042 1.766 1.754 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 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 82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.176 0.396 0.193 1.971 1.984 1.975 1.983 1.975 0.008 0.005 0.009 0.006 0.008 0.212 0.229 0.223 14 11.166 0.295 0.301 1.981 1.968 1.970 1.981 1.969 0.005 0.007 0.008 0.006 0.003 0.225 0.235 0.210 15 11.193 0.368 0.220 1.975 1.982 1.975 1.982 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.189 0.368 0.220 1.974 1.982 1.975 1.982 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.234 0.220 17 11.169 0.306 0.296 1.980 1.969 1.970 1.981 1.970 0.006 0.007 0.008 0.006 0.003 0.225 0.235 0.208 18 11.175 0.390 0.197 1.971 1.983 1.975 1.982 1.975 0.007 0.005 0.008 0.006 0.008 0.213 0.230 0.224 19 11.168 0.296 0.307 1.973 1.977 1.966 1.971 1.978 0.004 0.007 0.008 0.007 0.005 0.218 0.232 0.219 20 11.173 0.301 0.306 1.973 1.977 1.967 1.970 1.978 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.220 21 11.210 0.359 0.234 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.234 22 11.172 0.323 0.288 1.971 1.978 1.970 1.970 1.978 0.004 0.006 0.009 0.007 0.005 0.209 0.233 0.218 23 11.166 0.320 0.290 1.972 1.978 1.968 1.971 1.978 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.216 24 11.212 0.353 0.236 1.974 1.979 1.976 1.981 1.974 0.006 0.005 0.007 0.003 0.005 0.243 0.236 0.235 37 11.231 0.437 0.184 1.978 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.234 0.227 0.230 38 11.186 0.365 0.218 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.229 39 11.184 0.360 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.230 40 11.234 0.440 0.182 1.978 1.980 1.976 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.235 0.227 0.230 41 11.189 0.371 0.216 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 42 11.191 0.369 0.218 1.978 1.979 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.229 43 11.188 0.372 0.215 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.229 0.228 0.229 44 11.188 0.341 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.235 0.235 45 11.188 0.338 0.239 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.235 46 11.187 0.369 0.216 1.977 1.978 1.974 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.229 0.228 0.230 47 11.215 0.387 0.213 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.233 0.234 48 11.212 0.384 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.006 0.005 0.005 0.232 0.233 0.234 61 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.232 0.231 63 11.162 0.320 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 64 11.163 0.320 0.241 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.233 0.231 66 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.230 70 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 72 11.170 0.338 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 94 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 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 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.064 0.490 0.036 0.203 0.245 0.206 0.117 0.074 0.113 0.146 0.113 0.067 0.109 0.146 134 2.094 0.514 0.034 0.201 0.245 0.208 0.116 0.075 0.121 0.148 0.114 0.068 0.106 0.144 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 352 MB siesta: ============================== Begin CG move = 37 ============================== outcoor: Atomic coordinates (fractional): 0.46377313 0.42239242 0.38201454 1 1 O 0.50313299 0.92327140 0.38187892 1 2 O 0.99287367 0.17164666 0.38081520 1 3 O 0.97504435 0.67114282 0.38056897 1 4 O 0.64815061 0.15048144 0.38160477 1 5 O 0.64965520 0.66286565 0.38211883 1 6 O 0.81477578 0.41325147 0.38025101 1 7 O 0.80006287 0.93000913 0.38125253 1 8 O 0.16834286 0.43165822 0.38168079 1 9 O 0.15414362 0.91263342 0.37998731 1 10 O 0.31949747 0.16296138 0.38258696 1 11 O 0.32067313 0.65036828 0.38173282 1 12 O 0.64911875 0.32973041 0.37166745 2 13 Zn 0.65746258 0.80932069 0.36306047 2 14 Zn 0.98484911 0.33730048 0.37000491 2 15 Zn 0.98373409 0.83685495 0.37001010 2 16 Zn 0.30446907 0.30895275 0.36307342 2 17 Zn 0.31951069 0.82940299 0.37154561 2 18 Zn 0.45954715 0.08861349 0.36124253 2 19 Zn 0.50964756 0.58796450 0.36128792 2 20 Zn 0.15173143 0.07892898 0.36980730 2 21 Zn 0.12235163 0.59917376 0.36172407 2 22 Zn 0.84735589 0.09834523 0.36157342 2 23 Zn 0.81658046 0.57876936 0.36870601 2 24 Zn 0.64590450 0.33009650 0.32760649 1 25 O 0.65152926 0.82883711 0.32258346 1 26 O 0.98694379 0.33105772 0.32578968 1 27 O 0.98227744 0.83111741 0.32567600 1 28 O 0.31690317 0.32893207 0.32266450 1 29 O 0.32324901 0.82925070 0.32753922 1 30 O 0.48554526 0.08230363 0.32138871 1 31 O 0.48346125 0.58162811 0.32135745 1 32 O 0.15347182 0.08098980 0.32432151 1 33 O 0.15199390 0.58314093 0.32158525 1 34 O 0.81741764 0.08365047 0.32159956 1 35 O 0.81613624 0.58085135 0.32400643 1 36 O 0.81718989 0.41200653 0.31129697 2 37 Zn 0.82007624 0.91269453 0.30911927 2 38 Zn 0.14844775 0.41268304 0.30908112 2 39 Zn 0.15192697 0.91195470 0.31132231 2 40 Zn 0.48614257 0.41161015 0.30928409 2 41 Zn 0.48275511 0.91189987 0.30927499 2 42 Zn 0.65142862 0.17147924 0.30809262 2 43 Zn 0.65493733 0.66183881 0.30729071 2 44 Zn 0.31386369 0.16184247 0.30730141 2 45 Zn 0.31777514 0.67149010 0.30809154 2 46 Zn 0.99165299 0.16658679 0.30888321 2 47 Zn 0.97924167 0.66697062 0.30883237 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31873887 0.50226147 0.39248754 4 133 Al 0.65051785 0.00312512 0.39216447 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 38 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.1932 D Electric field for dipole correction = 0.000000 0.000000 0.001159 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2023 -118090.1872 -118090.1872 0.0208 -4.2179 Dipole moment in unit cell = 0.0000 -0.0000 -5.8018 D Electric field for dipole correction = 0.000000 0.000000 0.001604 Ry/Bohr/e siesta: 2 -118090.2213 -118090.1655 -118090.1655 0.0239 -4.1690 Dipole moment in unit cell = 0.0000 -0.0000 -5.0501 D Electric field for dipole correction = 0.000000 0.000000 0.001396 Ry/Bohr/e siesta: 3 -118090.1926 -118090.1819 -118090.1819 0.0092 -4.2093 Dipole moment in unit cell = 0.0000 -0.0000 -4.7624 D Electric field for dipole correction = 0.000000 0.000000 0.001316 Ry/Bohr/e siesta: 4 -118090.1904 -118090.1841 -118090.1841 0.0044 -4.2331 Dipole moment in unit cell = 0.0000 -0.0000 -4.5655 D Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e siesta: 5 -118090.1916 -118090.1852 -118090.1852 0.0032 -4.2385 Dipole moment in unit cell = 0.0000 -0.0000 -4.5554 D Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e siesta: 6 -118090.1905 -118090.1869 -118090.1869 0.0012 -4.2351 Dipole moment in unit cell = 0.0000 -0.0000 -4.5666 D Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e siesta: 7 -118090.1905 -118090.1870 -118090.1870 0.0011 -4.2315 Dipole moment in unit cell = 0.0000 -0.0000 -4.5700 D Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e siesta: 8 -118090.1903 -118090.1882 -118090.1882 0.0007 -4.2326 Dipole moment in unit cell = 0.0000 -0.0000 -4.5719 D Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e siesta: 9 -118090.1902 -118090.1884 -118090.1884 0.0005 -4.2327 Dipole moment in unit cell = 0.0000 -0.0000 -4.5773 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e siesta: 10 -118090.1901 -118090.1891 -118090.1891 0.0002 -4.2333 Dipole moment in unit cell = 0.0000 -0.0000 -4.5769 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e siesta: E_KS(eV) = -118090.1895 siesta: Atomic forces (eV/Ang): 1 0.071756 -0.041098 -0.047284 2 0.217151 0.057088 0.051273 3 0.004998 0.065475 0.018574 4 -0.039889 0.064470 0.017313 5 0.053391 0.059845 -0.038355 6 0.054585 -0.130055 0.031307 7 -0.072030 -0.041328 -0.008452 8 -0.178502 0.137711 0.029988 9 -0.005541 -0.076049 -0.006976 10 0.009931 -0.047278 0.082342 11 0.015812 -0.054291 -0.150262 12 -0.029819 -0.073152 -0.006020 13 0.072754 -0.066701 -0.008507 14 0.232917 0.094033 -0.089868 15 -0.075530 0.014752 -0.015655 16 0.018065 0.031298 -0.055303 17 0.169413 0.033620 -0.011929 18 -0.061374 -0.094867 0.008304 19 -0.178134 0.050566 0.108594 20 -0.004775 -0.022447 0.031781 21 0.102624 -0.036699 0.056789 22 -0.030358 -0.100430 -0.118326 23 0.054985 -0.025242 -0.028982 24 0.021538 -0.012777 0.211893 25 0.034954 -0.065414 -0.017451 26 -0.016511 0.038206 -0.006915 27 -0.032755 0.026814 0.022567 28 0.006938 0.044485 0.027375 29 0.012136 0.015094 0.008137 30 -0.015067 0.049888 -0.000793 31 -0.007673 -0.060694 -0.061860 32 0.017924 -0.004094 -0.028886 33 -0.000311 -0.054377 0.056995 34 -0.031052 0.029111 0.069594 35 0.029685 -0.002379 -0.014902 36 0.009562 0.013938 0.040902 37 -0.017992 -0.010948 0.002648 38 -0.006914 0.029510 -0.039275 39 0.040546 0.030921 -0.058054 40 0.006614 0.064889 0.033571 41 -0.045518 -0.013080 -0.065824 42 0.008338 -0.028054 -0.083426 43 0.021240 0.044223 -0.031727 44 0.022391 0.009717 -0.024135 45 -0.033137 0.027422 -0.004905 46 -0.054574 -0.037065 -0.042075 47 0.142002 0.119993 -0.046256 48 -0.085700 0.143495 -0.026029 49 -0.085038 -0.094357 0.925924 50 -0.040219 -0.036176 0.330370 51 0.031592 -0.036942 0.320297 52 0.090920 -0.087489 0.932902 53 0.037552 -0.066999 0.470449 54 -0.036146 -0.058685 0.471710 55 -0.047747 0.099706 0.533395 56 -0.028887 0.039569 0.200638 57 0.051207 0.053390 0.560568 58 -0.046894 0.046135 0.551802 59 0.029040 0.038111 0.187601 60 0.047001 0.098599 0.499040 61 0.062568 0.013128 -0.004437 62 0.076093 -0.075796 -0.050998 63 0.016761 0.001653 -0.090787 64 -0.012045 0.000192 -0.087372 65 -0.066751 -0.078527 -0.060798 66 -0.055829 0.012605 -0.007256 67 -0.036386 0.013518 -0.216770 68 -0.103160 0.042013 -0.269445 69 -0.064354 -0.018139 -0.162494 70 0.068690 -0.010718 -0.162860 71 0.102118 0.045386 -0.269018 72 0.039220 0.019099 -0.219054 73 -0.014547 0.006295 0.040889 74 -0.013710 0.011495 0.024787 75 0.005716 0.006728 0.070158 76 0.000849 0.005658 0.071253 77 0.014619 0.011627 0.021704 78 0.017322 0.002820 0.036172 79 0.010640 -0.000180 0.091468 80 0.018790 -0.003646 0.062426 81 0.006546 0.004230 0.043306 82 -0.006814 0.004723 0.045330 83 -0.015791 -0.004215 0.065505 84 -0.009442 -0.002956 0.097426 85 0.004870 0.042711 0.061513 86 -0.002413 0.043424 0.062573 87 -0.017102 0.036999 0.046740 88 -0.014405 0.043939 0.047522 89 0.010117 0.042375 0.048080 90 0.013774 0.031815 0.047085 91 -0.014534 -0.015752 -0.132614 92 -0.007852 -0.021445 -0.130367 93 0.008147 -0.015927 -0.127774 94 0.016618 -0.024117 -0.140884 95 0.005474 -0.024458 -0.149957 96 -0.009271 -0.024215 -0.147498 97 0.003711 0.023058 0.173069 98 0.003766 0.020175 0.170642 99 -0.000958 0.021657 0.167194 100 0.000767 0.020956 0.165885 101 -0.002150 0.020317 0.172087 102 -0.002909 0.022513 0.173149 103 0.000019 -0.019514 0.025266 104 -0.001108 -0.019551 0.027938 105 -0.002144 -0.018567 0.030093 106 0.000477 -0.017954 0.029188 107 0.002531 -0.018670 0.027610 108 0.001853 -0.018192 0.025916 109 0.000246 -0.167441 -0.176109 110 -0.000523 -0.165866 -0.176340 111 -0.002525 -0.168650 -0.173334 112 -0.002197 -0.165775 -0.173858 113 0.001217 -0.166342 -0.175130 114 0.001799 -0.168070 -0.173403 115 -0.001138 0.068179 -0.204046 116 -0.000059 0.067944 -0.203490 117 0.002056 0.068598 -0.204952 118 0.000812 0.066805 -0.208014 119 -0.001218 0.066269 -0.208128 120 -0.002625 0.068187 -0.205077 121 -0.000223 0.066560 -0.341121 122 0.000000 0.066679 -0.338847 123 -0.000606 0.067210 -0.336316 124 -0.000503 0.067611 -0.335949 125 0.000713 0.066003 -0.349484 126 0.000742 0.065073 -0.350978 127 -0.000022 -0.029775 -0.204729 128 0.000032 -0.030126 -0.207251 129 -0.000042 -0.030784 -0.209752 130 -0.000129 -0.030725 -0.209443 131 0.000081 -0.028802 -0.196419 132 0.000029 -0.028687 -0.195732 133 -0.078944 0.131952 0.057142 134 0.065233 -0.232397 0.084781 ---------------------------------------- Tot 0.452071 -0.144894 0.081822 ---------------------------------------- Max 0.932902 Res 0.129969 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.232917 constrained Stress-tensor-Voigt (kbar): -17.81 -18.25 -7.82 0.04 -0.62 -0.05 (Free)E + p*V (eV/cell) -118041.7944 Target enthalpy (eV/cell) -118090.1895 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.755 1.812 -0.018 1.736 1.742 1.732 -0.095 -0.083 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.754 1.812 -0.019 1.735 1.747 1.728 -0.095 -0.085 -0.098 0.006 0.005 0.004 0.006 0.008 3 6.781 1.859 -0.036 1.669 1.869 1.683 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 4 6.781 1.860 -0.036 1.670 1.867 1.682 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.760 1.808 -0.018 1.721 1.744 1.754 -0.100 -0.083 -0.093 0.008 0.007 0.003 0.003 0.006 6 6.766 1.880 -0.042 1.669 1.800 1.704 -0.072 -0.125 -0.083 0.006 0.007 0.007 0.008 0.006 7 6.789 1.842 -0.030 1.695 1.922 1.635 -0.082 -0.147 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.762 1.816 -0.021 1.738 1.745 1.735 -0.095 -0.084 -0.101 0.007 0.005 0.004 0.006 0.008 9 6.769 1.817 -0.022 1.740 1.745 1.744 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.793 1.840 -0.030 1.693 1.929 1.639 -0.082 -0.149 -0.075 0.007 0.006 0.003 0.006 0.006 11 6.763 1.881 -0.042 1.673 1.796 1.701 -0.073 -0.125 -0.083 0.005 0.007 0.007 0.008 0.006 12 6.757 1.807 -0.017 1.717 1.745 1.755 -0.099 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.782 1.858 -0.038 1.762 1.713 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.781 1.734 1.772 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.791 1.858 -0.040 1.758 1.743 1.742 -0.101 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.792 1.858 -0.040 1.756 1.746 1.741 -0.100 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.782 1.732 1.771 -0.108 -0.100 -0.106 0.006 0.007 0.006 0.008 0.007 30 6.783 1.857 -0.038 1.761 1.714 1.759 -0.100 -0.100 -0.101 0.006 0.006 0.006 0.007 0.006 31 6.823 1.860 -0.046 1.777 1.730 1.782 -0.108 -0.098 -0.109 0.007 0.008 0.006 0.008 0.007 32 6.823 1.860 -0.046 1.777 1.730 1.781 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.791 1.859 -0.040 1.742 1.761 1.738 -0.097 -0.108 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.818 1.860 -0.045 1.770 1.735 1.776 -0.106 -0.099 -0.108 0.007 0.008 0.005 0.007 0.007 35 6.818 1.860 -0.045 1.772 1.734 1.776 -0.107 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 36 6.795 1.858 -0.040 1.745 1.762 1.742 -0.098 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.751 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.827 1.854 -0.042 1.773 1.755 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.827 1.854 -0.042 1.773 1.756 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.825 1.854 -0.042 1.772 1.752 1.769 -0.106 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 54 6.825 1.854 -0.042 1.772 1.752 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.824 1.855 -0.043 1.767 1.754 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.763 1.757 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.763 1.757 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 60 6.824 1.855 -0.043 1.767 1.754 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 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 82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.176 0.394 0.194 1.971 1.984 1.975 1.983 1.975 0.008 0.005 0.009 0.006 0.008 0.212 0.229 0.224 14 11.168 0.301 0.298 1.981 1.969 1.970 1.981 1.969 0.006 0.007 0.008 0.006 0.003 0.226 0.235 0.209 15 11.193 0.370 0.219 1.974 1.982 1.975 1.982 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.190 0.369 0.219 1.974 1.982 1.975 1.982 1.971 0.007 0.005 0.008 0.005 0.007 0.234 0.234 0.220 17 11.171 0.305 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.235 0.209 18 11.174 0.390 0.196 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.213 0.230 0.224 19 11.171 0.301 0.304 1.974 1.977 1.966 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.232 0.220 20 11.174 0.301 0.306 1.973 1.977 1.967 1.971 1.978 0.004 0.007 0.009 0.007 0.005 0.217 0.233 0.220 21 11.210 0.353 0.236 1.973 1.980 1.975 1.981 1.973 0.006 0.005 0.007 0.003 0.005 0.242 0.236 0.235 22 11.170 0.324 0.286 1.972 1.979 1.970 1.971 1.978 0.004 0.006 0.009 0.007 0.005 0.209 0.232 0.218 23 11.168 0.323 0.287 1.972 1.979 1.969 1.971 1.978 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.217 24 11.208 0.348 0.237 1.974 1.979 1.976 1.980 1.974 0.006 0.005 0.007 0.003 0.005 0.243 0.237 0.236 37 11.234 0.441 0.183 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.234 0.227 0.231 38 11.184 0.364 0.219 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.230 39 11.184 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 40 11.236 0.443 0.181 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.231 41 11.190 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 42 11.191 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 43 11.189 0.373 0.215 1.977 1.978 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.228 0.230 44 11.187 0.341 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.234 0.234 45 11.189 0.340 0.237 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.235 0.235 46 11.188 0.370 0.217 1.977 1.978 1.974 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.229 0.228 0.230 47 11.213 0.385 0.213 1.977 1.980 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.233 0.234 48 11.210 0.383 0.214 1.977 1.980 1.975 1.980 1.978 0.005 0.005 0.006 0.005 0.005 0.232 0.232 0.233 61 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.232 0.231 63 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 64 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.233 0.231 66 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 70 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 71 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 94 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 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 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.072 0.501 0.035 0.207 0.244 0.208 0.115 0.073 0.113 0.145 0.111 0.068 0.108 0.144 134 2.081 0.507 0.035 0.204 0.245 0.208 0.116 0.073 0.116 0.146 0.112 0.068 0.107 0.144 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 13. Mean atomic displacement = 0.0147 * Maximum dynamic memory allocated = 354 MB siesta: ============================== Begin CG move = 38 ============================== outcoor: Atomic coordinates (fractional): 0.46319130 0.42199148 0.38180983 1 1 O 0.50406764 0.92289818 0.38179193 1 2 O 0.99193974 0.17180047 0.38098928 1 3 O 0.97533903 0.67100702 0.38090012 1 4 O 0.64856753 0.15080538 0.38132841 1 5 O 0.64974482 0.66255492 0.38222309 1 6 O 0.81396671 0.41297424 0.38046431 1 7 O 0.79941470 0.93007901 0.38121923 1 8 O 0.16817519 0.43107646 0.38152083 1 9 O 0.15404764 0.91253686 0.38042936 1 10 O 0.32057888 0.16204723 0.38241517 1 11 O 0.32009362 0.64992037 0.38174893 1 12 O 0.64948803 0.32954504 0.37152954 2 13 Zn 0.66023391 0.80950106 0.36297810 2 14 Zn 0.98384828 0.33722335 0.36998322 2 15 Zn 0.98462029 0.83656377 0.37003436 2 16 Zn 0.30494202 0.30842667 0.36313300 2 17 Zn 0.31835259 0.82922450 0.37140272 2 18 Zn 0.45897874 0.08688754 0.36130543 2 19 Zn 0.50962186 0.58819011 0.36136520 2 20 Zn 0.15195060 0.07885501 0.37044896 2 21 Zn 0.12129473 0.59873594 0.36165334 2 22 Zn 0.84735007 0.09881289 0.36144784 2 23 Zn 0.81693262 0.57881564 0.36927205 2 24 Zn 0.64646474 0.32996045 0.32743303 1 25 O 0.65167524 0.82899161 0.32265845 1 26 O 0.98678531 0.33150448 0.32593955 1 27 O 0.98247267 0.83180578 0.32580665 1 28 O 0.31651685 0.32897120 0.32273259 1 29 O 0.32288015 0.82929783 0.32738178 1 30 O 0.48522557 0.08206721 0.32120783 1 31 O 0.48381218 0.58163383 0.32137168 1 32 O 0.15378853 0.08058841 0.32446391 1 33 O 0.15121347 0.58351918 0.32160083 1 34 O 0.81819741 0.08409417 0.32154776 1 35 O 0.81626416 0.58084518 0.32406116 1 36 O 0.81723081 0.41218855 0.31126637 2 37 Zn 0.82009110 0.91295488 0.30913008 2 38 Zn 0.14845748 0.41301491 0.30904635 2 39 Zn 0.15182335 0.91230521 0.31128534 2 40 Zn 0.48568275 0.41153833 0.30923727 2 41 Zn 0.48294439 0.91173636 0.30922417 2 42 Zn 0.65150718 0.17164969 0.30811760 2 43 Zn 0.65541128 0.66205900 0.30729683 2 44 Zn 0.31338905 0.16203846 0.30733067 2 45 Zn 0.31770195 0.67135707 0.30811767 2 46 Zn 0.99377683 0.16808117 0.30886513 2 47 Zn 0.97796469 0.66867976 0.30879852 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31800753 0.50267831 0.39231041 4 133 Al 0.65124132 0.00262233 0.39199175 4 134 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 -4.7048 D Electric field for dipole correction = 0.000000 0.000000 0.001300 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2173 -118090.2114 -118090.2114 0.0215 -4.2380 Dipole moment in unit cell = 0.0000 -0.0000 -4.3277 D Electric field for dipole correction = 0.000000 0.000000 0.001196 Ry/Bohr/e siesta: 2 -118090.2305 -118090.2085 -118090.2085 0.0114 -4.2210 Dipole moment in unit cell = 0.0000 -0.0000 -4.4632 D Electric field for dipole correction = 0.000000 0.000000 0.001234 Ry/Bohr/e siesta: 3 -118090.2181 -118090.2119 -118090.2119 0.0073 -4.2279 Dipole moment in unit cell = 0.0000 -0.0000 -4.6298 D Electric field for dipole correction = 0.000000 0.000000 0.001280 Ry/Bohr/e siesta: 4 -118090.2139 -118090.2106 -118090.2106 0.0020 -4.2328 Dipole moment in unit cell = 0.0000 -0.0000 -4.6385 D Electric field for dipole correction = 0.000000 0.000000 0.001282 Ry/Bohr/e siesta: 5 -118090.2138 -118090.2105 -118090.2105 0.0020 -4.2338 Dipole moment in unit cell = 0.0000 -0.0000 -4.5957 D Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e siesta: 6 -118090.2135 -118090.2117 -118090.2117 0.0009 -4.2341 Dipole moment in unit cell = 0.0000 -0.0000 -4.6061 D Electric field for dipole correction = 0.000000 0.000000 0.001273 Ry/Bohr/e siesta: 7 -118090.2134 -118090.2119 -118090.2119 0.0008 -4.2353 Dipole moment in unit cell = 0.0000 -0.0000 -4.6210 D Electric field for dipole correction = 0.000000 0.000000 0.001277 Ry/Bohr/e siesta: 8 -118090.2133 -118090.2121 -118090.2121 0.0003 -4.2323 Dipole moment in unit cell = 0.0000 -0.0000 -4.6121 D Electric field for dipole correction = 0.000000 0.000000 0.001275 Ry/Bohr/e siesta: E_KS(eV) = -118090.2129 siesta: Atomic forces (eV/Ang): 1 0.017798 0.033035 -0.004187 2 0.100347 -0.002060 0.029797 3 0.105106 0.013991 0.018337 4 -0.003801 0.122516 0.002032 5 0.043038 -0.173201 -0.000182 6 0.032474 0.030944 -0.023661 7 0.013718 0.012788 -0.016301 8 0.188471 0.005053 -0.032473 9 -0.030629 -0.051319 0.001646 10 0.017136 -0.049445 0.049512 11 -0.111844 0.054324 0.016758 12 -0.021071 0.166648 -0.077169 13 -0.039834 -0.073269 -0.004678 14 0.128607 -0.133391 0.021041 15 0.040939 0.036263 0.015270 16 -0.105729 0.053918 -0.038167 17 0.176907 0.097519 -0.025365 18 0.112239 -0.102929 0.009217 19 -0.045055 0.203887 -0.152387 20 0.012826 -0.065291 -0.037243 21 -0.047664 0.017047 -0.089102 22 -0.007728 -0.102737 -0.098385 23 0.044583 -0.055398 0.006545 24 -0.043740 -0.073181 0.218966 25 -0.013758 -0.010797 0.008252 26 0.003300 0.029622 -0.078219 27 0.002774 0.054884 -0.020011 28 -0.020840 0.049379 0.047269 29 0.023852 0.021162 -0.024252 30 -0.016231 0.049099 0.066781 31 0.003910 -0.036694 0.052770 32 -0.007753 0.011694 -0.023050 33 -0.020250 -0.004989 0.090752 34 -0.033122 0.064897 0.014861 35 0.056300 0.017284 -0.078648 36 0.022594 0.048529 0.090327 37 -0.024043 -0.009887 0.004523 38 -0.006342 0.058197 -0.048695 39 0.019702 0.007003 -0.009991 40 0.020581 0.015473 0.004434 41 0.013769 -0.002616 -0.011031 42 -0.008217 0.010741 -0.054295 43 0.020789 -0.054834 -0.032389 44 0.024183 -0.047043 -0.011084 45 -0.023451 -0.018878 -0.014806 46 -0.049226 -0.060553 -0.039593 47 -0.044355 0.139641 -0.010817 48 -0.122483 0.160514 -0.010670 49 -0.075731 -0.090583 0.914321 50 -0.035227 -0.048356 0.341829 51 0.030024 -0.039415 0.320127 52 0.081976 -0.088074 0.928559 53 0.029095 -0.064859 0.454992 54 -0.032015 -0.073473 0.445536 55 -0.044962 0.098562 0.516486 56 -0.024588 0.044739 0.203936 57 0.071096 0.068567 0.565169 58 -0.053804 0.063985 0.551490 59 0.015588 0.045314 0.188999 60 0.044054 0.092908 0.503034 61 0.053951 0.021914 0.011643 62 0.072805 -0.082318 -0.053215 63 0.022432 0.007475 -0.075578 64 -0.013024 0.001971 -0.083575 65 -0.061119 -0.077509 -0.068306 66 -0.052612 0.018465 -0.002674 67 -0.030714 0.005502 -0.222002 68 -0.098452 0.040000 -0.266663 69 -0.072619 -0.016722 -0.174121 70 0.069214 -0.004845 -0.178153 71 0.103363 0.034520 -0.262437 72 0.034524 0.020690 -0.224148 73 -0.011870 0.005443 0.041091 74 -0.012561 0.012049 0.025781 75 0.004540 0.005628 0.066934 76 0.001065 0.005811 0.071346 77 0.013614 0.010401 0.021228 78 0.015667 0.002642 0.039539 79 0.009407 0.001454 0.091468 80 0.017455 -0.004007 0.062592 81 0.007390 0.005088 0.044076 82 -0.006422 0.004279 0.046547 83 -0.015627 -0.002270 0.063366 84 -0.008412 -0.003304 0.096867 85 0.005023 0.042136 0.061140 86 -0.003285 0.043843 0.061122 87 -0.016123 0.036218 0.047984 88 -0.013203 0.044726 0.047782 89 0.008949 0.042483 0.050749 90 0.013456 0.032352 0.047038 91 -0.014188 -0.017101 -0.133792 92 -0.007322 -0.020757 -0.130898 93 0.006981 -0.016689 -0.127718 94 0.015970 -0.023785 -0.141244 95 0.006304 -0.025080 -0.149859 96 -0.009140 -0.022847 -0.146857 97 0.003494 0.023250 0.172626 98 0.003494 0.020044 0.171015 99 -0.000966 0.021859 0.167119 100 0.000953 0.020985 0.166364 101 -0.001916 0.020319 0.171626 102 -0.002820 0.022439 0.173177 103 0.000222 -0.019344 0.025203 104 -0.000976 -0.019740 0.027893 105 -0.002307 -0.018395 0.029827 106 0.000436 -0.018308 0.028813 107 0.002446 -0.018383 0.027844 108 0.001734 -0.018445 0.025876 109 0.000263 -0.167422 -0.175844 110 -0.000381 -0.166055 -0.176487 111 -0.002380 -0.168542 -0.173239 112 -0.002139 -0.165799 -0.174239 113 0.001056 -0.166224 -0.175112 114 0.001597 -0.168185 -0.173585 115 -0.001246 0.068019 -0.204155 116 -0.000079 0.068202 -0.203620 117 0.001971 0.068434 -0.204827 118 0.000692 0.066975 -0.207959 119 -0.001021 0.066041 -0.208117 120 -0.002479 0.068482 -0.205131 121 -0.000223 0.066685 -0.340696 122 -0.000022 0.066696 -0.338320 123 -0.000558 0.067338 -0.335860 124 -0.000443 0.067647 -0.335397 125 0.000668 0.066157 -0.349024 126 0.000719 0.065064 -0.350410 127 -0.000017 -0.029856 -0.205353 128 0.000021 -0.030235 -0.207863 129 -0.000039 -0.030856 -0.210380 130 -0.000120 -0.030821 -0.210052 131 0.000074 -0.028864 -0.197041 132 0.000030 -0.028784 -0.196346 133 -0.004314 -0.153129 0.091405 134 -0.152054 0.151875 0.155439 ---------------------------------------- Tot 0.283070 0.233832 0.068937 ---------------------------------------- Max 0.928559 Res 0.129353 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.218966 constrained Stress-tensor-Voigt (kbar): -18.01 -18.39 -7.80 0.04 -0.79 -0.03 (Free)E + p*V (eV/cell) -118041.4683 Target enthalpy (eV/cell) -118090.2129 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.753 1.812 -0.018 1.734 1.744 1.731 -0.095 -0.084 -0.098 0.006 0.005 0.003 0.006 0.008 2 6.755 1.813 -0.019 1.734 1.746 1.730 -0.096 -0.084 -0.098 0.006 0.005 0.004 0.006 0.008 3 6.781 1.859 -0.036 1.669 1.868 1.684 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 4 6.780 1.860 -0.036 1.670 1.864 1.683 -0.078 -0.136 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.756 1.807 -0.017 1.714 1.746 1.754 -0.098 -0.083 -0.093 0.008 0.007 0.003 0.003 0.006 6 6.766 1.880 -0.041 1.672 1.800 1.701 -0.073 -0.125 -0.082 0.006 0.007 0.007 0.008 0.006 7 6.790 1.842 -0.030 1.695 1.922 1.637 -0.082 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.771 1.818 -0.023 1.740 1.746 1.746 -0.096 -0.084 -0.105 0.007 0.005 0.004 0.007 0.008 9 6.770 1.817 -0.022 1.739 1.747 1.745 -0.096 -0.085 -0.105 0.007 0.005 0.004 0.006 0.008 10 6.794 1.841 -0.030 1.693 1.927 1.640 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.006 11 6.770 1.879 -0.041 1.675 1.803 1.703 -0.074 -0.126 -0.083 0.006 0.007 0.007 0.008 0.006 12 6.761 1.807 -0.018 1.724 1.744 1.754 -0.101 -0.083 -0.093 0.008 0.007 0.003 0.003 0.006 25 6.784 1.858 -0.038 1.762 1.715 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.821 1.858 -0.044 1.782 1.735 1.772 -0.109 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.040 1.759 1.742 1.745 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.793 1.858 -0.040 1.758 1.744 1.743 -0.100 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 29 6.819 1.857 -0.044 1.781 1.734 1.771 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.784 1.857 -0.038 1.762 1.714 1.759 -0.100 -0.100 -0.101 0.006 0.006 0.006 0.007 0.006 31 6.821 1.860 -0.045 1.775 1.731 1.780 -0.108 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.821 1.860 -0.045 1.776 1.730 1.781 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.789 1.860 -0.040 1.737 1.760 1.739 -0.096 -0.108 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.816 1.860 -0.044 1.770 1.733 1.777 -0.106 -0.099 -0.108 0.007 0.008 0.005 0.007 0.007 35 6.816 1.860 -0.044 1.770 1.732 1.776 -0.106 -0.098 -0.108 0.007 0.007 0.005 0.007 0.006 36 6.793 1.859 -0.040 1.741 1.762 1.741 -0.097 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.760 1.751 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.827 1.854 -0.042 1.773 1.755 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.827 1.854 -0.042 1.773 1.755 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.825 1.854 -0.042 1.772 1.752 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.825 1.854 -0.042 1.773 1.752 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.763 1.757 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 60 6.824 1.855 -0.042 1.767 1.754 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.174 0.392 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.213 0.229 0.223 14 11.166 0.299 0.298 1.981 1.969 1.969 1.981 1.969 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.209 15 11.192 0.368 0.220 1.974 1.982 1.975 1.982 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.190 0.369 0.220 1.974 1.982 1.975 1.982 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.234 0.220 17 11.166 0.303 0.295 1.981 1.969 1.970 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 18 11.176 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.007 0.005 0.008 0.006 0.008 0.213 0.230 0.223 19 11.169 0.299 0.305 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 20 11.173 0.303 0.304 1.973 1.977 1.967 1.970 1.978 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.220 21 11.209 0.356 0.235 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.007 0.003 0.006 0.241 0.234 0.234 22 11.170 0.324 0.287 1.972 1.979 1.969 1.971 1.978 0.004 0.007 0.009 0.007 0.005 0.209 0.232 0.218 23 11.167 0.323 0.287 1.972 1.979 1.969 1.971 1.978 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.217 24 11.209 0.350 0.237 1.973 1.979 1.975 1.981 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.236 0.235 37 11.232 0.438 0.183 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.231 38 11.185 0.364 0.219 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.230 40 11.234 0.439 0.183 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.231 41 11.190 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 42 11.189 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.229 43 11.189 0.373 0.215 1.977 1.978 1.974 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.229 0.228 0.230 44 11.189 0.342 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.234 0.235 45 11.190 0.340 0.238 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.235 46 11.189 0.372 0.215 1.977 1.978 1.974 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.229 0.228 0.230 47 11.215 0.388 0.213 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.233 0.234 48 11.212 0.385 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.233 0.234 61 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.232 0.231 63 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 66 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 72 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 94 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 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 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.070 0.498 0.035 0.205 0.245 0.208 0.115 0.073 0.114 0.146 0.112 0.068 0.107 0.144 134 2.076 0.503 0.035 0.204 0.244 0.207 0.117 0.074 0.114 0.146 0.112 0.068 0.107 0.145 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 355 MB siesta: ============================== Begin CG move = 39 ============================== outcoor: Atomic coordinates (fractional): 0.46320255 0.42199923 0.38181379 1 1 O 0.50404957 0.92290540 0.38179361 1 2 O 0.99195779 0.17179749 0.38098591 1 3 O 0.97533333 0.67100964 0.38089372 1 4 O 0.64855947 0.15079912 0.38133375 1 5 O 0.64974309 0.66256093 0.38222108 1 6 O 0.81398235 0.41297960 0.38046019 1 7 O 0.79942723 0.93007766 0.38121987 1 8 O 0.16817843 0.43108771 0.38152392 1 9 O 0.15404950 0.91253873 0.38042081 1 10 O 0.32055798 0.16206491 0.38241849 1 11 O 0.32010482 0.64992903 0.38174862 1 12 O 0.64948089 0.32954862 0.37153220 2 13 Zn 0.66018033 0.80949757 0.36297970 2 14 Zn 0.98386763 0.33722484 0.36998364 2 15 Zn 0.98460316 0.83656940 0.37003389 2 16 Zn 0.30493288 0.30843684 0.36313185 2 17 Zn 0.31837498 0.82922795 0.37140548 2 18 Zn 0.45898973 0.08692091 0.36130422 2 19 Zn 0.50962235 0.58818575 0.36136370 2 20 Zn 0.15194636 0.07885644 0.37043656 2 21 Zn 0.12131516 0.59874441 0.36165470 2 22 Zn 0.84735018 0.09880384 0.36145027 2 23 Zn 0.81692581 0.57881474 0.36926110 2 24 Zn 0.64645391 0.32996308 0.32743638 1 25 O 0.65167241 0.82898863 0.32265700 1 26 O 0.98678837 0.33149584 0.32593665 1 27 O 0.98246890 0.83179247 0.32580413 1 28 O 0.31652432 0.32897045 0.32273127 1 29 O 0.32288728 0.82929692 0.32738482 1 30 O 0.48523175 0.08207178 0.32121132 1 31 O 0.48380540 0.58163372 0.32137141 1 32 O 0.15378241 0.08059617 0.32446116 1 33 O 0.15122856 0.58351186 0.32160053 1 34 O 0.81818234 0.08408560 0.32154876 1 35 O 0.81626169 0.58084530 0.32406011 1 36 O 0.81723002 0.41218503 0.31126696 2 37 Zn 0.82009081 0.91294985 0.30912987 2 38 Zn 0.14845729 0.41300849 0.30904702 2 39 Zn 0.15182536 0.91229844 0.31128606 2 40 Zn 0.48569164 0.41153972 0.30923817 2 41 Zn 0.48294073 0.91173952 0.30922515 2 42 Zn 0.65150566 0.17164639 0.30811711 2 43 Zn 0.65540212 0.66205474 0.30729671 2 44 Zn 0.31339823 0.16203467 0.30733010 2 45 Zn 0.31770337 0.67135965 0.30811717 2 46 Zn 0.99373577 0.16805228 0.30886548 2 47 Zn 0.97798938 0.66864672 0.30879917 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31802167 0.50267026 0.39231384 4 133 Al 0.65122734 0.00263205 0.39199509 4 134 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 -4.6090 D Electric field for dipole correction = 0.000000 0.000000 0.001274 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2134 -118090.2128 -118090.2128 0.0005 -4.2311 Dipole moment in unit cell = 0.0000 -0.0000 -4.6207 D Electric field for dipole correction = 0.000000 0.000000 0.001277 Ry/Bohr/e siesta: E_KS(eV) = -118090.2132 siesta: Atomic forces (eV/Ang): 1 0.019781 0.031241 -0.005496 2 0.101204 -0.002602 0.029576 3 0.103308 0.014911 0.018695 4 -0.004559 0.122134 0.001428 5 0.043645 -0.167801 -0.001171 6 0.033576 0.028962 -0.022179 7 0.013110 0.012180 -0.016333 8 0.183957 0.005964 -0.032487 9 -0.031154 -0.051720 0.000631 10 0.015954 -0.049977 0.049539 11 -0.110241 0.052697 0.015323 12 -0.021087 0.162838 -0.076790 13 -0.038321 -0.073314 -0.005007 14 0.131922 -0.129791 0.020497 15 0.038796 0.035635 0.015102 16 -0.104138 0.053877 -0.037500 17 0.177025 0.096505 -0.025816 18 0.108737 -0.101498 0.011420 19 -0.046720 0.200993 -0.147502 20 0.012466 -0.065041 -0.036096 21 -0.044563 0.016642 -0.091879 22 -0.007467 -0.102965 -0.097621 23 0.044818 -0.055211 0.006657 24 -0.042392 -0.072752 0.218377 25 -0.012451 -0.010794 0.006889 26 0.003410 0.029433 -0.078089 27 0.002132 0.055526 -0.020301 28 -0.020266 0.049203 0.045577 29 0.023111 0.021710 -0.024102 30 -0.016534 0.049017 0.063901 31 0.003335 -0.037804 0.050041 32 -0.007295 0.012044 -0.024359 33 -0.020205 -0.006758 0.089256 34 -0.033634 0.064523 0.014635 35 0.056454 0.016350 -0.078710 36 0.022741 0.048222 0.088436 37 -0.023877 -0.010078 0.004911 38 -0.006002 0.057613 -0.048022 39 0.019975 0.006461 -0.010116 40 0.020042 0.016161 0.005460 41 0.013105 -0.003048 -0.011620 42 -0.008181 0.010516 -0.053964 43 0.020784 -0.053068 -0.032321 44 0.024688 -0.045444 -0.010817 45 -0.022817 -0.018031 -0.014255 46 -0.049095 -0.060055 -0.039346 47 -0.037570 0.142335 -0.010085 48 -0.121819 0.162524 -0.009293 49 -0.075457 -0.089895 0.914290 50 -0.034739 -0.048643 0.341208 51 0.029533 -0.038553 0.319384 52 0.081783 -0.088617 0.928801 53 0.029249 -0.064394 0.454476 54 -0.032311 -0.073808 0.445933 55 -0.044757 0.098500 0.516230 56 -0.024250 0.044698 0.203679 57 0.070869 0.068001 0.564333 58 -0.053730 0.063704 0.551518 59 0.015531 0.044890 0.188177 60 0.043673 0.093293 0.502905 61 0.053956 0.021848 0.011718 62 0.072702 -0.082352 -0.053206 63 0.022331 0.007518 -0.075475 64 -0.012952 0.001862 -0.083456 65 -0.061094 -0.077429 -0.068044 66 -0.052534 0.018168 -0.002644 67 -0.030686 0.005465 -0.221531 68 -0.098399 0.040213 -0.266737 69 -0.072530 -0.017023 -0.173718 70 0.069223 -0.004800 -0.177938 71 0.103262 0.034531 -0.262289 72 0.034474 0.020895 -0.224008 73 -0.011530 0.005278 0.041179 74 -0.012316 0.012352 0.026072 75 0.004423 0.005648 0.066826 76 0.001043 0.005954 0.071444 77 0.013403 0.010544 0.021261 78 0.015453 0.002669 0.039861 79 0.009068 0.001570 0.091454 80 0.017347 -0.004301 0.062580 81 0.007680 0.005261 0.044108 82 -0.006596 0.004056 0.046769 83 -0.015585 -0.002109 0.063181 84 -0.008104 -0.003635 0.096989 85 0.004924 0.042188 0.060973 86 -0.003239 0.043851 0.060761 87 -0.016004 0.036213 0.047890 88 -0.013158 0.044738 0.047552 89 0.008929 0.042499 0.050737 90 0.013358 0.032308 0.046774 91 -0.014153 -0.017103 -0.133736 92 -0.007268 -0.020721 -0.130816 93 0.006918 -0.016776 -0.127608 94 0.015903 -0.023690 -0.141215 95 0.006324 -0.025164 -0.149720 96 -0.009128 -0.022817 -0.146724 97 0.003369 0.023245 0.172719 98 0.003460 0.019944 0.171140 99 -0.000857 0.021806 0.167263 100 0.000917 0.020901 0.166589 101 -0.001886 0.020264 0.171616 102 -0.002742 0.022413 0.173331 103 0.000295 -0.019196 0.025302 104 -0.000924 -0.019728 0.028046 105 -0.002359 -0.018267 0.029905 106 0.000444 -0.018250 0.028860 107 0.002427 -0.018313 0.028085 108 0.001687 -0.018364 0.025961 109 0.000276 -0.167495 -0.175676 110 -0.000376 -0.166124 -0.176368 111 -0.002373 -0.168642 -0.173153 112 -0.002129 -0.165874 -0.174171 113 0.001034 -0.166294 -0.174978 114 0.001581 -0.168275 -0.173512 115 -0.001266 0.068058 -0.204086 116 -0.000067 0.068252 -0.203570 117 0.001969 0.068471 -0.204707 118 0.000676 0.067031 -0.207891 119 -0.000999 0.066081 -0.208045 120 -0.002473 0.068533 -0.205035 121 -0.000217 0.066476 -0.341920 122 -0.000021 0.066478 -0.339549 123 -0.000544 0.067122 -0.337092 124 -0.000447 0.067429 -0.336602 125 0.000661 0.065939 -0.350224 126 0.000712 0.064852 -0.351635 127 -0.000015 -0.029649 -0.203834 128 0.000020 -0.030025 -0.206336 129 -0.000042 -0.030650 -0.208856 130 -0.000120 -0.030611 -0.208523 131 0.000074 -0.028657 -0.195514 132 0.000032 -0.028576 -0.194813 133 -0.006012 -0.147527 0.093915 134 -0.148644 0.144757 0.157076 ---------------------------------------- Tot 0.293649 0.232881 0.068987 ---------------------------------------- Max 0.928801 Res 0.129176 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.218377 constrained Stress-tensor-Voigt (kbar): -18.00 -18.38 -7.79 0.04 -0.79 -0.03 (Free)E + p*V (eV/cell) -118041.5006 Target enthalpy (eV/cell) -118090.2132 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.753 1.812 -0.018 1.734 1.744 1.731 -0.095 -0.084 -0.098 0.006 0.005 0.003 0.006 0.008 2 6.754 1.813 -0.019 1.734 1.746 1.730 -0.096 -0.084 -0.098 0.006 0.005 0.004 0.006 0.008 3 6.781 1.859 -0.036 1.669 1.868 1.684 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 4 6.780 1.860 -0.036 1.670 1.864 1.683 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.756 1.807 -0.017 1.714 1.746 1.754 -0.098 -0.083 -0.093 0.008 0.007 0.003 0.003 0.006 6 6.766 1.880 -0.041 1.672 1.800 1.701 -0.073 -0.125 -0.082 0.006 0.007 0.007 0.008 0.006 7 6.790 1.842 -0.030 1.695 1.922 1.637 -0.082 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.771 1.818 -0.023 1.740 1.746 1.746 -0.096 -0.084 -0.105 0.007 0.005 0.004 0.007 0.008 9 6.769 1.817 -0.022 1.739 1.747 1.745 -0.096 -0.085 -0.105 0.007 0.005 0.004 0.006 0.008 10 6.794 1.841 -0.030 1.693 1.928 1.640 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.006 11 6.769 1.879 -0.042 1.675 1.803 1.703 -0.074 -0.126 -0.083 0.006 0.007 0.007 0.008 0.006 12 6.761 1.807 -0.018 1.724 1.745 1.754 -0.101 -0.083 -0.093 0.008 0.007 0.003 0.003 0.006 25 6.784 1.858 -0.038 1.762 1.715 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.821 1.858 -0.044 1.782 1.735 1.772 -0.109 -0.100 -0.106 0.007 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.040 1.759 1.742 1.744 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.793 1.858 -0.040 1.758 1.745 1.743 -0.100 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 29 6.819 1.857 -0.044 1.781 1.734 1.771 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.785 1.857 -0.038 1.762 1.714 1.759 -0.100 -0.100 -0.101 0.006 0.006 0.006 0.007 0.006 31 6.821 1.860 -0.045 1.775 1.731 1.780 -0.108 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.821 1.860 -0.045 1.776 1.730 1.781 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.789 1.860 -0.040 1.737 1.760 1.739 -0.096 -0.108 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.816 1.860 -0.044 1.770 1.733 1.777 -0.106 -0.099 -0.108 0.007 0.008 0.005 0.007 0.007 35 6.816 1.860 -0.044 1.770 1.732 1.776 -0.106 -0.098 -0.108 0.007 0.007 0.005 0.007 0.006 36 6.793 1.859 -0.040 1.741 1.761 1.741 -0.097 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.760 1.751 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.827 1.854 -0.042 1.773 1.755 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.827 1.854 -0.042 1.773 1.755 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.825 1.854 -0.042 1.772 1.752 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.825 1.854 -0.042 1.773 1.752 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.763 1.757 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 60 6.824 1.855 -0.042 1.767 1.754 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 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 82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.174 0.392 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.213 0.229 0.223 14 11.166 0.299 0.298 1.981 1.969 1.969 1.981 1.969 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.209 15 11.192 0.368 0.220 1.974 1.982 1.975 1.982 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.190 0.369 0.220 1.974 1.982 1.975 1.982 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.234 0.220 17 11.166 0.303 0.295 1.981 1.969 1.970 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 18 11.176 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.007 0.005 0.009 0.006 0.008 0.213 0.230 0.223 19 11.169 0.299 0.305 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 20 11.173 0.303 0.304 1.973 1.977 1.967 1.970 1.978 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.220 21 11.209 0.356 0.235 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.007 0.003 0.006 0.241 0.234 0.234 22 11.170 0.324 0.287 1.972 1.979 1.969 1.971 1.978 0.004 0.007 0.009 0.007 0.005 0.209 0.232 0.218 23 11.168 0.323 0.287 1.972 1.979 1.969 1.971 1.978 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.217 24 11.210 0.350 0.237 1.973 1.979 1.975 1.981 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.236 0.235 37 11.232 0.438 0.183 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.231 38 11.185 0.364 0.219 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.230 0.229 0.230 40 11.234 0.439 0.183 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.231 41 11.190 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 42 11.189 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.229 43 11.189 0.373 0.215 1.977 1.978 1.974 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.229 0.228 0.230 44 11.189 0.342 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.234 0.235 45 11.190 0.340 0.237 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.235 46 11.189 0.372 0.215 1.977 1.978 1.974 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.229 0.228 0.230 47 11.215 0.388 0.213 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.233 0.234 48 11.212 0.385 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.233 0.234 61 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.232 0.231 63 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 66 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 72 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 94 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 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 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.070 0.498 0.035 0.205 0.245 0.208 0.115 0.073 0.114 0.146 0.112 0.068 0.107 0.144 134 2.077 0.503 0.035 0.204 0.245 0.207 0.117 0.074 0.114 0.146 0.112 0.068 0.107 0.145 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 14. Mean atomic displacement = 0.0144 * Maximum dynamic memory allocated = 355 MB siesta: ============================== Begin CG move = 40 ============================== outcoor: Atomic coordinates (fractional): 0.46288006 0.42186572 0.38164699 1 1 O 0.50544652 0.92259978 0.38176531 1 2 O 0.99191305 0.17200265 0.38114646 1 3 O 0.97553275 0.67160291 0.38115358 1 4 O 0.64917270 0.15009101 0.38111691 1 5 O 0.65003481 0.66248465 0.38227270 1 6 O 0.81343873 0.41283335 0.38060455 1 7 O 0.80013811 0.93016623 0.38115057 1 8 O 0.16784191 0.43033850 0.38140015 1 9 O 0.15408018 0.91217746 0.38083126 1 10 O 0.32067178 0.16165442 0.38230512 1 11 O 0.31951403 0.65051216 0.38165870 1 12 O 0.64951529 0.32898459 0.37141809 2 13 Zn 0.66321104 0.80889519 0.36294288 2 14 Zn 0.98334440 0.33736871 0.36998689 2 15 Zn 0.98460523 0.83665095 0.37000274 2 16 Zn 0.30647128 0.30857940 0.36314382 2 17 Zn 0.31819150 0.82850796 0.37130941 2 18 Zn 0.45823817 0.08672685 0.36115638 2 19 Zn 0.50968472 0.58798923 0.36137573 2 20 Zn 0.15182257 0.07889408 0.37081379 2 21 Zn 0.12044250 0.59781401 0.36146933 2 22 Zn 0.84764185 0.09885213 0.36136133 2 23 Zn 0.81691996 0.57843438 0.36999345 2 24 Zn 0.64680804 0.32979532 0.32731045 1 25 O 0.65180867 0.82927745 0.32261121 1 26 O 0.98667901 0.33216168 0.32602631 1 27 O 0.98248703 0.83261033 0.32596672 1 28 O 0.31637612 0.32912519 0.32275215 1 29 O 0.32249067 0.82961419 0.32734745 1 30 O 0.48500476 0.08167125 0.32113720 1 31 O 0.48403056 0.58170711 0.32134999 1 32 O 0.15389559 0.08024482 0.32469119 1 33 O 0.15039833 0.58417582 0.32163220 1 34 O 0.81916288 0.08452481 0.32140338 1 35 O 0.81651163 0.58111650 0.32422075 1 36 O 0.81710408 0.41226913 0.31124968 2 37 Zn 0.82006272 0.91348242 0.30907421 2 38 Zn 0.14859689 0.41330399 0.30900643 2 39 Zn 0.15187710 0.91266398 0.31126454 2 40 Zn 0.48542006 0.41146633 0.30918619 2 41 Zn 0.48303412 0.91167234 0.30911355 2 42 Zn 0.65170423 0.17147542 0.30809344 2 43 Zn 0.65593448 0.66196615 0.30728705 2 44 Zn 0.31287769 0.16208414 0.30733387 2 45 Zn 0.31732188 0.67091228 0.30808502 2 46 Zn 0.99514190 0.17003106 0.30883793 2 47 Zn 0.97618951 0.67090836 0.30876040 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31741224 0.50215057 0.39230119 4 133 Al 0.65080850 0.00306894 0.39207015 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 41 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.3578 D Electric field for dipole correction = 0.000000 0.000000 0.001204 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2343 -118090.1572 -118090.1572 0.0267 -4.2295 Dipole moment in unit cell = 0.0000 -0.0000 -5.6433 D Electric field for dipole correction = 0.000000 0.000000 0.001560 Ry/Bohr/e siesta: 2 -118090.2436 -118090.2113 -118090.2113 0.0134 -4.1730 Dipole moment in unit cell = 0.0000 -0.0000 -5.1575 D Electric field for dipole correction = 0.000000 0.000000 0.001426 Ry/Bohr/e siesta: 3 -118090.2298 -118090.1959 -118090.1959 0.0094 -4.2096 Dipole moment in unit cell = 0.0000 -0.0000 -4.7338 D Electric field for dipole correction = 0.000000 0.000000 0.001308 Ry/Bohr/e siesta: 4 -118090.2276 -118090.2169 -118090.2169 0.0029 -4.2385 Dipole moment in unit cell = 0.0000 -0.0000 -4.6478 D Electric field for dipole correction = 0.000000 0.000000 0.001285 Ry/Bohr/e siesta: 5 -118090.2283 -118090.2206 -118090.2206 0.0028 -4.2372 Dipole moment in unit cell = 0.0000 -0.0000 -4.6462 D Electric field for dipole correction = 0.000000 0.000000 0.001284 Ry/Bohr/e siesta: 6 -118090.2277 -118090.2246 -118090.2246 0.0010 -4.2353 Dipole moment in unit cell = 0.0000 -0.0000 -4.6563 D Electric field for dipole correction = 0.000000 0.000000 0.001287 Ry/Bohr/e siesta: 7 -118090.2276 -118090.2248 -118090.2248 0.0010 -4.2366 Dipole moment in unit cell = 0.0000 -0.0000 -4.6508 D Electric field for dipole correction = 0.000000 0.000000 0.001285 Ry/Bohr/e siesta: 8 -118090.2275 -118090.2259 -118090.2259 0.0004 -4.2367 Dipole moment in unit cell = 0.0000 -0.0000 -4.6605 D Electric field for dipole correction = 0.000000 0.000000 0.001288 Ry/Bohr/e siesta: E_KS(eV) = -118090.2265 siesta: Atomic forces (eV/Ang): 1 0.032187 0.048618 0.037885 2 -0.084225 -0.047197 -0.021397 3 0.043691 0.024474 -0.008914 4 0.069809 -0.027959 -0.061689 5 0.011277 0.059506 -0.051432 6 -0.083878 0.016912 -0.007087 7 0.005078 -0.089333 -0.001384 8 0.003028 0.120966 0.031458 9 0.003032 0.015705 0.019414 10 0.058171 -0.018341 -0.027264 11 -0.092618 0.153532 0.098064 12 0.013897 -0.204111 -0.009271 13 -0.030313 -0.012885 -0.002256 14 -0.156063 0.041355 0.022519 15 0.096481 -0.025243 0.034967 16 -0.037251 0.101021 0.024296 17 0.037459 0.028292 -0.040903 18 0.088596 0.108681 0.052426 19 -0.011501 0.081593 -0.111956 20 0.027168 0.017174 -0.026719 21 -0.088298 -0.110436 0.005650 22 -0.046329 0.091742 0.126279 23 0.068156 -0.086220 0.051493 24 0.037547 0.056464 -0.060073 25 -0.056846 0.008948 0.036594 26 0.023748 -0.012694 -0.072145 27 0.026447 0.099320 -0.030617 28 -0.041517 0.095540 -0.002741 29 0.031139 0.006377 -0.051852 30 0.008665 -0.018150 0.027385 31 0.026074 0.035567 0.014272 32 -0.025780 0.001048 -0.023507 33 -0.049109 0.090655 0.040341 34 -0.056012 0.046849 -0.129794 35 0.049488 0.074250 -0.063594 36 0.010807 0.016217 0.080136 37 -0.005165 0.062980 0.014827 38 -0.004634 0.025332 -0.005412 39 -0.003116 0.039442 0.031869 40 0.016902 -0.038423 0.021069 41 0.068897 0.021591 0.027208 42 -0.034015 -0.028311 0.041862 43 -0.004855 -0.063410 -0.022141 44 0.052359 -0.017877 0.025743 45 -0.047601 -0.051547 0.008919 46 0.008955 0.054679 0.010967 47 -0.181788 -0.028201 0.032092 48 -0.065619 -0.144352 0.030254 49 -0.072729 -0.090467 0.909970 50 -0.030758 -0.053524 0.313020 51 0.032547 -0.042795 0.316285 52 0.077407 -0.085128 0.921329 53 0.024044 -0.066004 0.437640 54 -0.031660 -0.074022 0.396270 55 -0.047594 0.097429 0.495834 56 -0.021409 0.043421 0.192088 57 0.089580 0.087241 0.560752 58 -0.061920 0.081134 0.546202 59 0.008024 0.050121 0.194198 60 0.040824 0.086064 0.487804 61 0.052860 0.023592 0.022133 62 0.070393 -0.084409 -0.055436 63 0.026285 0.008461 -0.071541 64 -0.009914 0.006917 -0.080598 65 -0.062972 -0.082091 -0.074107 66 -0.055550 0.025770 0.002980 67 -0.026506 0.002416 -0.228496 68 -0.098253 0.038970 -0.263270 69 -0.079221 -0.014617 -0.186936 70 0.070691 0.001512 -0.191201 71 0.104685 0.029791 -0.261002 72 0.034026 0.017825 -0.222413 73 -0.010255 0.006020 0.041983 74 -0.011342 0.011425 0.025373 75 0.003542 0.005971 0.066490 76 0.000504 0.005098 0.071001 77 0.013440 0.010823 0.021331 78 0.014499 0.001725 0.042480 79 0.008499 0.001951 0.093337 80 0.017099 -0.004373 0.062473 81 0.008433 0.006035 0.045118 82 -0.006121 0.004424 0.045604 83 -0.015876 -0.001689 0.063053 84 -0.008159 -0.003039 0.095821 85 0.005086 0.041666 0.060517 86 -0.004388 0.044737 0.060372 87 -0.015877 0.035368 0.047512 88 -0.012176 0.045472 0.047635 89 0.008628 0.042489 0.051408 90 0.013575 0.032814 0.047624 91 -0.014455 -0.017523 -0.135092 92 -0.007521 -0.021015 -0.130748 93 0.006449 -0.016249 -0.127816 94 0.015858 -0.024447 -0.141004 95 0.007092 -0.024665 -0.150162 96 -0.008814 -0.023001 -0.146516 97 0.003394 0.023435 0.172817 98 0.003245 0.019757 0.171344 99 -0.000911 0.022013 0.167345 100 0.001168 0.020736 0.166534 101 -0.001835 0.020269 0.171741 102 -0.002816 0.022261 0.173048 103 0.000309 -0.019345 0.025259 104 -0.000947 -0.019526 0.027799 105 -0.002485 -0.018385 0.029969 106 0.000368 -0.018161 0.028686 107 0.002515 -0.018277 0.028399 108 0.001777 -0.018283 0.025771 109 0.000295 -0.167647 -0.175657 110 -0.000201 -0.166047 -0.176323 111 -0.002369 -0.168776 -0.173091 112 -0.002212 -0.165664 -0.174311 113 0.001015 -0.166438 -0.175025 114 0.001491 -0.168191 -0.173389 115 -0.001396 0.067994 -0.204129 116 -0.000112 0.068368 -0.203446 117 0.002002 0.068454 -0.204693 118 0.000699 0.067070 -0.207727 119 -0.000902 0.065978 -0.208127 120 -0.002451 0.068716 -0.205018 121 -0.000235 0.066521 -0.341730 122 -0.000072 0.066446 -0.339354 123 -0.000545 0.067146 -0.336900 124 -0.000420 0.067431 -0.336434 125 0.000661 0.066034 -0.350020 126 0.000746 0.064809 -0.351440 127 -0.000011 -0.029681 -0.204026 128 0.000010 -0.030063 -0.206535 129 -0.000042 -0.030683 -0.209054 130 -0.000114 -0.030644 -0.208728 131 0.000070 -0.028677 -0.195712 132 0.000035 -0.028607 -0.195021 133 -0.014965 0.152233 0.003434 134 0.116552 -0.108469 0.068532 ---------------------------------------- Tot -0.145563 0.471871 0.139927 ---------------------------------------- Max 0.921329 Res 0.126643 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.204111 constrained Stress-tensor-Voigt (kbar): -17.74 -18.30 -7.83 -0.06 -0.83 -0.02 (Free)E + p*V (eV/cell) -118041.8365 Target enthalpy (eV/cell) -118090.2265 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.755 1.813 -0.019 1.734 1.745 1.732 -0.095 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.754 1.813 -0.019 1.734 1.742 1.734 -0.096 -0.083 -0.099 0.006 0.005 0.003 0.006 0.008 3 6.781 1.860 -0.036 1.669 1.867 1.685 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.778 1.861 -0.036 1.667 1.863 1.685 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.761 1.808 -0.018 1.722 1.745 1.755 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.768 1.879 -0.041 1.674 1.803 1.701 -0.074 -0.126 -0.082 0.006 0.007 0.007 0.008 0.006 7 6.792 1.842 -0.030 1.694 1.923 1.640 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.769 1.817 -0.023 1.739 1.747 1.744 -0.096 -0.085 -0.105 0.007 0.005 0.004 0.006 0.008 9 6.769 1.817 -0.022 1.740 1.746 1.744 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.791 1.842 -0.030 1.692 1.924 1.640 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.772 1.878 -0.042 1.675 1.807 1.703 -0.074 -0.126 -0.083 0.006 0.007 0.007 0.008 0.006 12 6.754 1.806 -0.016 1.713 1.744 1.754 -0.097 -0.083 -0.093 0.008 0.007 0.003 0.003 0.006 25 6.784 1.858 -0.038 1.762 1.716 1.757 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.781 1.735 1.770 -0.109 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.794 1.858 -0.040 1.760 1.741 1.746 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.795 1.859 -0.040 1.760 1.743 1.746 -0.100 -0.105 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.820 1.857 -0.044 1.781 1.734 1.771 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.784 1.857 -0.038 1.762 1.713 1.759 -0.100 -0.100 -0.101 0.006 0.006 0.006 0.007 0.006 31 6.821 1.860 -0.045 1.775 1.731 1.780 -0.108 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.820 1.860 -0.045 1.776 1.730 1.780 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.787 1.860 -0.040 1.734 1.758 1.740 -0.095 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.815 1.860 -0.044 1.770 1.730 1.778 -0.106 -0.097 -0.108 0.007 0.007 0.006 0.007 0.006 35 6.814 1.860 -0.044 1.769 1.731 1.776 -0.106 -0.098 -0.108 0.007 0.007 0.005 0.007 0.006 36 6.789 1.859 -0.040 1.736 1.760 1.740 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.760 1.751 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.827 1.854 -0.042 1.773 1.755 1.768 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.774 1.754 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.760 1.751 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.752 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.825 1.855 -0.043 1.766 1.756 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.760 1.772 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.818 1.856 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.763 1.757 1.765 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.754 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -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 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.174 0.392 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.213 0.230 0.222 14 11.165 0.300 0.297 1.981 1.969 1.970 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.209 15 11.191 0.366 0.221 1.974 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.234 0.221 16 11.191 0.366 0.221 1.974 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.234 0.221 17 11.164 0.301 0.296 1.981 1.969 1.970 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.224 0.234 0.208 18 11.177 0.395 0.194 1.971 1.983 1.975 1.983 1.975 0.007 0.005 0.009 0.006 0.008 0.213 0.230 0.222 19 11.168 0.300 0.305 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.218 20 11.172 0.306 0.301 1.973 1.977 1.967 1.971 1.978 0.004 0.007 0.009 0.007 0.005 0.215 0.233 0.219 21 11.208 0.358 0.234 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.233 22 11.171 0.325 0.286 1.972 1.979 1.968 1.971 1.978 0.004 0.007 0.009 0.007 0.005 0.209 0.232 0.218 23 11.168 0.324 0.286 1.972 1.979 1.969 1.971 1.978 0.004 0.007 0.009 0.007 0.005 0.208 0.232 0.217 24 11.210 0.352 0.237 1.973 1.979 1.974 1.981 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.236 0.235 37 11.232 0.438 0.183 1.978 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.231 38 11.185 0.362 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 39 11.185 0.362 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 40 11.232 0.437 0.184 1.978 1.980 1.977 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.231 41 11.190 0.371 0.216 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 42 11.187 0.366 0.219 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 43 11.190 0.374 0.214 1.977 1.978 1.974 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.229 0.228 0.230 44 11.192 0.344 0.235 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 45 11.193 0.342 0.237 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.190 0.375 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.228 0.230 47 11.217 0.389 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.233 0.235 48 11.214 0.386 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 61 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.232 0.231 63 11.162 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 66 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.229 68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.230 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 72 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.076 0.506 0.035 0.205 0.244 0.209 0.117 0.073 0.113 0.145 0.112 0.068 0.106 0.144 134 2.071 0.502 0.035 0.205 0.244 0.208 0.115 0.073 0.114 0.145 0.111 0.068 0.107 0.144 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 356 MB siesta: ============================== Begin CG move = 41 ============================== outcoor: Atomic coordinates (fractional): 0.46297667 0.42190572 0.38169696 1 1 O 0.50502800 0.92269134 0.38177379 1 2 O 0.99192646 0.17194119 0.38109836 1 3 O 0.97547301 0.67142517 0.38107573 1 4 O 0.64898898 0.15030316 0.38118188 1 5 O 0.64994741 0.66250750 0.38225723 1 6 O 0.81360159 0.41287716 0.38056130 1 7 O 0.79992514 0.93013970 0.38117133 1 8 O 0.16794273 0.43056296 0.38143723 1 9 O 0.15407099 0.91228569 0.38070829 1 10 O 0.32063768 0.16177740 0.38233909 1 11 O 0.31969102 0.65033746 0.38168564 1 12 O 0.64950498 0.32915357 0.37145228 2 13 Zn 0.66230307 0.80907566 0.36295391 2 14 Zn 0.98350116 0.33732561 0.36998592 2 15 Zn 0.98460461 0.83662652 0.37001207 2 16 Zn 0.30601039 0.30853669 0.36314023 2 17 Zn 0.31824647 0.82872367 0.37133819 2 18 Zn 0.45846333 0.08678499 0.36120067 2 19 Zn 0.50966604 0.58804810 0.36137213 2 20 Zn 0.15185966 0.07888280 0.37070078 2 21 Zn 0.12070394 0.59809275 0.36152487 2 22 Zn 0.84755447 0.09883766 0.36138797 2 23 Zn 0.81692171 0.57854833 0.36977404 2 24 Zn 0.64670194 0.32984558 0.32734818 1 25 O 0.65176785 0.82919092 0.32262493 1 26 O 0.98671177 0.33196220 0.32599945 1 27 O 0.98248160 0.83236531 0.32591801 1 28 O 0.31642052 0.32907883 0.32274590 1 29 O 0.32260949 0.82951914 0.32735865 1 30 O 0.48507276 0.08179124 0.32115940 1 31 O 0.48396310 0.58168513 0.32135641 1 32 O 0.15386168 0.08035008 0.32462227 1 33 O 0.15064706 0.58397691 0.32162271 1 34 O 0.81886912 0.08439323 0.32144693 1 35 O 0.81643675 0.58103525 0.32417263 1 36 O 0.81714181 0.41224394 0.31125486 2 37 Zn 0.82007114 0.91332287 0.30909089 2 38 Zn 0.14855507 0.41321546 0.30901859 2 39 Zn 0.15186160 0.91255447 0.31127099 2 40 Zn 0.48550143 0.41148832 0.30920177 2 41 Zn 0.48300614 0.91169247 0.30914699 2 42 Zn 0.65164474 0.17152664 0.30810053 2 43 Zn 0.65577499 0.66199269 0.30728994 2 44 Zn 0.31303364 0.16206932 0.30733274 2 45 Zn 0.31743617 0.67104631 0.30809465 2 46 Zn 0.99472063 0.16943823 0.30884618 2 47 Zn 0.97672874 0.67023079 0.30877202 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31759482 0.50230626 0.39230498 4 133 Al 0.65093398 0.00293806 0.39204767 4 134 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 -4.7219 D Electric field for dipole correction = 0.000000 0.000000 0.001305 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2300 -118090.2488 -118090.2488 0.0223 -4.2391 Dipole moment in unit cell = 0.0000 -0.0000 -4.3765 D Electric field for dipole correction = 0.000000 0.000000 0.001210 Ry/Bohr/e siesta: 2 -118090.2339 -118090.2312 -118090.2312 0.0039 -4.2331 Dipole moment in unit cell = 0.0000 -0.0000 -4.4515 D Electric field for dipole correction = 0.000000 0.000000 0.001230 Ry/Bohr/e siesta: 3 -118090.2325 -118090.2347 -118090.2347 0.0042 -4.2331 Dipole moment in unit cell = 0.0000 -0.0000 -4.6432 D Electric field for dipole correction = 0.000000 0.000000 0.001283 Ry/Bohr/e siesta: 4 -118090.2302 -118090.2302 -118090.2302 0.0009 -4.2332 Dipole moment in unit cell = 0.0000 -0.0000 -4.6434 D Electric field for dipole correction = 0.000000 0.000000 0.001283 Ry/Bohr/e siesta: 5 -118090.2302 -118090.2302 -118090.2302 0.0009 -4.2333 Dipole moment in unit cell = 0.0000 -0.0000 -4.6414 D Electric field for dipole correction = 0.000000 0.000000 0.001283 Ry/Bohr/e siesta: 6 -118090.2301 -118090.2299 -118090.2299 0.0003 -4.2336 Dipole moment in unit cell = 0.0000 -0.0000 -4.6420 D Electric field for dipole correction = 0.000000 0.000000 0.001283 Ry/Bohr/e siesta: E_KS(eV) = -118090.2300 siesta: Atomic forces (eV/Ang): 1 0.029539 0.043234 0.026155 2 -0.031091 -0.032359 -0.007295 3 0.060135 0.021951 -0.002591 4 0.048381 0.016837 -0.044380 5 0.023213 -0.008792 -0.035620 6 -0.048913 0.019981 -0.010883 7 0.007978 -0.059938 -0.006231 8 0.056095 0.088889 0.013363 9 -0.007888 -0.006802 0.014595 10 0.045877 -0.026773 -0.010592 11 -0.098123 0.124152 0.073284 12 0.001135 -0.097296 -0.029474 13 -0.029970 -0.037919 -0.003252 14 -0.080797 -0.008753 0.016542 15 0.079385 -0.006980 0.030896 16 -0.057809 0.086914 0.006722 17 0.085987 0.050590 -0.034726 18 0.094973 0.048945 0.050220 19 -0.019632 0.121161 -0.120625 20 0.022503 -0.005797 -0.029523 21 -0.073991 -0.071128 -0.032668 22 -0.039686 0.030074 0.057653 23 0.063111 -0.073764 0.037581 24 0.010103 0.020269 0.035453 25 -0.043644 0.002310 0.028795 26 0.017017 0.000497 -0.072942 27 0.018280 0.085601 -0.027087 28 -0.034937 0.082391 0.012000 29 0.029199 0.011037 -0.041700 30 0.002391 0.001544 0.038199 31 0.019781 0.013084 0.025154 32 -0.020416 0.003802 -0.022725 33 -0.040175 0.061742 0.054791 34 -0.051008 0.051780 -0.087483 35 0.050755 0.057276 -0.067660 36 0.013301 0.024976 0.084603 37 -0.010419 0.041338 0.011177 38 -0.006184 0.032037 -0.017006 39 0.003480 0.031188 0.021789 40 0.017166 -0.026697 0.017079 41 0.044592 0.016152 0.014785 42 -0.027998 -0.017640 0.016257 43 0.008066 -0.062064 -0.021514 44 0.046607 -0.028468 0.016706 45 -0.040807 -0.040659 0.003542 46 -0.013127 0.020941 -0.006866 47 -0.139758 0.058976 0.025234 48 -0.090855 -0.020084 0.017056 49 -0.073932 -0.090840 0.911269 50 -0.032462 -0.051145 0.320941 51 0.031703 -0.041158 0.316662 52 0.079186 -0.086191 0.923472 53 0.025913 -0.065684 0.442296 54 -0.031867 -0.073757 0.411145 55 -0.046477 0.097590 0.501935 56 -0.022737 0.043525 0.194940 57 0.083347 0.081895 0.561317 58 -0.059102 0.076122 0.546897 59 0.010751 0.048182 0.191970 60 0.041713 0.088373 0.491777 61 0.053465 0.022843 0.019235 62 0.071189 -0.083665 -0.054693 63 0.025030 0.008182 -0.072750 64 -0.010862 0.005426 -0.081289 65 -0.062531 -0.080597 -0.072432 66 -0.054732 0.023395 0.001589 67 -0.027953 0.003358 -0.226235 68 -0.098333 0.039281 -0.264322 69 -0.076997 -0.015269 -0.183013 70 0.070125 -0.000401 -0.187345 71 0.104222 0.031310 -0.261397 72 0.034341 0.018563 -0.222739 73 -0.010751 0.005903 0.041968 74 -0.011658 0.011503 0.025526 75 0.003830 0.005919 0.066736 76 0.000703 0.005420 0.071245 77 0.013488 0.010580 0.021247 78 0.014797 0.002050 0.041863 79 0.008900 0.001836 0.092838 80 0.017191 -0.004373 0.062604 81 0.007992 0.005789 0.044834 82 -0.006115 0.004379 0.045833 83 -0.015770 -0.001900 0.063293 84 -0.008367 -0.003091 0.096175 85 0.005081 0.041822 0.060665 86 -0.004098 0.044512 0.060556 87 -0.015966 0.035612 0.047654 88 -0.012481 0.045242 0.047595 89 0.008726 0.042472 0.051124 90 0.013563 0.032688 0.047440 91 -0.014390 -0.017417 -0.134710 92 -0.007441 -0.020947 -0.130790 93 0.006583 -0.016380 -0.127796 94 0.015889 -0.024259 -0.141098 95 0.006890 -0.024779 -0.150100 96 -0.008928 -0.022946 -0.146650 97 0.003422 0.023410 0.172852 98 0.003311 0.019843 0.171337 99 -0.000945 0.021979 0.167351 100 0.001110 0.020788 0.166576 101 -0.001864 0.020314 0.171759 102 -0.002836 0.022325 0.173180 103 0.000309 -0.019360 0.025326 104 -0.000943 -0.019616 0.027907 105 -0.002458 -0.018399 0.030021 106 0.000404 -0.018237 0.028779 107 0.002487 -0.018326 0.028343 108 0.001752 -0.018342 0.025874 109 0.000292 -0.167535 -0.175767 110 -0.000255 -0.165995 -0.176433 111 -0.002377 -0.168661 -0.173207 112 -0.002192 -0.165652 -0.174353 113 0.001027 -0.166329 -0.175095 114 0.001522 -0.168139 -0.173525 115 -0.001357 0.067950 -0.204208 116 -0.000105 0.068274 -0.203571 117 0.001995 0.068395 -0.204794 118 0.000698 0.067002 -0.207862 119 -0.000939 0.065951 -0.208195 120 -0.002462 0.068601 -0.205109 121 -0.000234 0.066630 -0.341089 122 -0.000063 0.066570 -0.338722 123 -0.000550 0.067262 -0.336261 124 -0.000428 0.067539 -0.335799 125 0.000659 0.066124 -0.349386 126 0.000733 0.064949 -0.350805 127 -0.000012 -0.029784 -0.204812 128 0.000012 -0.030165 -0.207321 129 -0.000042 -0.030786 -0.209840 130 -0.000115 -0.030747 -0.209514 131 0.000072 -0.028782 -0.196498 132 0.000035 -0.028711 -0.195806 133 -0.012711 0.066692 0.028868 134 0.039672 -0.034180 0.092665 ---------------------------------------- Tot -0.040888 0.469582 0.136934 ---------------------------------------- Max 0.923472 Res 0.124672 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.139758 constrained Stress-tensor-Voigt (kbar): -17.82 -18.32 -7.82 -0.03 -0.81 -0.03 (Free)E + p*V (eV/cell) -118041.7464 Target enthalpy (eV/cell) -118090.2300 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.754 1.813 -0.019 1.734 1.744 1.732 -0.095 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.754 1.813 -0.019 1.734 1.743 1.733 -0.095 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 3 6.781 1.860 -0.036 1.669 1.867 1.684 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.779 1.861 -0.036 1.668 1.863 1.685 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.760 1.807 -0.018 1.719 1.746 1.755 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.767 1.880 -0.041 1.673 1.802 1.701 -0.074 -0.125 -0.082 0.006 0.007 0.007 0.008 0.006 7 6.791 1.842 -0.030 1.694 1.922 1.639 -0.081 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.770 1.818 -0.023 1.739 1.747 1.745 -0.096 -0.085 -0.105 0.007 0.005 0.004 0.006 0.008 9 6.769 1.817 -0.022 1.740 1.746 1.744 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.842 -0.030 1.692 1.925 1.640 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.772 1.879 -0.042 1.675 1.805 1.703 -0.074 -0.126 -0.083 0.006 0.007 0.007 0.008 0.006 12 6.756 1.806 -0.017 1.716 1.744 1.754 -0.098 -0.083 -0.093 0.008 0.007 0.003 0.003 0.006 25 6.784 1.858 -0.038 1.762 1.716 1.757 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.821 1.858 -0.044 1.782 1.735 1.771 -0.109 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.794 1.858 -0.040 1.760 1.741 1.746 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.794 1.858 -0.040 1.759 1.743 1.745 -0.100 -0.105 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.820 1.857 -0.044 1.781 1.734 1.771 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.784 1.857 -0.038 1.762 1.714 1.759 -0.100 -0.100 -0.101 0.006 0.006 0.006 0.007 0.006 31 6.821 1.860 -0.045 1.775 1.731 1.780 -0.108 -0.099 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.821 1.860 -0.045 1.776 1.730 1.780 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.788 1.860 -0.040 1.735 1.759 1.740 -0.095 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.815 1.860 -0.044 1.770 1.731 1.777 -0.106 -0.098 -0.108 0.007 0.008 0.005 0.007 0.006 35 6.815 1.860 -0.044 1.769 1.731 1.776 -0.106 -0.098 -0.108 0.007 0.007 0.005 0.007 0.006 36 6.790 1.859 -0.040 1.738 1.761 1.740 -0.096 -0.107 -0.097 0.006 0.007 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.760 1.751 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.827 1.854 -0.042 1.773 1.755 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.760 1.751 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.825 1.854 -0.042 1.773 1.752 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.825 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.760 1.772 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.818 1.856 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.763 1.757 1.765 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.754 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -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 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.174 0.392 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.213 0.229 0.222 14 11.166 0.300 0.297 1.981 1.969 1.970 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.209 15 11.191 0.367 0.221 1.974 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.221 16 11.191 0.367 0.221 1.974 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.234 0.220 17 11.165 0.302 0.296 1.981 1.969 1.970 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 18 11.176 0.394 0.195 1.971 1.983 1.975 1.983 1.975 0.007 0.005 0.009 0.006 0.008 0.213 0.230 0.223 19 11.168 0.299 0.305 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.218 20 11.173 0.305 0.302 1.973 1.977 1.967 1.971 1.978 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 21 11.208 0.357 0.234 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.234 22 11.170 0.325 0.287 1.972 1.979 1.969 1.971 1.978 0.004 0.007 0.009 0.007 0.005 0.209 0.232 0.218 23 11.168 0.324 0.286 1.972 1.979 1.969 1.971 1.978 0.004 0.007 0.009 0.007 0.005 0.208 0.232 0.217 24 11.210 0.351 0.237 1.973 1.979 1.975 1.981 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.236 0.235 37 11.232 0.438 0.183 1.978 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.231 38 11.185 0.363 0.220 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 39 11.185 0.362 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.230 40 11.233 0.438 0.184 1.978 1.980 1.977 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.231 41 11.190 0.371 0.216 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 42 11.188 0.366 0.219 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 43 11.189 0.373 0.214 1.977 1.978 1.974 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.229 0.228 0.230 44 11.191 0.343 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.235 0.235 45 11.192 0.341 0.237 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.190 0.374 0.214 1.977 1.978 1.974 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.229 0.228 0.230 47 11.217 0.389 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.233 0.235 48 11.214 0.385 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.233 0.234 61 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.231 0.232 0.231 63 11.162 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 66 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.170 0.337 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 0.229 68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.230 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 72 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.075 0.504 0.035 0.205 0.244 0.209 0.116 0.073 0.114 0.145 0.112 0.068 0.106 0.144 134 2.072 0.502 0.035 0.204 0.244 0.208 0.115 0.073 0.114 0.145 0.111 0.068 0.107 0.144 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 15. Mean atomic displacement = 0.0101 * Maximum dynamic memory allocated = 357 MB siesta: ============================== Begin CG move = 42 ============================== outcoor: Atomic coordinates (fractional): 0.46317045 0.42223333 0.38169909 1 1 O 0.50513904 0.92232533 0.38175090 1 2 O 0.99250318 0.17218883 0.38114105 1 3 O 0.97600713 0.67174497 0.38106522 1 4 O 0.64939942 0.15001752 0.38104672 1 5 O 0.64955437 0.66265457 0.38225105 1 6 O 0.81351795 0.41232427 0.38059195 1 7 O 0.80068730 0.93092143 0.38117717 1 8 O 0.16776510 0.43028199 0.38142928 1 9 O 0.15453027 0.91195057 0.38080957 1 10 O 0.31970878 0.16271013 0.38245050 1 11 O 0.31952618 0.64968438 0.38160046 1 12 O 0.64922116 0.32866335 0.37141185 2 13 Zn 0.66241304 0.80882184 0.36297572 2 14 Zn 0.98412424 0.33730915 0.37004810 2 15 Zn 0.98403801 0.83738938 0.37001611 2 16 Zn 0.30731235 0.30900905 0.36307500 2 17 Zn 0.31912371 0.82892512 0.37140907 2 18 Zn 0.45804683 0.08775676 0.36091766 2 19 Zn 0.50990542 0.58794030 0.36131722 2 20 Zn 0.15109677 0.07828959 0.37074842 2 21 Zn 0.12005459 0.59807117 0.36158387 2 22 Zn 0.84826060 0.09822523 0.36143593 2 23 Zn 0.81701910 0.57860726 0.37006242 2 24 Zn 0.64637918 0.32981523 0.32736771 1 25 O 0.65197540 0.82928118 0.32246678 1 26 O 0.98685857 0.33288794 0.32597249 1 27 O 0.98214420 0.83330905 0.32599022 1 28 O 0.31666288 0.32921872 0.32266950 1 29 O 0.32251482 0.82962677 0.32742319 1 30 O 0.48519925 0.08178312 0.32118716 1 31 O 0.48382984 0.58173930 0.32130500 1 32 O 0.15350119 0.08077008 0.32479934 1 33 O 0.14989926 0.58461469 0.32145883 1 34 O 0.81965921 0.08501076 0.32126958 1 35 O 0.81664171 0.58132827 0.32438809 1 36 O 0.81700206 0.41262027 0.31127185 2 37 Zn 0.82000209 0.91375375 0.30904062 2 38 Zn 0.14863080 0.41356850 0.30904967 2 39 Zn 0.15204545 0.91243650 0.31129841 2 40 Zn 0.48585807 0.41160371 0.30921557 2 41 Zn 0.48275923 0.91152256 0.30914595 2 42 Zn 0.65178303 0.17094832 0.30805086 2 43 Zn 0.65639088 0.66172440 0.30732016 2 44 Zn 0.31247818 0.16173855 0.30734088 2 45 Zn 0.31719373 0.67109100 0.30807148 2 46 Zn 0.99376815 0.17052881 0.30888797 2 47 Zn 0.97530113 0.67073380 0.30879426 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31728857 0.50271819 0.39235840 4 133 Al 0.65119849 0.00277774 0.39225361 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 43 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.1317 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 -118090.2494 -118090.1649 -118090.1649 0.0269 -4.2168 Dipole moment in unit cell = 0.0000 -0.0000 -6.1348 D Electric field for dipole correction = 0.000000 0.000000 0.001696 Ry/Bohr/e siesta: 2 -118090.2751 -118090.2142 -118090.2142 0.0232 -4.1334 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: 3 -118090.2412 -118090.1922 -118090.1922 0.0152 -4.2142 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: 4 -118090.2402 -118090.2061 -118090.2061 0.0105 -4.2227 Dipole moment in unit cell = 0.0000 -0.0000 -4.6116 D Electric field for dipole correction = 0.000000 0.000000 0.001275 Ry/Bohr/e siesta: 5 -118090.2411 -118090.2314 -118090.2314 0.0029 -4.2348 Dipole moment in unit cell = 0.0000 -0.0000 -4.5448 D Electric field for dipole correction = 0.000000 0.000000 0.001256 Ry/Bohr/e siesta: 6 -118090.2410 -118090.2374 -118090.2374 0.0010 -4.2305 Dipole moment in unit cell = 0.0000 -0.0000 -4.5600 D Electric field for dipole correction = 0.000000 0.000000 0.001260 Ry/Bohr/e siesta: 7 -118090.2408 -118090.2378 -118090.2378 0.0012 -4.2322 Dipole moment in unit cell = 0.0000 -0.0000 -4.5745 D Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e siesta: 8 -118090.2406 -118090.2391 -118090.2391 0.0004 -4.2301 Dipole moment in unit cell = 0.0000 -0.0000 -4.5737 D Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e siesta: E_KS(eV) = -118090.2391 siesta: Atomic forces (eV/Ang): 1 -0.021714 0.072874 0.050035 2 0.066066 0.058600 0.012058 3 -0.039862 -0.013163 -0.000615 4 -0.085174 0.083153 0.013315 5 -0.011535 -0.081559 -0.018996 6 -0.001239 -0.002595 0.042362 7 0.009483 -0.002491 -0.028484 8 -0.026855 -0.003272 0.032958 9 0.055904 0.070459 0.030092 10 0.009730 -0.054203 -0.015013 11 0.053424 -0.064393 -0.050696 12 0.006041 0.128292 -0.063078 13 0.027651 0.065816 0.008488 14 -0.087829 0.121089 -0.089499 15 0.000916 0.031282 0.001937 16 0.071460 -0.037145 0.013811 17 -0.056337 0.037207 -0.043294 18 -0.001510 -0.003584 0.035944 19 -0.145464 0.029029 0.249303 20 -0.014076 -0.029303 -0.026928 21 0.136202 0.061774 -0.017240 22 0.133270 -0.032319 -0.130002 23 -0.001778 0.025873 -0.033071 24 0.017200 -0.045738 -0.036113 25 -0.001488 -0.034186 0.006149 26 0.008164 -0.014259 0.041389 27 -0.015007 0.078040 0.013590 28 -0.026517 0.040432 -0.000016 29 0.018643 -0.008687 -0.050219 30 0.015936 -0.009604 0.028438 31 0.007071 -0.004447 -0.101895 32 0.011021 0.032295 -0.011730 33 -0.081291 0.016212 -0.007256 34 -0.047599 0.065726 0.030506 35 -0.026621 0.029715 0.069991 36 -0.036486 -0.018391 0.078098 37 -0.005478 -0.025860 0.022023 38 -0.000318 0.019699 -0.017740 39 0.033216 0.029521 -0.003069 40 -0.012926 0.058521 0.021163 41 -0.006423 -0.011691 -0.015058 42 -0.006713 -0.000651 0.005812 43 -0.010627 0.095374 -0.021951 44 0.042775 0.024986 -0.014745 45 -0.089435 0.041941 0.000753 46 0.006640 0.019903 0.004539 47 0.077272 -0.054264 -0.000812 48 0.051607 -0.032228 0.008074 49 -0.080113 -0.081974 0.926482 50 -0.033710 -0.049924 0.297860 51 0.031626 -0.042867 0.311014 52 0.083112 -0.086153 0.938018 53 0.034292 -0.064262 0.436523 54 -0.034822 -0.068132 0.417721 55 -0.048986 0.093362 0.492089 56 -0.014596 0.037903 0.212392 57 0.083318 0.088135 0.559512 58 -0.077692 0.086646 0.557121 59 0.013659 0.037386 0.205012 60 0.045348 0.096051 0.479453 61 0.062722 0.024248 0.015294 62 0.072269 -0.081710 -0.068244 63 0.020020 0.009970 -0.077933 64 -0.013094 0.002074 -0.076808 65 -0.069704 -0.075552 -0.068573 66 -0.055112 0.017752 0.013682 67 -0.030848 0.009079 -0.216288 68 -0.099500 0.034724 -0.268222 69 -0.065569 -0.015439 -0.182023 70 0.070864 -0.001499 -0.190114 71 0.096593 0.035447 -0.261331 72 0.035197 0.015492 -0.219911 73 -0.011723 0.005382 0.041998 74 -0.011967 0.011107 0.025618 75 0.004406 0.005554 0.068172 76 0.001464 0.006383 0.069727 77 0.013620 0.009554 0.021065 78 0.013897 0.003750 0.040342 79 0.009676 0.000600 0.090367 80 0.017564 -0.003326 0.062962 81 0.006267 0.006367 0.043044 82 -0.006305 0.005037 0.046526 83 -0.014597 -0.002956 0.064320 84 -0.008484 -0.002805 0.097768 85 0.005457 0.042694 0.061641 86 -0.003517 0.043719 0.060741 87 -0.016634 0.036878 0.047770 88 -0.012577 0.044348 0.048212 89 0.009076 0.042804 0.050143 90 0.013112 0.031616 0.047469 91 -0.014252 -0.017596 -0.133199 92 -0.007366 -0.020594 -0.131180 93 0.007497 -0.016560 -0.128200 94 0.016236 -0.023976 -0.141517 95 0.005820 -0.024597 -0.149195 96 -0.009357 -0.023139 -0.147326 97 0.003534 0.023065 0.172641 98 0.003353 0.020060 0.170983 99 -0.001015 0.021765 0.167164 100 0.000914 0.021061 0.166388 101 -0.001919 0.020162 0.171874 102 -0.002693 0.022591 0.173125 103 0.000138 -0.019339 0.024998 104 -0.001050 -0.019667 0.028131 105 -0.002240 -0.018405 0.029711 106 0.000503 -0.018193 0.028991 107 0.002472 -0.018307 0.027861 108 0.001738 -0.018407 0.025809 109 0.000155 -0.167382 -0.175816 110 -0.000348 -0.166129 -0.176226 111 -0.002372 -0.168579 -0.173120 112 -0.002161 -0.165841 -0.174156 113 0.001150 -0.166174 -0.175087 114 0.001587 -0.168291 -0.173413 115 -0.001274 0.068130 -0.203992 116 0.000000 0.068132 -0.203549 117 0.001985 0.068636 -0.204773 118 0.000691 0.066845 -0.207927 119 -0.001013 0.066126 -0.207973 120 -0.002561 0.068431 -0.205039 121 -0.000204 0.066557 -0.341090 122 -0.000021 0.066643 -0.338717 123 -0.000575 0.067170 -0.336249 124 -0.000443 0.067630 -0.335811 125 0.000665 0.066067 -0.349418 126 0.000726 0.065002 -0.350840 127 -0.000009 -0.029790 -0.204801 128 0.000016 -0.030160 -0.207306 129 -0.000045 -0.030793 -0.209823 130 -0.000116 -0.030740 -0.209501 131 0.000072 -0.028792 -0.196488 132 0.000032 -0.028713 -0.195792 133 0.000109 -0.174573 0.004766 134 -0.100465 0.012356 -0.071815 ---------------------------------------- Tot -0.068708 0.412932 -0.022980 ---------------------------------------- Max 0.938018 Res 0.126035 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.249303 constrained Stress-tensor-Voigt (kbar): -17.66 -18.25 -7.64 -0.03 -0.70 0.05 (Free)E + p*V (eV/cell) -118042.2122 Target enthalpy (eV/cell) -118090.2391 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.754 1.813 -0.019 1.735 1.745 1.731 -0.095 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.751 1.812 -0.018 1.734 1.742 1.729 -0.095 -0.084 -0.098 0.006 0.004 0.003 0.006 0.007 3 6.782 1.860 -0.036 1.668 1.867 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.781 1.860 -0.036 1.668 1.865 1.685 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.759 1.807 -0.018 1.719 1.744 1.756 -0.099 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.769 1.879 -0.042 1.673 1.803 1.702 -0.073 -0.126 -0.083 0.006 0.007 0.007 0.008 0.006 7 6.790 1.842 -0.030 1.693 1.923 1.639 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.771 1.818 -0.023 1.742 1.747 1.745 -0.097 -0.085 -0.105 0.007 0.005 0.004 0.006 0.008 9 6.767 1.817 -0.022 1.740 1.746 1.742 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.791 1.842 -0.030 1.692 1.925 1.639 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.767 1.880 -0.042 1.673 1.802 1.703 -0.074 -0.126 -0.083 0.005 0.007 0.007 0.008 0.006 12 6.760 1.807 -0.018 1.724 1.743 1.754 -0.101 -0.083 -0.093 0.008 0.007 0.003 0.003 0.006 25 6.783 1.857 -0.038 1.762 1.715 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.819 1.858 -0.044 1.781 1.735 1.770 -0.108 -0.100 -0.105 0.006 0.008 0.006 0.008 0.007 27 6.795 1.858 -0.040 1.760 1.743 1.746 -0.101 -0.105 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.794 1.858 -0.040 1.761 1.742 1.745 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.819 1.857 -0.044 1.781 1.734 1.770 -0.109 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.784 1.858 -0.038 1.763 1.713 1.758 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.823 1.860 -0.046 1.778 1.730 1.781 -0.108 -0.098 -0.109 0.007 0.008 0.006 0.008 0.007 32 6.820 1.860 -0.045 1.776 1.730 1.779 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.785 1.860 -0.039 1.735 1.756 1.740 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.814 1.860 -0.044 1.769 1.731 1.776 -0.106 -0.098 -0.107 0.007 0.007 0.005 0.007 0.006 35 6.816 1.860 -0.044 1.770 1.734 1.775 -0.106 -0.099 -0.107 0.007 0.008 0.005 0.007 0.006 36 6.790 1.860 -0.040 1.738 1.760 1.741 -0.097 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.773 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.825 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.757 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.175 0.392 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.223 14 11.168 0.303 0.296 1.981 1.969 1.970 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.209 15 11.190 0.366 0.220 1.974 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.234 0.221 16 11.191 0.366 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.234 0.221 17 11.167 0.302 0.296 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 18 11.176 0.394 0.194 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.009 0.006 0.008 0.213 0.230 0.223 19 11.172 0.306 0.302 1.974 1.977 1.966 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.232 0.219 20 11.171 0.304 0.302 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 21 11.209 0.357 0.234 1.972 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.234 22 11.170 0.326 0.286 1.972 1.979 1.969 1.971 1.978 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.217 23 11.169 0.324 0.285 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.208 0.232 0.218 24 11.210 0.354 0.236 1.973 1.980 1.975 1.982 1.974 0.006 0.005 0.007 0.003 0.006 0.242 0.235 0.235 37 11.233 0.440 0.183 1.978 1.980 1.977 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.231 38 11.184 0.360 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 40 11.234 0.440 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.235 0.227 0.231 41 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 42 11.188 0.366 0.219 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.229 43 11.189 0.373 0.215 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.228 0.230 44 11.192 0.344 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 45 11.194 0.343 0.237 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.190 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.228 0.230 47 11.216 0.387 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.233 0.234 48 11.214 0.386 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.233 0.234 61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.162 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.175 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 66 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 11.180 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 72 11.169 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.072 0.504 0.035 0.205 0.244 0.209 0.114 0.072 0.114 0.145 0.112 0.068 0.106 0.143 134 2.072 0.508 0.035 0.206 0.244 0.209 0.115 0.072 0.113 0.144 0.110 0.068 0.106 0.143 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 358 MB siesta: ============================== Begin CG move = 43 ============================== outcoor: Atomic coordinates (fractional): 0.46311685 0.42214272 0.38169850 1 1 O 0.50510833 0.92242656 0.38175723 1 2 O 0.99234367 0.17212034 0.38112924 1 3 O 0.97585940 0.67165652 0.38106812 1 4 O 0.64928590 0.15009652 0.38108410 1 5 O 0.64966308 0.66261389 0.38225276 1 6 O 0.81354108 0.41247719 0.38058347 1 7 O 0.80047650 0.93070521 0.38117555 1 8 O 0.16781423 0.43035970 0.38143148 1 9 O 0.15440324 0.91204326 0.38078156 1 10 O 0.31996570 0.16245215 0.38241969 1 11 O 0.31957177 0.64986501 0.38162402 1 12 O 0.64929966 0.32879893 0.37142303 2 13 Zn 0.66238262 0.80889204 0.36296969 2 14 Zn 0.98395191 0.33731370 0.37003090 2 15 Zn 0.98419472 0.83717839 0.37001499 2 16 Zn 0.30695225 0.30887840 0.36309304 2 17 Zn 0.31888108 0.82886940 0.37138947 2 18 Zn 0.45816202 0.08748799 0.36099594 2 19 Zn 0.50983921 0.58797012 0.36133241 2 20 Zn 0.15130777 0.07845366 0.37073525 2 21 Zn 0.12023419 0.59807714 0.36156755 2 22 Zn 0.84806530 0.09839461 0.36142267 2 23 Zn 0.81699217 0.57859096 0.36998266 2 24 Zn 0.64646845 0.32982363 0.32736231 1 25 O 0.65191800 0.82925621 0.32251052 1 26 O 0.98681797 0.33263190 0.32597995 1 27 O 0.98223752 0.83304803 0.32597025 1 28 O 0.31659585 0.32918003 0.32269063 1 29 O 0.32254100 0.82959700 0.32740534 1 30 O 0.48516426 0.08178537 0.32117948 1 31 O 0.48386670 0.58172432 0.32131922 1 32 O 0.15360090 0.08065392 0.32475037 1 33 O 0.15010608 0.58443829 0.32150416 1 34 O 0.81944068 0.08483997 0.32131864 1 35 O 0.81658502 0.58124723 0.32432850 1 36 O 0.81704071 0.41251618 0.31126715 2 37 Zn 0.82002119 0.91363457 0.30905452 2 38 Zn 0.14860985 0.41347086 0.30904108 2 39 Zn 0.15199460 0.91246913 0.31129083 2 40 Zn 0.48575943 0.41157179 0.30921175 2 41 Zn 0.48282752 0.91156955 0.30914624 2 42 Zn 0.65174478 0.17110827 0.30806460 2 43 Zn 0.65622054 0.66179860 0.30731180 2 44 Zn 0.31263181 0.16183004 0.30733863 2 45 Zn 0.31726079 0.67107864 0.30807789 2 46 Zn 0.99403159 0.17022718 0.30887641 2 47 Zn 0.97569598 0.67059468 0.30878811 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31737327 0.50260426 0.39234362 4 133 Al 0.65112533 0.00282208 0.39219665 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 44 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.7064 D Electric field for dipole correction = 0.000000 0.000000 0.001301 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2419 -118090.2598 -118090.2598 0.0116 -4.2326 Dipole moment in unit cell = 0.0000 -0.0000 -4.1887 D Electric field for dipole correction = 0.000000 0.000000 0.001158 Ry/Bohr/e siesta: 2 -118090.2481 -118090.2439 -118090.2439 0.0056 -4.2220 Dipole moment in unit cell = 0.0000 -0.0000 -4.5183 D Electric field for dipole correction = 0.000000 0.000000 0.001249 Ry/Bohr/e siesta: 3 -118090.2429 -118090.2542 -118090.2542 0.0070 -4.2336 Dipole moment in unit cell = 0.0000 -0.0000 -4.5771 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e siesta: 4 -118090.2424 -118090.2457 -118090.2457 0.0021 -4.2309 Dipole moment in unit cell = 0.0000 -0.0000 -4.5853 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 5 -118090.2424 -118090.2442 -118090.2442 0.0012 -4.2318 Dipole moment in unit cell = 0.0000 -0.0000 -4.5962 D Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e siesta: 6 -118090.2422 -118090.2425 -118090.2425 0.0004 -4.2336 Dipole moment in unit cell = 0.0000 -0.0000 -4.5992 D Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e siesta: E_KS(eV) = -118090.2425 siesta: Atomic forces (eV/Ang): 1 -0.007259 0.064981 0.042818 2 0.038966 0.034409 0.006760 3 -0.014098 -0.005340 -0.002575 4 -0.049994 0.065328 -0.001406 5 -0.001899 -0.059752 -0.023125 6 -0.014025 0.003171 0.029019 7 0.010588 -0.017984 -0.022100 8 -0.009511 0.022497 0.028359 9 0.038513 0.050204 0.023668 10 0.018499 -0.047387 -0.014125 11 0.012356 -0.014611 -0.018044 12 0.004717 0.068444 -0.053662 13 0.014821 0.038164 0.004814 14 -0.085846 0.089212 -0.063526 15 0.022321 0.020802 0.009263 16 0.035506 -0.002751 0.015339 17 -0.016442 0.047085 -0.037056 18 0.019330 0.013196 0.033449 19 -0.112081 0.055512 0.145195 20 -0.002870 -0.023545 -0.031011 21 0.081370 0.031173 -0.022832 22 0.085644 -0.014588 -0.082595 23 0.016867 -0.000883 -0.018314 24 0.013158 -0.029218 -0.022480 25 -0.011766 -0.025015 0.011381 26 0.010197 -0.010096 0.011481 27 -0.006041 0.079351 0.003019 28 -0.028384 0.049938 0.001987 29 0.020776 -0.002310 -0.048073 30 0.012236 -0.007966 0.031046 31 0.009678 0.000285 -0.069775 32 0.002331 0.024302 -0.014727 33 -0.071854 0.028398 0.006488 34 -0.048072 0.061490 0.001112 35 -0.006811 0.036222 0.034976 36 -0.022928 -0.007238 0.078020 37 -0.004651 -0.011815 0.019677 38 0.000133 0.023642 -0.016667 39 0.025172 0.028457 0.002334 40 -0.005445 0.037316 0.021144 41 0.011190 -0.001435 -0.009362 42 -0.011502 -0.004964 0.008253 43 -0.013998 0.050302 -0.019399 44 0.043037 0.012038 -0.004885 45 -0.076140 0.022122 0.003643 46 0.004396 0.021484 0.000835 47 0.016555 -0.015511 0.011221 48 -0.002704 -0.025640 0.012462 49 -0.078203 -0.084533 0.922686 50 -0.033472 -0.049937 0.303693 51 0.031941 -0.042342 0.312525 52 0.081827 -0.086483 0.933879 53 0.031658 -0.064412 0.437697 54 -0.033803 -0.069618 0.415587 55 -0.047789 0.094146 0.494399 56 -0.016365 0.039227 0.207550 57 0.083245 0.086992 0.560175 58 -0.072856 0.083855 0.554587 59 0.012410 0.040433 0.200834 60 0.044097 0.093742 0.482367 61 0.060226 0.023699 0.016770 62 0.071874 -0.082288 -0.064987 63 0.021185 0.009610 -0.076407 64 -0.012325 0.003116 -0.077700 65 -0.067532 -0.077135 -0.069635 66 -0.055065 0.019350 0.010826 67 -0.029956 0.007401 -0.218657 68 -0.099177 0.036120 -0.267061 69 -0.068787 -0.015334 -0.182301 70 0.070787 -0.001192 -0.189333 71 0.098638 0.034504 -0.261220 72 0.034844 0.016208 -0.220179 73 -0.011450 0.005581 0.041943 74 -0.011704 0.011192 0.025225 75 0.004367 0.005757 0.067639 76 0.000992 0.006107 0.070036 77 0.013496 0.009986 0.020942 78 0.014257 0.003247 0.040770 79 0.009433 0.000984 0.091074 80 0.017410 -0.003813 0.062677 81 0.006786 0.006180 0.043421 82 -0.006108 0.004915 0.046196 83 -0.014978 -0.002855 0.063861 84 -0.008556 -0.002827 0.097260 85 0.005309 0.042489 0.061412 86 -0.003708 0.043964 0.060791 87 -0.016445 0.036532 0.047802 88 -0.012555 0.044598 0.048077 89 0.009008 0.042683 0.050469 90 0.013256 0.031898 0.047608 91 -0.014313 -0.017540 -0.133563 92 -0.007389 -0.020693 -0.130940 93 0.007255 -0.016506 -0.127940 94 0.016140 -0.024061 -0.141314 95 0.006131 -0.024645 -0.149354 96 -0.009243 -0.023109 -0.147006 97 0.003504 0.023172 0.172667 98 0.003359 0.019982 0.171059 99 -0.000966 0.021796 0.167184 100 0.000979 0.020956 0.166400 101 -0.001925 0.020202 0.171819 102 -0.002741 0.022493 0.173104 103 0.000197 -0.019308 0.025038 104 -0.001008 -0.019635 0.028017 105 -0.002309 -0.018399 0.029760 106 0.000480 -0.018183 0.028909 107 0.002488 -0.018299 0.027931 108 0.001740 -0.018370 0.025814 109 0.000192 -0.167413 -0.175750 110 -0.000320 -0.166080 -0.176225 111 -0.002378 -0.168591 -0.173106 112 -0.002177 -0.165784 -0.174154 113 0.001122 -0.166207 -0.175020 114 0.001570 -0.168240 -0.173387 115 -0.001300 0.068067 -0.204017 116 -0.000033 0.068146 -0.203517 117 0.001998 0.068558 -0.204749 118 0.000700 0.066864 -0.207866 119 -0.001001 0.066061 -0.208002 120 -0.002540 0.068451 -0.205034 121 -0.000209 0.066535 -0.341366 122 -0.000038 0.066585 -0.339004 123 -0.000566 0.067165 -0.336544 124 -0.000442 0.067564 -0.336096 125 0.000676 0.066029 -0.349690 126 0.000720 0.064936 -0.351118 127 -0.000010 -0.029744 -0.204492 128 0.000016 -0.030115 -0.206999 129 -0.000045 -0.030748 -0.209517 130 -0.000117 -0.030696 -0.209195 131 0.000073 -0.028746 -0.196179 132 0.000033 -0.028667 -0.195486 133 -0.005137 -0.109612 0.012004 134 -0.063210 -0.000754 -0.025120 ---------------------------------------- Tot -0.089798 0.456640 0.003278 ---------------------------------------- Max 0.933879 Res 0.123663 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.145195 constrained Stress-tensor-Voigt (kbar): -17.71 -18.28 -7.68 -0.03 -0.73 0.03 (Free)E + p*V (eV/cell) -118042.0861 Target enthalpy (eV/cell) -118090.2425 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.754 1.813 -0.019 1.734 1.745 1.731 -0.095 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.752 1.812 -0.018 1.734 1.742 1.730 -0.095 -0.084 -0.098 0.006 0.004 0.003 0.006 0.007 3 6.781 1.860 -0.036 1.668 1.867 1.686 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.780 1.860 -0.036 1.668 1.865 1.685 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.759 1.807 -0.018 1.719 1.744 1.755 -0.099 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.769 1.879 -0.042 1.673 1.803 1.702 -0.074 -0.126 -0.082 0.006 0.007 0.007 0.008 0.006 7 6.791 1.842 -0.030 1.693 1.923 1.639 -0.081 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.771 1.818 -0.023 1.741 1.747 1.745 -0.097 -0.085 -0.105 0.007 0.005 0.004 0.006 0.008 9 6.768 1.817 -0.022 1.740 1.746 1.742 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.791 1.842 -0.030 1.692 1.925 1.639 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.768 1.879 -0.042 1.673 1.803 1.703 -0.074 -0.126 -0.083 0.006 0.007 0.007 0.008 0.006 12 6.759 1.807 -0.017 1.722 1.743 1.754 -0.100 -0.083 -0.093 0.008 0.007 0.003 0.003 0.006 25 6.784 1.858 -0.038 1.762 1.715 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.781 1.735 1.770 -0.108 -0.100 -0.105 0.006 0.008 0.006 0.008 0.007 27 6.794 1.858 -0.040 1.760 1.742 1.746 -0.101 -0.105 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.794 1.858 -0.040 1.760 1.742 1.745 -0.101 -0.105 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.819 1.857 -0.044 1.781 1.734 1.771 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.784 1.857 -0.038 1.763 1.713 1.758 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.823 1.860 -0.046 1.777 1.731 1.781 -0.108 -0.098 -0.109 0.007 0.008 0.006 0.007 0.007 32 6.820 1.860 -0.045 1.776 1.730 1.779 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.786 1.860 -0.039 1.735 1.757 1.740 -0.095 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.814 1.860 -0.044 1.769 1.731 1.776 -0.106 -0.098 -0.108 0.007 0.007 0.005 0.007 0.006 35 6.815 1.860 -0.044 1.770 1.733 1.775 -0.106 -0.098 -0.108 0.007 0.007 0.005 0.007 0.006 36 6.790 1.859 -0.040 1.738 1.760 1.741 -0.097 -0.108 -0.097 0.006 0.007 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.760 1.751 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.825 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.763 1.757 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.175 0.392 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.223 14 11.167 0.302 0.297 1.981 1.969 1.970 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.209 15 11.191 0.366 0.221 1.974 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.234 0.221 16 11.191 0.366 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.234 0.221 17 11.166 0.302 0.296 1.981 1.969 1.970 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 18 11.176 0.394 0.194 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.009 0.006 0.008 0.213 0.230 0.223 19 11.171 0.304 0.303 1.974 1.977 1.966 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.232 0.219 20 11.172 0.304 0.302 1.973 1.977 1.967 1.971 1.978 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 21 11.209 0.357 0.234 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.234 22 11.170 0.325 0.286 1.972 1.979 1.969 1.971 1.978 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.217 23 11.169 0.324 0.286 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.208 0.232 0.217 24 11.210 0.353 0.236 1.973 1.980 1.975 1.981 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.233 0.439 0.183 1.978 1.980 1.976 1.980 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.231 38 11.184 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 40 11.234 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.231 41 11.190 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 42 11.188 0.366 0.219 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.229 43 11.189 0.373 0.215 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.228 0.230 44 11.192 0.344 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 45 11.193 0.343 0.237 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.190 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.228 0.230 47 11.216 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.233 0.234 48 11.214 0.386 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.233 0.234 61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.229 0.231 65 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 66 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 11.180 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.230 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 72 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.073 0.504 0.035 0.205 0.244 0.209 0.115 0.073 0.114 0.145 0.112 0.068 0.106 0.143 134 2.073 0.506 0.035 0.206 0.244 0.209 0.115 0.072 0.113 0.144 0.110 0.068 0.107 0.144 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 16. Mean atomic displacement = 0.0073 * Maximum dynamic memory allocated = 359 MB siesta: ============================== Begin CG move = 44 ============================== outcoor: Atomic coordinates (fractional): 0.46315471 0.42272730 0.38176518 1 1 O 0.50545753 0.92247725 0.38175662 1 2 O 0.99251333 0.17220404 0.38114578 1 3 O 0.97573601 0.67223962 0.38106092 1 4 O 0.64946841 0.14956648 0.38098379 1 5 O 0.64936798 0.66270532 0.38229429 1 6 O 0.81358135 0.41209362 0.38056430 1 7 O 0.80076997 0.93122827 0.38122184 1 8 O 0.16802147 0.43055507 0.38146395 1 9 O 0.15476411 0.91157080 0.38080850 1 10 O 0.31961382 0.16280360 0.38244548 1 11 O 0.31952850 0.65000179 0.38150086 1 12 O 0.64927603 0.32881471 0.37141101 2 13 Zn 0.66178344 0.80935700 0.36288274 2 14 Zn 0.98442039 0.33744262 0.37007494 2 15 Zn 0.98419249 0.83752633 0.37004045 2 16 Zn 0.30745210 0.30941473 0.36300492 2 17 Zn 0.31944880 0.82905285 0.37147476 2 18 Zn 0.45711099 0.08831937 0.36108277 2 19 Zn 0.50993227 0.58776354 0.36125851 2 20 Zn 0.15155967 0.07837405 0.37072310 2 21 Zn 0.12057302 0.59797084 0.36146921 2 22 Zn 0.84853221 0.09809494 0.36141760 2 23 Zn 0.81713882 0.57842707 0.37008657 2 24 Zn 0.64622423 0.32964454 0.32738914 1 25 O 0.65209503 0.82923312 0.32245224 1 26 O 0.98684253 0.33359798 0.32597164 1 27 O 0.98186006 0.83382930 0.32600794 1 28 O 0.31686992 0.32923195 0.32258027 1 29 O 0.32258850 0.82959625 0.32748392 1 30 O 0.48529845 0.08178335 0.32108581 1 31 O 0.48382046 0.58191014 0.32127198 1 32 O 0.15288224 0.08104222 0.32484528 1 33 O 0.14938219 0.58514873 0.32142723 1 34 O 0.81976807 0.08537451 0.32128717 1 35 O 0.81650924 0.58134022 0.32455151 1 36 O 0.81693833 0.41261905 0.31130548 2 37 Zn 0.81998907 0.91399681 0.30900485 2 38 Zn 0.14883736 0.41382742 0.30905957 2 39 Zn 0.15204146 0.91265795 0.31133641 2 40 Zn 0.48601554 0.41161772 0.30920402 2 41 Zn 0.48262170 0.91145537 0.30915840 2 42 Zn 0.65170483 0.17116161 0.30801102 2 43 Zn 0.65684290 0.66174904 0.30731881 2 44 Zn 0.31178705 0.16181683 0.30734812 2 45 Zn 0.31717784 0.67124138 0.30806805 2 46 Zn 0.99370029 0.17064845 0.30891367 2 47 Zn 0.97499044 0.67066740 0.30881789 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31718731 0.50208099 0.39238766 4 133 Al 0.65077221 0.00274020 0.39225695 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 45 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.4292 D Electric field for dipole correction = 0.000000 0.000000 0.001224 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2504 -118090.2231 -118090.2231 0.0254 -4.2265 Dipole moment in unit cell = 0.0000 -0.0000 -5.1047 D Electric field for dipole correction = 0.000000 0.000000 0.001411 Ry/Bohr/e siesta: 2 -118090.2519 -118090.2401 -118090.2401 0.0064 -4.2030 Dipole moment in unit cell = 0.0000 -0.0000 -4.8593 D Electric field for dipole correction = 0.000000 0.000000 0.001343 Ry/Bohr/e siesta: 3 -118090.2474 -118090.2357 -118090.2357 0.0085 -4.2213 Dipole moment in unit cell = 0.0000 -0.0000 -4.5752 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e siesta: 4 -118090.2476 -118090.2440 -118090.2440 0.0019 -4.2300 Dipole moment in unit cell = 0.0000 -0.0000 -4.5555 D Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e siesta: 5 -118090.2478 -118090.2447 -118090.2447 0.0014 -4.2324 Dipole moment in unit cell = 0.0000 -0.0000 -4.5720 D Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e siesta: 6 -118090.2473 -118090.2462 -118090.2462 0.0007 -4.2339 Dipole moment in unit cell = 0.0000 -0.0000 -4.5784 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e siesta: 7 -118090.2473 -118090.2464 -118090.2464 0.0005 -4.2301 Dipole moment in unit cell = 0.0000 -0.0000 -4.5777 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e siesta: E_KS(eV) = -118090.2467 siesta: Atomic forces (eV/Ang): 1 0.049727 -0.047283 0.014860 2 -0.071501 0.007611 -0.009459 3 0.014911 -0.007635 -0.008823 4 0.025982 -0.062761 -0.058780 5 -0.042239 0.038866 -0.038462 6 0.009378 0.049740 -0.041926 7 0.023931 0.019112 -0.011158 8 -0.060511 -0.028822 0.030936 9 -0.056473 -0.034862 -0.012136 10 0.011297 0.075810 -0.016897 11 -0.038375 0.085995 0.025393 12 -0.008504 -0.110026 -0.011378 13 0.014826 -0.010298 0.008097 14 0.003357 -0.053949 0.018238 15 -0.037521 -0.013062 -0.008881 16 0.022335 -0.035641 -0.003546 17 -0.062478 -0.059420 -0.029053 18 -0.008310 -0.051778 0.030690 19 -0.019586 -0.136918 -0.021569 20 0.009008 0.047822 0.037596 21 -0.009581 -0.014893 -0.003357 22 -0.029973 0.095824 0.060520 23 -0.049379 0.022178 0.000357 24 -0.022098 0.037256 -0.009766 25 0.002110 0.007201 0.013142 26 -0.006265 0.006000 -0.004405 27 0.016194 0.034786 0.019860 28 -0.001527 0.001682 -0.024651 29 -0.010377 0.003020 -0.004519 30 0.000623 0.010033 0.007753 31 -0.072364 0.015795 0.049747 32 0.016299 0.010466 -0.033267 33 -0.033714 0.004512 0.006397 34 0.012432 0.024791 -0.017955 35 -0.044218 0.018420 0.036495 36 -0.024049 -0.037176 0.033783 37 -0.019809 -0.006834 0.011003 38 -0.007730 0.026540 0.003340 39 0.022751 0.034749 -0.026000 40 -0.015296 0.003351 0.012067 41 0.003824 0.013148 -0.026273 42 0.009506 0.016421 0.003816 43 -0.008076 0.030007 -0.010921 44 0.060052 0.019134 -0.008846 45 -0.083225 -0.004935 -0.013854 46 0.007302 0.005018 0.005121 47 0.050543 -0.025121 -0.020990 48 0.052139 0.037678 0.011062 49 -0.082469 -0.078926 0.937620 50 -0.034801 -0.046999 0.283485 51 0.034090 -0.040555 0.317790 52 0.084384 -0.081837 0.947934 53 0.035532 -0.064221 0.433219 54 -0.035220 -0.073513 0.413085 55 -0.044669 0.097493 0.474077 56 -0.009823 0.035036 0.215814 57 0.085129 0.091838 0.567099 58 -0.084068 0.085568 0.566693 59 0.005725 0.038914 0.208702 60 0.043331 0.094586 0.478943 61 0.062359 0.025291 0.014691 62 0.072831 -0.081688 -0.074144 63 0.018656 0.006750 -0.069281 64 -0.013176 0.003291 -0.074240 65 -0.069912 -0.076289 -0.072701 66 -0.055168 0.019543 0.013319 67 -0.030279 0.007163 -0.217171 68 -0.096782 0.037354 -0.267292 69 -0.065436 -0.016633 -0.180806 70 0.072132 -0.001508 -0.187359 71 0.096571 0.034532 -0.264204 72 0.030873 0.018059 -0.218245 73 -0.011517 0.005499 0.041838 74 -0.011880 0.010673 0.025396 75 0.004419 0.006302 0.067344 76 0.001492 0.006252 0.070172 77 0.013168 0.009669 0.020194 78 0.013726 0.003561 0.040694 79 0.009658 0.001090 0.090510 80 0.016947 -0.003787 0.061627 81 0.006358 0.006775 0.043604 82 -0.006309 0.004914 0.046856 83 -0.014484 -0.002661 0.064216 84 -0.007901 -0.003246 0.096942 85 0.005618 0.042228 0.061744 86 -0.003661 0.043837 0.060689 87 -0.016589 0.036370 0.048051 88 -0.012533 0.045033 0.048240 89 0.008886 0.042495 0.050300 90 0.013192 0.032052 0.047368 91 -0.014172 -0.017611 -0.133454 92 -0.006906 -0.020509 -0.130999 93 0.007312 -0.016430 -0.128440 94 0.015930 -0.023984 -0.141472 95 0.005913 -0.024696 -0.149374 96 -0.009527 -0.023202 -0.146539 97 0.003517 0.023199 0.172432 98 0.003332 0.019894 0.170872 99 -0.001035 0.021908 0.167043 100 0.000924 0.021029 0.166349 101 -0.001870 0.020248 0.171713 102 -0.002707 0.022493 0.172986 103 0.000184 -0.019358 0.024947 104 -0.001001 -0.019667 0.027975 105 -0.002266 -0.018418 0.029704 106 0.000539 -0.018188 0.028731 107 0.002466 -0.018305 0.027892 108 0.001673 -0.018422 0.025542 109 0.000134 -0.167485 -0.175767 110 -0.000340 -0.166103 -0.176281 111 -0.002343 -0.168680 -0.173068 112 -0.002132 -0.165797 -0.174206 113 0.001139 -0.166239 -0.175073 114 0.001545 -0.168291 -0.173446 115 -0.001296 0.068072 -0.204051 116 0.000029 0.068256 -0.203567 117 0.001987 0.068584 -0.204790 118 0.000655 0.066939 -0.207879 119 -0.000990 0.066043 -0.207992 120 -0.002548 0.068558 -0.204971 121 -0.000193 0.066562 -0.341350 122 -0.000033 0.066592 -0.338985 123 -0.000571 0.067183 -0.336515 124 -0.000441 0.067580 -0.336056 125 0.000658 0.066079 -0.349671 126 0.000734 0.064937 -0.351107 127 -0.000008 -0.029753 -0.204558 128 0.000014 -0.030127 -0.207063 129 -0.000045 -0.030757 -0.209580 130 -0.000115 -0.030707 -0.209258 131 0.000071 -0.028754 -0.196246 132 0.000032 -0.028682 -0.195547 133 0.054913 0.222950 0.018073 134 0.066142 0.012708 -0.050159 ---------------------------------------- Tot -0.256947 0.131510 -0.036992 ---------------------------------------- Max 0.947934 Res 0.124397 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.222950 constrained Stress-tensor-Voigt (kbar): -17.81 -18.12 -7.62 -0.06 -0.79 0.01 (Free)E + p*V (eV/cell) -118042.2180 Target enthalpy (eV/cell) -118090.2467 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.757 1.813 -0.019 1.737 1.744 1.733 -0.096 -0.084 -0.100 0.006 0.005 0.003 0.006 0.008 2 6.755 1.812 -0.019 1.736 1.743 1.733 -0.095 -0.084 -0.099 0.006 0.004 0.003 0.006 0.008 3 6.781 1.860 -0.036 1.667 1.866 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.779 1.860 -0.036 1.666 1.865 1.686 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.761 1.808 -0.018 1.722 1.744 1.755 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.767 1.880 -0.041 1.672 1.802 1.702 -0.074 -0.126 -0.082 0.005 0.007 0.007 0.008 0.006 7 6.791 1.842 -0.030 1.694 1.924 1.638 -0.081 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.769 1.817 -0.023 1.742 1.746 1.743 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.771 1.817 -0.023 1.742 1.745 1.745 -0.097 -0.085 -0.105 0.007 0.005 0.004 0.007 0.008 10 6.791 1.842 -0.030 1.693 1.925 1.639 -0.081 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 11 6.769 1.880 -0.042 1.674 1.802 1.704 -0.074 -0.125 -0.083 0.006 0.007 0.007 0.008 0.006 12 6.755 1.807 -0.017 1.716 1.743 1.754 -0.098 -0.083 -0.093 0.008 0.007 0.003 0.003 0.006 25 6.784 1.858 -0.038 1.763 1.715 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.781 1.735 1.771 -0.109 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.794 1.858 -0.040 1.761 1.743 1.744 -0.101 -0.105 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.794 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.781 1.733 1.771 -0.109 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.784 1.858 -0.038 1.762 1.714 1.758 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.820 1.860 -0.045 1.776 1.730 1.779 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.820 1.860 -0.045 1.776 1.730 1.779 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.786 1.860 -0.039 1.736 1.756 1.740 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.815 1.860 -0.044 1.770 1.731 1.776 -0.106 -0.098 -0.108 0.007 0.007 0.005 0.007 0.006 35 6.816 1.860 -0.044 1.770 1.734 1.775 -0.106 -0.099 -0.107 0.007 0.008 0.005 0.007 0.006 36 6.790 1.860 -0.040 1.739 1.758 1.742 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.175 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.222 14 11.168 0.304 0.296 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 15 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.234 0.221 16 11.190 0.365 0.221 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.221 17 11.166 0.301 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 18 11.175 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.009 0.006 0.008 0.214 0.230 0.223 19 11.174 0.307 0.302 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 20 11.173 0.306 0.301 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 21 11.209 0.357 0.234 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.234 22 11.171 0.327 0.284 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.208 0.232 0.218 23 11.168 0.324 0.285 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.209 0.232 0.217 24 11.210 0.355 0.235 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.006 0.242 0.235 0.235 37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.234 0.227 0.231 38 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 40 11.235 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.235 0.227 0.231 41 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 42 11.189 0.367 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 43 11.188 0.372 0.215 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.192 0.343 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.235 45 11.194 0.344 0.236 1.977 1.980 1.974 1.979 1.978 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.190 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.228 0.230 47 11.216 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.233 0.235 48 11.215 0.386 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.233 0.234 61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.162 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.175 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 66 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.180 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.071 0.503 0.035 0.206 0.244 0.209 0.115 0.072 0.112 0.144 0.111 0.068 0.107 0.144 134 2.068 0.504 0.035 0.206 0.244 0.209 0.114 0.072 0.113 0.144 0.110 0.068 0.107 0.143 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 360 MB siesta: ============================== Begin CG move = 45 ============================== outcoor: Atomic coordinates (fractional): 0.46314482 0.42257460 0.38174776 1 1 O 0.50536632 0.92246401 0.38175678 1 2 O 0.99246901 0.17218218 0.38114146 1 3 O 0.97576824 0.67208731 0.38106280 1 4 O 0.64942074 0.14970493 0.38100999 1 5 O 0.64944506 0.66268143 0.38228344 1 6 O 0.81357083 0.41219381 0.38056931 1 7 O 0.80069331 0.93109164 0.38120975 1 8 O 0.16796734 0.43050403 0.38145547 1 9 O 0.15466985 0.91169422 0.38080146 1 10 O 0.31970574 0.16271180 0.38243874 1 11 O 0.31953980 0.64996606 0.38153303 1 12 O 0.64928220 0.32881059 0.37141415 2 13 Zn 0.66193996 0.80923555 0.36290545 2 14 Zn 0.98429802 0.33740895 0.37006343 2 15 Zn 0.98419307 0.83743544 0.37003380 2 16 Zn 0.30732154 0.30927463 0.36302794 2 17 Zn 0.31930050 0.82900493 0.37145248 2 18 Zn 0.45738554 0.08810220 0.36106009 2 19 Zn 0.50990796 0.58781750 0.36127781 2 20 Zn 0.15149387 0.07839484 0.37072627 2 21 Zn 0.12048452 0.59799861 0.36149490 2 22 Zn 0.84841025 0.09817322 0.36141892 2 23 Zn 0.81710051 0.57846988 0.37005943 2 24 Zn 0.64628802 0.32969132 0.32738213 1 25 O 0.65204879 0.82923915 0.32246747 1 26 O 0.98683611 0.33334563 0.32597381 1 27 O 0.98195866 0.83362522 0.32599810 1 28 O 0.31679833 0.32921839 0.32260910 1 29 O 0.32257609 0.82959645 0.32746339 1 30 O 0.48526340 0.08178387 0.32111028 1 31 O 0.48383253 0.58186160 0.32128432 1 32 O 0.15306996 0.08094079 0.32482049 1 33 O 0.14957128 0.58496316 0.32144732 1 34 O 0.81968255 0.08523488 0.32129539 1 35 O 0.81652903 0.58131593 0.32449326 1 36 O 0.81696508 0.41259218 0.31129547 2 37 Zn 0.81999746 0.91390219 0.30901782 2 38 Zn 0.14877793 0.41373428 0.30905474 2 39 Zn 0.15202922 0.91260862 0.31132450 2 40 Zn 0.48594864 0.41160573 0.30920604 2 41 Zn 0.48267547 0.91148520 0.30915522 2 42 Zn 0.65171527 0.17114768 0.30802501 2 43 Zn 0.65668033 0.66176199 0.30731698 2 44 Zn 0.31200771 0.16182028 0.30734564 2 45 Zn 0.31719951 0.67119887 0.30807062 2 46 Zn 0.99378683 0.17053841 0.30890394 2 47 Zn 0.97517474 0.67064840 0.30881011 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31723589 0.50221768 0.39237616 4 133 Al 0.65086445 0.00276159 0.39224120 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 46 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.6186 D Electric field for dipole correction = 0.000000 0.000000 0.001277 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2478 -118090.2530 -118090.2530 0.0237 -4.2270 Dipole moment in unit cell = 0.0000 -0.0000 -4.4479 D Electric field for dipole correction = 0.000000 0.000000 0.001229 Ry/Bohr/e siesta: 2 -118090.2494 -118090.2486 -118090.2486 0.0019 -4.2295 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: 3 -118090.2488 -118090.2495 -118090.2495 0.0049 -4.2297 Dipole moment in unit cell = 0.0000 -0.0000 -4.5871 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 4 -118090.2479 -118090.2479 -118090.2479 0.0006 -4.2326 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: 5 -118090.2479 -118090.2479 -118090.2479 0.0006 -4.2324 Dipole moment in unit cell = 0.0000 -0.0000 -4.5803 D Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e siesta: 6 -118090.2480 -118090.2479 -118090.2479 0.0002 -4.2319 Dipole moment in unit cell = 0.0000 -0.0000 -4.5779 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e siesta: E_KS(eV) = -118090.2479 siesta: Atomic forces (eV/Ang): 1 0.033212 -0.016404 0.022384 2 -0.041624 0.014664 -0.005030 3 0.006543 -0.007402 -0.008358 4 0.008740 -0.030883 -0.044515 5 -0.031701 0.015911 -0.034619 6 0.002943 0.037872 -0.025065 7 0.020933 0.009107 -0.013674 8 -0.047898 -0.016313 0.029684 9 -0.031788 -0.014416 -0.001979 10 0.012682 0.044504 -0.016266 11 -0.025123 0.060348 0.015307 12 -0.004433 -0.065867 -0.020919 13 0.015230 0.001848 0.006948 14 -0.021045 -0.014496 0.005895 15 -0.016882 -0.003476 -0.003909 16 0.026797 -0.027836 0.000935 17 -0.051099 -0.032905 -0.024610 18 -0.005557 -0.039655 0.030621 19 -0.042472 -0.088907 0.018936 20 0.005180 0.029377 0.021890 21 0.009838 -0.002879 -0.007792 22 -0.004932 0.069523 0.026896 23 -0.032982 0.015810 -0.003788 24 -0.014905 0.021386 -0.013928 25 -0.000214 -0.001489 0.011753 26 -0.002295 0.002921 -0.001188 27 0.009606 0.044644 0.016359 28 -0.008630 0.013726 -0.017603 29 -0.002588 0.002925 -0.015726 30 0.003674 0.004460 0.013814 31 -0.050674 0.012033 0.020391 32 0.012301 0.013846 -0.028587 33 -0.046011 0.009579 0.006191 34 -0.001805 0.033653 -0.013362 35 -0.035128 0.023174 0.035978 36 -0.023458 -0.028949 0.042940 37 -0.016624 -0.007424 0.014073 38 -0.008835 0.026328 -0.002825 39 0.021545 0.032716 -0.019100 40 -0.013088 0.016533 0.015811 41 0.003932 0.007947 -0.020573 42 0.005021 0.010739 0.004960 43 -0.011014 0.036026 -0.013136 44 0.053277 0.017959 -0.007510 45 -0.086299 0.002326 -0.009149 46 0.005993 0.008407 0.003126 47 0.044851 -0.021231 -0.014112 48 0.037094 0.022518 0.009410 49 -0.081191 -0.080953 0.934061 50 -0.034699 -0.047146 0.288730 51 0.033838 -0.040833 0.316630 52 0.083408 -0.083293 0.944101 53 0.034194 -0.064616 0.434489 54 -0.034217 -0.072588 0.413598 55 -0.045451 0.096549 0.479732 56 -0.011634 0.036460 0.213448 57 0.084198 0.090789 0.565804 58 -0.080942 0.085094 0.563677 59 0.007576 0.039803 0.206515 60 0.043391 0.094171 0.479888 61 0.061846 0.024727 0.014959 62 0.072520 -0.081875 -0.072177 63 0.019253 0.007429 -0.071067 64 -0.012813 0.003305 -0.075128 65 -0.069213 -0.076589 -0.072114 66 -0.055251 0.019535 0.012563 67 -0.030250 0.007193 -0.217589 68 -0.097378 0.037160 -0.267343 69 -0.066321 -0.016246 -0.181433 70 0.071695 -0.001427 -0.188014 71 0.097183 0.034630 -0.263698 72 0.031951 0.017476 -0.218832 73 -0.011522 0.005547 0.042128 74 -0.011732 0.010810 0.025471 75 0.004486 0.006284 0.067826 76 0.001257 0.006289 0.070532 77 0.013232 0.009771 0.020641 78 0.013898 0.003525 0.041158 79 0.009702 0.001012 0.091168 80 0.017049 -0.003944 0.062191 81 0.006449 0.006613 0.043916 82 -0.006118 0.004903 0.046964 83 -0.014697 -0.002845 0.064407 84 -0.008207 -0.003147 0.097350 85 0.005532 0.042285 0.061480 86 -0.003679 0.043897 0.060537 87 -0.016563 0.036382 0.047728 88 -0.012551 0.044919 0.047964 89 0.008929 0.042509 0.050118 90 0.013229 0.032026 0.047255 91 -0.014210 -0.017586 -0.133664 92 -0.007041 -0.020539 -0.131106 93 0.007286 -0.016463 -0.128408 94 0.015990 -0.024019 -0.141573 95 0.005985 -0.024673 -0.149545 96 -0.009452 -0.023154 -0.146821 97 0.003504 0.023219 0.172669 98 0.003353 0.019928 0.171124 99 -0.001021 0.021889 0.167258 100 0.000936 0.021009 0.166574 101 -0.001888 0.020255 0.171917 102 -0.002717 0.022492 0.173212 103 0.000187 -0.019348 0.025173 104 -0.001011 -0.019695 0.028141 105 -0.002267 -0.018427 0.029903 106 0.000523 -0.018243 0.028952 107 0.002462 -0.018326 0.028089 108 0.001697 -0.018436 0.025797 109 0.000150 -0.167433 -0.175892 110 -0.000338 -0.166060 -0.176413 111 -0.002351 -0.168626 -0.173220 112 -0.002141 -0.165765 -0.174330 113 0.001134 -0.166204 -0.175185 114 0.001554 -0.168238 -0.173582 115 -0.001294 0.068041 -0.204156 116 0.000014 0.068208 -0.203667 117 0.001993 0.068543 -0.204895 118 0.000666 0.066902 -0.207988 119 -0.000996 0.066017 -0.208108 120 -0.002545 0.068510 -0.205114 121 -0.000189 0.066624 -0.340961 122 -0.000026 0.066645 -0.338599 123 -0.000573 0.067246 -0.336120 124 -0.000438 0.067628 -0.335671 125 0.000669 0.066126 -0.349281 126 0.000723 0.065002 -0.350703 127 -0.000008 -0.029809 -0.204989 128 0.000015 -0.030184 -0.207495 129 -0.000046 -0.030814 -0.210014 130 -0.000116 -0.030763 -0.209689 131 0.000071 -0.028809 -0.196675 132 0.000032 -0.028739 -0.195982 133 0.039571 0.140459 0.015309 134 0.033890 0.006883 -0.044187 ---------------------------------------- Tot -0.237589 0.219133 -0.013306 ---------------------------------------- Max 0.944101 Res 0.123158 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.140459 constrained Stress-tensor-Voigt (kbar): -17.77 -18.15 -7.64 -0.05 -0.77 0.01 (Free)E + p*V (eV/cell) -118042.2073 Target enthalpy (eV/cell) -118090.2479 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.756 1.813 -0.019 1.737 1.744 1.733 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.754 1.812 -0.019 1.736 1.743 1.732 -0.095 -0.084 -0.099 0.006 0.004 0.003 0.006 0.008 3 6.781 1.860 -0.036 1.668 1.867 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.779 1.860 -0.036 1.667 1.865 1.686 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.760 1.808 -0.018 1.722 1.744 1.755 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.767 1.880 -0.041 1.672 1.802 1.702 -0.074 -0.126 -0.082 0.005 0.007 0.007 0.008 0.006 7 6.791 1.842 -0.030 1.694 1.924 1.638 -0.081 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.770 1.817 -0.023 1.742 1.746 1.743 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.770 1.817 -0.023 1.742 1.745 1.745 -0.097 -0.085 -0.105 0.007 0.005 0.004 0.006 0.008 10 6.791 1.842 -0.030 1.693 1.925 1.639 -0.081 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 11 6.769 1.880 -0.042 1.674 1.802 1.704 -0.074 -0.126 -0.083 0.006 0.007 0.007 0.008 0.006 12 6.756 1.807 -0.017 1.717 1.743 1.754 -0.099 -0.083 -0.093 0.008 0.007 0.003 0.003 0.006 25 6.784 1.858 -0.038 1.762 1.715 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.781 1.735 1.771 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.794 1.858 -0.040 1.760 1.743 1.744 -0.101 -0.105 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.794 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.781 1.734 1.771 -0.109 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.784 1.858 -0.038 1.762 1.714 1.758 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.820 1.860 -0.045 1.776 1.730 1.779 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.820 1.860 -0.045 1.776 1.730 1.779 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.786 1.860 -0.039 1.736 1.756 1.740 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.815 1.860 -0.044 1.770 1.731 1.776 -0.106 -0.098 -0.108 0.007 0.007 0.005 0.007 0.006 35 6.816 1.860 -0.044 1.770 1.734 1.775 -0.106 -0.099 -0.107 0.007 0.008 0.005 0.007 0.006 36 6.790 1.860 -0.040 1.739 1.759 1.741 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.175 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.222 14 11.168 0.303 0.296 1.981 1.969 1.970 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 15 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.234 0.221 16 11.190 0.366 0.221 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.234 0.221 17 11.166 0.302 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 18 11.176 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.009 0.006 0.008 0.213 0.230 0.223 19 11.173 0.306 0.302 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 20 11.172 0.306 0.301 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 21 11.209 0.357 0.234 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.234 22 11.170 0.327 0.285 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.208 0.232 0.218 23 11.168 0.324 0.285 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.208 0.232 0.217 24 11.210 0.354 0.235 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.006 0.242 0.235 0.235 37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.234 0.227 0.231 38 11.184 0.360 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 40 11.235 0.441 0.182 1.978 1.980 1.977 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.235 0.227 0.231 41 11.190 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 42 11.189 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.229 43 11.188 0.372 0.215 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.228 0.230 44 11.192 0.344 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 45 11.194 0.344 0.236 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.190 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.228 0.230 47 11.216 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.233 0.235 48 11.215 0.386 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.233 0.234 61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.162 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.175 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 66 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 11.180 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.072 0.503 0.035 0.206 0.244 0.209 0.115 0.072 0.113 0.145 0.111 0.068 0.106 0.144 134 2.069 0.505 0.035 0.206 0.244 0.209 0.114 0.072 0.113 0.144 0.110 0.068 0.107 0.143 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 17. Mean atomic displacement = 0.0054 * Maximum dynamic memory allocated = 361 MB siesta: ============================== Begin CG move = 46 ============================== outcoor: Atomic coordinates (fractional): 0.46339684 0.42278190 0.38181433 1 1 O 0.50525850 0.92257936 0.38174935 1 2 O 0.99260374 0.17218127 0.38113833 1 3 O 0.97576462 0.67220619 0.38099620 1 4 O 0.64929487 0.14952324 0.38090852 1 5 O 0.64931085 0.66295866 0.38226985 1 6 O 0.81373828 0.41204776 0.38053995 1 7 O 0.80051241 0.93126723 0.38127592 1 8 O 0.16785383 0.43051923 0.38146971 1 9 O 0.15494778 0.91171583 0.38079263 1 10 O 0.31934556 0.16326148 0.38247387 1 11 O 0.31948612 0.64963905 0.38143891 1 12 O 0.64937627 0.32883005 0.37141765 2 13 Zn 0.66147857 0.80939166 0.36286817 2 14 Zn 0.98442573 0.33745552 0.37008102 2 15 Zn 0.98437923 0.83744943 0.37004847 2 16 Zn 0.30722651 0.30935674 0.36294699 2 17 Zn 0.31955942 0.82886108 0.37154044 2 18 Zn 0.45653737 0.08800003 0.36113237 2 19 Zn 0.50999298 0.58788699 0.36126995 2 20 Zn 0.15169477 0.07833565 0.37070890 2 21 Zn 0.12062776 0.59836373 0.36148128 2 22 Zn 0.84842459 0.09811175 0.36141092 2 23 Zn 0.81707324 0.57851339 0.37009427 2 24 Zn 0.64615843 0.32958837 0.32741279 1 25 O 0.65212560 0.82924472 0.32243522 1 26 O 0.98691614 0.33412262 0.32599254 1 27 O 0.98170035 0.83411810 0.32599302 1 28 O 0.31692399 0.32926333 0.32252901 1 29 O 0.32262669 0.82962305 0.32752410 1 30 O 0.48497955 0.08185566 0.32108992 1 31 O 0.48389427 0.58204289 0.32121919 1 32 O 0.15237139 0.08120244 0.32487901 1 33 O 0.14917898 0.58553952 0.32138811 1 34 O 0.81960870 0.08565555 0.32132966 1 35 O 0.81632530 0.58118945 0.32467084 1 36 O 0.81679517 0.41260119 0.31133543 2 37 Zn 0.81991885 0.91425157 0.30898778 2 38 Zn 0.14904786 0.41411936 0.30903748 2 39 Zn 0.15196231 0.91280775 0.31137072 2 40 Zn 0.48611046 0.41167793 0.30917295 2 41 Zn 0.48260261 0.91149032 0.30916860 2 42 Zn 0.65161732 0.17139376 0.30797837 2 43 Zn 0.65737919 0.66184471 0.30731006 2 44 Zn 0.31096136 0.16182743 0.30733771 2 45 Zn 0.31719789 0.67133512 0.30806987 2 46 Zn 0.99392659 0.17063084 0.30890356 2 47 Zn 0.97506398 0.67082287 0.30883901 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31741497 0.50279355 0.39242087 4 133 Al 0.65091614 0.00276031 0.39221046 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 47 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.5684 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 -118090.2532 -118090.2478 -118090.2478 0.0212 -4.2282 Dipole moment in unit cell = 0.0000 -0.0000 -4.5636 D Electric field for dipole correction = 0.000000 0.000000 0.001261 Ry/Bohr/e siesta: 2 -118090.2546 -118090.2514 -118090.2514 0.0047 -4.2298 Dipole moment in unit cell = 0.0000 -0.0000 -4.5649 D Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e siesta: 3 -118090.2539 -118090.2513 -118090.2513 0.0042 -4.2297 Dipole moment in unit cell = 0.0000 -0.0000 -4.5852 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 4 -118090.2524 -118090.2516 -118090.2516 0.0013 -4.2313 Dipole moment in unit cell = 0.0000 -0.0000 -4.5825 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 5 -118090.2524 -118090.2517 -118090.2517 0.0011 -4.2309 Dipole moment in unit cell = 0.0000 -0.0000 -4.5709 D Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e siesta: 6 -118090.2523 -118090.2519 -118090.2519 0.0003 -4.2292 Dipole moment in unit cell = 0.0000 -0.0000 -4.5777 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e siesta: E_KS(eV) = -118090.2520 siesta: Atomic forces (eV/Ang): 1 -0.012560 -0.000192 0.016397 2 -0.052566 0.004683 0.001803 3 -0.001414 -0.022932 -0.020965 4 0.001500 -0.030095 -0.020900 5 -0.042911 0.039651 -0.034616 6 0.016295 0.024435 -0.008384 7 0.000715 0.047376 0.001429 8 0.012380 -0.076116 0.004153 9 0.061310 0.050405 0.013105 10 0.006724 0.032823 -0.012697 11 -0.020819 0.029021 0.031403 12 -0.008921 0.102903 -0.046010 13 -0.010549 -0.009808 0.013410 14 0.044924 -0.019884 -0.004702 15 -0.012825 -0.019883 -0.014421 16 -0.008781 0.005978 -0.006360 17 -0.039126 0.037107 -0.016788 18 -0.013742 -0.013588 0.007923 19 -0.041158 -0.075513 -0.044482 20 0.019118 -0.005189 -0.024997 21 -0.044196 0.024493 0.006457 22 -0.007076 -0.019339 0.015757 23 -0.019783 0.039332 0.026894 24 -0.025833 0.000070 -0.010060 25 -0.001191 0.025683 0.002330 26 -0.003110 0.017753 -0.000928 27 0.030630 -0.012172 -0.010530 28 0.002918 -0.007816 -0.010285 29 -0.017309 0.008656 -0.002352 30 -0.012033 0.016643 0.007485 31 -0.077598 0.028918 0.052220 32 0.029249 0.012060 0.000311 33 0.000279 -0.022877 0.018956 34 0.034978 0.014478 0.008596 35 -0.029020 0.006603 -0.004892 36 0.020703 -0.010299 -0.001916 37 -0.000402 -0.010192 0.001434 38 -0.015798 0.033165 0.016057 39 -0.004128 0.025130 -0.004344 40 0.002271 -0.032710 -0.002719 41 0.003449 0.010868 -0.000361 42 0.009109 0.025196 0.001677 43 -0.019130 -0.026398 0.004187 44 0.054603 -0.005211 0.000471 45 -0.066091 -0.017694 -0.000644 46 0.015939 -0.008887 0.007549 47 -0.023641 0.039884 -0.008909 48 0.004218 0.004592 0.013521 49 -0.084638 -0.078219 0.941363 50 -0.034564 -0.043146 0.278557 51 0.035755 -0.039124 0.306917 52 0.083733 -0.077610 0.957110 53 0.036372 -0.065432 0.419364 54 -0.034378 -0.074159 0.412751 55 -0.043366 0.097308 0.464090 56 -0.004907 0.035708 0.212971 57 0.086127 0.091237 0.569563 58 -0.088992 0.087156 0.573644 59 -0.000279 0.038153 0.206273 60 0.041934 0.095483 0.474307 61 0.061263 0.025590 0.012475 62 0.073679 -0.083419 -0.076613 63 0.016833 0.004575 -0.064341 64 -0.013847 0.005169 -0.069884 65 -0.068714 -0.078511 -0.080392 66 -0.053868 0.021271 0.013842 67 -0.029635 0.007585 -0.216700 68 -0.094793 0.036144 -0.265901 69 -0.066939 -0.013244 -0.178433 70 0.073004 -0.002849 -0.187285 71 0.097825 0.037116 -0.265969 72 0.027365 0.017678 -0.217849 73 -0.011381 0.005762 0.043022 74 -0.011594 0.010683 0.024490 75 0.004583 0.007014 0.067710 76 0.001635 0.006183 0.069920 77 0.012647 0.009778 0.020382 78 0.013430 0.003500 0.040347 79 0.009758 0.000827 0.090826 80 0.016519 -0.003542 0.060727 81 0.006510 0.006213 0.044130 82 -0.006377 0.005291 0.047418 83 -0.014616 -0.003239 0.064002 84 -0.007449 -0.002916 0.096791 85 0.005888 0.042390 0.061081 86 -0.003758 0.043406 0.060714 87 -0.016556 0.036437 0.047788 88 -0.012523 0.045126 0.048651 89 0.008581 0.042852 0.049783 90 0.013249 0.031838 0.047456 91 -0.014087 -0.017304 -0.133450 92 -0.006462 -0.020718 -0.131054 93 0.007100 -0.016057 -0.128174 94 0.015721 -0.024432 -0.141790 95 0.006028 -0.024482 -0.149307 96 -0.009767 -0.023504 -0.146238 97 0.003503 0.023172 0.172573 98 0.003338 0.019846 0.170840 99 -0.001090 0.021854 0.167298 100 0.000938 0.021084 0.166371 101 -0.001812 0.020158 0.171912 102 -0.002719 0.022515 0.172943 103 0.000217 -0.019407 0.025008 104 -0.000959 -0.019542 0.028185 105 -0.002271 -0.018433 0.029767 106 0.000586 -0.018088 0.028799 107 0.002457 -0.018345 0.028014 108 0.001591 -0.018322 0.025620 109 0.000108 -0.167542 -0.175797 110 -0.000343 -0.166078 -0.176213 111 -0.002302 -0.168740 -0.173101 112 -0.002105 -0.165753 -0.174134 113 0.001122 -0.166242 -0.175162 114 0.001523 -0.168272 -0.173344 115 -0.001306 0.068159 -0.204081 116 0.000074 0.068168 -0.203598 117 0.001979 0.068670 -0.204780 118 0.000602 0.066836 -0.207864 119 -0.000969 0.066100 -0.207989 120 -0.002542 0.068482 -0.204931 121 -0.000182 0.066478 -0.341717 122 -0.000038 0.066536 -0.339387 123 -0.000571 0.067082 -0.336883 124 -0.000445 0.067540 -0.336447 125 0.000644 0.065996 -0.350037 126 0.000720 0.064870 -0.351492 127 -0.000006 -0.029689 -0.204062 128 0.000013 -0.030054 -0.206574 129 -0.000045 -0.030693 -0.209088 130 -0.000115 -0.030630 -0.208767 131 0.000068 -0.028688 -0.195750 132 0.000033 -0.028610 -0.195059 133 -0.020169 -0.127776 -0.003825 134 -0.018152 0.044485 -0.023366 ---------------------------------------- Tot -0.276975 0.023805 -0.060766 ---------------------------------------- Max 0.957110 Res 0.123210 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.127776 constrained Stress-tensor-Voigt (kbar): -17.75 -18.17 -7.61 -0.00 -0.71 0.03 (Free)E + p*V (eV/cell) -118042.2325 Target enthalpy (eV/cell) -118090.2520 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.754 1.813 -0.019 1.736 1.743 1.732 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.755 1.812 -0.019 1.737 1.744 1.733 -0.096 -0.084 -0.099 0.006 0.004 0.003 0.006 0.008 3 6.781 1.860 -0.036 1.667 1.867 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.781 1.860 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.761 1.808 -0.018 1.722 1.744 1.755 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.768 1.879 -0.041 1.672 1.803 1.702 -0.074 -0.126 -0.083 0.005 0.007 0.007 0.008 0.006 7 6.791 1.841 -0.030 1.694 1.925 1.638 -0.082 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.771 1.817 -0.023 1.743 1.746 1.745 -0.097 -0.085 -0.105 0.007 0.005 0.004 0.006 0.008 9 6.767 1.816 -0.022 1.741 1.745 1.742 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.791 1.842 -0.030 1.693 1.925 1.639 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.769 1.880 -0.042 1.673 1.801 1.705 -0.074 -0.125 -0.083 0.006 0.007 0.007 0.008 0.006 12 6.761 1.808 -0.018 1.724 1.743 1.755 -0.101 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.784 1.858 -0.038 1.763 1.715 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.781 1.734 1.771 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.793 1.858 -0.040 1.761 1.742 1.743 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.794 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.781 1.734 1.771 -0.109 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.783 1.858 -0.038 1.762 1.713 1.758 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.818 1.860 -0.045 1.775 1.729 1.778 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.819 1.860 -0.045 1.775 1.729 1.778 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.788 1.860 -0.040 1.737 1.756 1.741 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.815 1.860 -0.044 1.770 1.732 1.776 -0.106 -0.098 -0.108 0.007 0.007 0.005 0.007 0.006 35 6.816 1.860 -0.044 1.770 1.733 1.775 -0.106 -0.099 -0.108 0.007 0.007 0.005 0.007 0.006 36 6.790 1.860 -0.040 1.739 1.757 1.743 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.175 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.222 14 11.168 0.303 0.296 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 15 11.191 0.366 0.220 1.974 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.221 16 11.190 0.366 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.234 0.221 17 11.167 0.302 0.296 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 18 11.176 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.009 0.006 0.008 0.213 0.230 0.223 19 11.174 0.308 0.302 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 20 11.173 0.306 0.301 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 21 11.209 0.356 0.235 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.234 22 11.170 0.326 0.285 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.208 0.232 0.217 23 11.168 0.324 0.285 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.208 0.232 0.217 24 11.208 0.354 0.235 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.006 0.242 0.235 0.235 37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.231 38 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 40 11.235 0.442 0.181 1.978 1.980 1.977 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.235 0.227 0.231 41 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 42 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 43 11.188 0.372 0.215 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.193 0.344 0.236 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 45 11.195 0.345 0.236 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.190 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.228 0.230 47 11.216 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.235 48 11.215 0.387 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.232 0.234 61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.162 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.176 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 66 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.071 0.504 0.035 0.206 0.244 0.209 0.114 0.072 0.113 0.145 0.111 0.068 0.106 0.143 134 2.067 0.502 0.035 0.206 0.244 0.208 0.114 0.072 0.112 0.144 0.110 0.068 0.107 0.143 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 362 MB siesta: ============================== Begin CG move = 47 ============================== outcoor: Atomic coordinates (fractional): 0.46380007 0.42311359 0.38192084 1 1 O 0.50508600 0.92276393 0.38173748 1 2 O 0.99281931 0.17217982 0.38113334 1 3 O 0.97575882 0.67239640 0.38088962 1 4 O 0.64909347 0.14923254 0.38074616 1 5 O 0.64909611 0.66340221 0.38224810 1 6 O 0.81400621 0.41181407 0.38049298 1 7 O 0.80022297 0.93154817 0.38138179 1 8 O 0.16767222 0.43054355 0.38149250 1 9 O 0.15539246 0.91175041 0.38077850 1 10 O 0.31876927 0.16414096 0.38253009 1 11 O 0.31940022 0.64911584 0.38128832 1 12 O 0.64952678 0.32886119 0.37142325 2 13 Zn 0.66074034 0.80964145 0.36280852 2 14 Zn 0.98463008 0.33753003 0.37010915 2 15 Zn 0.98467707 0.83747180 0.37007195 2 16 Zn 0.30707447 0.30948810 0.36281746 2 17 Zn 0.31997370 0.82863093 0.37168117 2 18 Zn 0.45518029 0.08783656 0.36124800 2 19 Zn 0.51012902 0.58799818 0.36125737 2 20 Zn 0.15201621 0.07824095 0.37068111 2 21 Zn 0.12085696 0.59894794 0.36145950 2 22 Zn 0.84844754 0.09801339 0.36139811 2 23 Zn 0.81702961 0.57858300 0.37015001 2 24 Zn 0.64595108 0.32942366 0.32746184 1 25 O 0.65224849 0.82925364 0.32238363 1 26 O 0.98704419 0.33536579 0.32602251 1 27 O 0.98128706 0.83490670 0.32598490 1 28 O 0.31712504 0.32933524 0.32240088 1 29 O 0.32270764 0.82966563 0.32762124 1 30 O 0.48452539 0.08197051 0.32105736 1 31 O 0.48399305 0.58233295 0.32111498 1 32 O 0.15125366 0.08162109 0.32497264 1 33 O 0.14855129 0.58646170 0.32129338 1 34 O 0.81949055 0.08632861 0.32138450 1 35 O 0.81599934 0.58098708 0.32495496 1 36 O 0.81652332 0.41261561 0.31139938 2 37 Zn 0.81979308 0.91481058 0.30893971 2 38 Zn 0.14947975 0.41473548 0.30900986 2 39 Zn 0.15185525 0.91312636 0.31144468 2 40 Zn 0.48636937 0.41179345 0.30912000 2 41 Zn 0.48248604 0.91149853 0.30919000 2 42 Zn 0.65146061 0.17178748 0.30790374 2 43 Zn 0.65849736 0.66197708 0.30729898 2 44 Zn 0.30928721 0.16183887 0.30732501 2 45 Zn 0.31719531 0.67155313 0.30806867 2 46 Zn 0.99415020 0.17077873 0.30890296 2 47 Zn 0.97488676 0.67110202 0.30888525 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31770149 0.50371494 0.39249240 4 133 Al 0.65099884 0.00275827 0.39216127 4 134 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 -4.5358 D Electric field for dipole correction = 0.000000 0.000000 0.001254 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2443 -118090.2371 -118090.2371 0.0219 -4.2214 Dipole moment in unit cell = 0.0000 -0.0000 -4.6130 D Electric field for dipole correction = 0.000000 0.000000 0.001275 Ry/Bohr/e siesta: 2 -118090.2472 -118090.2388 -118090.2388 0.0078 -4.2254 Dipole moment in unit cell = 0.0000 -0.0000 -4.5897 D Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e siesta: 3 -118090.2435 -118090.2394 -118090.2394 0.0062 -4.2261 Dipole moment in unit cell = 0.0000 -0.0000 -4.5708 D Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e siesta: 4 -118090.2423 -118090.2406 -118090.2406 0.0020 -4.2274 Dipole moment in unit cell = 0.0000 -0.0000 -4.5704 D Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e siesta: 5 -118090.2422 -118090.2406 -118090.2406 0.0020 -4.2273 Dipole moment in unit cell = 0.0000 -0.0000 -4.5634 D Electric field for dipole correction = 0.000000 0.000000 0.001261 Ry/Bohr/e siesta: 6 -118090.2420 -118090.2412 -118090.2412 0.0006 -4.2260 Dipole moment in unit cell = 0.0000 -0.0000 -4.5656 D Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e siesta: 7 -118090.2420 -118090.2415 -118090.2415 0.0003 -4.2265 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: E_KS(eV) = -118090.2415 siesta: Atomic forces (eV/Ang): 1 -0.086291 0.029118 0.006605 2 -0.069651 -0.011042 0.014165 3 -0.015684 -0.047846 -0.042271 4 -0.008601 -0.030480 0.019519 5 -0.062923 0.076696 -0.029890 6 0.038467 0.002297 0.018187 7 -0.032123 0.107350 0.025776 8 0.118990 -0.170616 -0.037631 9 0.206944 0.154424 0.035163 10 -0.003940 0.014536 -0.006261 11 -0.011272 -0.018377 0.057467 12 -0.012534 0.375489 -0.095402 13 -0.034637 -0.036656 0.019993 14 0.138425 -0.034531 -0.029003 15 0.004851 -0.042680 -0.028398 16 -0.060571 0.053214 -0.023444 17 -0.023881 0.136250 0.015708 18 -0.027739 0.021581 -0.045737 19 0.042764 -0.056728 -0.173736 20 0.042751 -0.055363 -0.104257 21 -0.126263 0.067435 0.029319 22 -0.016741 -0.127932 -0.015658 23 0.002808 0.077984 0.075555 24 -0.045981 -0.033728 0.002048 25 -0.001191 0.069684 -0.013100 26 -0.005036 0.041196 0.000572 27 0.064585 -0.108650 -0.050664 28 0.019908 -0.043479 0.002080 29 -0.041645 0.017133 0.021895 30 -0.037727 0.034739 -0.002633 31 -0.119343 0.055252 0.102788 32 0.056689 0.010274 0.044557 33 0.087272 -0.077856 0.042857 34 0.091524 -0.030608 0.042320 35 -0.022305 -0.025886 -0.071390 36 0.087259 0.019605 -0.061681 37 0.011475 -0.009040 -0.013824 38 -0.036411 0.062079 0.039581 39 -0.050827 0.031076 0.016075 40 0.029995 -0.088634 -0.029352 41 -0.004258 0.002359 0.038329 42 0.017386 0.048748 -0.003600 43 -0.040363 -0.113745 0.031440 44 0.032128 -0.037224 0.002083 45 0.054975 -0.023351 -0.009117 46 0.026468 -0.026578 0.002793 47 -0.140199 0.146805 -0.001126 48 -0.055817 -0.013065 0.005917 49 -0.090042 -0.074400 0.953412 50 -0.034540 -0.036237 0.262049 51 0.039143 -0.036113 0.291603 52 0.083896 -0.068825 0.977950 53 0.039613 -0.066852 0.395131 54 -0.034144 -0.076844 0.411338 55 -0.040057 0.098409 0.438943 56 0.005922 0.034917 0.212844 57 0.089001 0.092036 0.576215 58 -0.101685 0.090789 0.589593 59 -0.013081 0.035870 0.206778 60 0.039605 0.097506 0.465751 61 0.060243 0.026930 0.007983 62 0.075437 -0.085892 -0.084068 63 0.012729 0.000081 -0.053402 64 -0.015237 0.008218 -0.061384 65 -0.067487 -0.081507 -0.093583 66 -0.051871 0.024129 0.015552 67 -0.028721 0.008099 -0.215253 68 -0.090645 0.034690 -0.263831 69 -0.068024 -0.008245 -0.173914 70 0.074942 -0.005263 -0.186373 71 0.099020 0.041272 -0.270228 72 0.020089 0.017800 -0.216349 73 -0.011087 0.006099 0.044916 74 -0.011343 0.010461 0.023178 75 0.004757 0.008268 0.068178 76 0.002206 0.006113 0.069570 77 0.011636 0.009781 0.020457 78 0.012689 0.003518 0.039648 79 0.009964 0.000446 0.090946 80 0.015655 -0.002971 0.059099 81 0.006550 0.005510 0.045069 82 -0.006622 0.005980 0.048791 83 -0.014509 -0.004050 0.063766 84 -0.006441 -0.002588 0.096545 85 0.006434 0.042580 0.060303 86 -0.003864 0.042608 0.060872 87 -0.016522 0.036541 0.047683 88 -0.012497 0.045381 0.049532 89 0.008035 0.043374 0.049085 90 0.013286 0.031498 0.047643 91 -0.013873 -0.016821 -0.133406 92 -0.005570 -0.020997 -0.131228 93 0.006766 -0.015417 -0.128011 94 0.015316 -0.025104 -0.142405 95 0.006132 -0.024144 -0.149235 96 -0.010277 -0.024014 -0.145621 97 0.003470 0.023138 0.172654 98 0.003322 0.019783 0.170588 99 -0.001220 0.021841 0.167574 100 0.000956 0.021276 0.166301 101 -0.001694 0.020029 0.172104 102 -0.002687 0.022608 0.172727 103 0.000267 -0.019577 0.024976 104 -0.000891 -0.019403 0.028464 105 -0.002286 -0.018565 0.029708 106 0.000689 -0.017981 0.028765 107 0.002404 -0.018499 0.028054 108 0.001443 -0.018228 0.025599 109 0.000045 -0.167575 -0.175895 110 -0.000354 -0.165973 -0.176149 111 -0.002216 -0.168783 -0.173189 112 -0.002038 -0.165617 -0.174064 113 0.001094 -0.166169 -0.175374 114 0.001477 -0.168189 -0.173235 115 -0.001322 0.068265 -0.204168 116 0.000163 0.068009 -0.203692 117 0.001946 0.068783 -0.204802 118 0.000494 0.066640 -0.207870 119 -0.000926 0.066147 -0.207998 120 -0.002530 0.068334 -0.204858 121 -0.000173 0.066518 -0.341244 122 -0.000026 0.066664 -0.338982 123 -0.000557 0.067097 -0.336417 124 -0.000432 0.067669 -0.336021 125 0.000625 0.066043 -0.349559 126 0.000701 0.064973 -0.351086 127 -0.000002 -0.029770 -0.204590 128 0.000011 -0.030118 -0.207112 129 -0.000045 -0.030774 -0.209617 130 -0.000114 -0.030687 -0.209300 131 0.000064 -0.028766 -0.196277 132 0.000035 -0.028676 -0.195596 133 -0.114052 -0.566191 -0.028545 134 -0.101993 0.103231 0.005791 ---------------------------------------- Tot -0.223718 -0.198644 -0.225592 ---------------------------------------- Max 0.977950 Res 0.132296 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.566191 constrained Stress-tensor-Voigt (kbar): -17.77 -18.23 -7.60 0.11 -0.58 0.05 (Free)E + p*V (eV/cell) -118042.1495 Target enthalpy (eV/cell) -118090.2415 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.751 1.812 -0.018 1.735 1.741 1.730 -0.095 -0.084 -0.098 0.006 0.005 0.003 0.006 0.007 2 6.758 1.813 -0.019 1.738 1.746 1.733 -0.096 -0.085 -0.100 0.006 0.004 0.003 0.006 0.008 3 6.780 1.860 -0.036 1.666 1.866 1.687 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.783 1.859 -0.036 1.668 1.869 1.686 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.761 1.808 -0.018 1.724 1.745 1.755 -0.101 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.768 1.879 -0.042 1.672 1.804 1.703 -0.074 -0.126 -0.083 0.005 0.007 0.007 0.008 0.006 7 6.792 1.841 -0.030 1.694 1.927 1.638 -0.082 -0.149 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.772 1.817 -0.023 1.744 1.745 1.746 -0.097 -0.085 -0.106 0.007 0.005 0.004 0.006 0.008 9 6.762 1.815 -0.021 1.739 1.743 1.737 -0.095 -0.085 -0.102 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.692 1.926 1.639 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.769 1.881 -0.042 1.673 1.799 1.707 -0.074 -0.125 -0.083 0.006 0.007 0.008 0.008 0.006 12 6.770 1.810 -0.020 1.735 1.744 1.756 -0.105 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.763 1.714 1.758 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.781 1.734 1.772 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.040 1.762 1.741 1.741 -0.101 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.794 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.780 1.734 1.772 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.782 1.858 -0.038 1.762 1.712 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.814 1.860 -0.044 1.773 1.728 1.776 -0.106 -0.098 -0.107 0.007 0.008 0.005 0.007 0.007 32 6.817 1.860 -0.045 1.775 1.729 1.777 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.790 1.861 -0.040 1.738 1.756 1.742 -0.097 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.816 1.861 -0.045 1.771 1.733 1.775 -0.106 -0.099 -0.107 0.007 0.007 0.005 0.007 0.006 35 6.816 1.860 -0.044 1.771 1.733 1.776 -0.106 -0.098 -0.108 0.007 0.007 0.005 0.007 0.006 36 6.790 1.860 -0.040 1.739 1.754 1.745 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.829 1.854 -0.043 1.774 1.755 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.174 0.392 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.222 14 11.167 0.303 0.296 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 15 11.190 0.365 0.220 1.974 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.221 16 11.190 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.234 0.221 17 11.167 0.303 0.296 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 18 11.176 0.392 0.195 1.971 1.984 1.975 1.983 1.975 0.008 0.005 0.009 0.006 0.008 0.213 0.230 0.223 19 11.177 0.310 0.300 1.973 1.977 1.968 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.234 0.219 20 11.174 0.306 0.301 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.218 21 11.208 0.354 0.236 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.235 22 11.168 0.325 0.285 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.209 0.232 0.217 23 11.167 0.323 0.285 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.208 0.232 0.217 24 11.206 0.353 0.235 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.006 0.241 0.235 0.234 37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.226 0.232 38 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 40 11.236 0.444 0.181 1.978 1.980 1.977 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.234 0.227 0.231 41 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 42 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 43 11.187 0.372 0.215 1.977 1.978 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.193 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 45 11.196 0.346 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.236 46 11.190 0.373 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.228 0.230 47 11.217 0.388 0.214 1.976 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.235 48 11.216 0.389 0.212 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.232 0.234 61 11.160 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.347 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.070 0.504 0.035 0.207 0.244 0.210 0.111 0.072 0.114 0.145 0.110 0.068 0.106 0.142 134 2.063 0.499 0.036 0.207 0.244 0.208 0.114 0.072 0.112 0.144 0.110 0.067 0.108 0.144 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 363 MB siesta: ============================== Begin CG move = 48 ============================== outcoor: Atomic coordinates (fractional): 0.46340808 0.42279115 0.38181730 1 1 O 0.50525370 0.92258451 0.38174902 1 2 O 0.99260975 0.17218123 0.38113819 1 3 O 0.97576446 0.67221149 0.38099323 1 4 O 0.64928925 0.14951514 0.38090399 1 5 O 0.64930487 0.66297102 0.38226924 1 6 O 0.81374575 0.41204125 0.38053864 1 7 O 0.80050435 0.93127506 0.38127887 1 8 O 0.16784877 0.43051991 0.38147035 1 9 O 0.15496017 0.91171679 0.38079224 1 10 O 0.31932950 0.16328599 0.38247544 1 11 O 0.31948372 0.64962447 0.38143472 1 12 O 0.64938047 0.32883092 0.37141781 2 13 Zn 0.66145799 0.80939862 0.36286651 2 14 Zn 0.98443143 0.33745759 0.37008180 2 15 Zn 0.98438753 0.83745005 0.37004913 2 16 Zn 0.30722227 0.30936040 0.36294338 2 17 Zn 0.31957097 0.82885467 0.37154436 2 18 Zn 0.45649955 0.08799548 0.36113559 2 19 Zn 0.50999677 0.58789009 0.36126960 2 20 Zn 0.15170373 0.07833301 0.37070813 2 21 Zn 0.12063415 0.59838001 0.36148068 2 22 Zn 0.84842523 0.09810901 0.36141056 2 23 Zn 0.81707203 0.57851533 0.37009582 2 24 Zn 0.64615265 0.32958378 0.32741415 1 25 O 0.65212902 0.82924497 0.32243378 1 26 O 0.98691971 0.33415726 0.32599338 1 27 O 0.98168883 0.83414008 0.32599280 1 28 O 0.31692959 0.32926534 0.32252544 1 29 O 0.32262895 0.82962424 0.32752681 1 30 O 0.48496689 0.08185886 0.32108902 1 31 O 0.48389702 0.58205098 0.32121628 1 32 O 0.15234024 0.08121411 0.32488162 1 33 O 0.14916148 0.58556522 0.32138547 1 34 O 0.81960541 0.08567430 0.32133119 1 35 O 0.81631622 0.58118381 0.32467876 1 36 O 0.81678759 0.41260159 0.31133721 2 37 Zn 0.81991535 0.91426715 0.30898644 2 38 Zn 0.14905990 0.41413653 0.30903671 2 39 Zn 0.15195932 0.91281663 0.31137279 2 40 Zn 0.48611768 0.41168115 0.30917148 2 41 Zn 0.48259936 0.91149055 0.30916920 2 42 Zn 0.65161295 0.17140473 0.30797629 2 43 Zn 0.65741035 0.66184840 0.30730975 2 44 Zn 0.31091471 0.16182775 0.30733735 2 45 Zn 0.31719782 0.67134120 0.30806983 2 46 Zn 0.99393282 0.17063496 0.30890354 2 47 Zn 0.97505904 0.67083065 0.30884030 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31742295 0.50281922 0.39242286 4 133 Al 0.65091844 0.00276026 0.39220909 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 49 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.5756 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2543 -118090.2544 -118090.2544 0.0232 -4.2310 Dipole moment in unit cell = 0.0000 -0.0000 -4.6251 D Electric field for dipole correction = 0.000000 0.000000 0.001278 Ry/Bohr/e siesta: 2 -118090.2576 -118090.2493 -118090.2493 0.0081 -4.2238 Dipole moment in unit cell = 0.0000 -0.0000 -4.6093 D Electric field for dipole correction = 0.000000 0.000000 0.001274 Ry/Bohr/e siesta: 3 -118090.2538 -118090.2516 -118090.2516 0.0064 -4.2277 Dipole moment in unit cell = 0.0000 -0.0000 -4.5518 D Electric field for dipole correction = 0.000000 0.000000 0.001258 Ry/Bohr/e siesta: 4 -118090.2527 -118090.2514 -118090.2514 0.0017 -4.2265 Dipole moment in unit cell = 0.0000 -0.0000 -4.5512 D Electric field for dipole correction = 0.000000 0.000000 0.001258 Ry/Bohr/e siesta: 5 -118090.2528 -118090.2515 -118090.2515 0.0018 -4.2265 Dipole moment in unit cell = 0.0000 -0.0000 -4.5876 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 6 -118090.2522 -118090.2515 -118090.2515 0.0006 -4.2313 Dipole moment in unit cell = 0.0000 -0.0000 -4.5747 D Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e siesta: 7 -118090.2523 -118090.2517 -118090.2517 0.0004 -4.2298 Dipole moment in unit cell = 0.0000 -0.0000 -4.5683 D Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e siesta: E_KS(eV) = -118090.2518 siesta: Atomic forces (eV/Ang): 1 -0.014916 0.000114 0.016211 2 -0.052054 0.004161 0.002984 3 -0.002507 -0.024078 -0.022560 4 0.001232 -0.030820 -0.020092 5 -0.042759 0.040955 -0.033731 6 0.017534 0.023560 -0.008258 7 0.000057 0.049394 0.001749 8 0.014605 -0.078835 0.002141 9 0.065994 0.054247 0.013780 10 0.005758 0.031867 -0.011993 11 -0.020796 0.026709 0.032458 12 -0.009067 0.112517 -0.045938 13 -0.011631 -0.011044 0.013381 14 0.047341 -0.020152 -0.004528 15 -0.012198 -0.020360 -0.014640 16 -0.010016 0.007691 -0.007034 17 -0.038735 0.034389 -0.005812 18 -0.014140 -0.012263 0.004962 19 -0.041350 -0.075147 -0.048743 20 0.019994 -0.006349 -0.027738 21 -0.046499 0.026495 0.006578 22 -0.007960 -0.022163 0.013684 23 -0.018490 0.040589 0.028146 24 -0.026647 -0.000873 -0.010002 25 -0.000345 0.026731 0.002442 26 -0.002986 0.018965 0.000139 27 0.030853 -0.016620 -0.010367 28 0.003685 -0.009687 -0.008696 29 -0.018092 0.009301 -0.001203 30 -0.013140 0.015687 0.008082 31 -0.078025 0.030923 0.054788 32 0.030578 0.012300 0.002750 33 0.002161 -0.025171 0.020829 34 0.037203 0.013290 0.011866 35 -0.029286 0.005632 -0.006090 36 0.024207 -0.009369 -0.003325 37 0.000071 -0.009447 0.000631 38 -0.015099 0.033042 0.017147 39 -0.005354 0.025476 -0.003998 40 0.002519 -0.033309 -0.003937 41 0.003337 0.010639 0.000148 42 0.009358 0.025762 0.000471 43 -0.020333 -0.028960 0.005219 44 0.054019 -0.006484 0.000489 45 -0.064423 -0.017542 -0.000986 46 0.016747 -0.009592 0.006485 47 -0.028236 0.043974 -0.009257 48 0.002073 0.004159 0.013472 49 -0.084646 -0.078548 0.941854 50 -0.034685 -0.042330 0.277786 51 0.036321 -0.038475 0.306263 52 0.083272 -0.077891 0.957765 53 0.036053 -0.065827 0.418582 54 -0.033748 -0.074569 0.412283 55 -0.043729 0.097367 0.463217 56 -0.005050 0.036168 0.212697 57 0.085940 0.091164 0.569590 58 -0.088731 0.087445 0.574193 59 -0.000499 0.038694 0.205985 60 0.041895 0.095495 0.474172 61 0.061259 0.025656 0.012249 62 0.073656 -0.083571 -0.077044 63 0.016716 0.004382 -0.063887 64 -0.013616 0.005278 -0.069517 65 -0.068657 -0.078606 -0.080900 66 -0.054076 0.021265 0.013886 67 -0.029696 0.007494 -0.216605 68 -0.094639 0.036283 -0.265860 69 -0.067079 -0.013026 -0.178207 70 0.072891 -0.002963 -0.187266 71 0.098069 0.037378 -0.266264 72 0.027269 0.017536 -0.217666 73 -0.011305 0.005705 0.043315 74 -0.011488 0.010630 0.024444 75 0.004590 0.007135 0.068203 76 0.001527 0.006352 0.070292 77 0.012566 0.009710 0.020599 78 0.013413 0.003590 0.040689 79 0.009889 0.000726 0.091253 80 0.016509 -0.003627 0.061115 81 0.006457 0.006196 0.044493 82 -0.006179 0.005354 0.047875 83 -0.014697 -0.003410 0.064164 84 -0.007646 -0.002878 0.097194 85 0.005909 0.042433 0.060983 86 -0.003766 0.043358 0.060635 87 -0.016560 0.036454 0.047626 88 -0.012524 0.045061 0.048545 89 0.008562 0.042873 0.049697 90 0.013262 0.031778 0.047378 91 -0.014075 -0.017258 -0.133647 92 -0.006441 -0.020714 -0.131236 93 0.007063 -0.016035 -0.128273 94 0.015710 -0.024477 -0.141986 95 0.006055 -0.024443 -0.149490 96 -0.009777 -0.023504 -0.146454 97 0.003472 0.023192 0.172722 98 0.003340 0.019915 0.170919 99 -0.001079 0.021870 0.167445 100 0.000938 0.021138 0.166493 101 -0.001803 0.020185 0.172034 102 -0.002704 0.022593 0.173061 103 0.000226 -0.019476 0.025120 104 -0.000958 -0.019608 0.028324 105 -0.002279 -0.018541 0.029827 106 0.000578 -0.018158 0.028914 107 0.002435 -0.018438 0.028101 108 0.001591 -0.018356 0.025773 109 0.000107 -0.167475 -0.175978 110 -0.000346 -0.166016 -0.176381 111 -0.002296 -0.168679 -0.173323 112 -0.002097 -0.165697 -0.174301 113 0.001115 -0.166176 -0.175355 114 0.001521 -0.168211 -0.173546 115 -0.001304 0.068136 -0.204222 116 0.000081 0.068121 -0.203747 117 0.001974 0.068643 -0.204920 118 0.000593 0.066789 -0.208010 119 -0.000966 0.066074 -0.208121 120 -0.002542 0.068429 -0.205083 121 -0.000183 0.066645 -0.340721 122 -0.000031 0.066716 -0.338403 123 -0.000564 0.067243 -0.335896 124 -0.000431 0.067707 -0.335468 125 0.000641 0.066149 -0.349056 126 0.000706 0.065055 -0.350516 127 -0.000004 -0.029853 -0.205263 128 0.000012 -0.030214 -0.207776 129 -0.000047 -0.030859 -0.210289 130 -0.000116 -0.030790 -0.209966 131 0.000068 -0.028851 -0.196947 132 0.000035 -0.028774 -0.196262 133 -0.023614 -0.143541 -0.006860 134 -0.020235 0.045864 -0.023714 ---------------------------------------- Tot -0.278375 0.009863 -0.054569 ---------------------------------------- Max 0.957765 Res 0.123331 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.143541 constrained Stress-tensor-Voigt (kbar): -17.75 -18.17 -7.62 0.00 -0.71 0.03 (Free)E + p*V (eV/cell) -118042.2340 Target enthalpy (eV/cell) -118090.2518 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.754 1.813 -0.019 1.736 1.743 1.732 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.756 1.812 -0.019 1.737 1.744 1.733 -0.096 -0.084 -0.099 0.006 0.004 0.003 0.006 0.008 3 6.781 1.860 -0.036 1.667 1.866 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.781 1.860 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.761 1.808 -0.018 1.722 1.744 1.755 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.768 1.879 -0.041 1.672 1.803 1.702 -0.074 -0.126 -0.083 0.005 0.007 0.007 0.008 0.006 7 6.792 1.841 -0.030 1.694 1.925 1.638 -0.082 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.771 1.817 -0.023 1.743 1.746 1.745 -0.097 -0.085 -0.105 0.007 0.005 0.004 0.006 0.008 9 6.767 1.816 -0.022 1.741 1.744 1.742 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.791 1.842 -0.030 1.693 1.925 1.639 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.769 1.880 -0.042 1.673 1.801 1.705 -0.074 -0.125 -0.083 0.006 0.007 0.007 0.008 0.006 12 6.761 1.808 -0.018 1.724 1.743 1.755 -0.101 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.784 1.858 -0.038 1.763 1.715 1.758 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.781 1.735 1.771 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.793 1.858 -0.040 1.761 1.742 1.743 -0.101 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.794 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.781 1.734 1.771 -0.109 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.783 1.858 -0.038 1.762 1.713 1.758 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.818 1.860 -0.045 1.775 1.729 1.778 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.819 1.860 -0.045 1.775 1.729 1.778 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.788 1.860 -0.040 1.737 1.756 1.741 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.815 1.860 -0.044 1.770 1.732 1.776 -0.106 -0.098 -0.108 0.007 0.007 0.005 0.007 0.006 35 6.816 1.860 -0.044 1.770 1.733 1.775 -0.106 -0.099 -0.108 0.007 0.007 0.005 0.007 0.006 36 6.790 1.860 -0.040 1.739 1.757 1.743 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.828 1.854 -0.043 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.175 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.222 14 11.167 0.303 0.296 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 15 11.190 0.366 0.220 1.974 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.221 16 11.190 0.366 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.234 0.221 17 11.167 0.302 0.296 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 18 11.176 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.009 0.006 0.008 0.213 0.230 0.223 19 11.175 0.308 0.302 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 20 11.173 0.306 0.301 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 21 11.209 0.356 0.235 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.234 22 11.170 0.326 0.285 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.208 0.232 0.217 23 11.167 0.324 0.285 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.208 0.232 0.217 24 11.208 0.354 0.235 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.006 0.242 0.235 0.235 37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.231 38 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 40 11.235 0.443 0.181 1.978 1.980 1.977 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.235 0.227 0.231 41 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 42 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 43 11.188 0.372 0.215 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.193 0.344 0.236 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 45 11.195 0.345 0.236 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.190 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.228 0.230 47 11.216 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.235 48 11.215 0.387 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.232 0.234 61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.176 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 66 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.071 0.504 0.035 0.206 0.244 0.209 0.114 0.072 0.113 0.145 0.111 0.068 0.106 0.143 134 2.067 0.502 0.035 0.206 0.244 0.208 0.114 0.072 0.113 0.144 0.110 0.068 0.107 0.143 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 18. Mean atomic displacement = 0.0056 * Maximum dynamic memory allocated = 364 MB siesta: ============================== Begin CG move = 49 ============================== outcoor: Atomic coordinates (fractional): 0.46353695 0.42296823 0.38189278 1 1 O 0.50486279 0.92270344 0.38174617 1 2 O 0.99271006 0.17206064 0.38110936 1 3 O 0.97576845 0.67215934 0.38091320 1 4 O 0.64893638 0.14956425 0.38077846 1 5 O 0.64929134 0.66332431 0.38224808 1 6 O 0.81388866 0.41216268 0.38051567 1 7 O 0.80043424 0.93103226 0.38133770 1 8 O 0.16813134 0.43080280 0.38149846 1 9 O 0.15522990 0.91189377 0.38077080 1 10 O 0.31890332 0.16388693 0.38254301 1 11 O 0.31938591 0.64990595 0.38130128 1 12 O 0.64939373 0.32879253 0.37143631 2 13 Zn 0.66133716 0.80943127 0.36282951 2 14 Zn 0.98447008 0.33739593 0.37007979 2 15 Zn 0.98448848 0.83750023 0.37005346 2 16 Zn 0.30691878 0.30960144 0.36286770 2 17 Zn 0.31971019 0.82867116 0.37162501 2 18 Zn 0.45553975 0.08753452 0.36114058 2 19 Zn 0.51018406 0.58791766 0.36123072 2 20 Zn 0.15160760 0.07841446 0.37070097 2 21 Zn 0.12071038 0.59858062 0.36148496 2 22 Zn 0.84833120 0.09825865 0.36143640 2 23 Zn 0.81689570 0.57854803 0.37011388 2 24 Zn 0.64604033 0.32962915 0.32744309 1 25 O 0.65217726 0.82934409 0.32240649 1 26 O 0.98716514 0.33473613 0.32599730 1 27 O 0.98149007 0.83451154 0.32597839 1 28 O 0.31693263 0.32934989 0.32245585 1 29 O 0.32259653 0.82972496 0.32758788 1 30 O 0.48427686 0.08207387 0.32113525 1 31 O 0.48412529 0.58226655 0.32116402 1 32 O 0.15175784 0.08131165 0.32495561 1 33 O 0.14904122 0.58612211 0.32134883 1 34 O 0.81937425 0.08606052 0.32135331 1 35 O 0.81628185 0.58102949 0.32482610 1 36 O 0.81664333 0.41256226 0.31137197 2 37 Zn 0.81976166 0.91472906 0.30898075 2 38 Zn 0.14925897 0.41459119 0.30901737 2 39 Zn 0.15191683 0.91282043 0.31140758 2 40 Zn 0.48627464 0.41179557 0.30914347 2 41 Zn 0.48259109 0.91162312 0.30918113 2 42 Zn 0.65141272 0.17147014 0.30794263 2 43 Zn 0.65831581 0.66188658 0.30730442 2 44 Zn 0.30965360 0.16174655 0.30732945 2 45 Zn 0.31729268 0.67140948 0.30807672 2 46 Zn 0.99388957 0.17093249 0.30889248 2 47 Zn 0.97497664 0.67099990 0.30888053 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31743974 0.50259526 0.39245297 4 133 Al 0.65084618 0.00298740 0.39215540 4 134 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 -4.5753 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2571 -118090.2534 -118090.2534 0.0218 -4.2274 Dipole moment in unit cell = 0.0000 -0.0000 -4.5447 D Electric field for dipole correction = 0.000000 0.000000 0.001256 Ry/Bohr/e siesta: 2 -118090.2582 -118090.2558 -118090.2558 0.0040 -4.2268 Dipole moment in unit cell = 0.0000 -0.0000 -4.5517 D Electric field for dipole correction = 0.000000 0.000000 0.001258 Ry/Bohr/e siesta: 3 -118090.2572 -118090.2555 -118090.2555 0.0036 -4.2270 Dipole moment in unit cell = 0.0000 -0.0000 -4.6009 D Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e siesta: 4 -118090.2562 -118090.2555 -118090.2555 0.0008 -4.2271 Dipole moment in unit cell = 0.0000 -0.0000 -4.5953 D Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e siesta: 5 -118090.2563 -118090.2557 -118090.2557 0.0006 -4.2264 Dipole moment in unit cell = 0.0000 -0.0000 -4.5678 D Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e siesta: 6 -118090.2563 -118090.2560 -118090.2560 0.0003 -4.2275 Dipole moment in unit cell = 0.0000 -0.0000 -4.5808 D Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e siesta: E_KS(eV) = -118090.2560 siesta: Atomic forces (eV/Ang): 1 0.005017 -0.012663 -0.005788 2 0.004240 0.023491 0.015963 3 -0.031613 0.019338 -0.004394 4 -0.020833 0.001849 0.004672 5 -0.031698 0.039285 -0.027968 6 0.005665 -0.021995 0.013868 7 -0.017363 0.014170 0.010761 8 -0.000868 -0.035376 0.000231 9 -0.017211 -0.000201 -0.010274 10 -0.026293 0.010346 -0.010255 11 0.012795 -0.002101 -0.002675 12 0.001109 -0.046640 -0.005278 13 -0.008405 0.006857 0.014454 14 0.059745 0.016426 -0.022027 15 -0.009327 -0.003126 -0.013388 16 -0.007665 0.010824 -0.004395 17 0.008377 -0.004002 -0.005033 18 -0.024960 0.024989 -0.019316 19 -0.083619 0.027707 -0.017511 20 0.018323 -0.011572 -0.014292 21 -0.003156 0.011768 0.013335 22 0.020523 -0.053283 -0.013700 23 -0.020901 0.010858 0.006938 24 -0.008444 0.005707 -0.007164 25 0.003769 0.023680 -0.008680 26 -0.002690 0.020119 -0.003776 27 0.029819 -0.045609 -0.014954 28 -0.004844 -0.019099 -0.003575 29 -0.022278 0.011133 0.005205 30 -0.010552 0.019868 -0.018940 31 -0.049907 0.035322 0.008559 32 0.043137 0.007934 0.003986 33 0.003571 -0.042060 0.020545 34 0.042323 -0.019689 0.022486 35 -0.009279 0.002643 -0.014672 36 0.056972 -0.000381 -0.034495 37 0.008766 -0.004009 -0.008362 38 -0.009515 0.028240 0.018705 39 -0.015332 0.031676 0.000364 40 0.018001 -0.035914 -0.012846 41 -0.012205 -0.007993 0.024529 42 -0.004031 0.016356 0.006662 43 -0.045163 -0.041030 0.026391 44 0.040342 -0.004397 -0.000591 45 -0.009228 0.014353 -0.012070 46 0.020350 0.006156 0.009705 47 -0.050226 0.030714 0.002517 48 -0.014628 -0.007236 0.006027 49 -0.086420 -0.078008 0.950642 50 -0.035429 -0.036977 0.274204 51 0.035666 -0.037918 0.296306 52 0.083811 -0.071910 0.964710 53 0.038297 -0.066599 0.405636 54 -0.032489 -0.071227 0.414328 55 -0.043402 0.096490 0.456767 56 0.002375 0.034982 0.214617 57 0.086475 0.093305 0.573729 58 -0.096353 0.087301 0.585222 59 -0.007191 0.036839 0.207743 60 0.041818 0.095603 0.469543 61 0.060804 0.023188 0.008598 62 0.076134 -0.082902 -0.081623 63 0.012435 0.002005 -0.060467 64 -0.015229 0.008075 -0.063989 65 -0.067469 -0.083193 -0.087870 66 -0.052574 0.025045 0.015376 67 -0.028506 0.007789 -0.214724 68 -0.093980 0.034183 -0.262860 69 -0.066556 -0.008681 -0.178727 70 0.073860 -0.004239 -0.184450 71 0.097136 0.040391 -0.268171 72 0.024731 0.017375 -0.216036 73 -0.011195 0.006671 0.044540 74 -0.011540 0.009981 0.023610 75 0.004787 0.008002 0.068355 76 0.002306 0.005945 0.069295 77 0.011745 0.010295 0.020618 78 0.012957 0.003124 0.039277 79 0.009803 0.000411 0.090989 80 0.016426 -0.002901 0.059408 81 0.006390 0.005519 0.045258 82 -0.006690 0.005875 0.047269 83 -0.014309 -0.004028 0.064550 84 -0.007120 -0.002623 0.096414 85 0.006345 0.042350 0.060055 86 -0.003640 0.043150 0.061118 87 -0.016610 0.036517 0.047539 88 -0.012627 0.045281 0.049478 89 0.008218 0.042998 0.048906 90 0.013200 0.031671 0.047589 91 -0.013795 -0.016538 -0.133450 92 -0.006088 -0.021272 -0.130853 93 0.006979 -0.015276 -0.128323 94 0.015695 -0.025313 -0.141912 95 0.005857 -0.023884 -0.149270 96 -0.010133 -0.024193 -0.145908 97 0.003467 0.023138 0.172707 98 0.003352 0.019749 0.170557 99 -0.001189 0.021876 0.167562 100 0.000893 0.021098 0.166179 101 -0.001734 0.020104 0.172174 102 -0.002665 0.022521 0.172735 103 0.000237 -0.019580 0.025089 104 -0.000958 -0.019303 0.028324 105 -0.002235 -0.018573 0.029811 106 0.000662 -0.017874 0.028756 107 0.002394 -0.018526 0.028057 108 0.001511 -0.018121 0.025549 109 0.000037 -0.167700 -0.175857 110 -0.000374 -0.165969 -0.176062 111 -0.002242 -0.168918 -0.173155 112 -0.002072 -0.165643 -0.173967 113 0.001123 -0.166343 -0.175304 114 0.001524 -0.168165 -0.173201 115 -0.001284 0.068283 -0.204136 116 0.000148 0.068072 -0.203559 117 0.001949 0.068801 -0.204817 118 0.000540 0.066734 -0.207818 119 -0.000967 0.066187 -0.207969 120 -0.002555 0.068398 -0.204814 121 -0.000171 0.066391 -0.342082 122 -0.000029 0.066500 -0.339828 123 -0.000580 0.066978 -0.337245 124 -0.000431 0.067516 -0.336881 125 0.000638 0.065908 -0.350402 126 0.000713 0.064811 -0.351943 127 -0.000003 -0.029631 -0.203572 128 0.000012 -0.029979 -0.206094 129 -0.000047 -0.030635 -0.208598 130 -0.000115 -0.030550 -0.208285 131 0.000067 -0.028630 -0.195259 132 0.000035 -0.028538 -0.194578 133 0.037592 0.054204 -0.027447 134 -0.046221 -0.004795 -0.032229 ---------------------------------------- Tot -0.163464 -0.034095 -0.135060 ---------------------------------------- Max 0.964710 Res 0.122998 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.083619 constrained Stress-tensor-Voigt (kbar): -17.79 -18.12 -7.64 0.04 -0.68 0.02 (Free)E + p*V (eV/cell) -118042.2355 Target enthalpy (eV/cell) -118090.2560 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.753 1.812 -0.019 1.736 1.742 1.732 -0.096 -0.084 -0.099 0.006 0.004 0.003 0.006 0.008 2 6.755 1.812 -0.019 1.736 1.745 1.731 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 3 6.782 1.859 -0.036 1.667 1.867 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.782 1.859 -0.036 1.667 1.868 1.686 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.761 1.808 -0.018 1.722 1.745 1.755 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.768 1.879 -0.041 1.672 1.803 1.703 -0.073 -0.126 -0.083 0.005 0.007 0.007 0.008 0.006 7 6.792 1.841 -0.030 1.694 1.926 1.638 -0.082 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.769 1.817 -0.022 1.742 1.745 1.743 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.769 1.817 -0.022 1.742 1.744 1.745 -0.096 -0.084 -0.105 0.007 0.005 0.004 0.006 0.008 10 6.791 1.841 -0.030 1.692 1.926 1.639 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.768 1.881 -0.042 1.672 1.799 1.706 -0.074 -0.125 -0.083 0.005 0.007 0.007 0.008 0.006 12 6.759 1.808 -0.018 1.720 1.744 1.756 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.784 1.858 -0.038 1.763 1.714 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.780 1.734 1.771 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.793 1.858 -0.040 1.761 1.742 1.743 -0.101 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.794 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.780 1.733 1.771 -0.109 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.783 1.858 -0.038 1.762 1.713 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.817 1.860 -0.045 1.775 1.728 1.777 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.818 1.860 -0.045 1.775 1.729 1.778 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.788 1.861 -0.040 1.737 1.756 1.742 -0.096 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.816 1.860 -0.044 1.771 1.733 1.775 -0.106 -0.099 -0.107 0.007 0.007 0.005 0.007 0.006 35 6.816 1.860 -0.044 1.770 1.733 1.775 -0.106 -0.099 -0.108 0.007 0.007 0.005 0.007 0.006 36 6.790 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.828 1.854 -0.043 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.174 0.393 0.194 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.222 14 11.167 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 15 11.191 0.367 0.220 1.974 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.234 0.221 17 11.167 0.303 0.296 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 18 11.175 0.391 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.009 0.006 0.008 0.214 0.230 0.223 19 11.175 0.308 0.301 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.234 0.218 20 11.174 0.307 0.301 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 21 11.208 0.354 0.236 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.235 22 11.169 0.325 0.285 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.208 0.232 0.217 23 11.167 0.323 0.285 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.208 0.232 0.217 24 11.206 0.352 0.236 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.006 0.241 0.235 0.235 37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.226 0.231 38 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 40 11.236 0.443 0.181 1.978 1.980 1.977 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.235 0.227 0.231 41 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 42 11.190 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 43 11.188 0.373 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.193 0.344 0.236 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 45 11.195 0.345 0.237 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.189 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.228 0.230 47 11.217 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.235 48 11.216 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.232 0.234 61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 66 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.071 0.505 0.035 0.207 0.244 0.209 0.114 0.072 0.113 0.144 0.110 0.068 0.107 0.143 134 2.069 0.503 0.035 0.207 0.244 0.208 0.114 0.072 0.113 0.144 0.110 0.067 0.107 0.144 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 365 MB siesta: ============================== Begin CG move = 50 ============================== outcoor: Atomic coordinates (fractional): 0.46374315 0.42325156 0.38201356 1 1 O 0.50423734 0.92289373 0.38174159 1 2 O 0.99287056 0.17186770 0.38106323 1 3 O 0.97577485 0.67207590 0.38078516 1 4 O 0.64837179 0.14964281 0.38057760 1 5 O 0.64926971 0.66388957 0.38221424 1 6 O 0.81411731 0.41235699 0.38047892 1 7 O 0.80032207 0.93064378 0.38143182 1 8 O 0.16858344 0.43125543 0.38154344 1 9 O 0.15566147 0.91217694 0.38073651 1 10 O 0.31822143 0.16484844 0.38265113 1 11 O 0.31922942 0.65035633 0.38108778 1 12 O 0.64941496 0.32873110 0.37146592 2 13 Zn 0.66114383 0.80948351 0.36277031 2 14 Zn 0.98453193 0.33729727 0.37007656 2 15 Zn 0.98465000 0.83758052 0.37006039 2 16 Zn 0.30643320 0.30998710 0.36274662 2 17 Zn 0.31993293 0.82837755 0.37175405 2 18 Zn 0.45400408 0.08679700 0.36114856 2 19 Zn 0.51048371 0.58796178 0.36116852 2 20 Zn 0.15145380 0.07854478 0.37068952 2 21 Zn 0.12083236 0.59890159 0.36149181 2 22 Zn 0.84818075 0.09849808 0.36147773 2 23 Zn 0.81661356 0.57860034 0.37014278 2 24 Zn 0.64586061 0.32970174 0.32748939 1 25 O 0.65225445 0.82950268 0.32236282 1 26 O 0.98755782 0.33566233 0.32600358 1 27 O 0.98117204 0.83510588 0.32595533 1 28 O 0.31693748 0.32948518 0.32234452 1 29 O 0.32254465 0.82988611 0.32768559 1 30 O 0.48317281 0.08241788 0.32120923 1 31 O 0.48449052 0.58261146 0.32108040 1 32 O 0.15082599 0.08146770 0.32507400 1 33 O 0.14884880 0.58701313 0.32129019 1 34 O 0.81900440 0.08667846 0.32138870 1 35 O 0.81622686 0.58078258 0.32506185 1 36 O 0.81641251 0.41249932 0.31142759 2 37 Zn 0.81951575 0.91546813 0.30897165 2 38 Zn 0.14957750 0.41531864 0.30898644 2 39 Zn 0.15184883 0.91282650 0.31146324 2 40 Zn 0.48652578 0.41197864 0.30909866 2 41 Zn 0.48257787 0.91183523 0.30920023 2 42 Zn 0.65109235 0.17157480 0.30788877 2 43 Zn 0.65976454 0.66194765 0.30729590 2 44 Zn 0.30763581 0.16161662 0.30731681 2 45 Zn 0.31744445 0.67151873 0.30808774 2 46 Zn 0.99382038 0.17140854 0.30887479 2 47 Zn 0.97484480 0.67127070 0.30894492 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31746660 0.50223691 0.39250114 4 133 Al 0.65073056 0.00335084 0.39206950 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 51 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.5706 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 -118090.2491 -118090.2429 -118090.2429 0.0255 -4.2256 Dipole moment in unit cell = 0.0000 -0.0000 -4.5547 D Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e siesta: 2 -118090.2515 -118090.2451 -118090.2451 0.0061 -4.2249 Dipole moment in unit cell = 0.0000 -0.0000 -4.5602 D Electric field for dipole correction = 0.000000 0.000000 0.001260 Ry/Bohr/e siesta: 3 -118090.2490 -118090.2453 -118090.2453 0.0054 -4.2242 Dipole moment in unit cell = 0.0000 -0.0000 -4.6213 D Electric field for dipole correction = 0.000000 0.000000 0.001277 Ry/Bohr/e siesta: 4 -118090.2471 -118090.2455 -118090.2455 0.0013 -4.2293 Dipole moment in unit cell = 0.0000 -0.0000 -4.6171 D Electric field for dipole correction = 0.000000 0.000000 0.001276 Ry/Bohr/e siesta: 5 -118090.2471 -118090.2457 -118090.2457 0.0011 -4.2288 Dipole moment in unit cell = 0.0000 -0.0000 -4.5656 D Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e siesta: 6 -118090.2472 -118090.2465 -118090.2465 0.0005 -4.2270 Dipole moment in unit cell = 0.0000 -0.0000 -4.5811 D Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e siesta: E_KS(eV) = -118090.2465 siesta: Atomic forces (eV/Ang): 1 0.037266 -0.032184 -0.043492 2 0.098001 0.053766 0.037103 3 -0.079389 0.087673 0.023673 4 -0.056691 0.052539 0.046745 5 -0.016166 0.033334 -0.004425 6 -0.012210 -0.093162 0.049675 7 -0.044787 -0.041777 0.024764 8 -0.031673 0.038741 -0.004891 9 -0.162574 -0.087268 -0.050124 10 -0.074806 -0.024280 -0.009118 11 0.065841 -0.046710 -0.060750 12 0.020569 -0.309085 0.063869 13 -0.003676 0.033504 0.016015 14 0.080842 0.069018 -0.050684 15 -0.003864 0.020273 -0.012096 16 0.000855 0.013246 0.001419 17 0.078564 -0.071775 -0.039452 18 -0.036400 0.097725 -0.076151 19 -0.046073 0.149795 0.036025 20 0.017612 -0.021171 0.011746 21 0.065969 -0.012610 0.026244 22 0.071119 -0.095733 -0.056292 23 -0.027459 -0.034566 -0.033743 24 0.026243 0.014311 0.001742 25 0.011182 0.018469 -0.025996 26 -0.001980 0.021604 -0.008895 27 0.027246 -0.101166 -0.020988 28 -0.017536 -0.038360 0.007468 29 -0.029987 0.014514 0.018619 30 -0.006493 0.024489 -0.062744 31 -0.004427 0.042126 -0.057810 32 0.061357 0.001249 0.006042 33 0.009331 -0.073821 0.021709 34 0.053073 -0.081753 0.042115 35 0.020731 -0.006075 -0.024983 36 0.107757 0.017264 -0.077694 37 0.028167 0.010637 -0.028164 38 0.001986 0.075751 0.028283 39 -0.030561 0.092526 0.010655 40 0.048307 -0.038078 -0.031984 41 -0.036631 -0.027747 0.053178 42 -0.023648 -0.006555 0.014674 43 -0.075627 -0.063622 0.068653 44 -0.074082 -0.008233 -0.005880 45 0.229290 0.059516 -0.012916 46 0.027483 0.031702 0.012869 47 -0.088429 -0.002841 0.035207 48 -0.035480 -0.033593 -0.010185 49 -0.089025 -0.078065 0.964785 50 -0.036568 -0.027584 0.268447 51 0.034995 -0.036494 0.280418 52 0.083865 -0.063148 0.975982 53 0.041428 -0.068457 0.384948 54 -0.029667 -0.066394 0.417035 55 -0.043566 0.095349 0.446365 56 0.013520 0.033856 0.218117 57 0.086859 0.096713 0.580455 58 -0.107463 0.087512 0.602782 59 -0.017775 0.034988 0.211512 60 0.041861 0.095767 0.462479 61 0.060066 0.019238 0.002427 62 0.079803 -0.081802 -0.088819 63 0.005278 -0.001911 -0.054860 64 -0.017293 0.012664 -0.054995 65 -0.064988 -0.090444 -0.098680 66 -0.050518 0.031001 0.017410 67 -0.026762 0.007988 -0.211671 68 -0.092917 0.031110 -0.258153 69 -0.065788 -0.001553 -0.179537 70 0.075228 -0.006339 -0.180128 71 0.095892 0.045467 -0.271645 72 0.020823 0.016905 -0.213232 73 -0.011005 0.008134 0.047063 74 -0.011549 0.008804 0.022431 75 0.005137 0.009547 0.069356 76 0.003391 0.005519 0.068322 77 0.010310 0.011093 0.021114 78 0.012233 0.002438 0.037571 79 0.009876 -0.000210 0.091274 80 0.016284 -0.001850 0.057328 81 0.006183 0.004435 0.047161 82 -0.007277 0.006784 0.046976 83 -0.013800 -0.005204 0.065679 84 -0.006536 -0.002151 0.095839 85 0.007065 0.042255 0.058406 86 -0.003410 0.042786 0.061782 87 -0.016700 0.036638 0.047225 88 -0.012806 0.045519 0.050815 89 0.007631 0.043184 0.047477 90 0.013091 0.031431 0.047800 91 -0.013310 -0.015322 -0.133504 92 -0.005509 -0.022158 -0.130578 93 0.006814 -0.014046 -0.128686 94 0.015670 -0.026712 -0.142148 95 0.005526 -0.022940 -0.149280 96 -0.010715 -0.025265 -0.145471 97 0.003446 0.023152 0.172869 98 0.003403 0.019640 0.170046 99 -0.001329 0.021932 0.167974 100 0.000800 0.021138 0.165816 101 -0.001581 0.020055 0.172593 102 -0.002572 0.022497 0.172403 103 0.000216 -0.019903 0.025201 104 -0.000956 -0.018938 0.028496 105 -0.002171 -0.018821 0.029836 106 0.000793 -0.017556 0.028616 107 0.002312 -0.018822 0.028120 108 0.001425 -0.017835 0.025336 109 -0.000076 -0.167935 -0.176005 110 -0.000427 -0.165782 -0.175875 111 -0.002146 -0.169188 -0.173276 112 -0.002018 -0.165448 -0.173756 113 0.001138 -0.166495 -0.175588 114 0.001529 -0.167974 -0.173021 115 -0.001238 0.068468 -0.204266 116 0.000267 0.067920 -0.203527 117 0.001902 0.069004 -0.204921 118 0.000436 0.066569 -0.207782 119 -0.000972 0.066316 -0.207975 120 -0.002574 0.068268 -0.204652 121 -0.000141 0.066320 -0.342217 122 -0.000007 0.066516 -0.340086 123 -0.000569 0.066897 -0.337379 124 -0.000434 0.067545 -0.337116 125 0.000608 0.065849 -0.350541 126 0.000701 0.064810 -0.352204 127 0.000002 -0.029612 -0.203329 128 0.000011 -0.029934 -0.205869 129 -0.000049 -0.030614 -0.208357 130 -0.000115 -0.030498 -0.208059 131 0.000063 -0.028611 -0.195018 132 0.000036 -0.028497 -0.194353 133 0.136340 0.351236 -0.059163 134 -0.085560 -0.086026 -0.048421 ---------------------------------------- Tot 0.222516 -0.123665 -0.251016 ---------------------------------------- Max 0.975982 Res 0.129099 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.351236 constrained Stress-tensor-Voigt (kbar): -17.84 -18.01 -7.68 0.08 -0.65 0.00 (Free)E + p*V (eV/cell) -118042.2436 Target enthalpy (eV/cell) -118090.2465 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.753 1.812 -0.018 1.736 1.740 1.732 -0.095 -0.083 -0.099 0.006 0.004 0.003 0.006 0.007 2 6.754 1.812 -0.019 1.736 1.746 1.730 -0.096 -0.084 -0.098 0.006 0.005 0.003 0.006 0.008 3 6.783 1.859 -0.036 1.668 1.868 1.687 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.783 1.859 -0.036 1.668 1.870 1.686 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.762 1.808 -0.018 1.722 1.745 1.755 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.769 1.879 -0.042 1.672 1.804 1.705 -0.073 -0.126 -0.083 0.005 0.007 0.007 0.008 0.006 7 6.792 1.841 -0.030 1.693 1.927 1.639 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.767 1.816 -0.022 1.740 1.745 1.741 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.772 1.818 -0.023 1.744 1.742 1.749 -0.097 -0.084 -0.106 0.007 0.005 0.004 0.007 0.008 10 6.792 1.841 -0.030 1.692 1.926 1.640 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.767 1.881 -0.042 1.670 1.796 1.708 -0.073 -0.125 -0.083 0.005 0.007 0.008 0.008 0.006 12 6.756 1.807 -0.017 1.713 1.746 1.757 -0.097 -0.084 -0.095 0.008 0.007 0.003 0.003 0.006 25 6.784 1.858 -0.038 1.764 1.714 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.780 1.734 1.772 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.040 1.762 1.741 1.742 -0.101 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.794 1.858 -0.040 1.761 1.743 1.744 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.780 1.733 1.771 -0.109 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.782 1.858 -0.038 1.762 1.713 1.756 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.815 1.860 -0.044 1.774 1.727 1.776 -0.107 -0.097 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.817 1.860 -0.045 1.775 1.728 1.777 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.790 1.861 -0.040 1.738 1.755 1.743 -0.097 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.817 1.860 -0.045 1.771 1.734 1.774 -0.106 -0.099 -0.107 0.007 0.007 0.005 0.007 0.006 35 6.816 1.860 -0.044 1.770 1.733 1.775 -0.106 -0.099 -0.108 0.007 0.007 0.005 0.007 0.006 36 6.791 1.860 -0.040 1.740 1.754 1.746 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.827 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.826 1.855 -0.043 1.767 1.755 1.773 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.755 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.817 1.855 -0.042 1.762 1.756 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.771 1.759 1.771 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.766 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -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 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.174 0.393 0.194 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.222 14 11.167 0.302 0.298 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 15 11.191 0.368 0.220 1.974 1.982 1.975 1.982 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.192 0.369 0.219 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.234 0.221 17 11.168 0.304 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 18 11.173 0.388 0.196 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.215 0.230 0.223 19 11.175 0.309 0.301 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.234 0.218 20 11.175 0.308 0.300 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.234 0.219 21 11.207 0.351 0.238 1.972 1.980 1.974 1.982 1.973 0.006 0.005 0.007 0.003 0.006 0.242 0.234 0.235 22 11.167 0.323 0.285 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.005 0.208 0.232 0.218 23 11.167 0.323 0.286 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.005 0.208 0.232 0.217 24 11.204 0.349 0.236 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.006 0.241 0.235 0.234 37 11.234 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.226 0.232 38 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.185 0.360 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 40 11.236 0.444 0.181 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.227 0.232 41 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 42 11.192 0.371 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.230 43 11.189 0.375 0.213 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.228 0.227 0.230 44 11.193 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 45 11.195 0.345 0.237 1.977 1.979 1.974 1.978 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.189 0.373 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.218 0.389 0.213 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.235 48 11.217 0.389 0.212 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.232 0.234 61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.232 63 11.160 0.319 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.230 64 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.183 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.347 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.071 0.506 0.035 0.209 0.244 0.209 0.114 0.072 0.111 0.143 0.108 0.068 0.108 0.144 134 2.072 0.505 0.035 0.207 0.245 0.208 0.114 0.072 0.114 0.145 0.110 0.067 0.108 0.144 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 366 MB siesta: ============================== Begin CG move = 51 ============================== outcoor: Atomic coordinates (fractional): 0.46355062 0.42298700 0.38190079 1 1 O 0.50482134 0.92271605 0.38174586 1 2 O 0.99272070 0.17204786 0.38110630 1 3 O 0.97576888 0.67215381 0.38090472 1 4 O 0.64889897 0.14956945 0.38076515 1 5 O 0.64928991 0.66336177 0.38224584 1 6 O 0.81390381 0.41217556 0.38051324 1 7 O 0.80042681 0.93100652 0.38134393 1 8 O 0.16816129 0.43083280 0.38150144 1 9 O 0.15525850 0.91191254 0.38076853 1 10 O 0.31885813 0.16395065 0.38255018 1 11 O 0.31937554 0.64993580 0.38128713 1 12 O 0.64939514 0.32878846 0.37143828 2 13 Zn 0.66132435 0.80943473 0.36282559 2 14 Zn 0.98447418 0.33738939 0.37007957 2 15 Zn 0.98449918 0.83750555 0.37005392 2 16 Zn 0.30688660 0.30962700 0.36285968 2 17 Zn 0.31972495 0.82865171 0.37163356 2 18 Zn 0.45543799 0.08748565 0.36114111 2 19 Zn 0.51020391 0.58792059 0.36122660 2 20 Zn 0.15159741 0.07842310 0.37070021 2 21 Zn 0.12071847 0.59860189 0.36148541 2 22 Zn 0.84832123 0.09827452 0.36143913 2 23 Zn 0.81687700 0.57855149 0.37011579 2 24 Zn 0.64602842 0.32963396 0.32744616 1 25 O 0.65218238 0.82935460 0.32240360 1 26 O 0.98719116 0.33479751 0.32599772 1 27 O 0.98146899 0.83455093 0.32597686 1 28 O 0.31693295 0.32935885 0.32244848 1 29 O 0.32259309 0.82973564 0.32759435 1 30 O 0.48420370 0.08209666 0.32114015 1 31 O 0.48414950 0.58228940 0.32115848 1 32 O 0.15169609 0.08132199 0.32496345 1 33 O 0.14902847 0.58618115 0.32134494 1 34 O 0.81934974 0.08610146 0.32135566 1 35 O 0.81627820 0.58101313 0.32484172 1 36 O 0.81662803 0.41255809 0.31137566 2 37 Zn 0.81974536 0.91477804 0.30898015 2 38 Zn 0.14928008 0.41463939 0.30901532 2 39 Zn 0.15191232 0.91282083 0.31141126 2 40 Zn 0.48629128 0.41180770 0.30914050 2 41 Zn 0.48259022 0.91163718 0.30918240 2 42 Zn 0.65139149 0.17147708 0.30793906 2 43 Zn 0.65841181 0.66189062 0.30730386 2 44 Zn 0.30951988 0.16173794 0.30732862 2 45 Zn 0.31730274 0.67141672 0.30807745 2 46 Zn 0.99388499 0.17096404 0.30889131 2 47 Zn 0.97496790 0.67101785 0.30888480 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31744152 0.50257151 0.39245616 4 133 Al 0.65083852 0.00301149 0.39214971 4 134 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 -4.5526 D Electric field for dipole correction = 0.000000 0.000000 0.001258 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2583 -118090.2569 -118090.2569 0.0231 -4.2315 Dipole moment in unit cell = 0.0000 -0.0000 -4.7402 D Electric field for dipole correction = 0.000000 0.000000 0.001310 Ry/Bohr/e siesta: 2 -118090.2594 -118090.2529 -118090.2529 0.0062 -4.2209 Dipole moment in unit cell = 0.0000 -0.0000 -4.6929 D Electric field for dipole correction = 0.000000 0.000000 0.001297 Ry/Bohr/e siesta: 3 -118090.2574 -118090.2546 -118090.2546 0.0050 -4.2258 Dipole moment in unit cell = 0.0000 -0.0000 -4.5368 D Electric field for dipole correction = 0.000000 0.000000 0.001254 Ry/Bohr/e siesta: 4 -118090.2568 -118090.2555 -118090.2555 0.0011 -4.2275 Dipole moment in unit cell = 0.0000 -0.0000 -4.5325 D Electric field for dipole correction = 0.000000 0.000000 0.001253 Ry/Bohr/e siesta: 5 -118090.2568 -118090.2555 -118090.2555 0.0011 -4.2270 Dipole moment in unit cell = 0.0000 -0.0000 -4.5924 D Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e siesta: 6 -118090.2563 -118090.2556 -118090.2556 0.0005 -4.2252 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: 7 -118090.2564 -118090.2559 -118090.2559 0.0003 -4.2278 Dipole moment in unit cell = 0.0000 -0.0000 -4.5767 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e siesta: E_KS(eV) = -118090.2559 siesta: Atomic forces (eV/Ang): 1 0.007089 -0.015063 -0.009341 2 0.010731 0.025008 0.017724 3 -0.034577 0.024624 -0.002015 4 -0.023513 0.004658 0.006643 5 -0.030895 0.040228 -0.025868 6 0.006231 -0.027210 0.014948 7 -0.019046 0.011063 0.011399 8 -0.003243 -0.030319 -0.001165 9 -0.028555 -0.006459 -0.013629 10 -0.029367 0.006976 -0.010125 11 0.016068 -0.007407 -0.009221 12 0.001430 -0.063993 0.001161 13 -0.008391 0.008248 0.014330 14 0.060614 0.020992 -0.022753 15 -0.008822 -0.001562 -0.013342 16 -0.007329 0.012029 -0.003822 17 0.013360 -0.007044 -0.005916 18 -0.025489 0.028963 -0.023158 19 -0.084670 0.038756 -0.012282 20 0.018472 -0.010361 -0.011806 21 0.000774 0.010728 0.014077 22 0.024048 -0.055002 -0.017911 23 -0.022408 0.007378 0.004547 24 -0.000184 0.006631 -0.007047 25 0.004341 0.023225 -0.009591 26 -0.001972 0.019520 -0.002545 27 0.029236 -0.049232 -0.013948 28 -0.005208 -0.021622 -0.001058 29 -0.023008 0.011322 0.006951 30 -0.010909 0.018835 -0.020537 31 -0.046997 0.036949 0.003729 32 0.045016 0.007513 0.004790 33 0.003642 -0.044286 0.021101 34 0.043432 -0.023759 0.026423 35 -0.007044 0.002543 -0.015062 36 0.062365 0.000909 -0.036747 37 0.010077 -0.002492 -0.009704 38 -0.007996 0.030067 0.019431 39 -0.015433 0.032484 0.001593 40 0.019079 -0.035048 -0.014146 41 -0.013349 -0.008893 0.025970 42 -0.005633 0.015711 0.006801 43 -0.048656 -0.042264 0.029678 44 0.031380 -0.001721 -0.003845 45 0.002481 0.017122 -0.015075 46 0.021444 0.008277 0.009682 47 -0.052980 0.029040 0.003669 48 -0.015114 -0.008879 -0.000593 49 -0.086647 -0.078580 0.951485 50 -0.035336 -0.035755 0.273094 51 0.036198 -0.037259 0.294616 52 0.083524 -0.072210 0.965422 53 0.038150 -0.067091 0.403663 54 -0.032058 -0.071313 0.413389 55 -0.043897 0.096817 0.455366 56 0.002943 0.035234 0.213975 57 0.086109 0.093719 0.573586 58 -0.096348 0.087710 0.586346 59 -0.008104 0.037401 0.207466 60 0.041754 0.095638 0.468803 61 0.060712 0.022825 0.008323 62 0.076376 -0.082777 -0.082260 63 0.012038 0.001528 -0.059869 64 -0.015176 0.008475 -0.063108 65 -0.067251 -0.083833 -0.088628 66 -0.052713 0.025375 0.015611 67 -0.028424 0.007694 -0.214293 68 -0.093842 0.034217 -0.262459 69 -0.066563 -0.008112 -0.178584 70 0.073843 -0.004391 -0.184024 71 0.097168 0.040828 -0.268410 72 0.024479 0.017262 -0.215404 73 -0.011120 0.006848 0.044870 74 -0.011530 0.009793 0.023344 75 0.004878 0.008369 0.068695 76 0.002240 0.006061 0.069478 77 0.011550 0.010371 0.020605 78 0.012983 0.003146 0.039356 79 0.010022 0.000297 0.091348 80 0.016467 -0.003013 0.059497 81 0.006278 0.005392 0.045599 82 -0.006524 0.005946 0.047496 83 -0.014394 -0.004323 0.064818 84 -0.007335 -0.002636 0.096632 85 0.006418 0.042378 0.059957 86 -0.003623 0.043116 0.061208 87 -0.016658 0.036537 0.047497 88 -0.012644 0.045235 0.049523 89 0.008177 0.043004 0.048758 90 0.013210 0.031619 0.047627 91 -0.013764 -0.016426 -0.133556 92 -0.006045 -0.021331 -0.130877 93 0.006957 -0.015179 -0.128376 94 0.015713 -0.025464 -0.141995 95 0.005844 -0.023766 -0.149396 96 -0.010198 -0.024254 -0.145992 97 0.003488 0.023151 0.172834 98 0.003365 0.019807 0.170591 99 -0.001201 0.021878 0.167732 100 0.000890 0.021141 0.166249 101 -0.001730 0.020143 0.172333 102 -0.002664 0.022568 0.172817 103 0.000247 -0.019660 0.025215 104 -0.000960 -0.019297 0.028462 105 -0.002224 -0.018685 0.029860 106 0.000690 -0.017902 0.028844 107 0.002350 -0.018605 0.028120 108 0.001506 -0.018124 0.025648 109 0.000029 -0.167660 -0.176002 110 -0.000387 -0.165898 -0.176170 111 -0.002232 -0.168884 -0.173313 112 -0.002062 -0.165573 -0.174066 113 0.001124 -0.166300 -0.175462 114 0.001529 -0.168084 -0.173332 115 -0.001273 0.068275 -0.204238 116 0.000163 0.068011 -0.203651 117 0.001941 0.068788 -0.204921 118 0.000525 0.066675 -0.207920 119 -0.000971 0.066175 -0.208054 120 -0.002559 0.068339 -0.204907 121 -0.000169 0.066502 -0.341308 122 -0.000017 0.066640 -0.339063 123 -0.000569 0.067105 -0.336473 124 -0.000428 0.067646 -0.336123 125 0.000637 0.066031 -0.349635 126 0.000703 0.064950 -0.351187 127 -0.000001 -0.029758 -0.204487 128 0.000012 -0.030099 -0.207015 129 -0.000048 -0.030763 -0.209515 130 -0.000116 -0.030668 -0.209203 131 0.000066 -0.028756 -0.196174 132 0.000035 -0.028660 -0.195500 133 0.045495 0.075673 -0.030752 134 -0.048244 -0.011280 -0.034801 ---------------------------------------- Tot -0.138698 -0.032855 -0.151948 ---------------------------------------- Max 0.965422 Res 0.123100 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.084670 constrained Stress-tensor-Voigt (kbar): -17.79 -18.11 -7.64 0.04 -0.68 0.01 (Free)E + p*V (eV/cell) -118042.2412 Target enthalpy (eV/cell) -118090.2559 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.753 1.812 -0.019 1.736 1.742 1.732 -0.096 -0.084 -0.099 0.006 0.004 0.003 0.006 0.008 2 6.755 1.812 -0.019 1.736 1.745 1.731 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 3 6.782 1.859 -0.036 1.667 1.867 1.687 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.782 1.859 -0.036 1.667 1.868 1.686 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.761 1.808 -0.018 1.722 1.745 1.755 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.768 1.879 -0.042 1.672 1.803 1.703 -0.073 -0.126 -0.083 0.005 0.007 0.007 0.008 0.006 7 6.792 1.841 -0.030 1.694 1.926 1.638 -0.082 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.769 1.817 -0.022 1.742 1.745 1.743 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.769 1.817 -0.022 1.742 1.744 1.745 -0.096 -0.084 -0.105 0.007 0.005 0.004 0.006 0.008 10 6.791 1.841 -0.030 1.692 1.925 1.639 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.768 1.881 -0.042 1.672 1.799 1.706 -0.074 -0.125 -0.083 0.005 0.007 0.007 0.008 0.006 12 6.759 1.808 -0.018 1.720 1.744 1.756 -0.099 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.784 1.858 -0.038 1.763 1.714 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.780 1.735 1.771 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.793 1.858 -0.040 1.761 1.742 1.743 -0.101 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.794 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.780 1.733 1.771 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.782 1.858 -0.038 1.762 1.713 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.817 1.860 -0.044 1.774 1.728 1.777 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.818 1.860 -0.045 1.775 1.729 1.778 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.789 1.861 -0.040 1.737 1.756 1.742 -0.097 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.816 1.860 -0.044 1.771 1.733 1.775 -0.106 -0.099 -0.107 0.007 0.007 0.005 0.007 0.006 35 6.816 1.860 -0.044 1.770 1.733 1.775 -0.106 -0.099 -0.108 0.007 0.007 0.005 0.007 0.006 36 6.790 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.828 1.854 -0.043 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.174 0.393 0.194 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.222 14 11.167 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 15 11.191 0.367 0.220 1.974 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.234 0.221 16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.234 0.221 17 11.167 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 18 11.175 0.391 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.009 0.006 0.008 0.214 0.230 0.223 19 11.175 0.308 0.301 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.234 0.218 20 11.174 0.307 0.301 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 21 11.208 0.354 0.236 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.235 22 11.168 0.325 0.285 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.208 0.232 0.218 23 11.167 0.323 0.286 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.208 0.232 0.217 24 11.206 0.352 0.236 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.006 0.241 0.235 0.235 37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.226 0.231 38 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 40 11.236 0.443 0.181 1.978 1.980 1.977 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.234 0.227 0.231 41 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 42 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 43 11.188 0.373 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.193 0.344 0.236 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 45 11.195 0.345 0.237 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.189 0.373 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.228 0.230 47 11.217 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.235 48 11.216 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.232 0.234 61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.232 66 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.071 0.505 0.035 0.207 0.244 0.209 0.114 0.072 0.112 0.144 0.110 0.068 0.107 0.144 134 2.069 0.503 0.035 0.207 0.244 0.208 0.114 0.072 0.113 0.144 0.110 0.067 0.107 0.144 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 19. Mean atomic displacement = 0.0062 * Maximum dynamic memory allocated = 367 MB siesta: ============================== Begin CG move = 52 ============================== outcoor: Atomic coordinates (fractional): 0.46371909 0.42302560 0.38194835 1 1 O 0.50458320 0.92299949 0.38177375 1 2 O 0.99251239 0.17212690 0.38107859 1 3 O 0.97557318 0.67214407 0.38084872 1 4 O 0.64834044 0.14990572 0.38061528 1 5 O 0.64933128 0.66345960 0.38225359 1 6 O 0.81386284 0.41235887 0.38051339 1 7 O 0.80034035 0.93057988 0.38139145 1 8 O 0.16815736 0.43102352 0.38150180 1 9 O 0.15523689 0.91211263 0.38073319 1 10 O 0.31863549 0.16440210 0.38259128 1 11 O 0.31930533 0.64970352 0.38117682 1 12 O 0.64933527 0.32881662 0.37147835 2 13 Zn 0.66173581 0.80961611 0.36275555 2 14 Zn 0.98443203 0.33732604 0.37005507 2 15 Zn 0.98452209 0.83763597 0.37005103 2 16 Zn 0.30674429 0.30977821 0.36278588 2 17 Zn 0.31962633 0.82870961 0.37166186 2 18 Zn 0.45391343 0.08738186 0.36112431 2 19 Zn 0.51051791 0.58786783 0.36117370 2 20 Zn 0.15152306 0.07857030 0.37071825 2 21 Zn 0.12098621 0.59836746 0.36145840 2 22 Zn 0.84805239 0.09845455 0.36146865 2 23 Zn 0.81672704 0.57862763 0.37011895 2 24 Zn 0.64597064 0.32984242 0.32745412 1 25 O 0.65220628 0.82958113 0.32237628 1 26 O 0.98764522 0.33492373 0.32597717 1 27 O 0.98125762 0.83470502 0.32596292 1 28 O 0.31674072 0.32951302 0.32240179 1 29 O 0.32247345 0.82995850 0.32761064 1 30 O 0.48322510 0.08254851 0.32118544 1 31 O 0.48472271 0.58252591 0.32112268 1 32 O 0.15123677 0.08107938 0.32506180 1 33 O 0.14929494 0.58647564 0.32135926 1 34 O 0.81909557 0.08644515 0.32134853 1 35 O 0.81677725 0.58088992 0.32490292 1 36 O 0.81659193 0.41250671 0.31138833 2 37 Zn 0.81954832 0.91538723 0.30900858 2 38 Zn 0.14931697 0.41526020 0.30900177 2 39 Zn 0.15203807 0.91256706 0.31141636 2 40 Zn 0.48631037 0.41183880 0.30916132 2 41 Zn 0.48253558 0.91186393 0.30920407 2 42 Zn 0.65081106 0.17122226 0.30796146 2 43 Zn 0.65943950 0.66191013 0.30729280 2 44 Zn 0.30847954 0.16179513 0.30729620 2 45 Zn 0.31756411 0.67153486 0.30809980 2 46 Zn 0.99340007 0.17142735 0.30888827 2 47 Zn 0.97477060 0.67109519 0.30891765 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31784080 0.50293783 0.39242893 4 133 Al 0.65036928 0.00311995 0.39204504 4 134 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 -4.6777 D Electric field for dipole correction = 0.000000 0.000000 0.001293 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2591 -118090.2717 -118090.2717 0.0252 -4.2279 Dipole moment in unit cell = 0.0000 -0.0000 -4.2823 D Electric field for dipole correction = 0.000000 0.000000 0.001184 Ry/Bohr/e siesta: 2 -118090.2642 -118090.2596 -118090.2596 0.0057 -4.2211 Dipole moment in unit cell = 0.0000 -0.0000 -4.3890 D Electric field for dipole correction = 0.000000 0.000000 0.001213 Ry/Bohr/e siesta: 3 -118090.2615 -118090.2628 -118090.2628 0.0062 -4.2237 Dipole moment in unit cell = 0.0000 -0.0000 -4.5994 D Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e siesta: 4 -118090.2588 -118090.2584 -118090.2584 0.0008 -4.2290 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 -118090.2588 -118090.2584 -118090.2584 0.0008 -4.2289 Dipole moment in unit cell = 0.0000 -0.0000 -4.5940 D Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e siesta: 6 -118090.2588 -118090.2584 -118090.2584 0.0005 -4.2282 Dipole moment in unit cell = 0.0000 -0.0000 -4.5913 D Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e siesta: E_KS(eV) = -118090.2585 siesta: Atomic forces (eV/Ang): 1 0.006962 -0.013215 -0.026177 2 -0.038235 -0.022028 -0.013369 3 -0.024820 0.010786 0.011201 4 0.038206 0.014204 -0.016916 5 -0.011562 -0.064778 0.001833 6 -0.019917 0.013475 -0.007485 7 -0.007573 -0.024286 0.005025 8 -0.062258 0.070414 0.008271 9 0.027017 -0.001819 -0.003167 10 -0.026214 -0.010018 0.004215 11 -0.031229 0.008487 0.029093 12 0.014685 0.049502 -0.029349 13 0.007181 0.016893 0.006931 14 0.008488 -0.051347 -0.005144 15 -0.010835 0.045618 0.000210 16 -0.007992 -0.033681 -0.005195 17 0.022105 0.003989 0.004012 18 -0.013169 0.007001 -0.032014 19 0.076418 0.013720 -0.018916 20 0.062391 -0.002302 0.007515 21 -0.006026 0.005265 0.016755 22 -0.053360 -0.011822 0.041558 23 -0.016408 -0.022320 -0.021375 24 0.022143 -0.005735 0.001650 25 0.015311 -0.011217 -0.020598 26 -0.008936 0.005218 -0.015530 27 -0.004112 -0.025015 -0.002912 28 -0.013343 -0.017429 -0.003348 29 -0.016347 0.007511 0.003607 30 0.011850 -0.001802 -0.017226 31 0.005341 0.000311 -0.024240 32 0.023213 0.008799 -0.010068 33 -0.006404 -0.016429 -0.005920 34 0.026863 -0.014589 -0.006476 35 -0.008283 0.003804 0.006395 36 0.031587 -0.004623 -0.040311 37 0.017148 -0.011465 -0.011236 38 0.022736 0.048440 0.003590 39 -0.012893 0.055184 -0.002735 40 -0.015122 0.017839 -0.015609 41 -0.015950 -0.003660 0.008345 42 -0.006689 -0.005181 -0.001256 43 -0.003135 0.035700 0.045099 44 -0.021776 0.006444 -0.001824 45 0.056679 0.023865 0.000919 46 0.011320 -0.000092 0.002050 47 0.032389 -0.078512 0.012196 48 0.038209 -0.002511 -0.019145 49 -0.085074 -0.077229 0.957360 50 -0.037163 -0.032098 0.280165 51 0.033986 -0.034861 0.287376 52 0.086223 -0.070483 0.966620 53 0.037541 -0.067062 0.406753 54 -0.031100 -0.066921 0.426122 55 -0.046896 0.092897 0.466122 56 0.009545 0.035691 0.218205 57 0.086067 0.095256 0.576452 58 -0.099329 0.085453 0.596441 59 -0.012741 0.036382 0.201713 60 0.042590 0.096928 0.475748 61 0.059220 0.021120 0.006171 62 0.079227 -0.083019 -0.088166 63 0.011129 0.001989 -0.061345 64 -0.016138 0.006817 -0.057849 65 -0.069377 -0.087023 -0.090923 66 -0.051703 0.028338 0.014861 67 -0.025549 0.010927 -0.212937 68 -0.094694 0.032427 -0.262658 69 -0.065263 -0.005866 -0.180650 70 0.072370 -0.004149 -0.180091 71 0.093910 0.041485 -0.265584 72 0.026020 0.018329 -0.214480 73 -0.011046 0.007503 0.044891 74 -0.011565 0.009419 0.023569 75 0.004267 0.008448 0.069330 76 0.002912 0.006410 0.069138 77 0.011283 0.010591 0.021591 78 0.012832 0.003053 0.038776 79 0.009501 -0.000204 0.091280 80 0.016706 -0.002424 0.059247 81 0.006405 0.005181 0.046444 82 -0.006715 0.006148 0.047126 83 -0.013785 -0.004492 0.064865 84 -0.007493 -0.002626 0.096776 85 0.006240 0.042234 0.059373 86 -0.003443 0.043080 0.061403 87 -0.016577 0.036743 0.046981 88 -0.012768 0.045155 0.049905 89 0.008329 0.043123 0.048647 90 0.013119 0.031466 0.047376 91 -0.013547 -0.016039 -0.133624 92 -0.006111 -0.021705 -0.130937 93 0.006771 -0.014927 -0.128663 94 0.015872 -0.025581 -0.141883 95 0.005820 -0.023609 -0.149074 96 -0.010309 -0.024573 -0.146210 97 0.003454 0.023133 0.172917 98 0.003389 0.019816 0.170460 99 -0.001165 0.021943 0.167783 100 0.000853 0.021144 0.166124 101 -0.001747 0.020104 0.172383 102 -0.002608 0.022585 0.172718 103 0.000253 -0.019759 0.025209 104 -0.000986 -0.019278 0.028452 105 -0.002227 -0.018738 0.029913 106 0.000708 -0.017838 0.028846 107 0.002347 -0.018723 0.028152 108 0.001525 -0.018087 0.025628 109 0.000029 -0.167650 -0.176096 110 -0.000390 -0.165804 -0.176153 111 -0.002232 -0.168882 -0.173406 112 -0.002066 -0.165485 -0.174042 113 0.001119 -0.166290 -0.175521 114 0.001543 -0.167999 -0.173324 115 -0.001267 0.068280 -0.204321 116 0.000159 0.067921 -0.203672 117 0.001940 0.068788 -0.204963 118 0.000530 0.066592 -0.207959 119 -0.000976 0.066179 -0.208106 120 -0.002564 0.068254 -0.204921 121 -0.000174 0.066572 -0.340876 122 -0.000008 0.066721 -0.338674 123 -0.000576 0.067169 -0.336045 124 -0.000430 0.067743 -0.335718 125 0.000635 0.066092 -0.349210 126 0.000710 0.065046 -0.350785 127 -0.000003 -0.029827 -0.204994 128 0.000012 -0.030166 -0.207522 129 -0.000049 -0.030832 -0.210018 130 -0.000115 -0.030735 -0.209715 131 0.000067 -0.028827 -0.196681 132 0.000035 -0.028726 -0.196009 133 -0.027399 -0.067538 -0.013206 134 0.038690 0.056782 -0.041308 ---------------------------------------- Tot 0.136169 -0.116019 -0.159975 ---------------------------------------- Max 0.966620 Res 0.123717 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.078512 constrained Stress-tensor-Voigt (kbar): -17.81 -18.10 -7.68 -0.00 -0.66 0.03 (Free)E + p*V (eV/cell) -118042.1882 Target enthalpy (eV/cell) -118090.2585 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.753 1.812 -0.018 1.736 1.741 1.732 -0.095 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.756 1.812 -0.019 1.737 1.745 1.732 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 3 6.782 1.859 -0.036 1.667 1.868 1.687 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.781 1.859 -0.036 1.667 1.869 1.686 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.760 1.807 -0.018 1.719 1.746 1.755 -0.099 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.768 1.880 -0.042 1.672 1.802 1.703 -0.074 -0.126 -0.083 0.005 0.007 0.007 0.008 0.006 7 6.792 1.841 -0.030 1.693 1.926 1.639 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.767 1.817 -0.022 1.740 1.746 1.741 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.768 1.817 -0.022 1.742 1.744 1.743 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.692 1.926 1.640 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.768 1.881 -0.042 1.672 1.797 1.708 -0.074 -0.125 -0.083 0.005 0.007 0.008 0.008 0.006 12 6.762 1.808 -0.018 1.723 1.744 1.756 -0.101 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.784 1.858 -0.038 1.763 1.715 1.756 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.780 1.734 1.771 -0.109 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.793 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.793 1.858 -0.040 1.760 1.742 1.744 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.780 1.733 1.772 -0.109 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.783 1.858 -0.038 1.763 1.713 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.817 1.860 -0.045 1.775 1.728 1.777 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.818 1.860 -0.045 1.775 1.728 1.778 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.788 1.861 -0.040 1.737 1.754 1.743 -0.096 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.817 1.860 -0.045 1.771 1.734 1.775 -0.106 -0.099 -0.108 0.007 0.008 0.005 0.007 0.006 35 6.817 1.860 -0.044 1.770 1.734 1.775 -0.106 -0.099 -0.108 0.007 0.008 0.005 0.007 0.006 36 6.791 1.860 -0.040 1.739 1.756 1.745 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.828 1.854 -0.042 1.774 1.756 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.766 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.174 0.392 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.222 14 11.167 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 15 11.191 0.367 0.220 1.974 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.234 0.221 16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.234 0.221 17 11.168 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 18 11.175 0.391 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.009 0.006 0.008 0.214 0.230 0.223 19 11.174 0.306 0.303 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.234 0.218 20 11.174 0.307 0.301 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 21 11.207 0.353 0.237 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.235 0.235 22 11.168 0.324 0.285 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.208 0.232 0.217 23 11.168 0.323 0.286 1.972 1.979 1.969 1.971 1.979 0.004 0.006 0.009 0.007 0.005 0.208 0.232 0.217 24 11.205 0.350 0.236 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.006 0.242 0.235 0.235 37 11.234 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.226 0.232 38 11.184 0.359 0.222 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 40 11.235 0.443 0.181 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.227 0.231 41 11.190 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 42 11.191 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.229 43 11.189 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.193 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 45 11.195 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.189 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.217 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.235 48 11.216 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.234 61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.232 63 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.070 0.504 0.035 0.207 0.244 0.209 0.113 0.072 0.113 0.144 0.110 0.068 0.107 0.143 134 2.072 0.504 0.035 0.206 0.245 0.207 0.114 0.072 0.114 0.144 0.110 0.067 0.108 0.144 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 368 MB siesta: ============================== Begin CG move = 53 ============================== outcoor: Atomic coordinates (fractional): 0.46367419 0.42301531 0.38193568 1 1 O 0.50464666 0.92292395 0.38176632 1 2 O 0.99256791 0.17210584 0.38108598 1 3 O 0.97562534 0.67214667 0.38086365 1 4 O 0.64848929 0.14981610 0.38065522 1 5 O 0.64932026 0.66343353 0.38225152 1 6 O 0.81387376 0.41231002 0.38051335 1 7 O 0.80036339 0.93069358 0.38137879 1 8 O 0.16815841 0.43097269 0.38150171 1 9 O 0.15524265 0.91205931 0.38074261 1 10 O 0.31869482 0.16428179 0.38258033 1 11 O 0.31932404 0.64976542 0.38120621 1 12 O 0.64935122 0.32880911 0.37146767 2 13 Zn 0.66162615 0.80956777 0.36277422 2 14 Zn 0.98444327 0.33734293 0.37006160 2 15 Zn 0.98451599 0.83760122 0.37005180 2 16 Zn 0.30678222 0.30973791 0.36280555 2 17 Zn 0.31965261 0.82869418 0.37165432 2 18 Zn 0.45431972 0.08740952 0.36112879 2 19 Zn 0.51043423 0.58788189 0.36118780 2 20 Zn 0.15154287 0.07853107 0.37071345 2 21 Zn 0.12091485 0.59842993 0.36146560 2 22 Zn 0.84812403 0.09840657 0.36146079 2 23 Zn 0.81676700 0.57860734 0.37011811 2 24 Zn 0.64598604 0.32978687 0.32745200 1 25 O 0.65219991 0.82952076 0.32238356 1 26 O 0.98752421 0.33489009 0.32598265 1 27 O 0.98131395 0.83466396 0.32596664 1 28 O 0.31679195 0.32947194 0.32241424 1 29 O 0.32250533 0.82989911 0.32760630 1 30 O 0.48348589 0.08242809 0.32117337 1 31 O 0.48456995 0.58246288 0.32113222 1 32 O 0.15135918 0.08114403 0.32503559 1 33 O 0.14922393 0.58639716 0.32135545 1 34 O 0.81916330 0.08635356 0.32135043 1 35 O 0.81664426 0.58092275 0.32488661 1 36 O 0.81660155 0.41252040 0.31138495 2 37 Zn 0.81960083 0.91522488 0.30900100 2 38 Zn 0.14930714 0.41509476 0.30900538 2 39 Zn 0.15200456 0.91263469 0.31141500 2 40 Zn 0.48630528 0.41183051 0.30915577 2 41 Zn 0.48255014 0.91180350 0.30919830 2 42 Zn 0.65096574 0.17129017 0.30795549 2 43 Zn 0.65916562 0.66190493 0.30729575 2 44 Zn 0.30875678 0.16177989 0.30730484 2 45 Zn 0.31749446 0.67150338 0.30809384 2 46 Zn 0.99352930 0.17130388 0.30888908 2 47 Zn 0.97482318 0.67107458 0.30890890 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31773440 0.50284021 0.39243619 4 133 Al 0.65049433 0.00309105 0.39207293 4 134 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 -4.5622 D Electric field for dipole correction = 0.000000 0.000000 0.001261 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2594 -118090.2551 -118090.2551 0.0229 -4.2263 Dipole moment in unit cell = 0.0000 -0.0000 -4.6982 D Electric field for dipole correction = 0.000000 0.000000 0.001299 Ry/Bohr/e siesta: 2 -118090.2588 -118090.2584 -118090.2584 0.0020 -4.2228 Dipole moment in unit cell = 0.0000 -0.0000 -4.6818 D Electric field for dipole correction = 0.000000 0.000000 0.001294 Ry/Bohr/e siesta: 3 -118090.2588 -118090.2581 -118090.2581 0.0019 -4.2305 Dipole moment in unit cell = 0.0000 -0.0000 -4.5896 D Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e siesta: 4 -118090.2593 -118090.2591 -118090.2591 0.0002 -4.2294 Dipole moment in unit cell = 0.0000 -0.0000 -4.5878 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: E_KS(eV) = -118090.2591 siesta: Atomic forces (eV/Ang): 1 0.006877 -0.011679 -0.023404 2 -0.027561 -0.010223 -0.007392 3 -0.027236 0.014398 0.010184 4 0.024814 0.011858 -0.009471 5 -0.014920 -0.037919 -0.005516 6 -0.013855 0.003130 -0.002516 7 -0.010513 -0.016277 0.007356 8 -0.047928 0.047739 0.002840 9 0.012450 -0.002611 -0.006346 10 -0.026489 -0.006119 0.002658 11 -0.022072 0.002668 0.019217 12 0.011990 0.020752 -0.018249 13 0.004428 0.012690 0.007816 14 0.022457 -0.036418 -0.005949 15 -0.008936 0.034891 -0.003398 16 -0.008832 -0.023386 -0.005341 17 0.020790 0.005335 0.000862 18 -0.018210 0.013508 -0.030284 19 0.027547 0.018738 -0.021593 20 0.052280 -0.005234 0.003649 21 -0.004411 0.005400 0.015815 22 -0.034779 -0.021600 0.026062 23 -0.016488 -0.015674 -0.016076 24 0.016496 -0.002671 -0.001744 25 0.012660 -0.002841 -0.017040 26 -0.006167 0.010355 -0.011938 27 0.003439 -0.030014 -0.005767 28 -0.011587 -0.018622 -0.002679 29 -0.019286 0.010103 0.004698 30 0.007362 0.003150 -0.018165 31 -0.008013 0.006729 -0.018630 32 0.028707 0.007148 -0.005976 33 -0.003892 -0.021493 -0.002507 34 0.030671 -0.017770 0.000888 35 -0.009923 0.002421 0.001486 36 0.038734 -0.002537 -0.041050 37 0.016617 -0.008563 -0.010503 38 0.019571 0.041609 0.007251 39 -0.014024 0.040198 -0.001953 40 -0.006829 -0.000853 -0.015659 41 -0.015382 -0.003860 0.013113 42 -0.004868 -0.000244 0.000485 43 -0.012901 0.017916 0.043251 44 0.003399 0.007178 -0.003338 45 0.040155 0.016519 0.001307 46 0.013220 0.003150 0.004354 47 0.014856 -0.054304 0.010310 48 0.026934 -0.005407 -0.016882 49 -0.085414 -0.077344 0.956240 50 -0.037275 -0.032616 0.278597 51 0.034413 -0.034727 0.289044 52 0.086041 -0.070657 0.966646 53 0.037644 -0.066815 0.405856 54 -0.031135 -0.066966 0.423391 55 -0.046313 0.092913 0.463827 56 0.009722 0.035327 0.216925 57 0.086479 0.094950 0.575870 58 -0.099133 0.085691 0.594641 59 -0.013045 0.035977 0.202979 60 0.042054 0.096464 0.474219 61 0.059761 0.021685 0.006632 62 0.078302 -0.082970 -0.087172 63 0.011531 0.002075 -0.061356 64 -0.016121 0.007356 -0.059077 65 -0.068796 -0.086082 -0.090718 66 -0.051796 0.027527 0.014788 67 -0.026057 0.009945 -0.213047 68 -0.094456 0.032697 -0.262798 69 -0.065766 -0.006688 -0.180123 70 0.072992 -0.004240 -0.181215 71 0.094796 0.041304 -0.266432 72 0.025278 0.017795 -0.214805 73 -0.011089 0.007274 0.044867 74 -0.011634 0.009580 0.023498 75 0.004470 0.008355 0.069075 76 0.002710 0.006260 0.069166 77 0.011450 0.010600 0.021285 78 0.012871 0.003004 0.038875 79 0.009600 -0.000073 0.091275 80 0.016618 -0.002556 0.059259 81 0.006361 0.005197 0.046193 82 -0.006664 0.006110 0.047185 83 -0.013949 -0.004406 0.064785 84 -0.007368 -0.002617 0.096727 85 0.006267 0.042280 0.059520 86 -0.003504 0.043081 0.061403 87 -0.016614 0.036698 0.047117 88 -0.012726 0.045181 0.049829 89 0.008280 0.043086 0.048736 90 0.013172 0.031488 0.047435 91 -0.013601 -0.016132 -0.133619 92 -0.006076 -0.021632 -0.130920 93 0.006817 -0.014988 -0.128577 94 0.015829 -0.025526 -0.141895 95 0.005839 -0.023647 -0.149134 96 -0.010310 -0.024468 -0.146111 97 0.003469 0.023141 0.172878 98 0.003392 0.019823 0.170454 99 -0.001186 0.021927 0.167753 100 0.000876 0.021158 0.166133 101 -0.001739 0.020122 0.172344 102 -0.002631 0.022588 0.172734 103 0.000246 -0.019750 0.025185 104 -0.000988 -0.019285 0.028444 105 -0.002228 -0.018734 0.029885 106 0.000706 -0.017876 0.028832 107 0.002356 -0.018711 0.028112 108 0.001518 -0.018099 0.025608 109 0.000032 -0.167659 -0.176062 110 -0.000395 -0.165835 -0.176154 111 -0.002234 -0.168884 -0.173369 112 -0.002060 -0.165508 -0.174032 113 0.001118 -0.166291 -0.175493 114 0.001540 -0.168035 -0.173308 115 -0.001272 0.068285 -0.204289 116 0.000163 0.067945 -0.203659 117 0.001945 0.068795 -0.204943 118 0.000527 0.066614 -0.207946 119 -0.000978 0.066186 -0.208085 120 -0.002560 0.068276 -0.204908 121 -0.000171 0.066550 -0.340994 122 -0.000018 0.066699 -0.338776 123 -0.000572 0.067143 -0.336163 124 -0.000431 0.067716 -0.335829 125 0.000637 0.066076 -0.349330 126 0.000709 0.065017 -0.350898 127 -0.000003 -0.029806 -0.204844 128 0.000012 -0.030146 -0.207373 129 -0.000048 -0.030812 -0.209870 130 -0.000116 -0.030714 -0.209564 131 0.000067 -0.028806 -0.196531 132 0.000035 -0.028706 -0.195858 133 -0.007466 -0.032412 -0.019030 134 0.016931 0.039690 -0.038625 ---------------------------------------- Tot 0.080990 -0.116303 -0.164446 ---------------------------------------- Max 0.966646 Res 0.123179 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.054304 constrained Stress-tensor-Voigt (kbar): -17.81 -18.11 -7.67 0.00 -0.67 0.03 (Free)E + p*V (eV/cell) -118042.1880 Target enthalpy (eV/cell) -118090.2591 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.753 1.812 -0.018 1.736 1.741 1.732 -0.095 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.756 1.812 -0.019 1.737 1.745 1.732 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 3 6.782 1.859 -0.036 1.667 1.868 1.687 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.781 1.859 -0.036 1.667 1.869 1.686 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.760 1.808 -0.018 1.720 1.745 1.755 -0.099 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.768 1.880 -0.042 1.672 1.803 1.703 -0.074 -0.126 -0.083 0.005 0.007 0.007 0.008 0.006 7 6.792 1.841 -0.030 1.693 1.926 1.639 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.767 1.817 -0.022 1.740 1.746 1.741 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.768 1.817 -0.022 1.742 1.744 1.744 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.692 1.926 1.640 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.768 1.881 -0.042 1.672 1.798 1.707 -0.074 -0.125 -0.083 0.005 0.007 0.008 0.008 0.006 12 6.761 1.808 -0.018 1.722 1.744 1.756 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.784 1.858 -0.038 1.763 1.715 1.756 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.780 1.735 1.771 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.793 1.858 -0.040 1.761 1.742 1.743 -0.101 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.793 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.780 1.733 1.772 -0.109 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.783 1.858 -0.038 1.763 1.713 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.817 1.860 -0.045 1.775 1.728 1.777 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.818 1.860 -0.045 1.775 1.729 1.778 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.788 1.861 -0.040 1.737 1.754 1.742 -0.096 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.816 1.860 -0.045 1.771 1.734 1.775 -0.106 -0.099 -0.108 0.007 0.008 0.005 0.007 0.006 35 6.816 1.860 -0.044 1.770 1.734 1.775 -0.106 -0.099 -0.108 0.007 0.007 0.005 0.007 0.006 36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.828 1.854 -0.042 1.774 1.756 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.766 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.174 0.392 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.222 14 11.167 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 15 11.191 0.367 0.220 1.974 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.234 0.221 16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.234 0.221 17 11.167 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 18 11.175 0.391 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.009 0.006 0.008 0.214 0.230 0.223 19 11.174 0.307 0.302 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.234 0.218 20 11.174 0.307 0.301 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 21 11.208 0.353 0.237 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.235 22 11.168 0.324 0.285 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.208 0.232 0.217 23 11.168 0.323 0.286 1.972 1.979 1.969 1.971 1.978 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.217 24 11.206 0.351 0.236 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.006 0.242 0.235 0.235 37 11.234 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.226 0.231 38 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 39 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.229 0.229 40 11.235 0.443 0.181 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.227 0.231 41 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 42 11.191 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 43 11.188 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.193 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 45 11.195 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.189 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.228 0.230 47 11.217 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.235 48 11.216 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.232 0.234 61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.232 63 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.070 0.504 0.035 0.207 0.244 0.209 0.113 0.072 0.113 0.144 0.110 0.068 0.107 0.143 134 2.071 0.504 0.035 0.206 0.245 0.208 0.114 0.072 0.114 0.144 0.110 0.067 0.108 0.144 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 20. Mean atomic displacement = 0.0046 * Maximum dynamic memory allocated = 368 MB siesta: ============================== Begin CG move = 54 ============================== outcoor: Atomic coordinates (fractional): 0.46382119 0.42294388 0.38191723 1 1 O 0.50427848 0.92298764 0.38176700 1 2 O 0.99221773 0.17225790 0.38109046 1 3 O 0.97574951 0.67223407 0.38081815 1 4 O 0.64807279 0.14969084 0.38056944 1 5 O 0.64921661 0.66350736 0.38225087 1 6 O 0.81375853 0.41227595 0.38052678 1 7 O 0.79988876 0.93084962 0.38140797 1 8 O 0.16826835 0.43104878 0.38149037 1 9 O 0.15499356 0.91211281 0.38072956 1 10 O 0.31838382 0.16453078 0.38263600 1 11 O 0.31939635 0.64980958 0.38111732 1 12 O 0.64936076 0.32892216 0.37150211 2 13 Zn 0.66203606 0.80937590 0.36272801 2 14 Zn 0.98434162 0.33758258 0.37004305 2 15 Zn 0.98444817 0.83748506 0.37004065 2 16 Zn 0.30689720 0.30985589 0.36276980 2 17 Zn 0.31943902 0.82882864 0.37161364 2 18 Zn 0.45379668 0.08750295 0.36108110 2 19 Zn 0.51106300 0.58781446 0.36116768 2 20 Zn 0.15146562 0.07864753 0.37075127 2 21 Zn 0.12073751 0.59814323 0.36149926 2 22 Zn 0.84783989 0.09837554 0.36144652 2 23 Zn 0.81683951 0.57862503 0.37011654 2 24 Zn 0.64607066 0.32987013 0.32742509 1 25 O 0.65215654 0.82971591 0.32234807 1 26 O 0.98778467 0.33472021 0.32596180 1 27 O 0.98110292 0.83459686 0.32595473 1 28 O 0.31652138 0.32962854 0.32239916 1 29 O 0.32251105 0.83003630 0.32758156 1 30 O 0.48291914 0.08270891 0.32116244 1 31 O 0.48511782 0.58263809 0.32110328 1 32 O 0.15109198 0.08085404 0.32508075 1 33 O 0.14963440 0.58640767 0.32136430 1 34 O 0.81894560 0.08654615 0.32134952 1 35 O 0.81724479 0.58084071 0.32484303 1 36 O 0.81673270 0.41242776 0.31137229 2 37 Zn 0.81967718 0.91585683 0.30902854 2 38 Zn 0.14919971 0.41572158 0.30899499 2 39 Zn 0.15200673 0.91249976 0.31138916 2 40 Zn 0.48617663 0.41181618 0.30919010 2 41 Zn 0.48247875 0.91191623 0.30921013 2 42 Zn 0.65055633 0.17130085 0.30804533 2 43 Zn 0.65971571 0.66197069 0.30728410 2 44 Zn 0.30859189 0.16193742 0.30729082 2 45 Zn 0.31774545 0.67158763 0.30811304 2 46 Zn 0.99341773 0.17111527 0.30890626 2 47 Zn 0.97496560 0.67107157 0.30889486 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31786912 0.50277302 0.39238788 4 133 Al 0.65040934 0.00345492 0.39194990 4 134 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 -4.6867 D Electric field for dipole correction = 0.000000 0.000000 0.001295 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2611 -118090.2898 -118090.2898 0.0238 -4.2331 Dipole moment in unit cell = 0.0000 -0.0000 -4.2823 D Electric field for dipole correction = 0.000000 0.000000 0.001184 Ry/Bohr/e siesta: 2 -118090.2654 -118090.2622 -118090.2622 0.0052 -4.2235 Dipole moment in unit cell = 0.0000 -0.0000 -4.4103 D Electric field for dipole correction = 0.000000 0.000000 0.001219 Ry/Bohr/e siesta: 3 -118090.2630 -118090.2706 -118090.2706 0.0070 -4.2258 Dipole moment in unit cell = 0.0000 -0.0000 -4.5874 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 4 -118090.2612 -118090.2622 -118090.2622 0.0013 -4.2289 Dipole moment in unit cell = 0.0000 -0.0000 -4.5890 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 5 -118090.2611 -118090.2621 -118090.2621 0.0012 -4.2291 Dipole moment in unit cell = 0.0000 -0.0000 -4.5904 D Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e siesta: 6 -118090.2611 -118090.2609 -118090.2609 0.0005 -4.2300 Dipole moment in unit cell = 0.0000 -0.0000 -4.5869 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 7 -118090.2611 -118090.2610 -118090.2610 0.0002 -4.2294 Dipole moment in unit cell = 0.0000 -0.0000 -4.5893 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: E_KS(eV) = -118090.2610 siesta: Atomic forces (eV/Ang): 1 0.005866 -0.009002 -0.023558 2 0.024457 0.012442 -0.019593 3 -0.022923 0.002013 -0.008744 4 -0.019842 -0.011552 0.014853 5 -0.014808 0.086264 -0.038010 6 0.049411 0.000373 0.030494 7 0.002282 0.020880 0.011409 8 0.049639 -0.003486 -0.026887 9 -0.008954 -0.020843 -0.007453 10 -0.026137 -0.004726 0.003847 11 0.010537 0.003337 -0.006167 12 0.014605 -0.019614 -0.018371 13 -0.015478 -0.031427 -0.007238 14 -0.033468 0.032580 -0.015658 15 0.016456 -0.032013 -0.006169 16 -0.005967 0.033182 -0.015146 17 0.001631 -0.036487 -0.002500 18 0.006682 -0.009927 -0.014561 19 0.043233 -0.006650 0.037572 20 0.040762 -0.014762 -0.021092 21 -0.027466 -0.011502 0.030516 22 0.018509 0.007418 -0.020268 23 0.044796 0.004979 -0.001131 24 0.003311 -0.005520 0.003548 25 0.009301 0.001865 0.004384 26 0.016029 0.001712 -0.003579 27 -0.008182 -0.011325 0.003140 28 -0.005921 -0.007140 -0.000284 29 -0.005814 0.004824 0.000895 30 0.000747 -0.007683 -0.012407 31 0.031910 -0.013615 -0.020968 32 -0.000057 -0.003139 0.002662 33 0.032377 0.005827 -0.014938 34 0.000251 0.020329 0.023075 35 -0.012503 0.013241 0.007312 36 -0.005242 -0.004530 -0.013209 37 0.014767 -0.003588 -0.012697 38 0.003184 0.055038 -0.012031 39 -0.007108 0.050783 -0.005516 40 -0.016212 0.026671 -0.001812 41 -0.003674 0.012494 -0.015952 42 0.000757 -0.007559 -0.011117 43 0.030422 0.016426 0.022733 44 -0.025392 -0.002716 -0.001256 45 -0.010623 -0.004781 0.008007 46 0.005438 -0.015826 -0.005330 47 0.030434 -0.014663 -0.000565 48 0.041918 0.005412 -0.025164 49 -0.082950 -0.075998 0.954842 50 -0.034007 -0.030487 0.286193 51 0.033006 -0.031779 0.282593 52 0.084827 -0.072106 0.964311 53 0.035326 -0.067669 0.416329 54 -0.032750 -0.065745 0.428044 55 -0.048561 0.091878 0.489920 56 0.012479 0.035975 0.213812 57 0.086696 0.091716 0.580766 58 -0.095293 0.085011 0.592079 59 -0.015236 0.036438 0.200704 60 0.041810 0.097132 0.480339 61 0.054841 0.024501 0.006571 62 0.077288 -0.083961 -0.089239 63 0.016332 0.003506 -0.060911 64 -0.015328 0.005493 -0.055856 65 -0.070302 -0.084403 -0.091621 66 -0.049385 0.028189 0.011205 67 -0.024435 0.012215 -0.212812 68 -0.092359 0.031625 -0.263381 69 -0.065039 -0.008278 -0.178830 70 0.069260 -0.003013 -0.181359 71 0.092656 0.037502 -0.262463 72 0.026582 0.019023 -0.211858 73 -0.010503 0.007226 0.043275 74 -0.011086 0.009689 0.024011 75 0.003340 0.008122 0.068335 76 0.002862 0.006782 0.068966 77 0.011559 0.010132 0.022096 78 0.012693 0.003499 0.038967 79 0.008992 -0.000267 0.091235 80 0.016249 -0.002489 0.059804 81 0.006661 0.005304 0.046478 82 -0.006333 0.005711 0.047961 83 -0.013630 -0.003755 0.063739 84 -0.007497 -0.002919 0.096767 85 0.005529 0.042054 0.059613 86 -0.003425 0.042945 0.060871 87 -0.016070 0.036701 0.046821 88 -0.012573 0.044962 0.049782 89 0.008506 0.043073 0.049816 90 0.012916 0.031536 0.047348 91 -0.013500 -0.016258 -0.133634 92 -0.006039 -0.021555 -0.131291 93 0.006367 -0.015402 -0.128559 94 0.015554 -0.024839 -0.141628 95 0.006200 -0.023853 -0.148735 96 -0.010065 -0.024025 -0.146058 97 0.003348 0.023119 0.172891 98 0.003335 0.019851 0.170612 99 -0.001035 0.021932 0.167759 100 0.000888 0.021178 0.166319 101 -0.001785 0.020099 0.172110 102 -0.002562 0.022572 0.172815 103 0.000337 -0.019619 0.025238 104 -0.000904 -0.019413 0.028462 105 -0.002299 -0.018642 0.029884 106 0.000655 -0.017955 0.028886 107 0.002349 -0.018612 0.028242 108 0.001502 -0.018130 0.025848 109 0.000122 -0.167602 -0.175982 110 -0.000362 -0.165917 -0.176176 111 -0.002236 -0.168789 -0.173406 112 -0.002047 -0.165556 -0.174083 113 0.001027 -0.166251 -0.175364 114 0.001497 -0.168096 -0.173383 115 -0.001307 0.068246 -0.204317 116 0.000087 0.067985 -0.203719 117 0.001929 0.068713 -0.204861 118 0.000534 0.066666 -0.207946 119 -0.000923 0.066161 -0.208098 120 -0.002496 0.068292 -0.204957 121 -0.000189 0.066532 -0.341254 122 -0.000041 0.066663 -0.338997 123 -0.000538 0.067132 -0.336409 124 -0.000423 0.067663 -0.336048 125 0.000644 0.066042 -0.349552 126 0.000707 0.064995 -0.351089 127 -0.000006 -0.029769 -0.204591 128 0.000013 -0.030115 -0.207115 129 -0.000045 -0.030774 -0.209614 130 -0.000115 -0.030684 -0.209307 131 0.000068 -0.028765 -0.196278 132 0.000034 -0.028670 -0.195598 133 0.013471 0.035601 -0.019787 134 -0.107516 -0.080383 0.017851 ---------------------------------------- Tot 0.191817 -0.061142 -0.120576 ---------------------------------------- Max 0.964311 Res 0.123715 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.107516 constrained Stress-tensor-Voigt (kbar): -17.88 -18.18 -7.66 -0.00 -0.66 0.02 (Free)E + p*V (eV/cell) -118042.0343 Target enthalpy (eV/cell) -118090.2610 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.754 1.812 -0.018 1.736 1.742 1.732 -0.095 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.754 1.811 -0.018 1.736 1.745 1.730 -0.095 -0.084 -0.098 0.006 0.004 0.003 0.006 0.007 3 6.781 1.859 -0.036 1.667 1.868 1.687 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.782 1.859 -0.036 1.667 1.870 1.686 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.763 1.808 -0.018 1.724 1.746 1.755 -0.101 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.768 1.880 -0.042 1.672 1.802 1.704 -0.074 -0.125 -0.083 0.005 0.007 0.007 0.008 0.006 7 6.792 1.841 -0.030 1.694 1.926 1.638 -0.081 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.769 1.817 -0.022 1.740 1.746 1.744 -0.096 -0.085 -0.105 0.007 0.005 0.004 0.006 0.008 9 6.769 1.817 -0.022 1.742 1.744 1.744 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.692 1.927 1.640 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.768 1.881 -0.042 1.672 1.796 1.708 -0.074 -0.125 -0.083 0.005 0.007 0.008 0.008 0.006 12 6.760 1.808 -0.018 1.721 1.744 1.756 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.784 1.858 -0.038 1.763 1.716 1.756 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.819 1.858 -0.044 1.780 1.734 1.771 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.793 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.793 1.858 -0.040 1.760 1.742 1.744 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.780 1.733 1.772 -0.109 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.783 1.858 -0.038 1.763 1.714 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.818 1.860 -0.045 1.776 1.729 1.777 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.817 1.860 -0.045 1.775 1.729 1.777 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.787 1.861 -0.040 1.737 1.754 1.742 -0.096 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.817 1.860 -0.045 1.770 1.734 1.776 -0.106 -0.099 -0.108 0.007 0.008 0.005 0.007 0.006 35 6.818 1.860 -0.045 1.771 1.735 1.776 -0.106 -0.099 -0.108 0.007 0.008 0.005 0.007 0.006 36 6.792 1.860 -0.040 1.739 1.756 1.745 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.828 1.854 -0.042 1.774 1.756 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.766 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.174 0.392 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.222 14 11.168 0.304 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 15 11.191 0.367 0.220 1.974 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.221 16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.234 0.220 17 11.167 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 18 11.174 0.390 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.009 0.006 0.008 0.214 0.230 0.223 19 11.174 0.306 0.303 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.233 0.218 20 11.174 0.306 0.301 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.234 0.219 21 11.208 0.354 0.236 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.235 22 11.167 0.323 0.285 1.972 1.979 1.969 1.971 1.979 0.004 0.006 0.009 0.007 0.005 0.208 0.232 0.217 23 11.167 0.323 0.286 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.208 0.232 0.217 24 11.206 0.351 0.236 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.006 0.242 0.235 0.235 37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.227 0.232 38 11.184 0.358 0.222 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.183 0.358 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 40 11.235 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.231 41 11.190 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.229 42 11.190 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.229 43 11.188 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.193 0.344 0.236 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.235 45 11.195 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.189 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.216 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 48 11.215 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.234 61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.232 63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.071 0.504 0.035 0.208 0.244 0.209 0.114 0.072 0.113 0.144 0.110 0.068 0.107 0.143 134 2.068 0.500 0.035 0.206 0.245 0.207 0.114 0.072 0.114 0.145 0.111 0.067 0.109 0.144 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 369 MB siesta: ============================== Begin CG move = 55 ============================== outcoor: Atomic coordinates (fractional): 0.46380239 0.42295302 0.38191959 1 1 O 0.50432558 0.92297949 0.38176691 1 2 O 0.99226252 0.17223845 0.38108988 1 3 O 0.97573362 0.67222289 0.38082397 1 4 O 0.64812607 0.14970686 0.38058041 1 5 O 0.64922986 0.66349792 0.38225096 1 6 O 0.81377327 0.41228031 0.38052506 1 7 O 0.79994947 0.93082966 0.38140423 1 8 O 0.16825429 0.43103905 0.38149182 1 9 O 0.15502542 0.91210597 0.38073123 1 10 O 0.31842360 0.16449893 0.38262888 1 11 O 0.31938710 0.64980393 0.38112869 1 12 O 0.64935954 0.32890770 0.37149771 2 13 Zn 0.66198363 0.80940044 0.36273392 2 14 Zn 0.98435462 0.33755193 0.37004542 2 15 Zn 0.98445684 0.83749992 0.37004207 2 16 Zn 0.30688249 0.30984080 0.36277438 2 17 Zn 0.31946634 0.82881144 0.37161885 2 18 Zn 0.45386358 0.08749100 0.36108720 2 19 Zn 0.51098258 0.58782308 0.36117026 2 20 Zn 0.15147551 0.07863263 0.37074643 2 21 Zn 0.12076019 0.59817991 0.36149495 2 22 Zn 0.84787623 0.09837951 0.36144835 2 23 Zn 0.81683024 0.57862277 0.37011674 2 24 Zn 0.64605983 0.32985948 0.32742853 1 25 O 0.65216209 0.82969095 0.32235261 1 26 O 0.98775135 0.33474194 0.32596446 1 27 O 0.98112991 0.83460544 0.32595625 1 28 O 0.31655599 0.32960851 0.32240109 1 29 O 0.32251032 0.83001875 0.32758473 1 30 O 0.48299163 0.08267299 0.32116384 1 31 O 0.48504775 0.58261568 0.32110698 1 32 O 0.15112616 0.08089113 0.32507497 1 33 O 0.14958189 0.58640633 0.32136317 1 34 O 0.81897344 0.08652151 0.32134964 1 35 O 0.81716798 0.58085120 0.32484860 1 36 O 0.81671593 0.41243961 0.31137391 2 37 Zn 0.81966742 0.91577599 0.30902501 2 38 Zn 0.14921345 0.41564141 0.30899632 2 39 Zn 0.15200645 0.91251702 0.31139246 2 40 Zn 0.48619309 0.41181801 0.30918571 2 41 Zn 0.48248788 0.91190181 0.30920862 2 42 Zn 0.65060870 0.17129949 0.30803383 2 43 Zn 0.65964535 0.66196228 0.30728559 2 44 Zn 0.30861298 0.16191727 0.30729262 2 45 Zn 0.31771335 0.67157686 0.30811058 2 46 Zn 0.99343200 0.17113939 0.30890407 2 47 Zn 0.97494738 0.67107196 0.30889665 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31785189 0.50278161 0.39239406 4 133 Al 0.65042021 0.00340838 0.39196564 4 134 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 -4.5762 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2613 -118090.2573 -118090.2573 0.0231 -4.2278 Dipole moment in unit cell = 0.0000 -0.0000 -4.6317 D Electric field for dipole correction = 0.000000 0.000000 0.001280 Ry/Bohr/e siesta: 2 -118090.2610 -118090.2609 -118090.2609 0.0007 -4.2258 Dipole moment in unit cell = 0.0000 -0.0000 -4.6290 D Electric field for dipole correction = 0.000000 0.000000 0.001279 Ry/Bohr/e siesta: 3 -118090.2610 -118090.2609 -118090.2609 0.0007 -4.2254 Dipole moment in unit cell = 0.0000 -0.0000 -4.5884 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 4 -118090.2613 -118090.2613 -118090.2613 0.0002 -4.2296 Dipole moment in unit cell = 0.0000 -0.0000 -4.5883 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: E_KS(eV) = -118090.2612 siesta: Atomic forces (eV/Ang): 1 0.005975 -0.008830 -0.023634 2 0.017882 0.009640 -0.018076 3 -0.023179 0.003519 -0.006177 4 -0.014503 -0.009001 0.012934 5 -0.014104 0.070924 -0.033326 6 0.043001 0.000561 0.026751 7 0.001087 0.016572 0.011140 8 0.040438 0.002115 -0.023184 9 -0.006724 -0.018874 -0.007117 10 -0.025621 -0.005064 0.004347 11 0.007100 0.003095 -0.003710 12 0.013546 -0.014790 -0.017852 13 -0.012046 -0.025845 -0.005436 14 -0.027188 0.024977 -0.013479 15 0.012994 -0.025549 -0.006062 16 -0.006312 0.026844 -0.014453 17 0.003052 -0.032193 -0.000523 18 0.004624 -0.008229 -0.017086 19 0.040914 -0.002002 0.030440 20 0.039653 -0.013021 -0.017686 21 -0.025512 -0.007770 0.027449 22 0.011467 0.004401 -0.013369 23 0.037885 0.002201 -0.003255 24 0.006872 -0.003389 0.002899 25 0.009225 0.001128 0.003031 26 0.013820 0.002468 -0.004515 27 -0.007005 -0.012705 0.002189 28 -0.005806 -0.008038 -0.000682 29 -0.007240 0.005297 0.001442 30 0.001237 -0.006654 -0.013135 31 0.027279 -0.011273 -0.020573 32 0.003341 -0.001945 0.001834 33 0.028245 0.003045 -0.013444 34 0.003769 0.016779 0.020330 35 -0.011780 0.011984 0.006828 36 -0.000359 -0.004241 -0.015948 37 0.015231 -0.003195 -0.012776 38 0.003648 0.050436 -0.009579 39 -0.007862 0.045778 -0.005398 40 -0.015307 0.019688 -0.005168 41 -0.006172 0.009846 -0.012747 42 0.000094 -0.006730 -0.009902 43 0.027498 0.015983 0.023463 44 -0.018306 0.000166 -0.003685 45 -0.004810 -0.001971 0.006616 46 0.006149 -0.010660 -0.002571 47 0.027414 -0.018738 0.000250 48 0.039189 0.003535 -0.023837 49 -0.083102 -0.076286 0.954971 50 -0.034238 -0.030497 0.285363 51 0.032967 -0.031767 0.283556 52 0.084923 -0.072088 0.964674 53 0.035392 -0.067664 0.415231 54 -0.032613 -0.066087 0.427522 55 -0.048442 0.092149 0.487483 56 0.012271 0.035955 0.214082 57 0.086708 0.092031 0.580537 58 -0.095494 0.084982 0.592520 59 -0.015128 0.036614 0.201008 60 0.041999 0.097156 0.479992 61 0.055486 0.024080 0.006393 62 0.077405 -0.083779 -0.088910 63 0.015704 0.003298 -0.061062 64 -0.015479 0.005707 -0.056308 65 -0.070090 -0.084672 -0.091633 66 -0.049705 0.028070 0.011518 67 -0.024605 0.011854 -0.212866 68 -0.092715 0.031808 -0.263384 69 -0.065135 -0.008107 -0.179007 70 0.069768 -0.003180 -0.181374 71 0.092938 0.038050 -0.263031 72 0.026433 0.018841 -0.212145 73 -0.010582 0.007261 0.043424 74 -0.011262 0.009661 0.023931 75 0.003488 0.008194 0.068384 76 0.002889 0.006747 0.069050 77 0.011576 0.010237 0.021918 78 0.012718 0.003417 0.038875 79 0.009120 -0.000257 0.091258 80 0.016389 -0.002520 0.059754 81 0.006593 0.005269 0.046476 82 -0.006412 0.005756 0.047841 83 -0.013672 -0.003833 0.063929 84 -0.007525 -0.002947 0.096818 85 0.005619 0.042063 0.059646 86 -0.003430 0.042949 0.060986 87 -0.016139 0.036698 0.046891 88 -0.012596 0.044980 0.049828 89 0.008479 0.043066 0.049741 90 0.012960 0.031518 0.047356 91 -0.013525 -0.016237 -0.133638 92 -0.006041 -0.021569 -0.131240 93 0.006424 -0.015344 -0.128584 94 0.015593 -0.024894 -0.141664 95 0.006158 -0.023818 -0.148803 96 -0.010112 -0.024058 -0.146076 97 0.003371 0.023135 0.172840 98 0.003342 0.019853 0.170522 99 -0.001057 0.021946 0.167694 100 0.000886 0.021190 0.166230 101 -0.001767 0.020108 0.172086 102 -0.002596 0.022588 0.172750 103 0.000325 -0.019649 0.025159 104 -0.000906 -0.019398 0.028396 105 -0.002287 -0.018663 0.029805 106 0.000659 -0.017956 0.028824 107 0.002341 -0.018625 0.028165 108 0.001499 -0.018134 0.025749 109 0.000111 -0.167601 -0.175968 110 -0.000369 -0.165907 -0.176138 111 -0.002235 -0.168794 -0.173371 112 -0.002046 -0.165548 -0.174039 113 0.001032 -0.166248 -0.175352 114 0.001502 -0.168088 -0.173339 115 -0.001306 0.068253 -0.204287 116 0.000093 0.067977 -0.203679 117 0.001929 0.068719 -0.204840 118 0.000532 0.066657 -0.207916 119 -0.000927 0.066161 -0.208071 120 -0.002500 0.068286 -0.204916 121 -0.000183 0.066543 -0.341137 122 -0.000029 0.066682 -0.338880 123 -0.000560 0.067144 -0.336298 124 -0.000426 0.067682 -0.335942 125 0.000644 0.066062 -0.349440 126 0.000707 0.065006 -0.350975 127 -0.000007 -0.029785 -0.204715 128 0.000013 -0.030132 -0.207238 129 -0.000045 -0.030791 -0.209739 130 -0.000115 -0.030702 -0.209431 131 0.000068 -0.028782 -0.196402 132 0.000034 -0.028687 -0.195722 133 0.011241 0.027491 -0.019394 134 -0.093030 -0.065221 0.009670 ---------------------------------------- Tot 0.182689 -0.068149 -0.124551 ---------------------------------------- Max 0.964674 Res 0.123495 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.093030 constrained Stress-tensor-Voigt (kbar): -17.88 -18.18 -7.66 -0.00 -0.66 0.02 (Free)E + p*V (eV/cell) -118042.0438 Target enthalpy (eV/cell) -118090.2612 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.754 1.812 -0.018 1.736 1.742 1.732 -0.095 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.754 1.811 -0.018 1.736 1.745 1.730 -0.095 -0.084 -0.098 0.006 0.004 0.003 0.006 0.008 3 6.781 1.859 -0.036 1.667 1.868 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.782 1.859 -0.036 1.667 1.870 1.686 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.763 1.808 -0.018 1.723 1.746 1.755 -0.101 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.768 1.880 -0.042 1.672 1.802 1.704 -0.074 -0.125 -0.083 0.005 0.007 0.007 0.008 0.006 7 6.792 1.841 -0.030 1.694 1.926 1.638 -0.081 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.769 1.817 -0.022 1.740 1.746 1.744 -0.096 -0.085 -0.105 0.007 0.005 0.004 0.006 0.008 9 6.769 1.817 -0.022 1.742 1.744 1.744 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.692 1.926 1.640 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.768 1.881 -0.042 1.672 1.797 1.708 -0.074 -0.125 -0.083 0.005 0.007 0.008 0.008 0.006 12 6.760 1.808 -0.018 1.721 1.744 1.756 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.784 1.858 -0.038 1.763 1.716 1.756 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.819 1.858 -0.044 1.780 1.734 1.771 -0.108 -0.100 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.793 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.793 1.858 -0.040 1.760 1.742 1.744 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.780 1.733 1.772 -0.109 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.783 1.858 -0.038 1.763 1.714 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.818 1.860 -0.045 1.776 1.729 1.777 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.817 1.860 -0.045 1.775 1.729 1.777 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.787 1.861 -0.040 1.737 1.754 1.742 -0.096 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.817 1.860 -0.045 1.770 1.734 1.776 -0.106 -0.099 -0.108 0.007 0.008 0.005 0.007 0.006 35 6.818 1.860 -0.045 1.771 1.735 1.776 -0.106 -0.099 -0.108 0.007 0.008 0.005 0.007 0.006 36 6.791 1.860 -0.040 1.739 1.756 1.745 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.828 1.854 -0.042 1.774 1.756 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.766 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.174 0.392 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.222 14 11.168 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 15 11.191 0.367 0.220 1.974 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.221 16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.234 0.220 17 11.167 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.225 0.234 0.208 18 11.174 0.390 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.009 0.006 0.008 0.214 0.230 0.223 19 11.174 0.306 0.302 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.233 0.218 20 11.174 0.306 0.301 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.234 0.219 21 11.208 0.353 0.236 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.235 22 11.167 0.323 0.285 1.972 1.979 1.969 1.971 1.979 0.004 0.006 0.009 0.007 0.005 0.208 0.232 0.217 23 11.167 0.323 0.286 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.217 24 11.206 0.351 0.236 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.006 0.242 0.235 0.235 37 11.234 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.226 0.232 38 11.184 0.358 0.222 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.183 0.358 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 40 11.235 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.231 41 11.190 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 42 11.190 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.229 43 11.188 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.193 0.344 0.236 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.235 45 11.195 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.189 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.216 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 48 11.215 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.234 61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.232 63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.231 66 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.070 0.504 0.035 0.208 0.244 0.209 0.114 0.072 0.113 0.144 0.110 0.068 0.107 0.143 134 2.069 0.500 0.035 0.206 0.245 0.207 0.114 0.072 0.114 0.145 0.111 0.067 0.109 0.144 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 21. Mean atomic displacement = 0.0040 * Maximum dynamic memory allocated = 370 MB siesta: ============================== Begin CG move = 56 ============================== outcoor: Atomic coordinates (fractional): 0.46394385 0.42285619 0.38187803 1 1 O 0.50416572 0.92307488 0.38174579 1 2 O 0.99187254 0.17236625 0.38108573 1 3 O 0.97573738 0.67223982 0.38080659 1 4 O 0.64774195 0.14998013 0.38047867 1 5 O 0.64940966 0.66355408 0.38228247 1 6 O 0.81369653 0.41234069 0.38054807 1 7 O 0.79984634 0.93095312 0.38139758 1 8 O 0.16829383 0.43099718 0.38147513 1 9 O 0.15469395 0.91211861 0.38072701 1 10 O 0.31824118 0.16469451 0.38266462 1 11 O 0.31951949 0.64975997 0.38104319 1 12 O 0.64929511 0.32885676 0.37151607 2 13 Zn 0.66211850 0.80939003 0.36268447 2 14 Zn 0.98435819 0.33759389 0.37002478 2 15 Zn 0.98437052 0.83755372 0.37001675 2 16 Zn 0.30698354 0.30976088 0.36274795 2 17 Zn 0.31933957 0.82886629 0.37156907 2 18 Zn 0.45372833 0.08754818 0.36108917 2 19 Zn 0.51167117 0.58770765 0.36113459 2 20 Zn 0.15126870 0.07867685 0.37080655 2 21 Zn 0.12070008 0.59799555 0.36150326 2 22 Zn 0.84789546 0.09836839 0.36143416 2 23 Zn 0.81692326 0.57861816 0.37011907 2 24 Zn 0.64617552 0.32992536 0.32741273 1 25 O 0.65221262 0.82984445 0.32232161 1 26 O 0.98789786 0.33455418 0.32595203 1 27 O 0.98094323 0.83451579 0.32594684 1 28 O 0.31631784 0.32974869 0.32239194 1 29 O 0.32252177 0.83008365 0.32755117 1 30 O 0.48274410 0.08281785 0.32113136 1 31 O 0.48546295 0.58273217 0.32108828 1 32 O 0.15110055 0.08069744 0.32509150 1 33 O 0.14990046 0.58649995 0.32139386 1 34 O 0.81874657 0.08672196 0.32135715 1 35 O 0.81759928 0.58077024 0.32479808 1 36 O 0.81690077 0.41235636 0.31134950 2 37 Zn 0.81974412 0.91649071 0.30903343 2 38 Zn 0.14908936 0.41632854 0.30898236 2 39 Zn 0.15191739 0.91252058 0.31136763 2 40 Zn 0.48606369 0.41185815 0.30919525 2 41 Zn 0.48243691 0.91194866 0.30920532 2 42 Zn 0.65047602 0.17138915 0.30812672 2 43 Zn 0.65993398 0.66201059 0.30727277 2 44 Zn 0.30846549 0.16202087 0.30729041 2 45 Zn 0.31793091 0.67158301 0.30812137 2 46 Zn 0.99351379 0.17090719 0.30891677 2 47 Zn 0.97528221 0.67108791 0.30885802 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31801568 0.50287408 0.39233601 4 133 Al 0.64980805 0.00333657 0.39188840 4 134 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 -4.6197 D Electric field for dipole correction = 0.000000 0.000000 0.001277 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2635 -118090.2834 -118090.2834 0.0141 -4.2329 Dipole moment in unit cell = 0.0000 -0.0000 -4.4874 D Electric field for dipole correction = 0.000000 0.000000 0.001240 Ry/Bohr/e siesta: 2 -118090.2649 -118090.2637 -118090.2637 0.0031 -4.2331 Dipole moment in unit cell = 0.0000 -0.0000 -4.5285 D Electric field for dipole correction = 0.000000 0.000000 0.001252 Ry/Bohr/e siesta: 3 -118090.2639 -118090.2693 -118090.2693 0.0041 -4.2294 Dipole moment in unit cell = 0.0000 -0.0000 -4.6001 D Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e siesta: 4 -118090.2633 -118090.2644 -118090.2644 0.0009 -4.2295 Dipole moment in unit cell = 0.0000 -0.0000 -4.5969 D Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e siesta: 5 -118090.2633 -118090.2642 -118090.2642 0.0008 -4.2291 Dipole moment in unit cell = 0.0000 -0.0000 -4.5834 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 6 -118090.2635 -118090.2635 -118090.2635 0.0003 -4.2277 Dipole moment in unit cell = 0.0000 -0.0000 -4.5876 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: E_KS(eV) = -118090.2635 siesta: Atomic forces (eV/Ang): 1 -0.010171 0.011750 -0.018521 2 -0.046147 -0.038186 -0.038679 3 0.013316 -0.011603 0.005580 4 -0.007815 -0.000708 0.013852 5 -0.014364 -0.038031 0.003442 6 0.042702 0.026106 0.018860 7 0.008986 0.006044 0.002661 8 -0.002053 0.016797 -0.019244 9 0.011323 -0.006928 -0.002201 10 0.019793 -0.007563 0.006969 11 0.017793 -0.034625 -0.014083 12 0.017754 0.005535 -0.027962 13 0.001659 0.004940 -0.013385 14 -0.028693 0.005453 -0.014089 15 0.002018 -0.012228 -0.004144 16 -0.015618 -0.000782 -0.011894 17 -0.014459 -0.002694 -0.015249 18 -0.013856 -0.012705 -0.004509 19 0.017350 0.016515 0.014289 20 0.064956 -0.007215 -0.007047 21 -0.004699 0.006131 0.058636 22 0.012007 0.034311 -0.006334 23 0.009589 -0.005904 0.012663 24 -0.000337 -0.010175 -0.005498 25 0.000702 0.017316 0.008686 26 0.023667 0.001475 -0.002586 27 0.001266 0.000065 -0.000578 28 -0.002718 0.012267 -0.007013 29 -0.002181 0.006365 -0.007662 30 -0.006879 -0.010916 -0.002136 31 0.035962 -0.022901 0.006821 32 -0.024890 -0.008396 0.003294 33 0.032653 0.015614 -0.007369 34 -0.008793 0.041476 0.015117 35 0.011026 0.020841 0.012571 36 -0.024253 0.004492 -0.007752 37 -0.002295 0.003571 -0.007612 38 -0.005428 0.055644 -0.027190 39 -0.008303 0.049627 -0.002438 40 -0.013675 0.010479 0.006030 41 0.008791 0.001983 -0.018604 42 0.009074 -0.008549 -0.015763 43 0.030260 0.023742 -0.008334 44 -0.012914 -0.000946 0.001457 45 -0.008618 -0.019008 0.002618 46 -0.002545 -0.012232 -0.002219 47 0.024441 0.033729 -0.007750 48 0.002030 0.003080 0.008855 49 -0.079567 -0.075041 0.948792 50 -0.030717 -0.027970 0.287296 51 0.031443 -0.025841 0.278479 52 0.083078 -0.072965 0.962852 53 0.032529 -0.065522 0.417829 54 -0.034385 -0.067463 0.425282 55 -0.047931 0.091245 0.509077 56 0.013330 0.036630 0.207763 57 0.088160 0.088035 0.585495 58 -0.089327 0.083896 0.584127 59 -0.019158 0.036765 0.199742 60 0.040618 0.095986 0.485627 61 0.048873 0.029019 0.005212 62 0.074622 -0.085565 -0.089188 63 0.021132 0.006816 -0.056968 64 -0.013327 0.004308 -0.056028 65 -0.069340 -0.081748 -0.093857 66 -0.047505 0.028464 0.004161 67 -0.022615 0.010655 -0.211835 68 -0.089901 0.032255 -0.264170 69 -0.066320 -0.010153 -0.178007 70 0.066537 -0.001370 -0.182773 71 0.092221 0.031916 -0.258979 72 0.026509 0.019378 -0.209834 73 -0.009567 0.006814 0.041528 74 -0.010413 0.010104 0.024585 75 0.002449 0.007533 0.066701 76 0.002586 0.007181 0.069065 77 0.011465 0.009565 0.022266 78 0.012601 0.003937 0.039748 79 0.008319 0.000131 0.091396 80 0.015647 -0.002871 0.060572 81 0.007255 0.005481 0.046891 82 -0.006008 0.005155 0.049160 83 -0.013537 -0.002649 0.062307 84 -0.007318 -0.003267 0.096769 85 0.004841 0.041660 0.059736 86 -0.003562 0.042806 0.060135 87 -0.015417 0.036406 0.047071 88 -0.012254 0.044854 0.049419 89 0.008534 0.042977 0.051388 90 0.012733 0.031671 0.047375 91 -0.013398 -0.016649 -0.133905 92 -0.005915 -0.021135 -0.131694 93 0.005739 -0.015946 -0.128410 94 0.015111 -0.023907 -0.141525 95 0.006733 -0.024253 -0.148494 96 -0.009748 -0.023172 -0.145849 97 0.003197 0.023159 0.172723 98 0.003253 0.019876 0.170765 99 -0.000882 0.021975 0.167619 100 0.000940 0.021210 0.166562 101 -0.001803 0.020092 0.171668 102 -0.002542 0.022545 0.172876 103 0.000474 -0.019452 0.025218 104 -0.000800 -0.019610 0.028387 105 -0.002419 -0.018508 0.029760 106 0.000567 -0.018144 0.028823 107 0.002323 -0.018465 0.028333 108 0.001475 -0.018253 0.026017 109 0.000232 -0.167504 -0.175762 110 -0.000319 -0.166027 -0.176166 111 -0.002236 -0.168637 -0.173319 112 -0.002016 -0.165608 -0.174141 113 0.000911 -0.166160 -0.175132 114 0.001423 -0.168181 -0.173421 115 -0.001369 0.068139 -0.204304 116 0.000001 0.068071 -0.203763 117 0.001903 0.068554 -0.204694 118 0.000531 0.066748 -0.207886 119 -0.000840 0.066065 -0.208070 120 -0.002399 0.068356 -0.204970 121 -0.000223 0.066533 -0.341414 122 -0.000036 0.066614 -0.339100 123 -0.000503 0.067139 -0.336555 124 -0.000400 0.067607 -0.336147 125 0.000638 0.066034 -0.349693 126 0.000692 0.064966 -0.351163 127 -0.000011 -0.029742 -0.204444 128 0.000014 -0.030103 -0.206961 129 -0.000042 -0.030746 -0.209468 130 -0.000115 -0.030673 -0.209153 131 0.000069 -0.028733 -0.196131 132 0.000033 -0.028651 -0.195442 133 0.009806 -0.004566 -0.026715 134 0.034366 0.032373 0.016851 ---------------------------------------- Tot 0.197140 0.075503 -0.047518 ---------------------------------------- Max 0.962852 Res 0.123342 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.064956 constrained Stress-tensor-Voigt (kbar): -17.88 -18.22 -7.68 -0.05 -0.69 -0.04 (Free)E + p*V (eV/cell) -118041.9733 Target enthalpy (eV/cell) -118090.2635 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.754 1.812 -0.018 1.736 1.742 1.732 -0.095 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.756 1.812 -0.019 1.736 1.745 1.732 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 3 6.782 1.859 -0.036 1.667 1.868 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.782 1.859 -0.036 1.667 1.870 1.686 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.761 1.808 -0.018 1.720 1.747 1.755 -0.100 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.768 1.880 -0.042 1.672 1.800 1.704 -0.074 -0.125 -0.083 0.005 0.007 0.007 0.008 0.006 7 6.792 1.841 -0.030 1.693 1.925 1.639 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.768 1.817 -0.022 1.740 1.746 1.742 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.768 1.817 -0.022 1.742 1.744 1.743 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.692 1.927 1.640 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.767 1.881 -0.042 1.672 1.796 1.708 -0.074 -0.125 -0.083 0.005 0.007 0.008 0.008 0.006 12 6.760 1.808 -0.018 1.721 1.744 1.756 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.784 1.858 -0.038 1.763 1.716 1.756 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.819 1.858 -0.044 1.779 1.734 1.772 -0.108 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.793 1.858 -0.040 1.760 1.742 1.745 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.793 1.858 -0.040 1.760 1.742 1.745 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.780 1.733 1.772 -0.109 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.784 1.858 -0.038 1.763 1.714 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.818 1.860 -0.045 1.776 1.729 1.777 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.818 1.860 -0.045 1.775 1.729 1.777 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.787 1.861 -0.040 1.737 1.754 1.742 -0.096 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.818 1.860 -0.045 1.770 1.735 1.777 -0.106 -0.099 -0.108 0.007 0.008 0.005 0.007 0.006 35 6.819 1.860 -0.045 1.771 1.736 1.776 -0.106 -0.099 -0.108 0.007 0.008 0.005 0.007 0.006 36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.828 1.854 -0.042 1.774 1.756 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.829 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.042 1.766 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.174 0.391 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.222 14 11.168 0.304 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 15 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.221 16 11.190 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.220 17 11.167 0.302 0.298 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 18 11.174 0.391 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.223 19 11.175 0.306 0.303 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.234 0.218 20 11.174 0.306 0.302 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.234 0.219 21 11.208 0.354 0.236 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.234 22 11.167 0.322 0.286 1.972 1.979 1.969 1.971 1.979 0.004 0.006 0.009 0.007 0.005 0.209 0.232 0.217 23 11.167 0.322 0.287 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.217 24 11.207 0.351 0.237 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.234 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.227 0.232 38 11.184 0.358 0.222 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.183 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 40 11.235 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.229 42 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.229 43 11.188 0.373 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.193 0.344 0.236 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.235 45 11.195 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.189 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.216 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 48 11.215 0.386 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.234 61 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.071 0.504 0.035 0.207 0.244 0.209 0.113 0.072 0.113 0.144 0.110 0.068 0.107 0.143 134 2.070 0.501 0.035 0.206 0.245 0.207 0.114 0.072 0.114 0.145 0.111 0.067 0.109 0.145 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 371 MB siesta: ============================== Begin CG move = 57 ============================== outcoor: Atomic coordinates (fractional): 0.46417020 0.42270126 0.38181153 1 1 O 0.50390995 0.92322752 0.38171200 1 2 O 0.99124858 0.17257072 0.38107909 1 3 O 0.97574338 0.67226691 0.38077879 1 4 O 0.64712738 0.15041735 0.38031587 1 5 O 0.64969732 0.66364395 0.38233288 1 6 O 0.81357375 0.41243730 0.38058489 1 7 O 0.79968133 0.93115067 0.38138692 1 8 O 0.16835709 0.43093020 0.38144843 1 9 O 0.15416360 0.91213885 0.38072027 1 10 O 0.31794932 0.16500743 0.38272180 1 11 O 0.31973132 0.64968962 0.38090639 1 12 O 0.64919201 0.32877526 0.37154545 2 13 Zn 0.66233430 0.80937337 0.36260533 2 14 Zn 0.98436391 0.33766103 0.36999176 2 15 Zn 0.98423240 0.83763982 0.36997622 2 16 Zn 0.30714523 0.30963301 0.36270568 2 17 Zn 0.31913673 0.82895404 0.37148942 2 18 Zn 0.45351192 0.08763965 0.36109232 2 19 Zn 0.51277292 0.58752296 0.36107753 2 20 Zn 0.15093782 0.07874759 0.37090274 2 21 Zn 0.12060391 0.59770058 0.36151655 2 22 Zn 0.84792622 0.09835061 0.36141147 2 23 Zn 0.81707209 0.57861078 0.37012280 2 24 Zn 0.64636063 0.33003076 0.32738746 1 25 O 0.65229346 0.83009005 0.32227199 1 26 O 0.98813227 0.33425376 0.32593214 1 27 O 0.98064454 0.83437236 0.32593179 1 28 O 0.31593680 0.32997299 0.32237729 1 29 O 0.32254008 0.83018748 0.32749748 1 30 O 0.48234804 0.08304964 0.32107939 1 31 O 0.48612729 0.58291854 0.32105836 1 32 O 0.15105957 0.08038754 0.32511794 1 33 O 0.15041016 0.58664974 0.32144297 1 34 O 0.81838356 0.08704268 0.32136916 1 35 O 0.81828937 0.58064071 0.32471725 1 36 O 0.81719651 0.41222315 0.31131044 2 37 Zn 0.81986685 0.91763426 0.30904691 2 38 Zn 0.14889082 0.41742796 0.30896003 2 39 Zn 0.15177489 0.91252628 0.31132789 2 40 Zn 0.48585666 0.41192238 0.30921052 2 41 Zn 0.48235536 0.91202363 0.30920005 2 42 Zn 0.65026373 0.17153262 0.30827535 2 43 Zn 0.66039580 0.66208788 0.30725227 2 44 Zn 0.30822950 0.16218662 0.30728688 2 45 Zn 0.31827900 0.67159285 0.30813862 2 46 Zn 0.99364465 0.17053566 0.30893708 2 47 Zn 0.97581792 0.67111344 0.30879622 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31827775 0.50302204 0.39224313 4 133 Al 0.64882861 0.00322168 0.39176483 4 134 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 -4.6276 D Electric field for dipole correction = 0.000000 0.000000 0.001279 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2615 -118090.2939 -118090.2939 0.0188 -4.2316 Dipole moment in unit cell = 0.0000 -0.0000 -4.4550 D Electric field for dipole correction = 0.000000 0.000000 0.001231 Ry/Bohr/e siesta: 2 -118090.2637 -118090.2608 -118090.2608 0.0049 -4.2307 Dipole moment in unit cell = 0.0000 -0.0000 -4.4954 D Electric field for dipole correction = 0.000000 0.000000 0.001243 Ry/Bohr/e siesta: 3 -118090.2624 -118090.2680 -118090.2680 0.0039 -4.2317 Dipole moment in unit cell = 0.0000 -0.0000 -4.6042 D Electric field for dipole correction = 0.000000 0.000000 0.001273 Ry/Bohr/e siesta: 4 -118090.2610 -118090.2616 -118090.2616 0.0009 -4.2274 Dipole moment in unit cell = 0.0000 -0.0000 -4.6015 D Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e siesta: 5 -118090.2609 -118090.2614 -118090.2614 0.0009 -4.2271 Dipole moment in unit cell = 0.0000 -0.0000 -4.5781 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e siesta: 6 -118090.2610 -118090.2608 -118090.2608 0.0004 -4.2294 Dipole moment in unit cell = 0.0000 -0.0000 -4.5869 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: E_KS(eV) = -118090.2607 siesta: Atomic forces (eV/Ang): 1 -0.036832 0.038572 -0.012282 2 -0.149837 -0.117588 -0.072506 3 0.069992 -0.038294 0.025005 4 0.002480 0.011661 0.016192 5 -0.019194 -0.196779 0.066516 6 0.044846 0.066106 0.007584 7 0.020907 -0.010649 -0.011054 8 -0.066460 0.041231 -0.014159 9 0.039190 0.012079 0.005413 10 0.093259 -0.011072 0.012982 11 0.035279 -0.093203 -0.030423 12 0.024036 0.038194 -0.041709 13 0.026350 0.049558 -0.028848 14 -0.042740 -0.015252 -0.026304 15 -0.021120 0.009122 0.001210 16 -0.032290 -0.043213 -0.014084 17 -0.040732 0.044740 -0.028260 18 -0.030697 -0.022582 0.012829 19 -0.022444 0.049227 -0.012496 20 0.066904 0.005134 0.012620 21 0.026274 0.019092 0.108098 22 0.015009 0.083244 0.005498 23 -0.035731 -0.017536 0.046939 24 -0.008372 -0.015533 -0.015716 25 -0.014215 0.043704 0.019031 26 0.040114 0.000723 -0.000656 27 0.013469 0.021682 -0.006332 28 0.002051 0.045033 -0.017912 29 0.005611 0.007850 -0.023230 30 -0.019218 -0.018651 0.014401 31 0.049724 -0.039840 0.048924 32 -0.069468 -0.018357 0.007873 33 0.039655 0.039131 0.002883 34 -0.030248 0.086018 0.007469 35 0.049531 0.034652 0.023236 36 -0.061528 0.014660 0.007013 37 -0.030035 0.015237 0.005127 38 -0.012685 0.062853 -0.032691 39 -0.007700 0.052354 0.012513 40 -0.011501 -0.011197 0.019461 41 0.031113 -0.012860 -0.026560 42 0.025677 -0.009399 -0.024210 43 0.021879 0.012744 -0.046542 44 -0.017568 -0.008163 0.003585 45 -0.003290 -0.033463 0.002152 46 -0.010220 -0.007335 0.000248 47 0.018824 0.107751 -0.023234 48 -0.049276 0.020610 0.024888 49 -0.073733 -0.073150 0.938880 50 -0.025187 -0.023710 0.291215 51 0.028540 -0.015874 0.270901 52 0.080241 -0.074513 0.959985 53 0.027699 -0.062215 0.422369 54 -0.037138 -0.069778 0.421987 55 -0.047643 0.089783 0.543837 56 0.015548 0.037831 0.197558 57 0.090583 0.081472 0.594178 58 -0.079283 0.081884 0.570571 59 -0.025796 0.037122 0.197856 60 0.038634 0.094249 0.495524 61 0.038609 0.036641 0.002719 62 0.070107 -0.088426 -0.089486 63 0.029668 0.012347 -0.050793 64 -0.009972 0.001975 -0.055695 65 -0.068171 -0.077085 -0.097679 66 -0.043902 0.028825 -0.007950 67 -0.019451 0.008697 -0.210110 68 -0.085530 0.033034 -0.265572 69 -0.068236 -0.013445 -0.176320 70 0.061424 0.001576 -0.185025 71 0.091167 0.022285 -0.252729 72 0.026712 0.020229 -0.205960 73 -0.008071 0.006108 0.038415 74 -0.009315 0.010955 0.025826 75 0.000790 0.006559 0.064148 76 0.002216 0.007973 0.069247 77 0.011448 0.008616 0.022854 78 0.012390 0.004710 0.041000 79 0.007093 0.000652 0.091767 80 0.014641 -0.003431 0.062092 81 0.008212 0.005759 0.047699 82 -0.005534 0.004086 0.051347 83 -0.013417 -0.000784 0.059935 84 -0.006951 -0.003876 0.096878 85 0.003594 0.040964 0.059848 86 -0.003760 0.042552 0.058721 87 -0.014266 0.035932 0.047261 88 -0.011726 0.044642 0.048728 89 0.008625 0.042820 0.053999 90 0.012390 0.031906 0.047238 91 -0.013206 -0.017302 -0.134400 92 -0.005722 -0.020457 -0.132486 93 0.004655 -0.016900 -0.128242 94 0.014337 -0.022261 -0.141379 95 0.007658 -0.024937 -0.148096 96 -0.009175 -0.021723 -0.145600 97 0.002933 0.023219 0.172575 98 0.003121 0.019926 0.171137 99 -0.000611 0.022045 0.167459 100 0.001029 0.021243 0.167064 101 -0.001808 0.020084 0.171020 102 -0.002468 0.022501 0.173085 103 0.000673 -0.019151 0.025246 104 -0.000633 -0.019931 0.028353 105 -0.002591 -0.018252 0.029666 106 0.000407 -0.018461 0.028806 107 0.002270 -0.018193 0.028582 108 0.001440 -0.018473 0.026401 109 0.000438 -0.167363 -0.175475 110 -0.000239 -0.166241 -0.176249 111 -0.002227 -0.168393 -0.173268 112 -0.001964 -0.165722 -0.174311 113 0.000709 -0.166016 -0.174821 114 0.001292 -0.168357 -0.173577 115 -0.001465 0.067967 -0.204353 116 -0.000152 0.068237 -0.203908 117 0.001858 0.068305 -0.204480 118 0.000521 0.066913 -0.207857 119 -0.000696 0.065926 -0.208086 120 -0.002235 0.068483 -0.205063 121 -0.000293 0.066538 -0.341742 122 -0.000054 0.066523 -0.339324 123 -0.000450 0.067152 -0.336871 124 -0.000370 0.067507 -0.336361 125 0.000630 0.066032 -0.349974 126 0.000679 0.064890 -0.351333 127 -0.000019 -0.029689 -0.204135 128 0.000014 -0.030077 -0.206637 129 -0.000035 -0.030688 -0.209158 130 -0.000112 -0.030647 -0.208830 131 0.000070 -0.028671 -0.195822 132 0.000031 -0.028612 -0.195116 133 0.008781 -0.054161 -0.039783 134 0.243045 0.187231 0.028951 ---------------------------------------- Tot 0.192085 0.317941 0.099354 ---------------------------------------- Max 0.959985 Res 0.126343 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.243045 constrained Stress-tensor-Voigt (kbar): -17.85 -18.30 -7.70 -0.12 -0.72 -0.13 (Free)E + p*V (eV/cell) -118041.9061 Target enthalpy (eV/cell) -118090.2607 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.754 1.812 -0.018 1.736 1.743 1.731 -0.095 -0.084 -0.098 0.006 0.005 0.003 0.006 0.008 2 6.759 1.812 -0.019 1.737 1.744 1.736 -0.096 -0.084 -0.100 0.006 0.005 0.003 0.006 0.008 3 6.782 1.859 -0.036 1.667 1.868 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.782 1.858 -0.035 1.667 1.870 1.686 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.759 1.807 -0.018 1.716 1.748 1.755 -0.098 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.767 1.881 -0.042 1.672 1.798 1.705 -0.073 -0.125 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.791 1.841 -0.030 1.693 1.925 1.639 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.766 1.817 -0.022 1.739 1.747 1.740 -0.096 -0.085 -0.103 0.007 0.005 0.004 0.006 0.008 9 6.768 1.817 -0.022 1.742 1.745 1.742 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.692 1.927 1.640 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.767 1.882 -0.042 1.672 1.794 1.708 -0.073 -0.125 -0.083 0.005 0.007 0.008 0.008 0.006 12 6.760 1.808 -0.018 1.721 1.744 1.755 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.762 1.718 1.756 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.818 1.858 -0.044 1.778 1.733 1.772 -0.108 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.040 1.758 1.741 1.746 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.792 1.858 -0.040 1.759 1.742 1.745 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.818 1.858 -0.044 1.779 1.732 1.773 -0.108 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.785 1.858 -0.038 1.763 1.715 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.818 1.860 -0.045 1.776 1.730 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.818 1.860 -0.045 1.776 1.729 1.777 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.787 1.861 -0.040 1.737 1.754 1.742 -0.096 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.820 1.860 -0.045 1.771 1.737 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.007 0.007 35 6.822 1.860 -0.045 1.772 1.738 1.777 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.007 0.007 36 6.791 1.860 -0.040 1.739 1.757 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.828 1.854 -0.042 1.774 1.756 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.829 1.854 -0.043 1.774 1.755 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.760 1.749 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.823 1.855 -0.042 1.765 1.756 1.770 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.824 1.855 -0.042 1.766 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.173 0.390 0.196 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.223 14 11.169 0.305 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 15 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.221 16 11.190 0.366 0.221 1.974 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.220 17 11.167 0.301 0.298 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 18 11.174 0.392 0.194 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 19 11.175 0.305 0.304 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.234 0.219 20 11.174 0.306 0.302 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.234 0.219 21 11.208 0.356 0.235 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.234 22 11.166 0.320 0.287 1.972 1.979 1.969 1.971 1.979 0.004 0.006 0.009 0.007 0.005 0.209 0.232 0.217 23 11.166 0.320 0.288 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.209 0.232 0.217 24 11.208 0.351 0.237 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.227 0.232 38 11.183 0.358 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.182 0.356 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 40 11.236 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.191 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.190 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.229 43 11.187 0.371 0.215 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.193 0.344 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.235 0.235 45 11.194 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.236 46 11.189 0.373 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.216 0.387 0.214 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 48 11.214 0.385 0.215 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 61 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.176 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.233 0.230 72 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.072 0.505 0.035 0.207 0.244 0.208 0.113 0.072 0.113 0.144 0.110 0.068 0.107 0.143 134 2.072 0.501 0.035 0.206 0.245 0.205 0.115 0.072 0.114 0.144 0.110 0.067 0.110 0.145 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 372 MB siesta: ============================== Begin CG move = 58 ============================== outcoor: Atomic coordinates (fractional): 0.46398133 0.42283054 0.38186702 1 1 O 0.50412337 0.92310015 0.38174020 1 2 O 0.99176924 0.17240010 0.38108463 1 3 O 0.97573837 0.67224431 0.38080199 1 4 O 0.64764020 0.15005251 0.38045171 1 5 O 0.64945728 0.66356896 0.38229081 1 6 O 0.81367620 0.41235669 0.38055417 1 7 O 0.79981902 0.93098583 0.38139581 1 8 O 0.16830430 0.43098609 0.38147071 1 9 O 0.15460615 0.91212196 0.38072590 1 10 O 0.31819286 0.16474632 0.38267408 1 11 O 0.31955457 0.64974832 0.38102054 1 12 O 0.64927804 0.32884327 0.37152093 2 13 Zn 0.66215423 0.80938727 0.36267136 2 14 Zn 0.98435914 0.33760501 0.37001932 2 15 Zn 0.98434765 0.83756798 0.37001004 2 16 Zn 0.30701031 0.30973971 0.36274096 2 17 Zn 0.31930599 0.82888081 0.37155588 2 18 Zn 0.45369250 0.08756332 0.36108969 2 19 Zn 0.51185358 0.58767707 0.36112515 2 20 Zn 0.15121392 0.07868856 0.37082248 2 21 Zn 0.12068416 0.59794672 0.36150546 2 22 Zn 0.84790055 0.09836545 0.36143041 2 23 Zn 0.81694790 0.57861694 0.37011969 2 24 Zn 0.64620617 0.32994281 0.32740855 1 25 O 0.65222600 0.82988511 0.32231339 1 26 O 0.98793667 0.33450444 0.32594874 1 27 O 0.98089378 0.83449205 0.32594435 1 28 O 0.31625475 0.32978583 0.32238951 1 29 O 0.32252480 0.83010084 0.32754228 1 30 O 0.48267852 0.08285623 0.32112276 1 31 O 0.48557294 0.58276302 0.32108333 1 32 O 0.15109376 0.08064613 0.32509588 1 33 O 0.14998484 0.58652475 0.32140199 1 34 O 0.81868647 0.08677506 0.32135913 1 35 O 0.81771353 0.58074880 0.32478470 1 36 O 0.81694973 0.41233430 0.31134303 2 37 Zn 0.81976444 0.91668004 0.30903567 2 38 Zn 0.14905649 0.41651057 0.30897867 2 39 Zn 0.15189380 0.91252152 0.31136105 2 40 Zn 0.48602941 0.41186879 0.30919778 2 41 Zn 0.48242341 0.91196107 0.30920445 2 42 Zn 0.65044087 0.17141290 0.30815133 2 43 Zn 0.66001044 0.66202338 0.30726938 2 44 Zn 0.30842642 0.16204831 0.30728982 2 45 Zn 0.31798854 0.67158464 0.30812423 2 46 Zn 0.99353546 0.17084568 0.30892013 2 47 Zn 0.97537090 0.67109214 0.30884779 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31805907 0.50289858 0.39232063 4 133 Al 0.64964590 0.00331755 0.39186794 4 134 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 -4.5407 D Electric field for dipole correction = 0.000000 0.000000 0.001255 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2643 -118090.2352 -118090.2352 0.0215 -4.2304 Dipole moment in unit cell = 0.0000 -0.0000 -4.7324 D Electric field for dipole correction = 0.000000 0.000000 0.001308 Ry/Bohr/e siesta: 2 -118090.2640 -118090.2617 -118090.2617 0.0044 -4.2289 Dipole moment in unit cell = 0.0000 -0.0000 -4.6826 D Electric field for dipole correction = 0.000000 0.000000 0.001294 Ry/Bohr/e siesta: 3 -118090.2634 -118090.2558 -118090.2558 0.0050 -4.2266 Dipole moment in unit cell = 0.0000 -0.0000 -4.5721 D Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e siesta: 4 -118090.2637 -118090.2621 -118090.2621 0.0009 -4.2308 Dipole moment in unit cell = 0.0000 -0.0000 -4.5713 D Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e siesta: 5 -118090.2637 -118090.2623 -118090.2623 0.0008 -4.2306 Dipole moment in unit cell = 0.0000 -0.0000 -4.5925 D Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e siesta: 6 -118090.2635 -118090.2631 -118090.2631 0.0004 -4.2281 Dipole moment in unit cell = 0.0000 -0.0000 -4.5870 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: E_KS(eV) = -118090.2633 siesta: Atomic forces (eV/Ang): 1 -0.015199 0.016582 -0.017153 2 -0.064496 -0.051877 -0.043480 3 0.023591 -0.015803 0.009087 4 -0.004966 0.002130 0.014732 5 -0.014200 -0.065234 0.014991 6 0.043498 0.032971 0.017258 7 0.011429 0.001898 -0.000029 8 -0.013921 0.021307 -0.018238 9 0.016519 -0.003570 -0.000979 10 0.031664 -0.009428 0.008607 11 0.020830 -0.044474 -0.016786 12 0.018298 0.012043 -0.030375 13 0.005467 0.011851 -0.016377 14 -0.031186 0.003529 -0.013565 15 -0.001329 -0.008903 -0.003455 16 -0.019993 -0.007313 -0.012347 17 -0.018833 0.005269 -0.019959 18 -0.016696 -0.015025 -0.002548 19 0.010706 0.022770 0.009688 20 0.070468 -0.007164 -0.004034 21 -0.000906 0.007280 0.066256 22 0.014009 0.042175 -0.005460 23 0.001008 -0.008744 0.016470 24 -0.005106 -0.009056 -0.006551 25 -0.001766 0.021111 0.011670 26 0.026690 0.001144 -0.003218 27 0.003171 0.004458 -0.001573 28 -0.001402 0.018202 -0.008697 29 -0.001132 0.006565 -0.009895 30 -0.009181 -0.013187 0.000369 31 0.038743 -0.025339 0.014494 32 -0.033446 -0.009059 0.003724 33 0.033748 0.020402 -0.005219 34 -0.013315 0.050092 0.014034 35 0.018382 0.024228 0.014843 36 -0.030147 0.007054 -0.005199 37 -0.006229 0.004850 -0.006833 38 -0.015209 0.049232 -0.027258 39 -0.002944 0.048141 -0.000070 40 -0.013569 0.006430 0.009062 41 0.012396 -0.000027 -0.020844 42 0.010501 -0.007432 -0.017751 43 0.029081 0.019115 -0.013384 44 -0.010750 -0.001440 0.002561 45 -0.003188 -0.026738 0.002695 46 -0.006189 -0.009086 -0.003077 47 0.023693 0.046194 -0.009771 48 -0.005008 0.008742 0.013533 49 -0.078495 -0.074884 0.947745 50 -0.030152 -0.027349 0.288499 51 0.030536 -0.023896 0.277775 52 0.082944 -0.073431 0.962890 53 0.031753 -0.065140 0.418949 54 -0.034856 -0.068249 0.425527 55 -0.048048 0.091237 0.516956 56 0.014090 0.037059 0.206622 57 0.088708 0.087345 0.587892 58 -0.087851 0.083616 0.582466 59 -0.020496 0.036892 0.199961 60 0.040739 0.096050 0.488488 61 0.047333 0.030258 0.004378 62 0.073878 -0.086077 -0.089281 63 0.022526 0.007686 -0.056149 64 -0.012905 0.003756 -0.056197 65 -0.069267 -0.080947 -0.094776 66 -0.046853 0.028515 0.001707 67 -0.022036 0.010319 -0.211571 68 -0.089327 0.032418 -0.264625 69 -0.066668 -0.010742 -0.177894 70 0.065848 -0.000826 -0.183208 71 0.092067 0.030375 -0.258124 72 0.026506 0.019502 -0.209280 73 -0.009482 0.006731 0.040767 74 -0.010401 0.010372 0.024777 75 0.002142 0.007385 0.066214 76 0.002670 0.007353 0.069040 77 0.011678 0.009483 0.022185 78 0.012519 0.003981 0.039584 79 0.008118 0.000131 0.091433 80 0.015614 -0.002899 0.060846 81 0.007432 0.005413 0.047024 82 -0.006089 0.004817 0.049468 83 -0.013544 -0.002272 0.061966 84 -0.007203 -0.003443 0.096910 85 0.004626 0.041476 0.059909 86 -0.003585 0.042711 0.060031 87 -0.015206 0.036303 0.047181 88 -0.012163 0.044805 0.049469 89 0.008539 0.042943 0.051981 90 0.012673 0.031711 0.047351 91 -0.013371 -0.016770 -0.134029 92 -0.005880 -0.021034 -0.131896 93 0.005574 -0.016095 -0.128506 94 0.014967 -0.023565 -0.141588 95 0.006883 -0.024338 -0.148534 96 -0.009641 -0.022880 -0.145945 97 0.003140 0.023191 0.172532 98 0.003225 0.019927 0.170661 99 -0.000841 0.022058 0.167433 100 0.000948 0.021261 0.166493 101 -0.001790 0.020110 0.171376 102 -0.002516 0.022573 0.172724 103 0.000505 -0.019442 0.024992 104 -0.000773 -0.019720 0.028199 105 -0.002437 -0.018518 0.029531 106 0.000530 -0.018262 0.028605 107 0.002311 -0.018446 0.028202 108 0.001468 -0.018323 0.025896 109 0.000279 -0.167496 -0.175758 110 -0.000302 -0.166092 -0.176218 111 -0.002229 -0.168604 -0.173342 112 -0.002000 -0.165645 -0.174195 113 0.000864 -0.166141 -0.175126 114 0.001388 -0.168241 -0.173473 115 -0.001394 0.068137 -0.204318 116 -0.000033 0.068139 -0.203789 117 0.001890 0.068542 -0.204665 118 0.000523 0.066815 -0.207885 119 -0.000801 0.066074 -0.208085 120 -0.002358 0.068417 -0.204975 121 -0.000249 0.066623 -0.340992 122 -0.000049 0.066691 -0.338655 123 -0.000501 0.067226 -0.336126 124 -0.000400 0.067670 -0.335693 125 0.000621 0.066130 -0.349254 126 0.000687 0.065029 -0.350708 127 -0.000015 -0.029822 -0.205035 128 0.000013 -0.030192 -0.207542 129 -0.000038 -0.030823 -0.210056 130 -0.000112 -0.030763 -0.209738 131 0.000069 -0.028811 -0.196721 132 0.000031 -0.028736 -0.196023 133 0.009836 -0.013069 -0.029474 134 0.069686 0.060560 0.016597 ---------------------------------------- Tot 0.199604 0.110693 -0.020270 ---------------------------------------- Max 0.962890 Res 0.123680 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.070468 constrained Stress-tensor-Voigt (kbar): -17.88 -18.24 -7.69 -0.06 -0.69 -0.05 (Free)E + p*V (eV/cell) -118041.9497 Target enthalpy (eV/cell) -118090.2633 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.754 1.812 -0.018 1.736 1.742 1.732 -0.095 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.756 1.812 -0.019 1.737 1.745 1.733 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 3 6.782 1.859 -0.036 1.667 1.868 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.782 1.859 -0.035 1.667 1.870 1.686 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.761 1.808 -0.018 1.719 1.747 1.755 -0.099 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.768 1.880 -0.042 1.672 1.800 1.705 -0.074 -0.125 -0.083 0.005 0.007 0.007 0.008 0.006 7 6.791 1.841 -0.030 1.693 1.925 1.639 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.767 1.817 -0.022 1.739 1.746 1.742 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.768 1.817 -0.022 1.742 1.744 1.743 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.692 1.927 1.640 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.767 1.881 -0.042 1.672 1.796 1.708 -0.074 -0.125 -0.083 0.005 0.007 0.008 0.008 0.006 12 6.760 1.808 -0.018 1.721 1.744 1.755 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.784 1.858 -0.038 1.763 1.717 1.756 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.819 1.858 -0.044 1.779 1.734 1.772 -0.108 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.793 1.858 -0.040 1.760 1.742 1.745 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.793 1.858 -0.040 1.759 1.742 1.745 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.780 1.733 1.772 -0.108 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.784 1.858 -0.038 1.763 1.714 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.818 1.860 -0.045 1.776 1.729 1.777 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.818 1.860 -0.045 1.775 1.729 1.777 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.787 1.861 -0.040 1.737 1.754 1.742 -0.096 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.819 1.860 -0.045 1.771 1.736 1.777 -0.106 -0.099 -0.108 0.007 0.008 0.005 0.007 0.006 35 6.820 1.860 -0.045 1.771 1.737 1.777 -0.106 -0.100 -0.108 0.007 0.008 0.005 0.007 0.007 36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.828 1.854 -0.042 1.774 1.756 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.829 1.854 -0.043 1.774 1.755 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.042 1.766 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.174 0.391 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.222 14 11.169 0.304 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 15 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.221 16 11.190 0.366 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.220 17 11.167 0.302 0.298 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 18 11.174 0.391 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.009 0.006 0.008 0.214 0.230 0.223 19 11.175 0.306 0.303 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.234 0.219 20 11.174 0.306 0.302 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.234 0.219 21 11.208 0.355 0.236 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.234 22 11.167 0.322 0.286 1.972 1.979 1.969 1.971 1.979 0.004 0.006 0.009 0.007 0.005 0.209 0.232 0.217 23 11.167 0.321 0.287 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.209 0.232 0.217 24 11.207 0.351 0.237 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.006 0.242 0.235 0.235 37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.227 0.232 38 11.184 0.358 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.183 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 40 11.236 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.229 42 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.229 43 11.188 0.373 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.193 0.344 0.236 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.235 45 11.194 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.189 0.373 0.214 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.216 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 48 11.215 0.386 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 61 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 72 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.071 0.504 0.035 0.207 0.244 0.209 0.113 0.072 0.113 0.144 0.110 0.068 0.107 0.143 134 2.070 0.501 0.035 0.206 0.245 0.206 0.114 0.072 0.114 0.145 0.110 0.067 0.109 0.145 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 22. Mean atomic displacement = 0.0051 * Maximum dynamic memory allocated = 372 MB siesta: ============================== Begin CG move = 59 ============================== outcoor: Atomic coordinates (fractional): 0.46405796 0.42279948 0.38180165 1 1 O 0.50359530 0.92296437 0.38166904 1 2 O 0.99145903 0.17246957 0.38108989 1 3 O 0.97571574 0.67227329 0.38079856 1 4 O 0.64713230 0.15005385 0.38035387 1 5 O 0.64989422 0.66378636 0.38234502 1 6 O 0.81365185 0.41243335 0.38057996 1 7 O 0.79962801 0.93122417 0.38136843 1 8 O 0.16843798 0.43092239 0.38145091 1 9 O 0.15440525 0.91209202 0.38073056 1 10 O 0.31810070 0.16475764 0.38269588 1 11 O 0.31980208 0.64975535 0.38089142 1 12 O 0.64923527 0.32884158 0.37152367 2 13 Zn 0.66213704 0.80939210 0.36260104 2 14 Zn 0.98435597 0.33761043 0.36999238 2 15 Zn 0.98414268 0.83759414 0.36996813 2 16 Zn 0.30702194 0.30967467 0.36268951 2 17 Zn 0.31907344 0.82887204 0.37149722 2 18 Zn 0.45359855 0.08773409 0.36110247 2 19 Zn 0.51300741 0.58751396 0.36108071 2 20 Zn 0.15097690 0.07877227 0.37096227 2 21 Zn 0.12069242 0.59793722 0.36150883 2 22 Zn 0.84792758 0.09831204 0.36143246 2 23 Zn 0.81702471 0.57856936 0.37011515 2 24 Zn 0.64632648 0.33011558 0.32740355 1 25 O 0.65242699 0.83006277 0.32227508 1 26 O 0.98811825 0.33431456 0.32593307 1 27 O 0.98067666 0.83447663 0.32592430 1 28 O 0.31598132 0.32997391 0.32236844 1 29 O 0.32248802 0.83011195 0.32750502 1 30 O 0.48261010 0.08290021 0.32110212 1 31 O 0.48585820 0.58285136 0.32106640 1 32 O 0.15124744 0.08052424 0.32510873 1 33 O 0.15027044 0.58686433 0.32145176 1 34 O 0.81853117 0.08711348 0.32138376 1 35 O 0.81803469 0.58069094 0.32472232 1 36 O 0.81712353 0.41226356 0.31130817 2 37 Zn 0.81976832 0.91771275 0.30901537 2 38 Zn 0.14890129 0.41750721 0.30896293 2 39 Zn 0.15172048 0.91255563 0.31134306 2 40 Zn 0.48595118 0.41191372 0.30918574 2 41 Zn 0.48242296 0.91197887 0.30918138 2 42 Zn 0.65044914 0.17160303 0.30824099 2 43 Zn 0.66027631 0.66207086 0.30725779 2 44 Zn 0.30824363 0.16203942 0.30729029 2 45 Zn 0.31819928 0.67154900 0.30813297 2 46 Zn 0.99375533 0.17080129 0.30892372 2 47 Zn 0.97571965 0.67115098 0.30881920 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31829609 0.50294119 0.39222330 4 133 Al 0.64933547 0.00352046 0.39179936 4 134 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 -4.6349 D Electric field for dipole correction = 0.000000 0.000000 0.001281 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2668 -118090.2929 -118090.2929 0.0051 -4.2325 Dipole moment in unit cell = 0.0000 -0.0000 -4.4448 D Electric field for dipole correction = 0.000000 0.000000 0.001229 Ry/Bohr/e siesta: 2 -118090.2687 -118090.2671 -118090.2671 0.0031 -4.2304 Dipole moment in unit cell = 0.0000 -0.0000 -4.5160 D Electric field for dipole correction = 0.000000 0.000000 0.001248 Ry/Bohr/e siesta: 3 -118090.2675 -118090.2764 -118090.2764 0.0018 -4.2306 Dipole moment in unit cell = 0.0000 -0.0000 -4.6083 D Electric field for dipole correction = 0.000000 0.000000 0.001274 Ry/Bohr/e siesta: 4 -118090.2666 -118090.2687 -118090.2687 0.0007 -4.2281 Dipole moment in unit cell = 0.0000 -0.0000 -4.6079 D Electric field for dipole correction = 0.000000 0.000000 0.001274 Ry/Bohr/e siesta: 5 -118090.2666 -118090.2685 -118090.2685 0.0006 -4.2281 Dipole moment in unit cell = 0.0000 -0.0000 -4.5903 D Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e siesta: 6 -118090.2666 -118090.2668 -118090.2668 0.0003 -4.2264 Dipole moment in unit cell = 0.0000 -0.0000 -4.5961 D Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e siesta: E_KS(eV) = -118090.2666 siesta: Atomic forces (eV/Ang): 1 0.009587 0.008482 -0.020998 2 0.027671 -0.010686 -0.023456 3 0.033547 -0.010376 0.026549 4 0.002358 0.002436 0.009896 5 -0.009139 -0.033324 0.027063 6 0.029006 0.037830 0.008825 7 0.011540 -0.021150 -0.006852 8 -0.018336 0.015068 -0.019050 9 0.016006 0.004278 -0.003649 10 0.024372 -0.007624 0.007451 11 0.013751 -0.022492 -0.016564 12 0.022825 -0.003352 -0.032972 13 0.018147 0.022202 -0.018345 14 -0.035797 0.011919 -0.026072 15 -0.009340 0.007713 0.003374 16 0.004091 -0.018411 -0.004575 17 -0.027287 0.003595 -0.019676 18 0.000337 -0.009160 0.006397 19 -0.001702 -0.011085 -0.030578 20 0.065052 0.016367 0.017257 21 0.043743 -0.021358 0.099503 22 0.008607 0.053375 0.027766 23 -0.014601 -0.009735 0.019048 24 0.007188 0.001053 -0.013259 25 -0.009193 0.028421 0.017869 26 0.029631 0.000503 -0.013710 27 0.011168 0.036325 -0.003169 28 -0.014078 0.043038 -0.015146 29 0.002024 0.006704 -0.029890 30 -0.013323 -0.010038 -0.005715 31 0.040365 -0.019383 0.028726 32 -0.039105 -0.017834 0.009159 33 0.006456 0.026907 0.008239 34 -0.029288 0.054645 -0.004745 35 0.047951 0.040167 0.017724 36 -0.039117 0.006239 0.007551 37 -0.016114 0.015237 0.005070 38 0.000669 0.072200 -0.012020 39 -0.001728 0.070307 0.016789 40 0.011116 -0.008852 0.017996 41 0.012747 -0.012831 -0.010973 42 0.012450 -0.011684 0.002753 43 -0.003241 -0.005422 -0.044419 44 -0.028122 -0.000376 -0.000599 45 0.025787 -0.007108 0.000815 46 -0.004025 0.013097 -0.001440 47 0.019501 0.054993 -0.015084 48 -0.043938 0.012286 0.011621 49 -0.075203 -0.074758 0.941350 50 -0.027083 -0.021137 0.280693 51 0.027758 -0.015099 0.273886 52 0.079435 -0.073398 0.957623 53 0.030328 -0.062988 0.415232 54 -0.034983 -0.069422 0.414413 55 -0.045608 0.091795 0.537310 56 0.014474 0.036815 0.198715 57 0.088791 0.084290 0.590575 58 -0.081726 0.080764 0.575124 59 -0.022778 0.037726 0.197014 60 0.039148 0.092038 0.490716 61 0.041510 0.035968 0.000345 62 0.071365 -0.085430 -0.089129 63 0.025968 0.011379 -0.050858 64 -0.010926 0.004544 -0.056278 65 -0.066898 -0.079841 -0.096047 66 -0.044716 0.031149 -0.007653 67 -0.020627 0.006388 -0.208982 68 -0.088201 0.033180 -0.263353 69 -0.067123 -0.013135 -0.178311 70 0.065209 0.000431 -0.183456 71 0.091073 0.023874 -0.256642 72 0.025584 0.018650 -0.206992 73 -0.008479 0.006476 0.039532 74 -0.009631 0.010296 0.025624 75 0.001663 0.006921 0.064573 76 0.002431 0.007393 0.069095 77 0.011170 0.009174 0.022010 78 0.012356 0.004223 0.040325 79 0.007360 0.000830 0.092028 80 0.015123 -0.003384 0.061235 81 0.007872 0.005767 0.048200 82 -0.006215 0.004328 0.050658 83 -0.013336 -0.001141 0.061144 84 -0.006728 -0.003613 0.097048 85 0.004235 0.040760 0.059726 86 -0.003528 0.042718 0.059241 87 -0.014681 0.035711 0.047566 88 -0.011935 0.044882 0.049133 89 0.008407 0.042592 0.053239 90 0.012363 0.031876 0.047385 91 -0.013126 -0.016834 -0.134479 92 -0.005633 -0.020563 -0.131918 93 0.004921 -0.016453 -0.128617 94 0.014638 -0.022838 -0.141588 95 0.007308 -0.024507 -0.148436 96 -0.009563 -0.022097 -0.145565 97 0.003010 0.023301 0.172545 98 0.003167 0.019870 0.170912 99 -0.000753 0.022146 0.167499 100 0.000970 0.021194 0.166874 101 -0.001762 0.020167 0.171204 102 -0.002459 0.022493 0.173011 103 0.000641 -0.019271 0.025312 104 -0.000688 -0.019816 0.028326 105 -0.002510 -0.018374 0.029704 106 0.000507 -0.018369 0.028704 107 0.002253 -0.018313 0.028534 108 0.001422 -0.018407 0.026171 109 0.000349 -0.167448 -0.175519 110 -0.000302 -0.166126 -0.176200 111 -0.002204 -0.168517 -0.173220 112 -0.001948 -0.165627 -0.174228 113 0.000772 -0.166077 -0.174913 114 0.001340 -0.168235 -0.173529 115 -0.001412 0.067974 -0.204375 116 -0.000076 0.068216 -0.203840 117 0.001845 0.068333 -0.204577 118 0.000501 0.066900 -0.207856 119 -0.000737 0.065915 -0.208086 120 -0.002289 0.068465 -0.204974 121 -0.000265 0.066558 -0.341550 122 -0.000040 0.066543 -0.339176 123 -0.000470 0.067185 -0.336680 124 -0.000390 0.067533 -0.336204 125 0.000626 0.066060 -0.349799 126 0.000678 0.064917 -0.351208 127 -0.000016 -0.029720 -0.204340 128 0.000015 -0.030101 -0.206845 129 -0.000036 -0.030719 -0.209362 130 -0.000113 -0.030670 -0.209037 131 0.000069 -0.028706 -0.196026 132 0.000030 -0.028641 -0.195325 133 -0.002799 0.009109 -0.033743 134 0.025999 -0.032179 0.017105 ---------------------------------------- Tot 0.244907 0.266964 0.052232 ---------------------------------------- Max 0.957623 Res 0.123428 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.099503 constrained Stress-tensor-Voigt (kbar): -17.84 -18.30 -7.70 -0.04 -0.71 -0.06 (Free)E + p*V (eV/cell) -118041.9100 Target enthalpy (eV/cell) -118090.2666 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.755 1.812 -0.019 1.736 1.743 1.732 -0.095 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.754 1.811 -0.018 1.735 1.745 1.731 -0.095 -0.084 -0.098 0.006 0.005 0.003 0.006 0.008 3 6.783 1.859 -0.036 1.668 1.868 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.782 1.859 -0.035 1.667 1.869 1.686 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.762 1.808 -0.019 1.721 1.748 1.755 -0.100 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.767 1.881 -0.042 1.671 1.798 1.706 -0.073 -0.125 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.791 1.841 -0.030 1.693 1.925 1.639 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.767 1.817 -0.022 1.739 1.746 1.742 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.768 1.817 -0.022 1.742 1.745 1.743 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.692 1.927 1.640 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.768 1.881 -0.042 1.672 1.795 1.708 -0.074 -0.125 -0.083 0.005 0.007 0.008 0.008 0.006 12 6.760 1.808 -0.018 1.721 1.744 1.755 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.762 1.717 1.756 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.818 1.858 -0.044 1.778 1.733 1.772 -0.108 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.793 1.858 -0.040 1.759 1.741 1.746 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.792 1.858 -0.040 1.759 1.742 1.746 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.818 1.858 -0.044 1.779 1.732 1.773 -0.108 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.784 1.858 -0.038 1.763 1.715 1.757 -0.100 -0.100 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.817 1.860 -0.045 1.776 1.730 1.776 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.818 1.860 -0.045 1.776 1.729 1.777 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.787 1.861 -0.040 1.736 1.754 1.742 -0.096 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.820 1.860 -0.045 1.771 1.737 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.007 0.007 35 6.821 1.860 -0.045 1.772 1.738 1.777 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.007 0.007 36 6.791 1.860 -0.040 1.739 1.757 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.829 1.854 -0.042 1.774 1.756 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.829 1.854 -0.043 1.774 1.755 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.824 1.855 -0.042 1.765 1.756 1.770 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.824 1.855 -0.042 1.766 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.174 0.391 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.169 0.304 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 15 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.220 17 11.168 0.302 0.298 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 18 11.174 0.390 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.223 19 11.175 0.305 0.304 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 20 11.175 0.307 0.302 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.234 0.219 21 11.208 0.355 0.236 1.973 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.234 22 11.166 0.320 0.287 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.005 0.209 0.232 0.218 23 11.166 0.320 0.288 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.217 24 11.208 0.351 0.237 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.234 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.227 0.232 38 11.183 0.358 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.183 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 40 11.236 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.191 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.229 43 11.187 0.372 0.215 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.193 0.344 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.235 45 11.194 0.344 0.237 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.188 0.372 0.215 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.216 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 48 11.214 0.385 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.234 61 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.176 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.228 68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.233 0.230 72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.071 0.504 0.035 0.207 0.245 0.208 0.114 0.072 0.113 0.144 0.110 0.068 0.108 0.144 134 2.071 0.502 0.035 0.206 0.245 0.206 0.114 0.072 0.115 0.145 0.110 0.067 0.109 0.145 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 373 MB siesta: ============================== Begin CG move = 60 ============================== outcoor: Atomic coordinates (fractional): 0.46418057 0.42274978 0.38169705 1 1 O 0.50275039 0.92274712 0.38155518 1 2 O 0.99096270 0.17258072 0.38109830 1 3 O 0.97567953 0.67231965 0.38079308 1 4 O 0.64631964 0.15005599 0.38019732 1 5 O 0.65059331 0.66413419 0.38243174 1 6 O 0.81361289 0.41255601 0.38062124 1 7 O 0.79932239 0.93160550 0.38132463 1 8 O 0.16865187 0.43082046 0.38141922 1 9 O 0.15408381 0.91204412 0.38073802 1 10 O 0.31795325 0.16477576 0.38273076 1 11 O 0.32019810 0.64976659 0.38068482 1 12 O 0.64916683 0.32883887 0.37152805 2 13 Zn 0.66210953 0.80939983 0.36248853 2 14 Zn 0.98435089 0.33761911 0.36994928 2 15 Zn 0.98381473 0.83763600 0.36990108 2 16 Zn 0.30704053 0.30957060 0.36260721 2 17 Zn 0.31870136 0.82885800 0.37140337 2 18 Zn 0.45344825 0.08800732 0.36112293 2 19 Zn 0.51485354 0.58725299 0.36100962 2 20 Zn 0.15059765 0.07890620 0.37118593 2 21 Zn 0.12070564 0.59792204 0.36151422 2 22 Zn 0.84797083 0.09822658 0.36143575 2 23 Zn 0.81714761 0.57849325 0.37010790 2 24 Zn 0.64651898 0.33039202 0.32739556 1 25 O 0.65274858 0.83034702 0.32221377 1 26 O 0.98840879 0.33401075 0.32590799 1 27 O 0.98032927 0.83445197 0.32589221 1 28 O 0.31554383 0.33027485 0.32233472 1 29 O 0.32242919 0.83012972 0.32744540 1 30 O 0.48250063 0.08297059 0.32106910 1 31 O 0.48631461 0.58299271 0.32103932 1 32 O 0.15149333 0.08032920 0.32512929 1 33 O 0.15072740 0.58740766 0.32153139 1 34 O 0.81828271 0.08765494 0.32142317 1 35 O 0.81854855 0.58059838 0.32462251 1 36 O 0.81740161 0.41215038 0.31125240 2 37 Zn 0.81977454 0.91936509 0.30898289 2 38 Zn 0.14865298 0.41910185 0.30893774 2 39 Zn 0.15144317 0.91261019 0.31131429 2 40 Zn 0.48582600 0.41198562 0.30916647 2 41 Zn 0.48242225 0.91200735 0.30914446 2 42 Zn 0.65046237 0.17190724 0.30838443 2 43 Zn 0.66070171 0.66214683 0.30723926 2 44 Zn 0.30795117 0.16202519 0.30729103 2 45 Zn 0.31853648 0.67149199 0.30814697 2 46 Zn 0.99410713 0.17073027 0.30892946 2 47 Zn 0.97627765 0.67124512 0.30877346 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31867533 0.50300937 0.39206758 4 133 Al 0.64883880 0.00384511 0.39168964 4 134 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 804 10884 12612 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 61 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 -0.0000 -4.6583 D Electric field for dipole correction = 0.000000 0.000000 0.001288 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2675 -118090.3098 -118090.3098 0.0244 -4.2331 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 -118090.2709 -118090.2668 -118090.2668 0.0049 -4.2321 Dipole moment in unit cell = 0.0000 -0.0000 -4.4725 D Electric field for dipole correction = 0.000000 0.000000 0.001236 Ry/Bohr/e siesta: 3 -118090.2688 -118090.2771 -118090.2771 0.0055 -4.2314 Dipole moment in unit cell = 0.0000 -0.0000 -4.6314 D Electric field for dipole correction = 0.000000 0.000000 0.001280 Ry/Bohr/e siesta: 4 -118090.2668 -118090.2680 -118090.2680 0.0011 -4.2282 Dipole moment in unit cell = 0.0000 -0.0000 -4.6290 D Electric field for dipole correction = 0.000000 0.000000 0.001279 Ry/Bohr/e siesta: 5 -118090.2668 -118090.2679 -118090.2679 0.0011 -4.2279 Dipole moment in unit cell = 0.0000 -0.0000 -4.5974 D Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e siesta: 6 -118090.2669 -118090.2667 -118090.2667 0.0006 -4.2294 Dipole moment in unit cell = 0.0000 -0.0000 -4.6042 D Electric field for dipole correction = 0.000000 0.000000 0.001273 Ry/Bohr/e siesta: 7 -118090.2668 -118090.2665 -118090.2665 0.0004 -4.2300 Dipole moment in unit cell = 0.0000 -0.0000 -4.6042 D Electric field for dipole correction = 0.000000 0.000000 0.001273 Ry/Bohr/e siesta: E_KS(eV) = -118090.2665 siesta: Atomic forces (eV/Ang): 1 0.047535 -0.005012 -0.029034 2 0.172712 0.050877 0.004864 3 0.048169 -0.001630 0.054184 4 0.015911 0.003757 0.002543 5 0.001779 0.015654 0.051844 6 0.003543 0.048109 -0.006160 7 0.012051 -0.059772 -0.017313 8 -0.021107 0.004617 -0.021118 9 0.004247 0.017600 -0.008228 10 0.012874 -0.005103 0.006083 11 0.000577 0.013487 -0.015671 12 0.033782 -0.034099 -0.026878 13 0.039773 0.037046 -0.022835 14 -0.046385 0.027326 -0.036396 15 -0.016090 0.030858 0.011731 16 0.040637 -0.028068 0.016632 17 -0.039109 -0.003902 -0.038299 18 0.019274 -0.011011 0.004595 19 -0.017933 -0.071262 -0.095814 20 -0.088458 0.031675 0.036749 21 0.096090 -0.058612 0.124262 22 0.000864 0.070921 0.079228 23 -0.033983 -0.012927 0.019716 24 0.025599 0.021274 -0.020435 25 -0.020319 0.041189 0.031052 26 0.035513 0.000347 -0.030377 27 0.025094 0.089405 -0.003572 28 -0.033903 0.084314 -0.024782 29 0.006244 0.007156 -0.061373 30 -0.021444 -0.006160 -0.015313 31 0.042814 -0.008008 0.052117 32 -0.046366 -0.028521 0.017957 33 -0.036673 0.036877 0.029922 34 -0.055942 0.066682 -0.031817 35 0.097918 0.070459 0.025310 36 -0.051301 0.006285 0.031747 37 -0.034343 0.039927 0.032164 38 0.000922 -0.013675 -0.001204 39 0.019659 0.011150 0.036649 40 0.045728 -0.032706 0.034934 41 0.019592 -0.036204 0.009721 42 0.012615 -0.011080 0.033783 43 -0.060177 -0.040148 -0.051457 44 -0.046269 0.009810 -0.003559 45 0.065232 0.019844 -0.001897 46 -0.009533 0.061014 -0.005180 47 0.005956 0.073268 -0.026365 48 -0.109887 0.031737 0.025897 49 -0.069801 -0.074740 0.931893 50 -0.022356 -0.011596 0.269986 51 0.022714 -0.001138 0.269562 52 0.074128 -0.073526 0.950047 53 0.028007 -0.059865 0.409664 54 -0.035299 -0.071791 0.397360 55 -0.041567 0.093078 0.571327 56 0.015661 0.036715 0.186764 57 0.089208 0.079889 0.596441 58 -0.072273 0.076366 0.564432 59 -0.026950 0.039262 0.193072 60 0.036963 0.085859 0.496076 61 0.032479 0.044419 -0.006475 62 0.067193 -0.084387 -0.088821 63 0.031178 0.017016 -0.042872 64 -0.007783 0.005645 -0.056674 65 -0.063086 -0.078035 -0.098506 66 -0.041149 0.034901 -0.023026 67 -0.018332 -0.000006 -0.204648 68 -0.086451 0.034595 -0.261593 69 -0.067911 -0.017014 -0.179088 70 0.064278 0.002658 -0.183837 71 0.089487 0.013601 -0.254485 72 0.024069 0.017364 -0.203178 73 -0.007003 0.006123 0.037121 74 -0.008485 0.010244 0.026910 75 0.000835 0.006170 0.061658 76 0.002174 0.007359 0.068932 77 0.010551 0.008791 0.021384 78 0.012013 0.004422 0.040930 79 0.006124 0.001920 0.092929 80 0.014411 -0.004027 0.061708 81 0.008692 0.006237 0.050059 82 -0.006577 0.003360 0.052372 83 -0.013013 0.000805 0.059832 84 -0.005869 -0.003983 0.097233 85 0.003583 0.039490 0.059702 86 -0.003443 0.042668 0.058198 87 -0.013790 0.034713 0.048366 88 -0.011508 0.045010 0.048927 89 0.008159 0.041994 0.055579 90 0.011849 0.032176 0.047530 91 -0.012728 -0.016964 -0.135295 92 -0.005226 -0.019842 -0.132076 93 0.003890 -0.016996 -0.129011 94 0.014062 -0.021600 -0.141728 95 0.007962 -0.024724 -0.148456 96 -0.009376 -0.020793 -0.145162 97 0.002851 0.023526 0.172211 98 0.003063 0.019839 0.171001 99 -0.000623 0.022408 0.167297 100 0.000990 0.021182 0.167187 101 -0.001676 0.020322 0.170588 102 -0.002349 0.022418 0.173082 103 0.000830 -0.019118 0.025443 104 -0.000547 -0.020090 0.028172 105 -0.002645 -0.018264 0.029608 106 0.000442 -0.018680 0.028449 107 0.002151 -0.018209 0.028766 108 0.001336 -0.018626 0.026258 109 0.000469 -0.167395 -0.175270 110 -0.000290 -0.166201 -0.176301 111 -0.002155 -0.168385 -0.173149 112 -0.001854 -0.165608 -0.174395 113 0.000597 -0.166002 -0.174705 114 0.001239 -0.168252 -0.173736 115 -0.001456 0.067748 -0.204528 116 -0.000162 0.068409 -0.203985 117 0.001766 0.068050 -0.204491 118 0.000453 0.067094 -0.207870 119 -0.000611 0.065708 -0.208159 120 -0.002155 0.068607 -0.205021 121 -0.000310 0.066686 -0.341356 122 -0.000038 0.066530 -0.338883 123 -0.000429 0.067305 -0.336457 124 -0.000354 0.067511 -0.335896 125 0.000601 0.066183 -0.349567 126 0.000641 0.064913 -0.350870 127 -0.000021 -0.029763 -0.204720 128 0.000018 -0.030168 -0.207212 129 -0.000031 -0.030754 -0.209740 130 -0.000111 -0.030734 -0.209404 131 0.000069 -0.028741 -0.196403 132 0.000026 -0.028697 -0.195689 133 -0.022055 0.048747 -0.040438 134 -0.043373 -0.178605 0.016356 ---------------------------------------- Tot 0.127468 0.337474 0.175845 ---------------------------------------- Max 0.950047 Res 0.125078 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.178605 constrained Stress-tensor-Voigt (kbar): -17.84 -18.40 -7.79 -0.01 -0.74 -0.08 (Free)E + p*V (eV/cell) -118041.7048 Target enthalpy (eV/cell) -118090.2665 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.756 1.812 -0.019 1.737 1.744 1.733 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.751 1.811 -0.018 1.734 1.745 1.727 -0.095 -0.084 -0.097 0.006 0.005 0.003 0.006 0.008 3 6.784 1.859 -0.036 1.668 1.869 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.781 1.859 -0.035 1.666 1.869 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.765 1.809 -0.019 1.723 1.749 1.756 -0.101 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.766 1.882 -0.042 1.671 1.794 1.707 -0.073 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.790 1.842 -0.030 1.692 1.924 1.639 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.767 1.817 -0.022 1.739 1.747 1.741 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.768 1.817 -0.022 1.741 1.745 1.742 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.691 1.927 1.641 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.768 1.881 -0.042 1.674 1.795 1.708 -0.074 -0.125 -0.083 0.005 0.007 0.008 0.008 0.006 12 6.759 1.807 -0.018 1.720 1.745 1.754 -0.099 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.762 1.718 1.756 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.817 1.858 -0.044 1.777 1.732 1.773 -0.108 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.039 1.757 1.741 1.748 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.792 1.858 -0.039 1.757 1.741 1.747 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.817 1.858 -0.044 1.778 1.731 1.773 -0.108 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.785 1.858 -0.038 1.763 1.716 1.757 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.817 1.860 -0.044 1.775 1.730 1.776 -0.107 -0.098 -0.107 0.007 0.008 0.006 0.007 0.007 32 6.818 1.860 -0.045 1.776 1.729 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.787 1.861 -0.040 1.736 1.755 1.741 -0.096 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.824 1.860 -0.046 1.772 1.739 1.780 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.824 1.860 -0.046 1.772 1.740 1.779 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 36 6.791 1.860 -0.040 1.739 1.758 1.743 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.760 1.750 1.757 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.829 1.854 -0.043 1.774 1.755 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.823 1.855 -0.042 1.764 1.756 1.770 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.755 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.819 1.855 -0.042 1.764 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -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 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.174 0.390 0.196 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.170 0.305 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 15 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.220 17 11.168 0.302 0.298 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 18 11.173 0.389 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.223 19 11.174 0.303 0.305 1.973 1.976 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 20 11.176 0.307 0.303 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 21 11.208 0.357 0.235 1.972 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.233 0.234 22 11.165 0.318 0.288 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.006 0.209 0.231 0.218 23 11.164 0.317 0.290 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.006 0.209 0.231 0.217 24 11.209 0.350 0.238 1.973 1.979 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.234 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.227 0.232 38 11.182 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.183 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 40 11.236 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.191 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 43 11.187 0.371 0.215 1.976 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.192 0.344 0.237 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.235 45 11.194 0.344 0.237 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.187 0.371 0.216 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.216 0.387 0.214 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.233 48 11.212 0.384 0.215 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.233 61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.175 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.228 68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.233 0.230 72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.070 0.503 0.035 0.207 0.245 0.208 0.114 0.072 0.113 0.144 0.111 0.067 0.108 0.144 134 2.073 0.504 0.035 0.206 0.245 0.206 0.114 0.072 0.116 0.145 0.110 0.067 0.109 0.144 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 374 MB siesta: ============================== Begin CG move = 61 ============================== outcoor: Atomic coordinates (fractional): 0.46411102 0.42277797 0.38175638 1 1 O 0.50322964 0.92287035 0.38161976 1 2 O 0.99124423 0.17251767 0.38109353 1 3 O 0.97570007 0.67229335 0.38079619 1 4 O 0.64678059 0.15005477 0.38028611 1 5 O 0.65019677 0.66393689 0.38238255 1 6 O 0.81363499 0.41248643 0.38059783 1 7 O 0.79949574 0.93138920 0.38134948 1 8 O 0.16853055 0.43087827 0.38143720 1 9 O 0.15426613 0.91207129 0.38073379 1 10 O 0.31803689 0.16476548 0.38271098 1 11 O 0.31997347 0.64976021 0.38080201 1 12 O 0.64920565 0.32884040 0.37152556 2 13 Zn 0.66212514 0.80939544 0.36255235 2 14 Zn 0.98435377 0.33761419 0.36997373 2 15 Zn 0.98400075 0.83761226 0.36993911 2 16 Zn 0.30702999 0.30962963 0.36265389 2 17 Zn 0.31891241 0.82886596 0.37145661 2 18 Zn 0.45353350 0.08785234 0.36111133 2 19 Zn 0.51380638 0.58740102 0.36104995 2 20 Zn 0.15081277 0.07883023 0.37105906 2 21 Zn 0.12069814 0.59793065 0.36151116 2 22 Zn 0.84794630 0.09827505 0.36143388 2 23 Zn 0.81707790 0.57853642 0.37011201 2 24 Zn 0.64640979 0.33023522 0.32740009 1 25 O 0.65256617 0.83018579 0.32224854 1 26 O 0.98824399 0.33418308 0.32592221 1 27 O 0.98052632 0.83446596 0.32591041 1 28 O 0.31579199 0.33010416 0.32235384 1 29 O 0.32246256 0.83011964 0.32747921 1 30 O 0.48256273 0.08293067 0.32108783 1 31 O 0.48605572 0.58291254 0.32105468 1 32 O 0.15135386 0.08043983 0.32511763 1 33 O 0.15046820 0.58709947 0.32148622 1 34 O 0.81842364 0.08734781 0.32140082 1 35 O 0.81825708 0.58065088 0.32467912 1 36 O 0.81724388 0.41221458 0.31128403 2 37 Zn 0.81977101 0.91842785 0.30900131 2 38 Zn 0.14879383 0.41819734 0.30895203 2 39 Zn 0.15160047 0.91257924 0.31133061 2 40 Zn 0.48589701 0.41194484 0.30917740 2 41 Zn 0.48242265 0.91199120 0.30916540 2 42 Zn 0.65045486 0.17173469 0.30830307 2 43 Zn 0.66046042 0.66210374 0.30724977 2 44 Zn 0.30811706 0.16203326 0.30729061 2 45 Zn 0.31834522 0.67152433 0.30813903 2 46 Zn 0.99390759 0.17077055 0.30892620 2 47 Zn 0.97596114 0.67119172 0.30879941 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31846022 0.50297070 0.39215591 4 133 Al 0.64912052 0.00366096 0.39175188 4 134 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 -4.5596 D Electric field for dipole correction = 0.000000 0.000000 0.001260 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2684 -118090.2427 -118090.2427 0.0049 -4.2301 Dipole moment in unit cell = 0.0000 -0.0000 -4.7336 D Electric field for dipole correction = 0.000000 0.000000 0.001308 Ry/Bohr/e siesta: 2 -118090.2679 -118090.2665 -118090.2665 0.0030 -4.2250 Dipole moment in unit cell = 0.0000 -0.0000 -4.6685 D Electric field for dipole correction = 0.000000 0.000000 0.001290 Ry/Bohr/e siesta: 3 -118090.2676 -118090.2584 -118090.2584 0.0016 -4.2258 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 -118090.2681 -118090.2657 -118090.2657 0.0006 -4.2295 Dipole moment in unit cell = 0.0000 -0.0000 -4.5849 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 5 -118090.2681 -118090.2658 -118090.2658 0.0006 -4.2293 Dipole moment in unit cell = 0.0000 -0.0000 -4.6004 D Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e siesta: 6 -118090.2678 -118090.2674 -118090.2674 0.0003 -4.2308 Dipole moment in unit cell = 0.0000 -0.0000 -4.5987 D Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e siesta: E_KS(eV) = -118090.2678 siesta: Atomic forces (eV/Ang): 1 0.026306 0.002201 -0.023543 2 0.092150 0.017075 -0.010542 3 0.039840 -0.006316 0.038877 4 0.009788 0.003447 0.006664 5 -0.003825 -0.011715 0.037449 6 0.017637 0.042587 0.002086 7 0.012357 -0.039513 -0.011302 8 -0.019928 0.010305 -0.020582 9 0.010579 0.009902 -0.005757 10 0.018768 -0.007143 0.006767 11 0.007722 -0.006156 -0.016467 12 0.027559 -0.015561 -0.032290 13 0.027100 0.029498 -0.020770 14 -0.036809 0.015681 -0.023154 15 -0.012783 0.018312 0.007579 16 0.016407 -0.024058 0.003599 17 -0.033751 -0.000589 -0.023637 18 0.008896 -0.009343 0.006283 19 -0.006754 -0.037321 -0.063442 20 0.018613 0.018566 0.031231 21 0.063240 -0.037285 0.108296 22 0.004925 0.060731 0.047798 23 -0.023877 -0.011507 0.019228 24 0.016533 0.008754 -0.016839 25 -0.014601 0.032420 0.024498 26 0.032249 0.000510 -0.022026 27 0.016927 0.060345 -0.003544 28 -0.022236 0.061127 -0.019618 29 0.004006 0.006399 -0.043100 30 -0.017399 -0.008934 -0.009821 31 0.041339 -0.014130 0.040468 32 -0.043334 -0.021330 0.012389 33 -0.012519 0.031628 0.019271 34 -0.041145 0.060269 -0.016537 35 0.070922 0.052370 0.021415 36 -0.044137 0.006619 0.018611 37 -0.024140 0.029464 0.017690 38 0.004964 0.063797 -0.006076 39 0.000589 0.064972 0.024191 40 0.028179 -0.019512 0.024495 41 0.016342 -0.022606 -0.001365 42 0.013307 -0.012719 0.016549 43 -0.031367 -0.018186 -0.044922 44 -0.033770 0.003330 -0.001815 45 0.042924 0.005453 -0.001788 46 -0.013094 0.037336 -0.004830 47 0.017009 0.061107 -0.018656 48 -0.081406 0.024369 0.020415 49 -0.072779 -0.074875 0.937441 50 -0.025354 -0.017067 0.276190 51 0.025458 -0.008717 0.272119 52 0.077394 -0.073723 0.954817 53 0.029225 -0.061753 0.412744 54 -0.035123 -0.070856 0.407216 55 -0.043951 0.092534 0.553607 56 0.015407 0.037176 0.193721 57 0.089352 0.082744 0.593752 58 -0.077920 0.079218 0.571110 59 -0.024895 0.038376 0.195417 60 0.038502 0.089615 0.494205 61 0.037696 0.039663 -0.003069 62 0.069575 -0.085083 -0.088965 63 0.028205 0.013769 -0.047424 64 -0.009702 0.004857 -0.056615 65 -0.065290 -0.079069 -0.097325 66 -0.043111 0.032775 -0.014921 67 -0.019526 0.003503 -0.207028 68 -0.087535 0.033909 -0.262772 69 -0.067541 -0.014952 -0.178700 70 0.065002 0.001523 -0.183718 71 0.090405 0.019408 -0.255775 72 0.024811 0.018217 -0.205379 73 -0.008011 0.006328 0.038155 74 -0.009345 0.010497 0.026189 75 0.001246 0.006611 0.063211 76 0.002508 0.007400 0.068888 77 0.011114 0.009157 0.021536 78 0.012185 0.004274 0.040144 79 0.006789 0.001177 0.092441 80 0.014905 -0.003585 0.061359 81 0.008299 0.005839 0.049001 82 -0.006561 0.003681 0.051326 83 -0.013245 -0.000244 0.060569 84 -0.006255 -0.003945 0.097192 85 0.003938 0.040135 0.059828 86 -0.003463 0.042663 0.058866 87 -0.014282 0.035240 0.047948 88 -0.011747 0.044941 0.049191 89 0.008299 0.042312 0.054387 90 0.012124 0.032007 0.047399 91 -0.012948 -0.016870 -0.134836 92 -0.005470 -0.020264 -0.132017 93 0.004494 -0.016677 -0.128855 94 0.014395 -0.022247 -0.141702 95 0.007569 -0.024568 -0.148503 96 -0.009474 -0.021500 -0.145475 97 0.002948 0.023425 0.172294 98 0.003118 0.019869 0.170824 99 -0.000685 0.022310 0.167304 100 0.000966 0.021233 0.166902 101 -0.001707 0.020253 0.170817 102 -0.002391 0.022476 0.172910 103 0.000703 -0.019231 0.025222 104 -0.000632 -0.019979 0.028112 105 -0.002560 -0.018366 0.029512 106 0.000473 -0.018538 0.028416 107 0.002215 -0.018288 0.028530 108 0.001395 -0.018517 0.026046 109 0.000409 -0.167449 -0.175426 110 -0.000298 -0.166182 -0.176256 111 -0.002180 -0.168477 -0.173193 112 -0.001899 -0.165632 -0.174308 113 0.000686 -0.166064 -0.174840 114 0.001292 -0.168264 -0.173624 115 -0.001436 0.067896 -0.204430 116 -0.000115 0.068336 -0.203892 117 0.001805 0.068229 -0.204529 118 0.000477 0.067018 -0.207850 119 -0.000674 0.065844 -0.208113 120 -0.002226 0.068563 -0.204971 121 -0.000271 0.066651 -0.341292 122 -0.000042 0.066564 -0.338866 123 -0.000452 0.067273 -0.336423 124 -0.000365 0.067557 -0.335888 125 0.000611 0.066160 -0.349527 126 0.000663 0.064951 -0.350904 127 -0.000020 -0.029772 -0.204751 128 0.000017 -0.030169 -0.207248 129 -0.000032 -0.030765 -0.209771 130 -0.000111 -0.030737 -0.209441 131 0.000069 -0.028753 -0.196436 132 0.000027 -0.028702 -0.195725 133 -0.011595 0.027733 -0.037216 134 -0.008061 -0.097092 0.016724 ---------------------------------------- Tot 0.195792 0.349566 0.119012 ---------------------------------------- Max 0.954817 Res 0.123883 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.108296 constrained Stress-tensor-Voigt (kbar): -17.86 -18.34 -7.74 -0.02 -0.72 -0.07 (Free)E + p*V (eV/cell) -118041.8067 Target enthalpy (eV/cell) -118090.2678 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.755 1.812 -0.019 1.737 1.744 1.733 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.753 1.811 -0.018 1.735 1.745 1.729 -0.095 -0.084 -0.098 0.006 0.005 0.003 0.006 0.008 3 6.783 1.859 -0.036 1.668 1.868 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.782 1.859 -0.035 1.666 1.869 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.763 1.808 -0.019 1.722 1.748 1.756 -0.100 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.766 1.881 -0.042 1.671 1.796 1.706 -0.073 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.791 1.842 -0.030 1.693 1.924 1.639 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.767 1.817 -0.022 1.739 1.746 1.741 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.768 1.817 -0.022 1.742 1.745 1.743 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.691 1.927 1.640 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.768 1.881 -0.042 1.673 1.795 1.708 -0.074 -0.125 -0.083 0.005 0.007 0.008 0.008 0.006 12 6.759 1.807 -0.018 1.720 1.744 1.755 -0.099 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.762 1.717 1.756 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.818 1.858 -0.044 1.778 1.733 1.773 -0.108 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.040 1.758 1.741 1.747 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.792 1.858 -0.040 1.758 1.741 1.746 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.818 1.858 -0.044 1.778 1.732 1.773 -0.108 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.784 1.858 -0.038 1.763 1.715 1.757 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.817 1.860 -0.045 1.775 1.730 1.776 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.818 1.860 -0.045 1.776 1.729 1.777 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.787 1.861 -0.040 1.736 1.754 1.742 -0.096 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.822 1.860 -0.045 1.771 1.738 1.779 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.007 0.007 35 6.822 1.860 -0.045 1.772 1.739 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.007 0.007 36 6.791 1.860 -0.040 1.739 1.757 1.743 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.829 1.854 -0.042 1.774 1.756 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.829 1.854 -0.043 1.774 1.755 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.823 1.855 -0.042 1.765 1.756 1.770 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.174 0.390 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.169 0.304 0.297 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 15 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.220 17 11.168 0.302 0.298 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 18 11.173 0.390 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.223 19 11.174 0.304 0.304 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 20 11.175 0.307 0.302 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.234 0.219 21 11.208 0.356 0.235 1.972 1.980 1.974 1.982 1.973 0.006 0.005 0.006 0.003 0.006 0.241 0.234 0.234 22 11.165 0.319 0.287 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.005 0.209 0.231 0.218 23 11.165 0.318 0.289 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.209 0.232 0.217 24 11.208 0.351 0.238 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.234 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.227 0.232 38 11.183 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.183 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 40 11.236 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.191 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.229 43 11.187 0.371 0.215 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.192 0.344 0.237 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.235 45 11.194 0.344 0.237 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.236 46 11.188 0.371 0.215 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.216 0.387 0.214 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 48 11.213 0.384 0.215 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.233 61 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.176 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.228 68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.233 0.230 72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.070 0.503 0.035 0.207 0.245 0.208 0.114 0.072 0.113 0.144 0.110 0.067 0.108 0.144 134 2.072 0.503 0.035 0.206 0.245 0.206 0.114 0.072 0.115 0.145 0.110 0.067 0.109 0.145 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 23. Mean atomic displacement = 0.0085 * Maximum dynamic memory allocated = 375 MB siesta: ============================== Begin CG move = 62 ============================== outcoor: Atomic coordinates (fractional): 0.46437453 0.42274176 0.38163094 1 1 O 0.50294961 0.92274832 0.38150033 1 2 O 0.99099946 0.17259187 0.38114556 1 3 O 0.97572086 0.67235389 0.38079857 1 4 O 0.64599194 0.14999981 0.38018079 1 5 O 0.65095581 0.66447242 0.38246679 1 6 O 0.81366761 0.41241002 0.38062397 1 7 O 0.79909530 0.93179932 0.38128478 1 8 O 0.16879189 0.43083022 0.38140076 1 9 O 0.15406810 0.91199132 0.38074850 1 10 O 0.31794107 0.16475264 0.38272523 1 11 O 0.32050213 0.64969513 0.38057035 1 12 O 0.64929326 0.32898134 0.37150614 2 13 Zn 0.66189241 0.80947902 0.36241988 2 14 Zn 0.98427717 0.33771146 0.36994164 2 15 Zn 0.98378332 0.83753474 0.36987990 2 16 Zn 0.30685796 0.30952852 0.36254939 2 17 Zn 0.31861112 0.82880726 0.37137513 2 18 Zn 0.45335367 0.08792873 0.36105869 2 19 Zn 0.51565374 0.58724497 0.36101825 2 20 Zn 0.15080997 0.07877530 0.37139303 2 21 Zn 0.12073828 0.59821174 0.36157045 2 22 Zn 0.84785301 0.09813840 0.36145879 2 23 Zn 0.81728678 0.57850715 0.37008607 2 24 Zn 0.64650950 0.33065389 0.32742033 1 25 O 0.65305089 0.83045661 0.32216569 1 26 O 0.98861334 0.33418982 0.32589452 1 27 O 0.98007347 0.83474003 0.32585787 1 28 O 0.31540149 0.33041938 0.32227313 1 29 O 0.32230928 0.83009296 0.32741179 1 30 O 0.48269158 0.08292838 0.32110255 1 31 O 0.48624318 0.58294221 0.32104317 1 32 O 0.15151567 0.08040957 0.32515889 1 33 O 0.15066848 0.58790557 0.32154264 1 34 O 0.81858744 0.08811373 0.32146230 1 35 O 0.81849426 0.58059569 0.32460600 1 36 O 0.81737080 0.41225106 0.31125144 2 37 Zn 0.81980477 0.92029805 0.30896376 2 38 Zn 0.14856272 0.42001878 0.30895569 2 39 Zn 0.15149695 0.91253583 0.31133122 2 40 Zn 0.48587063 0.41190274 0.30915766 2 41 Zn 0.48249672 0.91195621 0.30914932 2 42 Zn 0.65029117 0.17193341 0.30838754 2 43 Zn 0.66067232 0.66219166 0.30723021 2 44 Zn 0.30808207 0.16204636 0.30728928 2 45 Zn 0.31858999 0.67165213 0.30814676 2 46 Zn 0.99433524 0.17100076 0.30891047 2 47 Zn 0.97603066 0.67139913 0.30877938 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31875310 0.50316997 0.39196669 4 133 Al 0.64860636 0.00349515 0.39166726 4 134 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 -4.6695 D Electric field for dipole correction = 0.000000 0.000000 0.001291 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2724 -118090.3186 -118090.3186 0.0243 -4.2330 Dipole moment in unit cell = 0.0000 -0.0000 -4.3540 D Electric field for dipole correction = 0.000000 0.000000 0.001203 Ry/Bohr/e siesta: 2 -118090.2758 -118090.2724 -118090.2724 0.0052 -4.2292 Dipole moment in unit cell = 0.0000 -0.0000 -4.4400 D Electric field for dipole correction = 0.000000 0.000000 0.001227 Ry/Bohr/e siesta: 3 -118090.2738 -118090.2841 -118090.2841 0.0060 -4.2310 Dipole moment in unit cell = 0.0000 -0.0000 -4.6267 D Electric field for dipole correction = 0.000000 0.000000 0.001279 Ry/Bohr/e siesta: 4 -118090.2718 -118090.2740 -118090.2740 0.0015 -4.2263 Dipole moment in unit cell = 0.0000 -0.0000 -4.6279 D Electric field for dipole correction = 0.000000 0.000000 0.001279 Ry/Bohr/e siesta: 5 -118090.2718 -118090.2739 -118090.2739 0.0014 -4.2265 Dipole moment in unit cell = 0.0000 -0.0000 -4.6025 D Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e siesta: 6 -118090.2718 -118090.2719 -118090.2719 0.0006 -4.2336 Dipole moment in unit cell = 0.0000 -0.0000 -4.6016 D Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e siesta: 7 -118090.2719 -118090.2718 -118090.2718 0.0004 -4.2331 Dipole moment in unit cell = 0.0000 -0.0000 -4.6011 D Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e siesta: E_KS(eV) = -118090.2718 siesta: Atomic forces (eV/Ang): 1 0.017344 0.015318 -0.022059 2 0.075605 -0.007671 -0.015336 3 0.032853 0.000354 0.037183 4 -0.004940 0.008016 0.023668 5 0.003511 -0.025103 0.064188 6 0.003977 0.035916 -0.006332 7 0.016330 0.000431 -0.010728 8 0.028807 -0.040790 -0.031644 9 -0.014607 0.023331 -0.014279 10 0.009629 -0.046557 0.014618 11 0.038943 0.033853 -0.021611 12 0.032948 0.012146 -0.022990 13 0.008596 -0.020152 -0.013744 14 -0.016135 0.017358 -0.078498 15 0.016782 -0.018995 0.006600 16 0.032284 0.012552 0.013043 17 -0.020758 -0.013623 -0.045223 18 0.037569 -0.001202 0.026884 19 -0.014643 -0.043922 -0.033014 20 -0.180292 0.010311 0.015977 21 0.027093 -0.016803 0.065473 22 0.017443 0.017385 0.022210 23 0.008199 0.026541 0.050664 24 0.008047 0.001858 -0.008303 25 -0.012750 0.007085 0.017299 26 0.022424 0.006428 -0.036032 27 0.019705 0.113270 -0.000458 28 -0.035051 0.078579 -0.009440 29 0.000259 0.006425 -0.052388 30 -0.001938 0.013450 0.002421 31 0.027592 -0.014676 0.004468 32 -0.029500 -0.017313 0.029531 33 -0.022077 0.026624 0.022198 34 -0.065003 0.078921 -0.005424 35 0.060787 0.088430 0.000989 36 -0.052500 0.014456 0.047338 37 -0.020098 0.006238 0.028054 38 0.000605 -0.126193 0.006717 39 0.025007 -0.091218 0.031407 40 0.027232 0.009710 0.027540 41 0.005060 -0.013092 0.010903 42 0.008903 -0.006462 0.025362 43 -0.014199 -0.020945 -0.046043 44 -0.052274 0.004642 -0.001503 45 0.031491 0.015570 0.007363 46 -0.001720 0.023002 -0.016462 47 0.006196 0.042168 -0.011642 48 -0.103814 0.036152 0.012969 49 -0.071367 -0.074067 0.931927 50 -0.024656 -0.004416 0.262975 51 0.021218 0.005786 0.272339 52 0.075188 -0.074811 0.949106 53 0.030845 -0.060584 0.404615 54 -0.034584 -0.070651 0.402649 55 -0.042907 0.091858 0.579718 56 0.015037 0.036857 0.183519 57 0.087207 0.080185 0.589269 58 -0.074293 0.075737 0.566565 59 -0.021387 0.036484 0.191289 60 0.038673 0.086074 0.496332 61 0.035776 0.045623 -0.011159 62 0.068101 -0.084379 -0.090130 63 0.028083 0.016822 -0.046499 64 -0.008591 0.004526 -0.056516 65 -0.062971 -0.079520 -0.095846 66 -0.041575 0.033994 -0.025303 67 -0.021294 0.000933 -0.199835 68 -0.089598 0.035429 -0.262151 69 -0.065159 -0.016276 -0.177181 70 0.066655 0.002877 -0.181449 71 0.089396 0.016413 -0.255945 72 0.025357 0.016659 -0.202177 73 -0.007710 0.006486 0.037547 74 -0.008931 0.010336 0.027056 75 0.001455 0.006017 0.062402 76 0.002517 0.007519 0.069100 77 0.010689 0.008924 0.020828 78 0.012005 0.005145 0.040027 79 0.006377 0.001726 0.092602 80 0.015116 -0.003943 0.061599 81 0.008308 0.006150 0.049699 82 -0.007363 0.003353 0.052306 83 -0.012898 0.000337 0.060493 84 -0.005738 -0.003912 0.098269 85 0.003949 0.039624 0.059755 86 -0.003040 0.042483 0.058264 87 -0.014237 0.034869 0.048417 88 -0.011894 0.044853 0.048923 89 0.008240 0.042012 0.054879 90 0.011835 0.031832 0.047202 91 -0.012751 -0.016795 -0.134883 92 -0.005212 -0.019689 -0.131772 93 0.004285 -0.016991 -0.129108 94 0.014424 -0.021629 -0.142007 95 0.007591 -0.024679 -0.148464 96 -0.009748 -0.020877 -0.145511 97 0.002964 0.023494 0.172223 98 0.003167 0.019882 0.170907 99 -0.000695 0.022373 0.167262 100 0.000877 0.021248 0.167110 101 -0.001715 0.020310 0.170735 102 -0.002356 0.022498 0.173225 103 0.000748 -0.019118 0.025495 104 -0.000637 -0.020072 0.028307 105 -0.002557 -0.018283 0.029670 106 0.000527 -0.018680 0.028571 107 0.002154 -0.018234 0.028663 108 0.001331 -0.018645 0.026246 109 0.000410 -0.167361 -0.175359 110 -0.000381 -0.166192 -0.176337 111 -0.002165 -0.168388 -0.173145 112 -0.001848 -0.165638 -0.174351 113 0.000668 -0.165956 -0.174775 114 0.001323 -0.168255 -0.173776 115 -0.001395 0.067771 -0.204513 116 -0.000099 0.068353 -0.204005 117 0.001770 0.068085 -0.204571 118 0.000453 0.067071 -0.207979 119 -0.000679 0.065734 -0.208160 120 -0.002218 0.068550 -0.205024 121 -0.000276 0.066680 -0.341281 122 -0.000021 0.066564 -0.338818 123 -0.000451 0.067316 -0.336396 124 -0.000377 0.067532 -0.335828 125 0.000614 0.066175 -0.349516 126 0.000636 0.064945 -0.350830 127 -0.000020 -0.029771 -0.204795 128 0.000021 -0.030175 -0.207287 129 -0.000033 -0.030763 -0.209815 130 -0.000114 -0.030741 -0.209478 131 0.000070 -0.028754 -0.196478 132 0.000026 -0.028707 -0.195766 133 0.025836 -0.013522 -0.030076 134 -0.011324 -0.032055 0.031809 ---------------------------------------- Tot 0.033581 0.141776 0.127508 ---------------------------------------- Max 0.949106 Res 0.124122 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.180292 constrained Stress-tensor-Voigt (kbar): -17.92 -18.44 -7.81 -0.03 -0.77 -0.08 (Free)E + p*V (eV/cell) -118041.5630 Target enthalpy (eV/cell) -118090.2718 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.756 1.812 -0.019 1.736 1.745 1.732 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.754 1.811 -0.018 1.735 1.745 1.730 -0.095 -0.084 -0.098 0.006 0.005 0.003 0.006 0.008 3 6.783 1.858 -0.036 1.668 1.869 1.687 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.782 1.859 -0.036 1.666 1.869 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.763 1.808 -0.019 1.721 1.748 1.756 -0.100 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.765 1.882 -0.042 1.671 1.792 1.708 -0.073 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.791 1.842 -0.030 1.693 1.924 1.639 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.769 1.817 -0.022 1.740 1.746 1.743 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.768 1.817 -0.022 1.741 1.746 1.743 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.793 1.841 -0.030 1.691 1.928 1.641 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.768 1.881 -0.042 1.674 1.795 1.708 -0.074 -0.125 -0.083 0.005 0.007 0.008 0.008 0.006 12 6.760 1.807 -0.018 1.721 1.746 1.754 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.763 1.718 1.756 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.817 1.858 -0.044 1.777 1.732 1.774 -0.108 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.039 1.756 1.741 1.748 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.792 1.858 -0.039 1.757 1.741 1.747 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.816 1.858 -0.044 1.777 1.731 1.773 -0.108 -0.099 -0.106 0.006 0.007 0.006 0.008 0.007 30 6.785 1.858 -0.038 1.764 1.716 1.757 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.818 1.860 -0.045 1.775 1.730 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.817 1.860 -0.045 1.776 1.729 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.785 1.861 -0.040 1.735 1.754 1.740 -0.095 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.824 1.860 -0.046 1.771 1.740 1.780 -0.106 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.825 1.860 -0.046 1.772 1.740 1.780 -0.106 -0.101 -0.110 0.007 0.008 0.006 0.008 0.007 36 6.791 1.860 -0.040 1.739 1.758 1.743 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.760 1.750 1.757 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.829 1.854 -0.043 1.774 1.755 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.822 1.855 -0.042 1.765 1.756 1.770 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.764 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -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 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.173 0.389 0.196 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.169 0.304 0.298 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 15 11.191 0.368 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.220 16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.220 17 11.168 0.303 0.298 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 18 11.173 0.389 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.223 19 11.173 0.302 0.305 1.973 1.976 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 20 11.177 0.307 0.303 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 21 11.207 0.357 0.235 1.972 1.981 1.973 1.983 1.973 0.006 0.005 0.006 0.003 0.006 0.240 0.233 0.234 22 11.165 0.317 0.289 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.006 0.209 0.231 0.218 23 11.164 0.317 0.289 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.006 0.209 0.231 0.217 24 11.209 0.350 0.238 1.973 1.979 1.975 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.234 0.439 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.227 0.232 38 11.182 0.356 0.224 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.183 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 40 11.236 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.191 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 43 11.187 0.372 0.215 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.192 0.343 0.237 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.235 45 11.195 0.345 0.237 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.236 46 11.186 0.369 0.216 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.215 0.386 0.214 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.233 48 11.212 0.384 0.215 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.233 61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 62 11.176 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.228 68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.233 0.230 72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.070 0.502 0.035 0.207 0.245 0.207 0.114 0.072 0.114 0.145 0.111 0.067 0.108 0.144 134 2.071 0.502 0.035 0.206 0.245 0.205 0.114 0.072 0.115 0.145 0.110 0.067 0.109 0.145 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 376 MB siesta: ============================== Begin CG move = 63 ============================== outcoor: Atomic coordinates (fractional): 0.46429637 0.42275250 0.38166815 1 1 O 0.50303268 0.92278452 0.38153576 1 2 O 0.99107207 0.17256986 0.38113012 1 3 O 0.97571469 0.67233593 0.38079786 1 4 O 0.64622589 0.15001611 0.38021204 1 5 O 0.65073065 0.66431356 0.38244180 1 6 O 0.81365793 0.41243269 0.38061622 1 7 O 0.79921409 0.93167766 0.38130397 1 8 O 0.16871436 0.43084447 0.38141157 1 9 O 0.15412685 0.91201504 0.38074414 1 10 O 0.31796949 0.16475645 0.38272100 1 11 O 0.32034531 0.64971444 0.38063907 1 12 O 0.64926727 0.32893953 0.37151190 2 13 Zn 0.66196145 0.80945423 0.36245917 2 14 Zn 0.98429989 0.33768260 0.36995116 2 15 Zn 0.98384782 0.83755774 0.36989747 2 16 Zn 0.30690899 0.30955851 0.36258039 2 17 Zn 0.31870050 0.82882467 0.37139930 2 18 Zn 0.45340702 0.08790607 0.36107430 2 19 Zn 0.51510574 0.58729126 0.36102765 2 20 Zn 0.15081080 0.07879159 0.37129396 2 21 Zn 0.12072637 0.59812835 0.36155287 2 22 Zn 0.84788069 0.09817894 0.36145140 2 23 Zn 0.81722482 0.57851583 0.37009377 2 24 Zn 0.64647992 0.33052969 0.32741432 1 25 O 0.65290711 0.83037627 0.32219027 1 26 O 0.98850378 0.33418782 0.32590274 1 27 O 0.98020781 0.83465873 0.32587346 1 28 O 0.31551732 0.33032587 0.32229707 1 29 O 0.32235475 0.83010087 0.32743179 1 30 O 0.48265336 0.08292906 0.32109818 1 31 O 0.48618757 0.58293341 0.32104659 1 32 O 0.15146767 0.08041854 0.32514665 1 33 O 0.15060907 0.58766645 0.32152590 1 34 O 0.81853885 0.08788653 0.32144406 1 35 O 0.81842390 0.58061206 0.32462769 1 36 O 0.81733315 0.41224024 0.31126111 2 37 Zn 0.81979475 0.91974327 0.30897490 2 38 Zn 0.14863128 0.41947847 0.30895460 2 39 Zn 0.15152766 0.91254871 0.31133104 2 40 Zn 0.48587845 0.41191523 0.30916352 2 41 Zn 0.48247475 0.91196659 0.30915409 2 42 Zn 0.65033973 0.17187446 0.30836248 2 43 Zn 0.66060946 0.66216558 0.30723601 2 44 Zn 0.30809245 0.16204247 0.30728968 2 45 Zn 0.31851738 0.67161422 0.30814447 2 46 Zn 0.99420838 0.17093247 0.30891514 2 47 Zn 0.97601004 0.67133761 0.30878532 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31866622 0.50311086 0.39202282 4 133 Al 0.64875888 0.00354433 0.39169236 4 134 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 -4.5758 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2725 -118090.2581 -118090.2581 0.0202 -4.2304 Dipole moment in unit cell = 0.0000 -0.0000 -4.6856 D Electric field for dipole correction = 0.000000 0.000000 0.001295 Ry/Bohr/e siesta: 2 -118090.2718 -118090.2715 -118090.2715 0.0017 -4.2261 Dipole moment in unit cell = 0.0000 -0.0000 -4.6666 D Electric field for dipole correction = 0.000000 0.000000 0.001290 Ry/Bohr/e siesta: 3 -118090.2720 -118090.2697 -118090.2697 0.0029 -4.2332 Dipole moment in unit cell = 0.0000 -0.0000 -4.5928 D Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e siesta: 4 -118090.2722 -118090.2718 -118090.2718 0.0005 -4.2330 Dipole moment in unit cell = 0.0000 -0.0000 -4.5933 D Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e siesta: 5 -118090.2723 -118090.2720 -118090.2720 0.0004 -4.2330 Dipole moment in unit cell = 0.0000 -0.0000 -4.6003 D Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e siesta: E_KS(eV) = -118090.2721 siesta: Atomic forces (eV/Ang): 1 0.019721 0.010707 -0.022092 2 0.079947 -0.000651 -0.014244 3 0.034276 -0.002126 0.037557 4 0.000246 0.006908 0.018897 5 0.002840 -0.020877 0.055828 6 0.007349 0.037194 -0.004831 7 0.014817 -0.011722 -0.010835 8 0.016720 -0.026136 -0.028979 9 -0.010234 0.019737 -0.012073 10 0.012143 -0.035578 0.012564 11 0.030227 0.022404 -0.020371 12 0.030373 0.002702 -0.027634 13 0.013751 -0.006494 -0.015652 14 -0.017867 0.016968 -0.063200 15 0.008629 -0.008517 0.006679 16 0.029714 0.002935 0.011601 17 -0.024446 -0.008119 -0.043497 18 0.025813 -0.006030 0.002407 19 -0.013491 -0.039996 -0.042409 20 -0.117335 0.010079 0.016916 21 0.040695 -0.019946 0.090969 22 0.013284 0.028058 0.028844 23 0.001629 0.017323 0.039947 24 0.008053 0.005325 -0.009900 25 -0.013585 0.012880 0.018973 26 0.025094 0.005503 -0.032666 27 0.018749 0.098256 -0.001990 28 -0.031586 0.074071 -0.013105 29 0.001272 0.007056 -0.050055 30 -0.006284 0.006544 -0.001394 31 0.031694 -0.014543 0.015389 32 -0.033719 -0.017703 0.023442 33 -0.020154 0.028301 0.022029 34 -0.057926 0.072713 -0.009519 35 0.063677 0.077628 0.007188 36 -0.050168 0.012646 0.038873 37 -0.021917 0.012776 0.026345 38 0.001464 -0.054240 0.004292 39 0.020040 -0.018339 0.030059 40 0.027187 0.001481 0.026813 41 0.008403 -0.016616 0.007497 42 0.009078 -0.006803 0.023370 43 -0.018604 -0.023842 -0.040742 44 -0.048243 0.004751 -0.002762 45 0.034600 0.012511 0.004483 46 -0.007488 0.027883 -0.012606 47 0.011255 0.044044 -0.010333 48 -0.097960 0.033438 0.015616 49 -0.071536 -0.074233 0.933304 50 -0.024725 -0.007830 0.266830 51 0.022458 0.002227 0.272270 52 0.075471 -0.074794 0.951020 53 0.030084 -0.060825 0.406757 54 -0.034608 -0.071192 0.403765 55 -0.043179 0.092101 0.572375 56 0.015329 0.037232 0.186326 57 0.088225 0.080832 0.590804 58 -0.075487 0.077038 0.568290 59 -0.022777 0.037243 0.192143 60 0.038615 0.087093 0.496393 61 0.036277 0.043936 -0.009092 62 0.068521 -0.084705 -0.089759 63 0.028109 0.015981 -0.046787 64 -0.008946 0.004529 -0.056606 65 -0.063579 -0.079383 -0.096374 66 -0.042013 0.033566 -0.022658 67 -0.020636 0.001503 -0.201840 68 -0.089012 0.035141 -0.262390 69 -0.065949 -0.016095 -0.177610 70 0.066243 0.002469 -0.182208 71 0.089678 0.017276 -0.255898 72 0.025116 0.017218 -0.203030 73 -0.007773 0.006413 0.037553 74 -0.009133 0.010600 0.026903 75 0.001318 0.006206 0.062557 76 0.002605 0.007523 0.069047 77 0.010880 0.009140 0.021016 78 0.012075 0.004887 0.039938 79 0.006393 0.001504 0.092655 80 0.015049 -0.003883 0.061539 81 0.008391 0.005993 0.049516 82 -0.007202 0.003315 0.052136 83 -0.013000 0.000202 0.060468 84 -0.005811 -0.004124 0.098082 85 0.003918 0.039763 0.059713 86 -0.003135 0.042518 0.058313 87 -0.014226 0.034977 0.048185 88 -0.011855 0.044888 0.048939 89 0.008261 0.042097 0.054747 90 0.011906 0.031865 0.047090 91 -0.012810 -0.016787 -0.134859 92 -0.005293 -0.019851 -0.131830 93 0.004359 -0.016914 -0.129020 94 0.014429 -0.021759 -0.141924 95 0.007576 -0.024666 -0.148460 96 -0.009673 -0.021050 -0.145481 97 0.002950 0.023447 0.172276 98 0.003143 0.019863 0.170895 99 -0.000684 0.022339 0.167290 100 0.000892 0.021229 0.167070 101 -0.001717 0.020269 0.170771 102 -0.002353 0.022489 0.173170 103 0.000714 -0.019127 0.025410 104 -0.000629 -0.020033 0.028276 105 -0.002550 -0.018270 0.029642 106 0.000514 -0.018605 0.028549 107 0.002181 -0.018235 0.028643 108 0.001353 -0.018574 0.026188 109 0.000413 -0.167412 -0.175338 110 -0.000363 -0.166222 -0.176271 111 -0.002174 -0.168446 -0.173115 112 -0.001865 -0.165669 -0.174301 113 0.000674 -0.166012 -0.174757 114 0.001318 -0.168295 -0.173688 115 -0.001409 0.067821 -0.204449 116 -0.000101 0.068368 -0.203932 117 0.001783 0.068141 -0.204520 118 0.000459 0.067079 -0.207907 119 -0.000675 0.065782 -0.208106 120 -0.002225 0.068572 -0.204973 121 -0.000271 0.066589 -0.341772 122 -0.000037 0.066483 -0.339332 123 -0.000447 0.067216 -0.336894 124 -0.000374 0.067452 -0.336340 125 0.000616 0.066085 -0.350015 126 0.000651 0.064858 -0.351355 127 -0.000020 -0.029686 -0.204170 128 0.000021 -0.030089 -0.206659 129 -0.000033 -0.030678 -0.209189 130 -0.000114 -0.030656 -0.208850 131 0.000070 -0.028669 -0.195853 132 0.000026 -0.028622 -0.195137 133 0.014667 -0.001613 -0.031489 134 -0.010476 -0.050779 0.027365 ---------------------------------------- Tot 0.084588 0.242116 0.115669 ---------------------------------------- Max 0.951020 Res 0.123691 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.117335 constrained Stress-tensor-Voigt (kbar): -17.90 -18.41 -7.78 -0.03 -0.76 -0.08 (Free)E + p*V (eV/cell) -118041.6517 Target enthalpy (eV/cell) -118090.2721 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.755 1.812 -0.019 1.737 1.744 1.732 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.754 1.811 -0.018 1.735 1.745 1.730 -0.095 -0.084 -0.098 0.006 0.005 0.003 0.006 0.008 3 6.783 1.859 -0.036 1.668 1.869 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.782 1.859 -0.036 1.666 1.869 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.763 1.808 -0.019 1.721 1.748 1.756 -0.100 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.766 1.882 -0.042 1.671 1.793 1.707 -0.073 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.791 1.842 -0.030 1.693 1.924 1.639 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.768 1.817 -0.022 1.740 1.746 1.742 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.768 1.817 -0.022 1.741 1.746 1.743 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.793 1.841 -0.030 1.691 1.928 1.641 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 11 6.768 1.881 -0.042 1.673 1.795 1.708 -0.074 -0.125 -0.083 0.005 0.007 0.008 0.008 0.006 12 6.760 1.807 -0.018 1.721 1.745 1.754 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.763 1.718 1.756 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.817 1.858 -0.044 1.777 1.732 1.773 -0.108 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.039 1.757 1.741 1.747 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.792 1.858 -0.039 1.757 1.741 1.747 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.817 1.858 -0.044 1.778 1.731 1.773 -0.108 -0.099 -0.106 0.006 0.007 0.006 0.008 0.007 30 6.785 1.858 -0.038 1.763 1.716 1.757 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.818 1.860 -0.045 1.775 1.730 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.817 1.860 -0.045 1.776 1.729 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.786 1.861 -0.040 1.735 1.754 1.740 -0.096 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.824 1.860 -0.046 1.772 1.739 1.780 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.824 1.860 -0.046 1.772 1.740 1.779 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 36 6.791 1.860 -0.040 1.739 1.758 1.743 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.760 1.750 1.757 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.829 1.854 -0.043 1.774 1.755 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.823 1.855 -0.042 1.765 1.756 1.770 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.764 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -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 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.173 0.390 0.196 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.169 0.304 0.298 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 15 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.220 17 11.168 0.303 0.298 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 18 11.173 0.389 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.223 19 11.174 0.303 0.305 1.973 1.976 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 20 11.176 0.307 0.303 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 21 11.207 0.357 0.235 1.972 1.981 1.973 1.983 1.973 0.006 0.005 0.006 0.003 0.006 0.240 0.233 0.234 22 11.165 0.318 0.288 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.006 0.209 0.231 0.218 23 11.164 0.317 0.289 1.972 1.979 1.969 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.209 0.231 0.217 24 11.209 0.351 0.238 1.973 1.979 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.234 0.439 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.227 0.232 38 11.182 0.356 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.183 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 40 11.236 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.191 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 43 11.187 0.372 0.215 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.192 0.343 0.237 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.235 0.235 45 11.195 0.344 0.237 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.236 46 11.187 0.370 0.216 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.215 0.386 0.214 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.233 48 11.212 0.384 0.215 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.233 61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.175 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.228 68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.233 0.230 72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.070 0.502 0.035 0.207 0.245 0.207 0.114 0.072 0.114 0.145 0.111 0.067 0.108 0.144 134 2.071 0.502 0.035 0.206 0.245 0.206 0.114 0.072 0.115 0.145 0.110 0.067 0.109 0.145 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 24. Mean atomic displacement = 0.0060 * Maximum dynamic memory allocated = 377 MB siesta: ============================== Begin CG move = 64 ============================== outcoor: Atomic coordinates (fractional): 0.46455195 0.42281416 0.38158628 1 1 O 0.50357608 0.92273537 0.38146888 1 2 O 0.99125946 0.17258211 0.38121039 1 3 O 0.97572428 0.67240637 0.38082955 1 4 O 0.64596062 0.14984999 0.38026459 1 5 O 0.65106739 0.66476943 0.38246471 1 6 O 0.81378954 0.41232277 0.38060810 1 7 O 0.79920279 0.93164472 0.38123307 1 8 O 0.16872720 0.43096497 0.38137856 1 9 O 0.15415256 0.91173695 0.38077000 1 10 O 0.31817862 0.16490847 0.38269298 1 11 O 0.32078382 0.64970955 0.38050935 1 12 O 0.64941036 0.32894561 0.37147928 2 13 Zn 0.66173209 0.80960346 0.36230770 2 14 Zn 0.98434160 0.33765858 0.36995032 2 15 Zn 0.98400836 0.83754994 0.36989474 2 16 Zn 0.30664868 0.30946477 0.36247127 2 17 Zn 0.31879889 0.82876104 0.37137345 2 18 Zn 0.45323233 0.08765422 0.36098590 2 19 Zn 0.51483312 0.58730473 0.36104366 2 20 Zn 0.15113847 0.07863200 0.37156436 2 21 Zn 0.12084834 0.59842734 0.36162157 2 22 Zn 0.84785976 0.09825017 0.36152565 2 23 Zn 0.81736620 0.57854238 0.37006814 2 24 Zn 0.64640663 0.33077278 0.32745266 1 25 O 0.65328693 0.83051373 0.32210672 1 26 O 0.98879019 0.33487758 0.32588937 1 27 O 0.97978720 0.83527701 0.32583289 1 28 O 0.31538489 0.33049042 0.32218595 1 29 O 0.32224798 0.83013690 0.32740488 1 30 O 0.48295644 0.08282649 0.32112866 1 31 O 0.48598373 0.58282042 0.32108061 1 32 O 0.15136401 0.08060545 0.32519766 1 33 O 0.15021439 0.58846966 0.32153100 1 34 O 0.81911303 0.08870943 0.32147825 1 35 O 0.81810536 0.58068035 0.32466437 1 36 O 0.81720251 0.41234293 0.31129216 2 37 Zn 0.81981892 0.92004731 0.30896818 2 38 Zn 0.14870868 0.42001582 0.30900496 2 39 Zn 0.15170942 0.91254321 0.31137499 2 40 Zn 0.48593668 0.41178362 0.30916853 2 41 Zn 0.48257514 0.91190622 0.30918633 2 42 Zn 0.65012964 0.17178031 0.30832691 2 43 Zn 0.66029725 0.66223094 0.30722436 2 44 Zn 0.30835913 0.16213477 0.30729650 2 45 Zn 0.31854635 0.67185596 0.30812674 2 46 Zn 0.99445557 0.17132468 0.30889254 2 47 Zn 0.97524423 0.67164730 0.30880347 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31889171 0.50317240 0.39190232 4 133 Al 0.64848637 0.00312854 0.39170606 4 134 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 -4.5788 D Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2802 -118090.2930 -118090.2930 0.0248 -4.2277 Dipole moment in unit cell = 0.0000 -0.0000 -4.6065 D Electric field for dipole correction = 0.000000 0.000000 0.001273 Ry/Bohr/e siesta: 2 -118090.2812 -118090.2783 -118090.2783 0.0057 -4.2353 Dipole moment in unit cell = 0.0000 -0.0000 -4.5994 D Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e siesta: 3 -118090.2801 -118090.2821 -118090.2821 0.0057 -4.2346 Dipole moment in unit cell = 0.0000 -0.0000 -4.5843 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 4 -118090.2795 -118090.2793 -118090.2793 0.0008 -4.2329 Dipole moment in unit cell = 0.0000 -0.0000 -4.5839 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 5 -118090.2795 -118090.2793 -118090.2793 0.0008 -4.2329 Dipole moment in unit cell = 0.0000 -0.0000 -4.5884 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 6 -118090.2794 -118090.2791 -118090.2791 0.0003 -4.2334 Dipole moment in unit cell = 0.0000 -0.0000 -4.5854 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: E_KS(eV) = -118090.2793 siesta: Atomic forces (eV/Ang): 1 -0.009164 0.005034 -0.018178 2 -0.087186 -0.073269 -0.049240 3 0.034512 0.000819 0.036374 4 -0.002063 0.010635 0.025877 5 0.003186 -0.044266 0.049299 6 -0.053725 -0.003365 -0.071324 7 0.010558 0.020399 -0.008375 8 0.007743 -0.016979 -0.024103 9 0.014190 0.021132 -0.014109 10 0.049423 -0.026213 0.023468 11 0.054676 0.023195 -0.015909 12 0.019172 0.012252 -0.005013 13 0.003199 -0.031833 -0.003378 14 0.026179 -0.038237 -0.061898 15 0.013244 -0.018733 -0.000186 16 -0.036130 0.001564 -0.005145 17 0.004711 0.015819 -0.080911 18 0.024767 0.010473 0.026792 19 0.009862 0.018257 0.039135 20 0.024454 0.068854 0.050899 21 -0.028403 0.010044 0.031805 22 0.000733 -0.015566 -0.040200 23 0.002835 0.010204 0.021073 24 -0.028784 -0.002287 0.009747 25 -0.010872 -0.033001 0.002322 26 -0.016506 0.004473 -0.046003 27 0.004280 0.070486 0.010766 28 0.002767 0.034741 0.015696 29 0.009008 -0.003900 -0.009814 30 0.020340 0.020636 0.024276 31 0.001737 -0.016829 -0.033329 32 -0.026057 -0.001175 0.000793 33 0.027187 0.024205 0.013862 34 -0.044513 0.037104 0.000595 35 0.000111 0.009840 -0.011482 36 -0.054871 0.021464 0.034096 37 -0.003487 -0.018453 0.002587 38 0.004235 0.019994 -0.002691 39 0.014078 -0.014715 -0.004872 40 -0.021149 0.041506 0.005093 41 0.008509 0.023843 -0.007673 42 -0.002963 0.001567 -0.021815 43 0.054999 0.026294 -0.031602 44 -0.015093 -0.025667 0.008487 45 -0.030393 -0.026377 0.005415 46 -0.013566 -0.034221 -0.022417 47 0.015568 0.008428 0.000946 48 -0.027686 0.002369 0.005656 49 -0.076348 -0.073390 0.938937 50 -0.029684 -0.002381 0.262885 51 0.024475 0.006628 0.283220 52 0.079232 -0.075451 0.954975 53 0.033884 -0.061402 0.408636 54 -0.034165 -0.070265 0.419498 55 -0.047748 0.091011 0.570539 56 0.012352 0.037055 0.186022 57 0.088297 0.084582 0.580273 58 -0.083583 0.079986 0.572937 59 -0.015474 0.033699 0.197333 60 0.043761 0.088978 0.492925 61 0.042679 0.042823 -0.009240 62 0.072353 -0.086898 -0.091415 63 0.024092 0.013534 -0.053031 64 -0.010991 0.001778 -0.059032 65 -0.065472 -0.082040 -0.092720 66 -0.045546 0.029878 -0.017976 67 -0.026507 0.005476 -0.198460 68 -0.093178 0.037677 -0.263585 69 -0.062356 -0.013100 -0.174068 70 0.069766 0.002840 -0.179465 71 0.091521 0.022833 -0.257674 72 0.026839 0.019330 -0.204126 73 -0.008884 0.006911 0.038531 74 -0.010190 0.010700 0.026658 75 0.002091 0.006188 0.063905 76 0.002907 0.007737 0.069892 77 0.011355 0.009279 0.020312 78 0.012437 0.006034 0.038895 79 0.007354 0.001070 0.091813 80 0.016007 -0.003895 0.061190 81 0.007717 0.005945 0.047871 82 -0.007784 0.003751 0.051072 83 -0.013268 -0.000699 0.061299 84 -0.006070 -0.004126 0.098980 85 0.004505 0.040424 0.060160 86 -0.002768 0.042515 0.059020 87 -0.015018 0.035383 0.048146 88 -0.012585 0.044828 0.048842 89 0.008465 0.042284 0.053596 90 0.012283 0.031546 0.046622 91 -0.013151 -0.016812 -0.133926 92 -0.005523 -0.019827 -0.131336 93 0.005211 -0.016949 -0.128815 94 0.015120 -0.022108 -0.142009 95 0.007053 -0.024892 -0.148568 96 -0.010140 -0.021410 -0.145881 97 0.003140 0.023359 0.172196 98 0.003342 0.019890 0.170779 99 -0.000825 0.022222 0.167115 100 0.000792 0.021269 0.166821 101 -0.001767 0.020246 0.170974 102 -0.002461 0.022574 0.173258 103 0.000552 -0.019165 0.025307 104 -0.000793 -0.020000 0.028349 105 -0.002448 -0.018312 0.029682 106 0.000620 -0.018596 0.028678 107 0.002235 -0.018270 0.028376 108 0.001401 -0.018601 0.026054 109 0.000306 -0.167307 -0.175478 110 -0.000449 -0.166153 -0.176345 111 -0.002216 -0.168410 -0.173101 112 -0.001917 -0.165677 -0.174234 113 0.000822 -0.165912 -0.174864 114 0.001455 -0.168275 -0.173689 115 -0.001338 0.067846 -0.204357 116 -0.000010 0.068247 -0.203885 117 0.001839 0.068208 -0.204624 118 0.000491 0.066995 -0.208030 119 -0.000806 0.065806 -0.208091 120 -0.002344 0.068478 -0.204980 121 -0.000253 0.066686 -0.341102 122 -0.000016 0.066618 -0.338665 123 -0.000502 0.067303 -0.336241 124 -0.000413 0.067609 -0.335695 125 0.000625 0.066178 -0.349385 126 0.000677 0.064996 -0.350741 127 -0.000017 -0.029792 -0.204961 128 0.000022 -0.030191 -0.207455 129 -0.000036 -0.030789 -0.209980 130 -0.000117 -0.030761 -0.209646 131 0.000070 -0.028784 -0.196645 132 0.000028 -0.028732 -0.195934 133 0.000633 -0.052083 -0.000358 134 0.125502 0.067406 0.026167 ---------------------------------------- Tot 0.104799 0.083728 -0.065676 ---------------------------------------- Max 0.954975 Res 0.123892 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.125502 constrained Stress-tensor-Voigt (kbar): -18.00 -18.36 -7.82 -0.07 -0.72 -0.06 (Free)E + p*V (eV/cell) -118041.5583 Target enthalpy (eV/cell) -118090.2793 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.755 1.812 -0.019 1.736 1.745 1.732 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.758 1.812 -0.019 1.738 1.745 1.734 -0.096 -0.084 -0.100 0.006 0.005 0.003 0.006 0.008 3 6.783 1.858 -0.036 1.668 1.870 1.687 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.782 1.859 -0.036 1.667 1.869 1.686 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.762 1.808 -0.018 1.720 1.748 1.755 -0.100 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.764 1.882 -0.042 1.671 1.792 1.707 -0.073 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.791 1.842 -0.030 1.693 1.924 1.639 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.768 1.817 -0.022 1.740 1.746 1.742 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.767 1.817 -0.022 1.740 1.746 1.742 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.793 1.841 -0.030 1.691 1.928 1.641 -0.081 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.769 1.881 -0.042 1.673 1.796 1.709 -0.074 -0.125 -0.083 0.005 0.007 0.008 0.008 0.006 12 6.762 1.808 -0.018 1.722 1.747 1.754 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.764 1.717 1.756 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.819 1.858 -0.044 1.777 1.733 1.774 -0.108 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.039 1.758 1.741 1.747 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.792 1.858 -0.039 1.758 1.742 1.747 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.817 1.858 -0.044 1.777 1.732 1.773 -0.108 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.786 1.858 -0.038 1.764 1.717 1.757 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.819 1.860 -0.045 1.776 1.731 1.777 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.817 1.860 -0.045 1.776 1.729 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.784 1.862 -0.040 1.734 1.754 1.739 -0.095 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.823 1.860 -0.045 1.771 1.739 1.779 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.823 1.860 -0.046 1.773 1.739 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 36 6.792 1.860 -0.040 1.739 1.757 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.829 1.854 -0.042 1.774 1.756 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.823 1.855 -0.042 1.765 1.755 1.770 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.173 0.389 0.196 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.169 0.303 0.298 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 15 11.192 0.368 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.220 17 11.168 0.303 0.298 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 18 11.173 0.389 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.223 19 11.173 0.302 0.305 1.973 1.976 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 20 11.177 0.307 0.303 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 21 11.207 0.358 0.235 1.972 1.981 1.973 1.983 1.973 0.006 0.005 0.006 0.002 0.006 0.240 0.233 0.234 22 11.165 0.317 0.288 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.005 0.209 0.232 0.217 23 11.164 0.319 0.288 1.972 1.979 1.969 1.971 1.979 0.004 0.006 0.009 0.007 0.005 0.209 0.232 0.216 24 11.209 0.351 0.238 1.973 1.979 1.975 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.236 37 11.233 0.439 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.227 0.232 38 11.181 0.355 0.224 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.182 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 40 11.236 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.191 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.190 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.229 43 11.188 0.372 0.215 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.192 0.343 0.237 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.235 0.235 45 11.196 0.345 0.237 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.236 46 11.186 0.369 0.216 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.215 0.387 0.214 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 48 11.213 0.385 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.233 61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.176 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.228 68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.233 0.230 72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.070 0.502 0.035 0.207 0.245 0.206 0.114 0.072 0.115 0.145 0.110 0.067 0.109 0.144 134 2.068 0.500 0.035 0.206 0.245 0.206 0.114 0.072 0.114 0.145 0.110 0.067 0.109 0.144 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 378 MB siesta: ============================== Begin CG move = 65 ============================== outcoor: Atomic coordinates (fractional): 0.46496089 0.42291283 0.38145529 1 1 O 0.50444553 0.92265673 0.38136187 1 2 O 0.99155929 0.17260171 0.38133881 1 3 O 0.97573962 0.67251908 0.38088025 1 4 O 0.64553618 0.14958420 0.38034868 1 5 O 0.65160618 0.66549883 0.38250136 1 6 O 0.81400010 0.41214690 0.38059512 1 7 O 0.79918472 0.93159201 0.38111963 1 8 O 0.16874775 0.43115776 0.38132575 1 9 O 0.15419370 0.91129200 0.38081139 1 10 O 0.31851322 0.16515171 0.38264816 1 11 O 0.32148545 0.64970174 0.38030180 1 12 O 0.64963929 0.32895534 0.37142708 2 13 Zn 0.66136511 0.80984224 0.36206533 2 14 Zn 0.98440833 0.33762013 0.36994898 2 15 Zn 0.98426522 0.83753747 0.36989039 2 16 Zn 0.30623218 0.30931479 0.36229667 2 17 Zn 0.31895632 0.82865923 0.37133210 2 18 Zn 0.45295283 0.08725125 0.36084447 2 19 Zn 0.51439694 0.58732629 0.36106926 2 20 Zn 0.15166275 0.07837664 0.37199700 2 21 Zn 0.12104348 0.59890571 0.36173150 2 22 Zn 0.84782627 0.09836415 0.36164445 2 23 Zn 0.81759241 0.57858486 0.37002714 2 24 Zn 0.64628937 0.33116173 0.32751400 1 25 O 0.65389464 0.83073367 0.32197303 1 26 O 0.98924845 0.33598119 0.32586799 1 27 O 0.97911423 0.83626625 0.32576797 1 28 O 0.31517300 0.33075370 0.32200815 1 29 O 0.32207715 0.83019454 0.32736182 1 30 O 0.48344136 0.08266238 0.32117742 1 31 O 0.48565758 0.58263963 0.32113504 1 32 O 0.15119817 0.08090449 0.32527927 1 33 O 0.14958290 0.58975479 0.32153915 1 34 O 0.82003173 0.09002607 0.32153296 1 35 O 0.81759571 0.58078961 0.32472304 1 36 O 0.81699348 0.41250725 0.31134185 2 37 Zn 0.81985757 0.92053378 0.30895742 2 38 Zn 0.14883253 0.42087558 0.30908553 2 39 Zn 0.15200024 0.91253441 0.31144531 2 40 Zn 0.48602985 0.41157305 0.30917655 2 41 Zn 0.48273577 0.91180963 0.30923791 2 42 Zn 0.64979350 0.17162967 0.30827000 2 43 Zn 0.65979770 0.66233553 0.30720572 2 44 Zn 0.30878582 0.16228246 0.30730742 2 45 Zn 0.31859271 0.67224275 0.30809836 2 46 Zn 0.99485107 0.17195222 0.30885637 2 47 Zn 0.97401892 0.67214281 0.30883250 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31925250 0.50327087 0.39170952 4 133 Al 0.64805035 0.00246327 0.39172799 4 134 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 -4.5230 D Electric field for dipole correction = 0.000000 0.000000 0.001250 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2709 -118090.2933 -118090.2933 0.0228 -4.2273 Dipole moment in unit cell = 0.0000 -0.0000 -4.7146 D Electric field for dipole correction = 0.000000 0.000000 0.001303 Ry/Bohr/e siesta: 2 -118090.2734 -118090.2649 -118090.2649 0.0096 -4.2302 Dipole moment in unit cell = 0.0000 -0.0000 -4.6679 D Electric field for dipole correction = 0.000000 0.000000 0.001290 Ry/Bohr/e siesta: 3 -118090.2704 -118090.2717 -118090.2717 0.0063 -4.2344 Dipole moment in unit cell = 0.0000 -0.0000 -4.5388 D Electric field for dipole correction = 0.000000 0.000000 0.001255 Ry/Bohr/e siesta: 4 -118090.2692 -118090.2682 -118090.2682 0.0012 -4.2290 Dipole moment in unit cell = 0.0000 -0.0000 -4.5341 D Electric field for dipole correction = 0.000000 0.000000 0.001253 Ry/Bohr/e siesta: 5 -118090.2692 -118090.2682 -118090.2682 0.0011 -4.2284 Dipole moment in unit cell = 0.0000 -0.0000 -4.5809 D Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e siesta: 6 -118090.2686 -118090.2678 -118090.2678 0.0006 -4.2290 Dipole moment in unit cell = 0.0000 -0.0000 -4.5719 D Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e siesta: 7 -118090.2687 -118090.2680 -118090.2680 0.0003 -4.2281 Dipole moment in unit cell = 0.0000 -0.0000 -4.5610 D Electric field for dipole correction = 0.000000 0.000000 0.001261 Ry/Bohr/e siesta: E_KS(eV) = -118090.2681 siesta: Atomic forces (eV/Ang): 1 -0.056643 -0.008462 -0.014374 2 -0.364713 -0.193465 -0.108418 3 0.033022 0.005711 0.036298 4 -0.006048 0.015711 0.036727 5 0.003557 -0.078028 0.036336 6 -0.150446 -0.062316 -0.178211 7 0.002280 0.070854 -0.005048 8 -0.006788 -0.002172 -0.015693 9 0.053868 0.023082 -0.018868 10 0.107788 -0.011781 0.041038 11 0.093571 0.024263 -0.009274 12 0.001724 0.030380 0.045125 13 -0.030533 -0.070988 0.016182 14 0.103458 -0.137017 -0.049987 15 0.024805 -0.038544 -0.011594 16 -0.133655 0.006599 -0.029710 17 0.042880 0.042478 -0.127056 18 0.019428 0.036403 0.023564 19 0.055777 0.104645 0.173920 20 0.249780 0.151551 0.107506 21 -0.133309 0.078157 -0.148817 22 -0.024151 -0.062327 -0.150254 23 0.015151 0.010044 -0.011408 24 -0.092506 -0.016364 0.041020 25 -0.007869 -0.101974 -0.025529 26 -0.081767 0.004299 -0.066661 27 -0.018816 0.012720 0.027417 28 0.062889 -0.043169 0.057536 29 0.021893 -0.020794 0.057705 30 0.063772 0.043621 0.064488 31 -0.045325 -0.020516 -0.112911 32 -0.011938 0.027612 -0.039405 33 0.101791 0.020441 0.001774 34 -0.020210 -0.018682 0.019009 35 -0.103993 -0.091531 -0.036248 36 -0.062183 0.036168 0.023844 37 0.031391 -0.042465 -0.021737 38 0.001170 0.103490 -0.014803 39 0.005848 -0.041901 -0.067238 40 -0.087195 0.100479 -0.034684 41 0.011583 0.089688 -0.032511 42 -0.016693 0.011476 -0.087911 43 0.170766 0.088970 -0.015684 44 0.018599 -0.064105 0.015224 45 -0.130428 -0.087304 0.007117 46 -0.031492 -0.132891 -0.033412 47 0.002551 -0.046904 0.048722 48 0.119479 -0.043616 -0.004414 49 -0.083611 -0.072106 0.948006 50 -0.037077 0.007127 0.256585 51 0.027358 0.014951 0.301033 52 0.084441 -0.076692 0.961630 53 0.039808 -0.062340 0.411425 54 -0.033160 -0.069207 0.444270 55 -0.054952 0.089323 0.568042 56 0.007791 0.037051 0.185104 57 0.089015 0.090038 0.564021 58 -0.096766 0.084869 0.581200 59 -0.004105 0.028336 0.205361 60 0.051743 0.091857 0.487950 61 0.052684 0.040876 -0.010006 62 0.078448 -0.090451 -0.094060 63 0.017553 0.009672 -0.063160 64 -0.014168 -0.002582 -0.062949 65 -0.068242 -0.086311 -0.087129 66 -0.051034 0.023736 -0.011310 67 -0.035717 0.011700 -0.192714 68 -0.099784 0.041980 -0.265579 69 -0.056731 -0.008576 -0.168286 70 0.075356 0.003158 -0.175196 71 0.094410 0.031851 -0.260587 72 0.029557 0.022761 -0.205576 73 -0.010538 0.007729 0.040037 74 -0.011907 0.011050 0.026303 75 0.003262 0.006223 0.066114 76 0.003421 0.008033 0.071265 77 0.012085 0.009729 0.019368 78 0.013016 0.007807 0.037213 79 0.008748 0.000278 0.090706 80 0.017474 -0.003981 0.060786 81 0.006716 0.005817 0.045303 82 -0.008675 0.004401 0.049522 83 -0.013624 -0.002169 0.062652 84 -0.006419 -0.004359 0.100622 85 0.005403 0.041490 0.060671 86 -0.002171 0.042498 0.059908 87 -0.016237 0.036052 0.047873 88 -0.013740 0.044714 0.048531 89 0.008797 0.042578 0.051694 90 0.012866 0.031006 0.045624 91 -0.013695 -0.016785 -0.132503 92 -0.005909 -0.019785 -0.130593 93 0.006590 -0.016992 -0.128529 94 0.016231 -0.022628 -0.142216 95 0.006199 -0.025294 -0.148757 96 -0.010865 -0.022022 -0.146513 97 0.003428 0.023215 0.172187 98 0.003629 0.019939 0.170637 99 -0.001017 0.022009 0.166909 100 0.000582 0.021314 0.166441 101 -0.001877 0.020170 0.171378 102 -0.002604 0.022750 0.173473 103 0.000259 -0.019207 0.025171 104 -0.001036 -0.019952 0.028541 105 -0.002272 -0.018314 0.029842 106 0.000795 -0.018527 0.028977 107 0.002347 -0.018335 0.027972 108 0.001485 -0.018637 0.025853 109 0.000138 -0.167178 -0.175718 110 -0.000591 -0.166084 -0.176469 111 -0.002287 -0.168405 -0.173108 112 -0.002017 -0.165749 -0.174144 113 0.001067 -0.165808 -0.175056 114 0.001690 -0.168290 -0.173702 115 -0.001219 0.067921 -0.204210 116 0.000136 0.068085 -0.203811 117 0.001943 0.068348 -0.204799 118 0.000550 0.066902 -0.208233 119 -0.001023 0.065881 -0.208063 120 -0.002555 0.068356 -0.205005 121 -0.000192 0.066747 -0.340537 122 0.000032 0.066751 -0.338127 123 -0.000566 0.067352 -0.335697 124 -0.000476 0.067745 -0.335165 125 0.000653 0.066227 -0.348870 126 0.000688 0.065114 -0.350253 127 -0.000012 -0.029877 -0.205604 128 0.000027 -0.030267 -0.208103 129 -0.000044 -0.030882 -0.210626 130 -0.000126 -0.030840 -0.210294 131 0.000072 -0.028883 -0.197292 132 0.000031 -0.028823 -0.196586 133 -0.022758 -0.134350 0.049086 134 0.350380 0.258632 0.032000 ---------------------------------------- Tot 0.149228 -0.207014 -0.409149 ---------------------------------------- Max 0.961630 Res 0.133553 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.364713 constrained Stress-tensor-Voigt (kbar): -18.15 -18.26 -7.91 -0.11 -0.65 -0.02 (Free)E + p*V (eV/cell) -118041.3844 Target enthalpy (eV/cell) -118090.2681 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.755 1.812 -0.019 1.735 1.745 1.731 -0.096 -0.084 -0.098 0.006 0.005 0.003 0.006 0.008 2 6.765 1.813 -0.020 1.742 1.744 1.742 -0.097 -0.084 -0.102 0.006 0.005 0.003 0.006 0.008 3 6.783 1.858 -0.035 1.667 1.871 1.687 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.782 1.859 -0.036 1.667 1.868 1.686 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.759 1.807 -0.018 1.718 1.747 1.755 -0.099 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.761 1.883 -0.042 1.670 1.789 1.707 -0.073 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.791 1.842 -0.030 1.693 1.924 1.639 -0.081 -0.148 -0.074 0.007 0.006 0.004 0.006 0.005 8 6.767 1.817 -0.022 1.741 1.746 1.742 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.766 1.817 -0.022 1.739 1.746 1.741 -0.096 -0.085 -0.103 0.007 0.005 0.004 0.006 0.008 10 6.794 1.840 -0.030 1.691 1.930 1.642 -0.081 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.769 1.881 -0.042 1.672 1.796 1.711 -0.074 -0.125 -0.084 0.005 0.007 0.008 0.008 0.006 12 6.765 1.809 -0.019 1.724 1.749 1.755 -0.101 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 25 6.786 1.858 -0.038 1.765 1.717 1.755 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.821 1.858 -0.045 1.778 1.735 1.775 -0.109 -0.099 -0.107 0.006 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.039 1.759 1.741 1.746 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.793 1.858 -0.040 1.758 1.743 1.746 -0.100 -0.105 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.777 1.733 1.774 -0.108 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.788 1.858 -0.039 1.765 1.718 1.756 -0.101 -0.101 -0.101 0.006 0.006 0.006 0.007 0.006 31 6.821 1.860 -0.045 1.776 1.732 1.778 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.817 1.860 -0.045 1.775 1.729 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.781 1.862 -0.039 1.731 1.754 1.737 -0.095 -0.106 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.821 1.860 -0.045 1.771 1.738 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.007 0.007 35 6.822 1.860 -0.045 1.773 1.738 1.777 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 36 6.792 1.860 -0.041 1.739 1.757 1.745 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.773 1.756 1.769 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.823 1.855 -0.042 1.765 1.755 1.771 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.856 -0.044 1.772 1.759 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.772 1.759 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.172 0.388 0.196 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.169 0.302 0.300 1.981 1.968 1.968 1.981 1.971 0.005 0.007 0.008 0.006 0.003 0.227 0.233 0.208 15 11.192 0.368 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.221 16 11.190 0.366 0.221 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.220 17 11.168 0.304 0.298 1.981 1.968 1.969 1.981 1.971 0.005 0.007 0.008 0.007 0.003 0.225 0.233 0.207 18 11.173 0.389 0.196 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 19 11.171 0.301 0.305 1.973 1.976 1.966 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.232 0.219 20 11.178 0.306 0.303 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 21 11.207 0.361 0.234 1.972 1.981 1.973 1.983 1.973 0.006 0.004 0.006 0.002 0.006 0.239 0.232 0.233 22 11.166 0.317 0.289 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.005 0.209 0.233 0.217 23 11.165 0.321 0.285 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.005 0.209 0.232 0.216 24 11.209 0.352 0.237 1.973 1.979 1.975 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.236 37 11.232 0.438 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.227 0.232 38 11.180 0.353 0.225 1.977 1.979 1.974 1.980 1.977 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.182 0.356 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 40 11.236 0.443 0.181 1.978 1.981 1.977 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.235 0.227 0.231 41 11.190 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.190 0.367 0.219 1.978 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.229 43 11.189 0.374 0.214 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.192 0.342 0.238 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.236 0.235 45 11.198 0.347 0.236 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.235 46 11.186 0.368 0.217 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.214 0.387 0.213 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.234 48 11.213 0.386 0.214 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.233 61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 62 11.176 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.228 68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.183 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.233 0.230 72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.071 0.502 0.035 0.206 0.245 0.205 0.114 0.072 0.116 0.145 0.110 0.067 0.109 0.144 134 2.064 0.497 0.036 0.207 0.245 0.206 0.114 0.072 0.112 0.144 0.110 0.067 0.109 0.144 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 379 MB siesta: ============================== Begin CG move = 66 ============================== outcoor: Atomic coordinates (fractional): 0.46459814 0.42282531 0.38157149 1 1 O 0.50367428 0.92272649 0.38145679 1 2 O 0.99129332 0.17258432 0.38122489 1 3 O 0.97572601 0.67241910 0.38083528 1 4 O 0.64591268 0.14981997 0.38027409 1 5 O 0.65112824 0.66485181 0.38246884 1 6 O 0.81381332 0.41230291 0.38060664 1 7 O 0.79920075 0.93163877 0.38122026 1 8 O 0.16872952 0.43098674 0.38137260 1 9 O 0.15415720 0.91168670 0.38077468 1 10 O 0.31821641 0.16493594 0.38268792 1 11 O 0.32086306 0.64970867 0.38048591 1 12 O 0.64943621 0.32894671 0.37147338 2 13 Zn 0.66169064 0.80963043 0.36228032 2 14 Zn 0.98434914 0.33765423 0.36995017 2 15 Zn 0.98403737 0.83754853 0.36989425 2 16 Zn 0.30660164 0.30944783 0.36245155 2 17 Zn 0.31881667 0.82874954 0.37136878 2 18 Zn 0.45320076 0.08760870 0.36096993 2 19 Zn 0.51478386 0.58730717 0.36104655 2 20 Zn 0.15119768 0.07860316 0.37161322 2 21 Zn 0.12087038 0.59848137 0.36163399 2 22 Zn 0.84785597 0.09826304 0.36153907 2 23 Zn 0.81739175 0.57854718 0.37006351 2 24 Zn 0.64639339 0.33081671 0.32745959 1 25 O 0.65335556 0.83053857 0.32209162 1 26 O 0.98884195 0.33500222 0.32588696 1 27 O 0.97971119 0.83538873 0.32582555 1 28 O 0.31536096 0.33052016 0.32216587 1 29 O 0.32222869 0.83014341 0.32740002 1 30 O 0.48301120 0.08280796 0.32113416 1 31 O 0.48594690 0.58280000 0.32108676 1 32 O 0.15134528 0.08063922 0.32520688 1 33 O 0.15014307 0.58861480 0.32153192 1 34 O 0.81921679 0.08885813 0.32148443 1 35 O 0.81804780 0.58069269 0.32467099 1 36 O 0.81717890 0.41236149 0.31129777 2 37 Zn 0.81982328 0.92010226 0.30896696 2 38 Zn 0.14872267 0.42011292 0.30901406 2 39 Zn 0.15174227 0.91254222 0.31138293 2 40 Zn 0.48594720 0.41175984 0.30916944 2 41 Zn 0.48259328 0.91189531 0.30919215 2 42 Zn 0.65009168 0.17176330 0.30832048 2 43 Zn 0.66024083 0.66224276 0.30722226 2 44 Zn 0.30840732 0.16215145 0.30729773 2 45 Zn 0.31855159 0.67189965 0.30812353 2 46 Zn 0.99450023 0.17139556 0.30888845 2 47 Zn 0.97510584 0.67170326 0.30880675 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31893246 0.50318352 0.39188054 4 133 Al 0.64843712 0.00305341 0.39170854 4 134 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 -4.5832 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2814 -118090.2562 -118090.2562 0.0173 -4.2326 Dipole moment in unit cell = 0.0000 -0.0000 -4.5927 D Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e siesta: 2 -118090.2840 -118090.2774 -118090.2774 0.0089 -4.2255 Dipole moment in unit cell = 0.0000 -0.0000 -4.5894 D Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e siesta: 3 -118090.2810 -118090.2717 -118090.2717 0.0054 -4.2246 Dipole moment in unit cell = 0.0000 -0.0000 -4.5803 D Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e siesta: 4 -118090.2798 -118090.2776 -118090.2776 0.0012 -4.2326 Dipole moment in unit cell = 0.0000 -0.0000 -4.5805 D Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e siesta: 5 -118090.2797 -118090.2777 -118090.2777 0.0012 -4.2326 Dipole moment in unit cell = 0.0000 -0.0000 -4.5849 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 6 -118090.2796 -118090.2790 -118090.2790 0.0004 -4.2333 Dipole moment in unit cell = 0.0000 -0.0000 -4.5841 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: E_KS(eV) = -118090.2791 siesta: Atomic forces (eV/Ang): 1 -0.013628 0.002344 -0.017498 2 -0.120046 -0.085485 -0.054595 3 0.033358 0.000589 0.036589 4 -0.002628 0.011821 0.025664 5 0.002805 -0.048391 0.046916 6 -0.065902 -0.011344 -0.085838 7 0.008626 0.026682 -0.008409 8 0.005040 -0.016019 -0.023197 9 0.019620 0.021459 -0.015646 10 0.055810 -0.025432 0.026565 11 0.060680 0.022778 -0.013611 12 0.016522 0.014731 0.001434 13 0.000334 -0.036487 -0.000945 14 0.034193 -0.049089 -0.064135 15 0.014995 -0.021191 -0.000886 16 -0.046170 0.001687 -0.007613 17 0.008768 0.019348 -0.089903 18 0.025296 0.012488 0.025745 19 0.014656 0.028105 0.052156 20 0.051012 0.079840 0.057598 21 -0.040610 0.013105 0.013077 22 -0.003328 -0.020960 -0.053024 23 0.005398 0.011725 0.017778 24 -0.034989 -0.003949 0.014582 25 -0.009854 -0.042661 -0.001759 26 -0.024073 0.004492 -0.047930 27 0.001265 0.064068 0.011732 28 0.008984 0.026225 0.020847 29 0.011175 -0.005162 -0.001427 30 0.025913 0.022488 0.030154 31 -0.003637 -0.017155 -0.042581 32 -0.024886 0.001439 -0.004229 33 0.035080 0.024422 0.012462 34 -0.041140 0.029382 0.002663 35 -0.013886 -0.006611 -0.015145 36 -0.055962 0.024028 0.031387 37 -0.000365 -0.020250 -0.000092 38 0.003684 0.029612 -0.006066 39 0.013007 -0.012254 -0.013127 40 -0.029554 0.044997 -0.001643 41 0.008708 0.033420 -0.010134 42 -0.004108 0.003111 -0.029404 43 0.069763 0.035135 -0.027976 44 -0.012453 -0.031191 0.009298 45 -0.040895 -0.033863 0.005569 46 -0.021577 -0.047048 -0.022629 47 0.014906 0.004513 0.004761 48 -0.011393 -0.001647 0.004236 49 -0.076583 -0.073325 0.940878 50 -0.029293 -0.001033 0.262902 51 0.024601 0.008128 0.286105 52 0.078359 -0.076108 0.956548 53 0.034432 -0.061376 0.409180 54 -0.033750 -0.070542 0.421998 55 -0.048068 0.090883 0.569599 56 0.012510 0.037225 0.185730 57 0.088939 0.084985 0.578825 58 -0.085697 0.081105 0.574940 59 -0.014888 0.033770 0.197542 60 0.043952 0.089121 0.492192 61 0.043437 0.042515 -0.009504 62 0.072892 -0.087465 -0.092241 63 0.023332 0.013147 -0.053937 64 -0.011257 0.001442 -0.059586 65 -0.065402 -0.082669 -0.092332 66 -0.046043 0.029188 -0.017514 67 -0.027244 0.006051 -0.197519 68 -0.093727 0.038396 -0.263748 69 -0.061912 -0.012787 -0.173658 70 0.070371 0.002808 -0.179509 71 0.091730 0.023868 -0.258015 72 0.026936 0.019895 -0.204059 73 -0.008821 0.007100 0.038644 74 -0.010192 0.010869 0.026523 75 0.002208 0.006259 0.064022 76 0.002880 0.007636 0.069873 77 0.011185 0.009559 0.020304 78 0.012479 0.006271 0.038815 79 0.007259 0.000901 0.091852 80 0.015925 -0.004109 0.061090 81 0.007737 0.005965 0.047650 82 -0.007799 0.003841 0.050983 83 -0.013183 -0.000943 0.061379 84 -0.005964 -0.004317 0.099116 85 0.004594 0.040596 0.060193 86 -0.002726 0.042538 0.059040 87 -0.015118 0.035486 0.048081 88 -0.012691 0.044828 0.048819 89 0.008488 0.042307 0.053402 90 0.012333 0.031475 0.046523 91 -0.013200 -0.016789 -0.133823 92 -0.005572 -0.019814 -0.131256 93 0.005370 -0.016945 -0.128781 94 0.015256 -0.022184 -0.142026 95 0.006938 -0.024999 -0.148540 96 -0.010223 -0.021548 -0.145864 97 0.003168 0.023327 0.172230 98 0.003354 0.019897 0.170772 99 -0.000835 0.022157 0.167089 100 0.000771 0.021241 0.166726 101 -0.001794 0.020228 0.171054 102 -0.002459 0.022598 0.173300 103 0.000513 -0.019158 0.025271 104 -0.000821 -0.019978 0.028350 105 -0.002418 -0.018251 0.029719 106 0.000637 -0.018526 0.028756 107 0.002252 -0.018280 0.028284 108 0.001415 -0.018600 0.026009 109 0.000279 -0.167317 -0.175484 110 -0.000471 -0.166162 -0.176330 111 -0.002228 -0.168449 -0.173088 112 -0.001942 -0.165722 -0.174205 113 0.000862 -0.165935 -0.174866 114 0.001499 -0.168306 -0.173660 115 -0.001321 0.067899 -0.204306 116 0.000014 0.068251 -0.203831 117 0.001866 0.068262 -0.204617 118 0.000504 0.067011 -0.208024 119 -0.000850 0.065844 -0.208044 120 -0.002385 0.068486 -0.204963 121 -0.000236 0.066642 -0.341245 122 -0.000014 0.066591 -0.338817 123 -0.000510 0.067257 -0.336376 124 -0.000431 0.067584 -0.335836 125 0.000631 0.066133 -0.349511 126 0.000676 0.064968 -0.350878 127 -0.000015 -0.029768 -0.204775 128 0.000024 -0.030164 -0.207272 129 -0.000040 -0.030769 -0.209798 130 -0.000122 -0.030733 -0.209464 131 0.000071 -0.028765 -0.196463 132 0.000030 -0.028709 -0.195754 133 -0.002687 -0.061540 0.004892 134 0.151471 0.088873 0.027472 ---------------------------------------- Tot 0.101765 0.047163 -0.115073 ---------------------------------------- Max 0.956548 Res 0.124479 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.151471 constrained Stress-tensor-Voigt (kbar): -18.03 -18.35 -7.82 -0.07 -0.71 -0.05 (Free)E + p*V (eV/cell) -118041.5378 Target enthalpy (eV/cell) -118090.2791 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.755 1.812 -0.019 1.736 1.745 1.732 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.759 1.812 -0.019 1.738 1.745 1.735 -0.096 -0.084 -0.100 0.006 0.005 0.003 0.006 0.008 3 6.783 1.858 -0.035 1.668 1.870 1.687 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.782 1.859 -0.036 1.667 1.869 1.686 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.761 1.808 -0.018 1.720 1.748 1.755 -0.099 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.764 1.882 -0.042 1.670 1.791 1.707 -0.073 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.791 1.842 -0.030 1.693 1.924 1.639 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.768 1.817 -0.022 1.740 1.746 1.742 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.767 1.817 -0.022 1.740 1.746 1.742 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.793 1.841 -0.030 1.691 1.929 1.641 -0.081 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.769 1.881 -0.042 1.673 1.796 1.709 -0.074 -0.125 -0.083 0.005 0.007 0.008 0.008 0.006 12 6.762 1.808 -0.019 1.722 1.747 1.754 -0.100 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.764 1.717 1.755 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.819 1.858 -0.044 1.777 1.733 1.774 -0.109 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.039 1.758 1.741 1.747 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.793 1.858 -0.039 1.758 1.742 1.747 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.818 1.858 -0.044 1.777 1.732 1.774 -0.108 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.786 1.858 -0.038 1.764 1.717 1.757 -0.101 -0.101 -0.101 0.006 0.006 0.006 0.007 0.006 31 6.819 1.860 -0.045 1.776 1.731 1.777 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.817 1.860 -0.045 1.776 1.729 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.783 1.861 -0.039 1.733 1.754 1.739 -0.095 -0.106 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.822 1.860 -0.045 1.771 1.739 1.779 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.823 1.860 -0.045 1.773 1.739 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 36 6.792 1.860 -0.040 1.739 1.757 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.829 1.854 -0.042 1.774 1.756 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.823 1.855 -0.042 1.765 1.755 1.770 -0.104 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.824 1.855 -0.042 1.766 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.173 0.389 0.196 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.169 0.303 0.299 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.208 15 11.192 0.368 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.221 16 11.190 0.366 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.220 17 11.168 0.303 0.298 1.981 1.969 1.969 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.234 0.207 18 11.173 0.389 0.196 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.223 19 11.173 0.302 0.305 1.973 1.976 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 20 11.177 0.307 0.303 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 21 11.207 0.358 0.235 1.972 1.981 1.973 1.983 1.973 0.006 0.005 0.006 0.002 0.006 0.240 0.233 0.234 22 11.165 0.317 0.288 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.005 0.209 0.232 0.217 23 11.164 0.319 0.287 1.972 1.979 1.969 1.971 1.979 0.004 0.006 0.009 0.007 0.005 0.209 0.232 0.216 24 11.209 0.351 0.238 1.973 1.979 1.975 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.236 37 11.233 0.439 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.227 0.232 38 11.181 0.354 0.224 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.182 0.356 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 40 11.236 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.191 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.190 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 43 11.188 0.373 0.215 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.192 0.343 0.237 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.229 0.235 0.235 45 11.196 0.345 0.237 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.236 46 11.186 0.369 0.216 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.215 0.387 0.214 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.234 48 11.213 0.385 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.233 61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.227 0.231 62 11.176 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.231 63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.228 68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.183 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.233 0.230 72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.070 0.502 0.035 0.207 0.245 0.206 0.114 0.072 0.115 0.145 0.110 0.067 0.109 0.144 134 2.068 0.500 0.035 0.207 0.245 0.206 0.114 0.072 0.114 0.145 0.110 0.067 0.109 0.144 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 25. Mean atomic displacement = 0.0071 * Maximum dynamic memory allocated = 380 MB siesta: ============================== Begin CG move = 67 ============================== outcoor: Atomic coordinates (fractional): 0.46475249 0.42289603 0.38147232 1 1 O 0.50342909 0.92221421 0.38132455 1 2 O 0.99167941 0.17259905 0.38134682 1 3 O 0.97571848 0.67254974 0.38089768 1 4 O 0.64568109 0.14940004 0.38038311 1 5 O 0.65102976 0.66521831 0.38238125 1 6 O 0.81399128 0.41234511 0.38058832 1 7 O 0.79922187 0.93152047 0.38112415 1 8 O 0.16886511 0.43121697 0.38132169 1 9 O 0.15453273 0.91128673 0.38083275 1 10 O 0.31879494 0.16520298 0.38264430 1 11 O 0.32137912 0.64978440 0.38036584 1 12 O 0.64957276 0.32875349 0.37144153 2 13 Zn 0.66169040 0.80950301 0.36205646 2 14 Zn 0.98448273 0.33751611 0.36994826 2 15 Zn 0.98389754 0.83755041 0.36988202 2 16 Zn 0.30641224 0.30946524 0.36223473 2 17 Zn 0.31906838 0.82875784 0.37137722 2 18 Zn 0.45312890 0.08752529 0.36095317 2 19 Zn 0.51484886 0.58775514 0.36113480 2 20 Zn 0.15124991 0.07852465 0.37188392 2 21 Zn 0.12096402 0.59864802 0.36163114 2 22 Zn 0.84787029 0.09839391 0.36163144 2 23 Zn 0.81730431 0.57855059 0.37005796 2 24 Zn 0.64626249 0.33081253 0.32749337 1 25 O 0.65356090 0.83069223 0.32195219 1 26 O 0.98911903 0.33599965 0.32588931 1 27 O 0.97937254 0.83611267 0.32581393 1 28 O 0.31530688 0.33064663 0.32205964 1 29 O 0.32229151 0.83029987 0.32741306 1 30 O 0.48327309 0.08261805 0.32110867 1 31 O 0.48559868 0.58270168 0.32111335 1 32 O 0.15146874 0.08094799 0.32527064 1 33 O 0.14951321 0.58952971 0.32154009 1 34 O 0.81966889 0.08959531 0.32149731 1 35 O 0.81739617 0.58088786 0.32474535 1 36 O 0.81705385 0.41234758 0.31132684 2 37 Zn 0.81986918 0.92054940 0.30895293 2 38 Zn 0.14887728 0.42055102 0.30904469 2 39 Zn 0.15172699 0.91278238 0.31142214 2 40 Zn 0.48605674 0.41181840 0.30916126 2 41 Zn 0.48266176 0.91185555 0.30918507 2 42 Zn 0.65033348 0.17186640 0.30825150 2 43 Zn 0.65986906 0.66213411 0.30722313 2 44 Zn 0.30840043 0.16205355 0.30731123 2 45 Zn 0.31844297 0.67187027 0.30807811 2 46 Zn 0.99482634 0.17178870 0.30887327 2 47 Zn 0.97431453 0.67198528 0.30882918 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31912742 0.50290581 0.39177354 4 133 Al 0.64913469 0.00314728 0.39175634 4 134 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 -4.4996 D Electric field for dipole correction = 0.000000 0.000000 0.001244 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2856 -118090.2869 -118090.2869 0.0230 -4.2265 Dipole moment in unit cell = 0.0000 -0.0000 -4.8276 D Electric field for dipole correction = 0.000000 0.000000 0.001334 Ry/Bohr/e siesta: 2 -118090.2869 -118090.2805 -118090.2805 0.0071 -4.2250 Dipole moment in unit cell = 0.0000 -0.0000 -4.7369 D Electric field for dipole correction = 0.000000 0.000000 0.001309 Ry/Bohr/e siesta: 3 -118090.2847 -118090.2827 -118090.2827 0.0058 -4.2340 Dipole moment in unit cell = 0.0000 -0.0000 -4.5625 D Electric field for dipole correction = 0.000000 0.000000 0.001261 Ry/Bohr/e siesta: 4 -118090.2844 -118090.2833 -118090.2833 0.0013 -4.2285 Dipole moment in unit cell = 0.0000 -0.0000 -4.5532 D Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e siesta: 5 -118090.2843 -118090.2833 -118090.2833 0.0013 -4.2322 Dipole moment in unit cell = 0.0000 -0.0000 -4.5827 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 6 -118090.2840 -118090.2834 -118090.2834 0.0008 -4.2261 Dipole moment in unit cell = 0.0000 -0.0000 -4.5801 D Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e siesta: 7 -118090.2840 -118090.2835 -118090.2835 0.0004 -4.2258 Dipole moment in unit cell = 0.0000 -0.0000 -4.5723 D Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e siesta: E_KS(eV) = -118090.2837 siesta: Atomic forces (eV/Ang): 1 0.009467 -0.033281 -0.026349 2 0.093437 0.059386 -0.002663 3 -0.026135 0.009613 0.036856 4 -0.005281 -0.021444 0.003681 5 0.027004 0.083588 -0.004421 6 0.017767 0.006939 -0.014922 7 -0.009767 -0.006452 -0.008797 8 0.044821 -0.018299 -0.028578 9 -0.015631 -0.023604 -0.037887 10 -0.018037 0.030075 0.017523 11 -0.014307 0.067536 -0.003978 12 -0.002891 -0.075493 0.051220 13 -0.011431 0.007698 0.015507 14 0.021268 0.009667 -0.067592 15 0.009525 0.013074 -0.000876 16 0.007067 0.018210 0.000969 17 0.029657 -0.016491 -0.082766 18 0.032567 0.002359 0.004937 19 0.066201 -0.019192 0.042582 20 -0.015827 -0.022960 -0.038020 21 0.014774 0.002128 -0.079134 22 -0.030624 -0.007769 -0.019610 23 0.046064 0.018074 -0.049440 24 -0.011377 0.018570 0.028690 25 -0.002834 -0.050981 -0.009631 26 -0.021736 -0.001648 -0.053513 27 -0.008477 -0.016212 0.016978 28 0.024387 -0.026455 0.028477 29 0.014691 -0.004526 -0.019251 30 0.016066 0.002896 0.002846 31 -0.009118 0.022007 -0.041064 32 -0.003749 0.013827 0.009829 33 0.015919 0.019871 0.022313 34 -0.013637 -0.041900 -0.028506 35 -0.028024 -0.041936 0.016758 36 -0.015809 0.001900 0.018040 37 0.005151 0.008784 -0.009519 38 -0.011551 0.026053 -0.010507 39 0.011782 0.004915 -0.040633 40 -0.009385 0.011964 -0.008943 41 0.009772 0.032684 -0.010264 42 -0.031696 0.007570 -0.034723 43 0.025651 0.011531 -0.034657 44 -0.007994 -0.007173 -0.007409 45 -0.016582 -0.033051 -0.009949 46 -0.004700 -0.018329 -0.001790 47 -0.011285 -0.017099 0.049238 48 0.049752 -0.006727 0.004348 49 -0.080055 -0.074905 0.951235 50 -0.030157 0.007583 0.254833 51 0.025667 0.012318 0.294994 52 0.078104 -0.072016 0.959606 53 0.038642 -0.061979 0.405965 54 -0.033641 -0.069863 0.409937 55 -0.045175 0.093515 0.554862 56 0.010460 0.032873 0.183420 57 0.088915 0.090684 0.579696 58 -0.093639 0.082404 0.582435 59 -0.013394 0.033092 0.201454 60 0.045193 0.086654 0.477742 61 0.046744 0.038448 -0.013646 62 0.073261 -0.084826 -0.093522 63 0.017498 0.008080 -0.053021 64 -0.010306 0.002022 -0.062203 65 -0.062266 -0.086150 -0.092713 66 -0.049500 0.028659 -0.015806 67 -0.030221 0.004938 -0.194558 68 -0.093989 0.042506 -0.260886 69 -0.058604 -0.009068 -0.173881 70 0.072993 0.003244 -0.176845 71 0.090963 0.028097 -0.262567 72 0.025404 0.020457 -0.200294 73 -0.009170 0.008294 0.040189 74 -0.010656 0.009845 0.026306 75 0.003246 0.007188 0.064192 76 0.002785 0.007239 0.070009 77 0.010759 0.010128 0.019700 78 0.012422 0.006533 0.038404 79 0.007792 0.001079 0.091437 80 0.016058 -0.004329 0.060116 81 0.007094 0.005712 0.048281 82 -0.008208 0.004073 0.050032 83 -0.012987 -0.001521 0.062987 84 -0.005532 -0.004233 0.098374 85 0.005282 0.040341 0.059659 86 -0.002600 0.042801 0.059492 87 -0.015376 0.035371 0.048451 88 -0.012800 0.045197 0.048723 89 0.008042 0.041956 0.052196 90 0.012351 0.031773 0.046728 91 -0.012906 -0.016479 -0.133628 92 -0.005474 -0.020089 -0.130725 93 0.005631 -0.016370 -0.129251 94 0.015318 -0.023096 -0.141963 95 0.006358 -0.024575 -0.148847 96 -0.010381 -0.021959 -0.145368 97 0.003228 0.023403 0.172138 98 0.003411 0.019778 0.170539 99 -0.001002 0.022296 0.167186 100 0.000703 0.021186 0.166570 101 -0.001686 0.020345 0.171244 102 -0.002479 0.022504 0.173156 103 0.000460 -0.019346 0.025422 104 -0.000845 -0.019811 0.028345 105 -0.002305 -0.018432 0.029778 106 0.000697 -0.018474 0.028589 107 0.002202 -0.018397 0.028335 108 0.001393 -0.018535 0.025783 109 0.000177 -0.167410 -0.175562 110 -0.000509 -0.166002 -0.176336 111 -0.002165 -0.168553 -0.173098 112 -0.001918 -0.165553 -0.174181 113 0.000900 -0.165994 -0.175037 114 0.001510 -0.168111 -0.173657 115 -0.001270 0.067856 -0.204407 116 0.000083 0.068215 -0.203815 117 0.001828 0.068249 -0.204772 118 0.000464 0.066968 -0.208025 119 -0.000858 0.065778 -0.208070 120 -0.002409 0.068459 -0.204909 121 -0.000196 0.066738 -0.340807 122 -0.000009 0.066669 -0.338419 123 -0.000517 0.067343 -0.335929 124 -0.000434 0.067677 -0.335435 125 0.000615 0.066242 -0.349097 126 0.000672 0.065028 -0.350496 127 -0.000013 -0.029843 -0.205298 128 0.000024 -0.030232 -0.207801 129 -0.000039 -0.030839 -0.210321 130 -0.000120 -0.030798 -0.209992 131 0.000068 -0.028838 -0.196986 132 0.000028 -0.028778 -0.196283 133 0.006837 0.036796 0.015104 134 -0.115413 -0.154315 -0.023187 ---------------------------------------- Tot 0.145962 -0.155190 -0.382605 ---------------------------------------- Max 0.959606 Res 0.124162 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.154315 constrained Stress-tensor-Voigt (kbar): -18.06 -18.25 -7.91 0.02 -0.63 0.01 (Free)E + p*V (eV/cell) -118041.5107 Target enthalpy (eV/cell) -118090.2837 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.756 1.812 -0.019 1.737 1.745 1.732 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.754 1.811 -0.018 1.737 1.745 1.729 -0.095 -0.084 -0.098 0.006 0.005 0.003 0.006 0.007 3 6.783 1.858 -0.036 1.668 1.870 1.687 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.781 1.859 -0.036 1.666 1.868 1.686 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 5 6.764 1.808 -0.019 1.724 1.747 1.755 -0.101 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.765 1.882 -0.042 1.671 1.792 1.707 -0.074 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.790 1.842 -0.030 1.692 1.924 1.639 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.769 1.817 -0.022 1.741 1.746 1.744 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.768 1.817 -0.022 1.740 1.746 1.743 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.793 1.841 -0.030 1.690 1.929 1.642 -0.081 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.769 1.881 -0.042 1.673 1.796 1.710 -0.074 -0.125 -0.083 0.005 0.007 0.008 0.008 0.006 12 6.762 1.808 -0.019 1.721 1.748 1.754 -0.100 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 25 6.786 1.858 -0.038 1.765 1.717 1.756 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.778 1.734 1.775 -0.109 -0.099 -0.107 0.006 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.039 1.759 1.741 1.746 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.793 1.858 -0.040 1.758 1.742 1.747 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.778 1.732 1.774 -0.109 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.786 1.858 -0.038 1.765 1.717 1.756 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.819 1.860 -0.045 1.776 1.731 1.777 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.817 1.860 -0.044 1.775 1.730 1.776 -0.107 -0.098 -0.107 0.007 0.008 0.006 0.007 0.007 33 6.783 1.862 -0.039 1.733 1.754 1.738 -0.095 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.822 1.860 -0.045 1.772 1.738 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.822 1.860 -0.045 1.773 1.738 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 36 6.792 1.860 -0.041 1.740 1.757 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.774 1.756 1.769 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.823 1.855 -0.042 1.765 1.755 1.771 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -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 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.173 0.390 0.196 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.168 0.301 0.300 1.981 1.968 1.968 1.981 1.971 0.005 0.007 0.008 0.006 0.003 0.226 0.233 0.208 15 11.192 0.368 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.220 17 11.167 0.303 0.298 1.981 1.969 1.968 1.981 1.971 0.005 0.007 0.008 0.007 0.003 0.226 0.233 0.207 18 11.172 0.387 0.197 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.223 19 11.172 0.302 0.305 1.973 1.976 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.233 0.218 20 11.176 0.304 0.304 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 21 11.208 0.361 0.234 1.972 1.981 1.973 1.983 1.973 0.006 0.005 0.006 0.002 0.006 0.240 0.232 0.233 22 11.165 0.317 0.288 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.005 0.209 0.232 0.217 23 11.164 0.320 0.287 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.216 24 11.209 0.351 0.237 1.973 1.979 1.975 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.233 0.439 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.227 0.232 38 11.180 0.353 0.225 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.182 0.356 0.224 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 40 11.236 0.443 0.181 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.190 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.189 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 43 11.189 0.373 0.215 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.192 0.341 0.238 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.235 45 11.196 0.345 0.237 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.236 46 11.187 0.370 0.216 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.216 0.389 0.213 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.234 48 11.213 0.387 0.213 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.233 61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 62 11.176 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.232 63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.228 68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.183 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.234 0.230 72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.070 0.501 0.035 0.207 0.245 0.205 0.114 0.072 0.115 0.145 0.110 0.067 0.109 0.144 134 2.069 0.502 0.035 0.207 0.245 0.207 0.113 0.072 0.114 0.145 0.111 0.067 0.108 0.143 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 381 MB siesta: ============================== Begin CG move = 68 ============================== outcoor: Atomic coordinates (fractional): 0.46472028 0.42288127 0.38149301 1 1 O 0.50348026 0.92232113 0.38135215 1 2 O 0.99159884 0.17259597 0.38132137 1 3 O 0.97572005 0.67252247 0.38088466 1 4 O 0.64572942 0.14948768 0.38036036 1 5 O 0.65105031 0.66514182 0.38239954 1 6 O 0.81395414 0.41233630 0.38059214 1 7 O 0.79921746 0.93154516 0.38114421 1 8 O 0.16883681 0.43116892 0.38133232 1 9 O 0.15445435 0.91137020 0.38082063 1 10 O 0.31867420 0.16514725 0.38265340 1 11 O 0.32127141 0.64976860 0.38039090 1 12 O 0.64954426 0.32879382 0.37144818 2 13 Zn 0.66169045 0.80952960 0.36210319 2 14 Zn 0.98445485 0.33754494 0.36994866 2 15 Zn 0.98392672 0.83755002 0.36988457 2 16 Zn 0.30645177 0.30946161 0.36227998 2 17 Zn 0.31901585 0.82875611 0.37137546 2 18 Zn 0.45314390 0.08754270 0.36095667 2 19 Zn 0.51483530 0.58766165 0.36111638 2 20 Zn 0.15123901 0.07854103 0.37182742 2 21 Zn 0.12094448 0.59861324 0.36163174 2 22 Zn 0.84786730 0.09836660 0.36161216 2 23 Zn 0.81732256 0.57854988 0.37005912 2 24 Zn 0.64628981 0.33081340 0.32748632 1 25 O 0.65351804 0.83066016 0.32198129 1 26 O 0.98906120 0.33579148 0.32588882 1 27 O 0.97944322 0.83596158 0.32581636 1 28 O 0.31531817 0.33062023 0.32208181 1 29 O 0.32227840 0.83026722 0.32741034 1 30 O 0.48321843 0.08265768 0.32111399 1 31 O 0.48567136 0.58272220 0.32110780 1 32 O 0.15144298 0.08088355 0.32525733 1 33 O 0.14964467 0.58933877 0.32153838 1 34 O 0.81957453 0.08944146 0.32149462 1 35 O 0.81753217 0.58084713 0.32472983 1 36 O 0.81707995 0.41235048 0.31132077 2 37 Zn 0.81985960 0.92045608 0.30895586 2 38 Zn 0.14884501 0.42045958 0.30903829 2 39 Zn 0.15173018 0.91273226 0.31141396 2 40 Zn 0.48603388 0.41180617 0.30916297 2 41 Zn 0.48264747 0.91186385 0.30918655 2 42 Zn 0.65028302 0.17184488 0.30826590 2 43 Zn 0.65994665 0.66215678 0.30722295 2 44 Zn 0.30840187 0.16207398 0.30730841 2 45 Zn 0.31846564 0.67187641 0.30808759 2 46 Zn 0.99475828 0.17170665 0.30887644 2 47 Zn 0.97447968 0.67192642 0.30882450 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31908673 0.50296377 0.39179587 4 133 Al 0.64898910 0.00312769 0.39174636 4 134 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 -4.5875 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2844 -118090.2831 -118090.2831 0.0024 -4.2261 Dipole moment in unit cell = 0.0000 -0.0000 -4.5382 D Electric field for dipole correction = 0.000000 0.000000 0.001254 Ry/Bohr/e siesta: 2 -118090.2848 -118090.2845 -118090.2845 0.0018 -4.2302 Dipole moment in unit cell = 0.0000 -0.0000 -4.5615 D Electric field for dipole correction = 0.000000 0.000000 0.001261 Ry/Bohr/e siesta: 3 -118090.2844 -118090.2838 -118090.2838 0.0010 -4.2280 Dipole moment in unit cell = 0.0000 -0.0000 -4.5798 D Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e siesta: 4 -118090.2842 -118090.2841 -118090.2841 0.0002 -4.2253 Dipole moment in unit cell = 0.0000 -0.0000 -4.5794 D Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e siesta: E_KS(eV) = -118090.2841 siesta: Atomic forces (eV/Ang): 1 0.004959 -0.025494 -0.024707 2 0.051590 0.029187 -0.013927 3 -0.014759 0.007845 0.036795 4 -0.004618 -0.015272 0.007563 5 0.022536 0.057300 0.005827 6 0.001792 0.002678 -0.028635 7 -0.006454 -0.000622 -0.008409 8 0.036342 -0.018307 -0.028095 9 -0.007444 -0.014175 -0.033937 10 -0.003355 0.018907 0.019651 11 -0.000431 0.058308 -0.005924 12 -0.000235 -0.057873 0.040538 13 -0.010935 0.001177 0.012569 14 0.024767 -0.003489 -0.066600 15 0.010959 0.006873 -0.000910 16 -0.006140 0.014335 -0.000591 17 0.028298 -0.011907 -0.083008 18 0.032387 0.004882 0.006296 19 0.054224 -0.010719 0.045820 20 -0.003462 -0.002433 -0.016836 21 0.004064 0.007140 -0.060142 22 -0.025225 -0.010185 -0.025542 23 0.037442 0.017257 -0.037479 24 -0.016406 0.014237 0.025856 25 -0.004165 -0.049730 -0.009033 26 -0.023019 -0.001119 -0.053562 27 -0.006227 -0.000031 0.016029 28 0.021235 -0.015722 0.026708 29 0.014060 -0.004455 -0.016581 30 0.018557 0.006680 0.007309 31 -0.008159 0.014881 -0.041677 32 -0.007493 0.011612 0.007267 33 0.020577 0.020764 0.020654 34 -0.017876 -0.029178 -0.022884 35 -0.026023 -0.034766 0.010198 36 -0.024851 0.006868 0.020039 37 0.004899 0.003690 -0.007211 38 -0.008234 0.030061 -0.006229 39 0.013583 0.006262 -0.036014 40 -0.012871 0.015689 -0.007843 41 0.009208 0.032732 -0.009844 42 -0.023302 0.005475 -0.031964 43 0.034788 0.017043 -0.031522 44 -0.006702 -0.009737 -0.004659 45 -0.021219 -0.034277 -0.006360 46 -0.006132 -0.023810 -0.007295 47 -0.000033 -0.011853 0.044095 48 0.035081 -0.001082 0.005019 49 -0.079763 -0.074603 0.949322 50 -0.030242 0.006408 0.255897 51 0.025804 0.011863 0.292964 52 0.078563 -0.072584 0.959019 53 0.038180 -0.061686 0.406537 54 -0.033981 -0.069953 0.411980 55 -0.045869 0.092873 0.557358 56 0.010584 0.033301 0.183784 57 0.088923 0.089520 0.579277 58 -0.092384 0.081917 0.580790 59 -0.013574 0.032744 0.200492 60 0.045470 0.086874 0.480353 61 0.046108 0.039312 -0.012640 62 0.073357 -0.085285 -0.093409 63 0.018730 0.009247 -0.052986 64 -0.010632 0.002083 -0.061658 65 -0.063005 -0.085399 -0.092686 66 -0.048773 0.028881 -0.016013 67 -0.029721 0.005075 -0.194932 68 -0.094112 0.041554 -0.261374 69 -0.059303 -0.009918 -0.173740 70 0.072637 0.003029 -0.177154 71 0.091167 0.027166 -0.261686 72 0.025784 0.020259 -0.200642 73 -0.009194 0.008035 0.039850 74 -0.010557 0.010076 0.026262 75 0.003089 0.007038 0.064197 76 0.002836 0.007317 0.069919 77 0.010875 0.010031 0.019721 78 0.012492 0.006424 0.038407 79 0.007732 0.001030 0.091507 80 0.016098 -0.004266 0.060249 81 0.007216 0.005720 0.048058 82 -0.008166 0.004008 0.050140 83 -0.013082 -0.001466 0.062608 84 -0.005664 -0.004201 0.098550 85 0.005166 0.040399 0.059755 86 -0.002642 0.042787 0.059424 87 -0.015350 0.035378 0.048375 88 -0.012796 0.045137 0.048736 89 0.008147 0.042015 0.052370 90 0.012355 0.031728 0.046704 91 -0.012972 -0.016530 -0.133582 92 -0.005511 -0.020029 -0.130743 93 0.005594 -0.016468 -0.129065 94 0.015330 -0.022927 -0.141932 95 0.006464 -0.024651 -0.148732 96 -0.010350 -0.021895 -0.145433 97 0.003215 0.023380 0.172190 98 0.003406 0.019778 0.170611 99 -0.000978 0.022258 0.167188 100 0.000719 0.021164 0.166617 101 -0.001712 0.020308 0.171244 102 -0.002477 0.022492 0.173198 103 0.000473 -0.019285 0.025431 104 -0.000847 -0.019814 0.028362 105 -0.002329 -0.018367 0.029809 106 0.000685 -0.018440 0.028643 107 0.002216 -0.018346 0.028358 108 0.001404 -0.018511 0.025845 109 0.000196 -0.167408 -0.175508 110 -0.000502 -0.166045 -0.176292 111 -0.002176 -0.168559 -0.173057 112 -0.001927 -0.165599 -0.174143 113 0.000896 -0.166006 -0.174959 114 0.001514 -0.168164 -0.173614 115 -0.001282 0.067869 -0.204352 116 0.000070 0.068231 -0.203782 117 0.001840 0.068261 -0.204717 118 0.000473 0.066986 -0.207987 119 -0.000858 0.065798 -0.208035 120 -0.002411 0.068475 -0.204889 121 -0.000204 0.066655 -0.341255 122 -0.000013 0.066584 -0.338856 123 -0.000515 0.067267 -0.336382 124 -0.000433 0.067586 -0.335878 125 0.000623 0.066156 -0.349539 126 0.000669 0.064951 -0.350933 127 -0.000012 -0.029766 -0.204747 128 0.000024 -0.030157 -0.207249 129 -0.000040 -0.030764 -0.209769 130 -0.000121 -0.030723 -0.209439 131 0.000069 -0.028761 -0.196433 132 0.000029 -0.028704 -0.195731 133 0.004432 0.014638 0.013676 134 -0.060518 -0.104122 -0.010031 ---------------------------------------- Tot 0.150234 -0.105693 -0.321390 ---------------------------------------- Max 0.959019 Res 0.123570 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.104122 constrained Stress-tensor-Voigt (kbar): -18.05 -18.27 -7.89 -0.00 -0.64 -0.00 (Free)E + p*V (eV/cell) -118041.5200 Target enthalpy (eV/cell) -118090.2841 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.756 1.812 -0.019 1.736 1.745 1.732 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.755 1.811 -0.018 1.737 1.745 1.730 -0.096 -0.084 -0.098 0.006 0.005 0.003 0.006 0.008 3 6.783 1.858 -0.036 1.668 1.870 1.687 -0.078 -0.138 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.782 1.859 -0.036 1.666 1.868 1.686 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.763 1.808 -0.019 1.723 1.747 1.755 -0.101 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.765 1.882 -0.042 1.671 1.792 1.707 -0.074 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.791 1.842 -0.030 1.692 1.924 1.639 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.769 1.817 -0.022 1.741 1.746 1.744 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.768 1.817 -0.022 1.740 1.746 1.743 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.793 1.841 -0.030 1.690 1.929 1.642 -0.081 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.769 1.881 -0.042 1.673 1.796 1.709 -0.074 -0.125 -0.083 0.005 0.007 0.008 0.008 0.006 12 6.762 1.808 -0.019 1.721 1.748 1.754 -0.100 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 25 6.786 1.858 -0.038 1.765 1.717 1.756 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.820 1.858 -0.044 1.778 1.734 1.775 -0.109 -0.099 -0.107 0.006 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.039 1.759 1.741 1.746 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.793 1.858 -0.040 1.758 1.742 1.747 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.819 1.858 -0.044 1.778 1.732 1.774 -0.109 -0.099 -0.106 0.006 0.008 0.006 0.008 0.007 30 6.786 1.858 -0.038 1.765 1.717 1.756 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.819 1.860 -0.045 1.776 1.731 1.777 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.817 1.860 -0.044 1.775 1.730 1.776 -0.107 -0.098 -0.107 0.007 0.008 0.006 0.007 0.007 33 6.783 1.862 -0.039 1.733 1.754 1.738 -0.095 -0.106 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.822 1.860 -0.045 1.772 1.738 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.822 1.860 -0.045 1.773 1.738 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 36 6.792 1.860 -0.041 1.740 1.757 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.828 1.854 -0.042 1.774 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.823 1.855 -0.042 1.765 1.755 1.771 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -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 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.173 0.390 0.196 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.169 0.302 0.299 1.981 1.968 1.968 1.981 1.970 0.005 0.007 0.008 0.006 0.003 0.226 0.233 0.208 15 11.192 0.368 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.220 17 11.167 0.303 0.298 1.981 1.969 1.968 1.981 1.971 0.005 0.007 0.008 0.007 0.003 0.226 0.233 0.207 18 11.172 0.387 0.196 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.223 19 11.172 0.302 0.305 1.973 1.976 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.233 0.219 20 11.176 0.304 0.304 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 21 11.207 0.360 0.234 1.972 1.981 1.973 1.983 1.973 0.006 0.005 0.006 0.002 0.006 0.240 0.232 0.233 22 11.165 0.317 0.288 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.005 0.209 0.232 0.217 23 11.164 0.319 0.287 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.216 24 11.209 0.351 0.237 1.973 1.979 1.975 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.233 0.439 0.183 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.234 0.227 0.232 38 11.180 0.353 0.225 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.182 0.356 0.223 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 40 11.236 0.443 0.181 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.190 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.189 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 43 11.189 0.373 0.215 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.192 0.342 0.238 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.235 45 11.196 0.345 0.237 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.236 46 11.187 0.369 0.216 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.216 0.388 0.213 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.234 48 11.213 0.386 0.214 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.233 61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 62 11.176 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.232 63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.228 68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.183 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.233 0.230 72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.070 0.502 0.035 0.207 0.245 0.205 0.114 0.072 0.115 0.145 0.110 0.067 0.109 0.144 134 2.068 0.502 0.035 0.207 0.245 0.207 0.113 0.072 0.114 0.145 0.111 0.067 0.108 0.143 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 26. Mean atomic displacement = 0.0056 * Maximum dynamic memory allocated = 381 MB siesta: ============================== Begin CG move = 69 ============================== outcoor: Atomic coordinates (fractional): 0.46484625 0.42274812 0.38139795 1 1 O 0.50374628 0.92223018 0.38125549 1 2 O 0.99170101 0.17265753 0.38144840 1 3 O 0.97567960 0.67249252 0.38093183 1 4 O 0.64577538 0.14963967 0.38043110 1 5 O 0.65100879 0.66536681 0.38230479 1 6 O 0.81400398 0.41235589 0.38056850 1 7 O 0.79951423 0.93135414 0.38104551 1 8 O 0.16885498 0.43120261 0.38124989 1 9 O 0.15463996 0.91127285 0.38088450 1 10 O 0.31899728 0.16569373 0.38261941 1 11 O 0.32156078 0.64941848 0.38038730 1 12 O 0.64953560 0.32869277 0.37145009 2 13 Zn 0.66188444 0.80943401 0.36187146 2 14 Zn 0.98461614 0.33751366 0.36994614 2 15 Zn 0.98379969 0.83764838 0.36987673 2 16 Zn 0.30656670 0.30939061 0.36202627 2 17 Zn 0.31941174 0.82879393 0.37139018 2 18 Zn 0.45352836 0.08742287 0.36101972 2 19 Zn 0.51484485 0.58789792 0.36113954 2 20 Zn 0.15130033 0.07854520 0.37188499 2 21 Zn 0.12079960 0.59863814 0.36158971 2 22 Zn 0.84816886 0.09855759 0.36160497 2 23 Zn 0.81714463 0.57864844 0.37009691 2 24 Zn 0.64618329 0.33047346 0.32749109 1 25 O 0.65345348 0.83073927 0.32181784 1 26 O 0.98916875 0.33635411 0.32591552 1 27 O 0.97941856 0.83626337 0.32585207 1 28 O 0.31539785 0.33066136 0.32199562 1 29 O 0.32245930 0.83040085 0.32742926 1 30 O 0.48330226 0.08265153 0.32103365 1 31 O 0.48541613 0.58274554 0.32113431 1 32 O 0.15167393 0.08119874 0.32532601 1 33 O 0.14914913 0.58965698 0.32150678 1 34 O 0.81962567 0.08962144 0.32151803 1 35 O 0.81696968 0.58100388 0.32480350 1 36 O 0.81704778 0.41236768 0.31132576 2 37 Zn 0.81982096 0.92091245 0.30893809 2 38 Zn 0.14903873 0.42074930 0.30899858 2 39 Zn 0.15162067 0.91297428 0.31142367 2 40 Zn 0.48616786 0.41206140 0.30914278 2 41 Zn 0.48250346 0.91187857 0.30913196 2 42 Zn 0.65069214 0.17201875 0.30817708 2 43 Zn 0.65968433 0.66202938 0.30721606 2 44 Zn 0.30823166 0.16178606 0.30730596 2 45 Zn 0.31835628 0.67169820 0.30805041 2 46 Zn 0.99494204 0.17184803 0.30893765 2 47 Zn 0.97430813 0.67207822 0.30884510 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31923149 0.50290643 0.39175713 4 133 Al 0.64890837 0.00247386 0.39175746 4 134 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 -4.5556 D Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2885 -118090.2848 -118090.2848 0.0206 -4.2279 Dipole moment in unit cell = 0.0000 -0.0000 -4.7843 D Electric field for dipole correction = 0.000000 0.000000 0.001322 Ry/Bohr/e siesta: 2 -118090.2888 -118090.2848 -118090.2848 0.0044 -4.2278 Dipole moment in unit cell = 0.0000 -0.0000 -4.6893 D Electric field for dipole correction = 0.000000 0.000000 0.001296 Ry/Bohr/e siesta: 3 -118090.2871 -118090.2852 -118090.2852 0.0081 -4.2255 Dipole moment in unit cell = 0.0000 -0.0000 -4.5913 D Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e siesta: 4 -118090.2875 -118090.2867 -118090.2867 0.0020 -4.2322 Dipole moment in unit cell = 0.0000 -0.0000 -4.5873 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 5 -118090.2875 -118090.2868 -118090.2868 0.0017 -4.2317 Dipole moment in unit cell = 0.0000 -0.0000 -4.6145 D Electric field for dipole correction = 0.000000 0.000000 0.001275 Ry/Bohr/e siesta: 6 -118090.2872 -118090.2869 -118090.2869 0.0004 -4.2302 Dipole moment in unit cell = 0.0000 -0.0000 -4.6133 D Electric field for dipole correction = 0.000000 0.000000 0.001275 Ry/Bohr/e siesta: E_KS(eV) = -118090.2871 siesta: Atomic forces (eV/Ang): 1 -0.013028 -0.007789 -0.025582 2 -0.010229 -0.014375 -0.022034 3 -0.021065 -0.006434 0.025492 4 0.009620 -0.000050 -0.011375 5 0.034400 -0.108499 0.031905 6 0.022212 0.052536 0.013309 7 -0.008729 -0.007521 -0.013425 8 -0.025630 0.008929 -0.023616 9 0.015649 -0.009014 -0.043784 10 -0.002113 0.022310 0.000844 11 -0.032460 0.020915 -0.022981 12 -0.005544 0.040275 0.015044 13 -0.006526 0.024685 0.021549 14 0.017240 0.007472 -0.043808 15 -0.007432 0.020215 0.014046 16 0.039729 -0.015110 0.023578 17 0.015817 0.003324 -0.039708 18 -0.020340 -0.013728 -0.005347 19 0.013828 0.042515 -0.033090 20 -0.036159 -0.069090 -0.042409 21 0.032516 0.016476 -0.052990 22 -0.021942 -0.018632 0.027623 23 -0.011436 -0.008510 0.016893 24 0.027990 -0.019687 0.017988 25 0.001653 -0.001908 -0.027955 26 -0.007663 0.004551 -0.038513 27 0.002186 -0.048515 -0.007481 28 0.007686 -0.024403 0.001731 29 0.009635 0.007810 -0.085302 30 -0.008027 -0.022820 -0.006037 31 -0.002219 0.027616 0.012934 32 -0.000229 0.019059 -0.001919 33 -0.027771 -0.012424 0.029970 34 0.022392 -0.044835 -0.030246 35 -0.004026 -0.026854 0.003659 36 0.029359 -0.004070 -0.004460 37 -0.007939 0.017133 0.008729 38 -0.000833 -0.058364 -0.005957 39 0.003519 -0.035573 -0.018444 40 0.013986 -0.018639 0.001751 41 0.005751 -0.029259 0.012932 42 -0.018441 0.015754 -0.002753 43 -0.051496 -0.028763 -0.024102 44 -0.002544 0.020925 -0.009321 45 0.042055 0.045917 -0.017091 46 -0.006825 0.036327 0.016411 47 -0.031921 -0.002281 0.009748 48 0.008750 -0.024755 0.004509 49 -0.080088 -0.074770 0.951824 50 -0.026888 0.011288 0.248757 51 0.026198 0.015082 0.278758 52 0.077550 -0.069386 0.965738 53 0.039984 -0.057732 0.396892 54 -0.036318 -0.070979 0.382320 55 -0.039465 0.093361 0.529059 56 0.007775 0.029616 0.175676 57 0.089845 0.090127 0.599098 58 -0.094417 0.083460 0.585562 59 -0.016950 0.032109 0.194356 60 0.044014 0.085335 0.471073 61 0.049527 0.038458 -0.017563 62 0.072746 -0.082944 -0.092557 63 0.014407 0.008029 -0.049505 64 -0.007037 0.002191 -0.066215 65 -0.061974 -0.082223 -0.095180 66 -0.052770 0.029882 -0.018753 67 -0.028762 0.000434 -0.192310 68 -0.091719 0.044147 -0.261878 69 -0.059521 -0.011502 -0.172962 70 0.070833 0.001518 -0.177027 71 0.090596 0.029578 -0.264075 72 0.024826 0.019119 -0.196929 73 -0.009189 0.008445 0.039876 74 -0.010504 0.009555 0.025780 75 0.003766 0.007413 0.063794 76 0.002185 0.007267 0.069744 77 0.010408 0.009568 0.018964 78 0.012672 0.006533 0.038999 79 0.007697 0.001503 0.091605 80 0.015385 -0.004830 0.060823 81 0.007254 0.006060 0.048649 82 -0.007809 0.004242 0.050456 83 -0.012989 -0.001645 0.063424 84 -0.005274 -0.004199 0.098026 85 0.005376 0.040034 0.059890 86 -0.002976 0.042765 0.059564 87 -0.015440 0.035133 0.048969 88 -0.012516 0.045074 0.048183 89 0.008015 0.041655 0.051877 90 0.012430 0.031807 0.047078 91 -0.012844 -0.016641 -0.133888 92 -0.005608 -0.019672 -0.131019 93 0.005634 -0.016108 -0.129292 94 0.015123 -0.022975 -0.141923 95 0.006280 -0.024467 -0.148880 96 -0.010040 -0.021747 -0.145108 97 0.003216 0.023426 0.172084 98 0.003341 0.019784 0.170592 99 -0.001008 0.022344 0.167125 100 0.000805 0.021148 0.166597 101 -0.001673 0.020399 0.171175 102 -0.002507 0.022472 0.173090 103 0.000463 -0.019341 0.025436 104 -0.000800 -0.019805 0.028286 105 -0.002310 -0.018392 0.029807 106 0.000640 -0.018464 0.028662 107 0.002210 -0.018334 0.028424 108 0.001415 -0.018573 0.025753 109 0.000180 -0.167436 -0.175475 110 -0.000457 -0.166050 -0.176283 111 -0.002177 -0.168599 -0.172996 112 -0.001930 -0.165582 -0.174190 113 0.000909 -0.166052 -0.174955 114 0.001474 -0.168157 -0.173580 115 -0.001297 0.067844 -0.204383 116 0.000069 0.068297 -0.203782 117 0.001833 0.068253 -0.204751 118 0.000486 0.067002 -0.207948 119 -0.000839 0.065771 -0.208039 120 -0.002422 0.068532 -0.204911 121 -0.000202 0.066651 -0.341303 122 -0.000012 0.066578 -0.338898 123 -0.000516 0.067275 -0.336430 124 -0.000423 0.067571 -0.335928 125 0.000623 0.066174 -0.349579 126 0.000670 0.064918 -0.350982 127 -0.000012 -0.029763 -0.204710 128 0.000023 -0.030154 -0.207213 129 -0.000040 -0.030760 -0.209734 130 -0.000119 -0.030721 -0.209401 131 0.000069 -0.028755 -0.196398 132 0.000029 -0.028701 -0.195693 133 -0.012483 -0.098494 0.005338 134 0.064375 0.064591 -0.055789 ---------------------------------------- Tot 0.054435 -0.291288 -0.440315 ---------------------------------------- Max 0.965738 Res 0.123319 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.108499 constrained Stress-tensor-Voigt (kbar): -18.01 -18.13 -7.98 0.00 -0.63 -0.04 (Free)E + p*V (eV/cell) -118041.6264 Target enthalpy (eV/cell) -118090.2871 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.755 1.812 -0.018 1.736 1.744 1.732 -0.096 -0.084 -0.098 0.006 0.005 0.003 0.006 0.008 2 6.757 1.812 -0.019 1.738 1.745 1.733 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 3 6.782 1.859 -0.036 1.668 1.867 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.781 1.860 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.759 1.807 -0.018 1.718 1.747 1.755 -0.099 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.766 1.882 -0.042 1.672 1.793 1.708 -0.074 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.790 1.842 -0.030 1.691 1.925 1.640 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.768 1.817 -0.022 1.741 1.746 1.742 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.767 1.816 -0.022 1.740 1.745 1.742 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.690 1.928 1.641 -0.081 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.768 1.881 -0.042 1.673 1.795 1.709 -0.074 -0.125 -0.084 0.005 0.007 0.008 0.008 0.006 12 6.764 1.809 -0.019 1.724 1.748 1.754 -0.101 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.764 1.717 1.756 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.821 1.858 -0.045 1.778 1.734 1.775 -0.109 -0.099 -0.107 0.006 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.039 1.759 1.741 1.746 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.793 1.858 -0.039 1.758 1.742 1.747 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.820 1.858 -0.044 1.778 1.733 1.775 -0.109 -0.099 -0.107 0.006 0.008 0.006 0.008 0.007 30 6.785 1.857 -0.038 1.764 1.716 1.756 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.817 1.860 -0.045 1.775 1.731 1.776 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.818 1.860 -0.045 1.775 1.731 1.776 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.783 1.862 -0.040 1.733 1.754 1.738 -0.095 -0.106 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.823 1.860 -0.046 1.773 1.739 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.823 1.860 -0.046 1.773 1.738 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 36 6.791 1.860 -0.040 1.740 1.756 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.829 1.854 -0.042 1.774 1.756 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.771 1.759 1.771 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -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 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.173 0.389 0.196 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.168 0.300 0.300 1.981 1.968 1.968 1.981 1.971 0.005 0.007 0.008 0.006 0.003 0.226 0.233 0.208 15 11.192 0.368 0.219 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.221 17 11.167 0.302 0.299 1.981 1.968 1.968 1.981 1.971 0.005 0.007 0.008 0.007 0.003 0.226 0.233 0.207 18 11.173 0.388 0.196 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.223 19 11.174 0.303 0.304 1.973 1.976 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.234 0.219 20 11.175 0.302 0.305 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 21 11.209 0.362 0.233 1.972 1.981 1.973 1.983 1.973 0.006 0.005 0.006 0.002 0.006 0.240 0.232 0.234 22 11.165 0.318 0.288 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.005 0.209 0.232 0.217 23 11.165 0.320 0.287 1.972 1.979 1.969 1.971 1.979 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.216 24 11.208 0.351 0.238 1.973 1.979 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.234 0.441 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.227 0.232 38 11.179 0.352 0.225 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.182 0.355 0.224 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 40 11.237 0.445 0.180 1.978 1.981 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.190 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.189 0.365 0.220 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.230 43 11.188 0.371 0.215 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.192 0.340 0.239 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.235 45 11.196 0.344 0.238 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.236 46 11.187 0.370 0.216 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.218 0.390 0.212 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 48 11.214 0.387 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.232 0.232 0.233 61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.232 63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.234 0.230 72 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.069 0.501 0.035 0.207 0.245 0.206 0.113 0.072 0.115 0.145 0.110 0.067 0.109 0.144 134 2.071 0.505 0.035 0.208 0.245 0.206 0.114 0.071 0.114 0.145 0.110 0.067 0.108 0.143 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 382 MB siesta: ============================== Begin CG move = 70 ============================== outcoor: Atomic coordinates (fractional): 0.46482820 0.42276720 0.38141157 1 1 O 0.50370816 0.92224321 0.38126934 1 2 O 0.99168637 0.17264871 0.38143020 1 3 O 0.97568540 0.67249681 0.38092507 1 4 O 0.64576879 0.14961789 0.38042096 1 5 O 0.65101474 0.66533457 0.38231837 1 6 O 0.81399684 0.41235308 0.38057189 1 7 O 0.79947171 0.93138152 0.38105966 1 8 O 0.16885237 0.43119778 0.38126170 1 9 O 0.15461337 0.91128680 0.38087535 1 10 O 0.31895098 0.16561542 0.38262428 1 11 O 0.32151931 0.64946865 0.38038782 1 12 O 0.64953684 0.32870725 0.37144982 2 13 Zn 0.66185664 0.80944771 0.36190467 2 14 Zn 0.98459303 0.33751814 0.36994650 2 15 Zn 0.98381789 0.83763428 0.36987786 2 16 Zn 0.30655023 0.30940078 0.36206262 2 17 Zn 0.31935501 0.82878851 0.37138807 2 18 Zn 0.45347327 0.08744004 0.36101069 2 19 Zn 0.51484348 0.58786406 0.36113622 2 20 Zn 0.15129155 0.07854460 0.37187675 2 21 Zn 0.12082036 0.59863457 0.36159573 2 22 Zn 0.84812565 0.09853022 0.36160600 2 23 Zn 0.81717013 0.57863432 0.37009150 2 24 Zn 0.64619856 0.33052217 0.32749041 1 25 O 0.65346273 0.83072793 0.32184126 1 26 O 0.98915334 0.33627349 0.32591169 1 27 O 0.97942210 0.83622013 0.32584695 1 28 O 0.31538644 0.33065547 0.32200797 1 29 O 0.32243337 0.83038170 0.32742655 1 30 O 0.48329025 0.08265241 0.32104516 1 31 O 0.48545271 0.58274220 0.32113051 1 32 O 0.15164083 0.08115357 0.32531617 1 33 O 0.14922014 0.58961138 0.32151131 1 34 O 0.81961834 0.08959565 0.32151467 1 35 O 0.81705028 0.58098142 0.32479295 1 36 O 0.81705239 0.41236521 0.31132505 2 37 Zn 0.81982650 0.92084706 0.30894063 2 38 Zn 0.14901097 0.42070779 0.30900427 2 39 Zn 0.15163636 0.91293960 0.31142228 2 40 Zn 0.48614866 0.41202483 0.30914567 2 41 Zn 0.48252410 0.91187646 0.30913978 2 42 Zn 0.65063351 0.17199383 0.30818981 2 43 Zn 0.65972192 0.66204764 0.30721705 2 44 Zn 0.30825605 0.16182732 0.30730631 2 45 Zn 0.31837195 0.67172374 0.30805573 2 46 Zn 0.99491571 0.17182777 0.30892888 2 47 Zn 0.97433271 0.67205647 0.30884215 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31921075 0.50291464 0.39176268 4 133 Al 0.64891994 0.00256755 0.39175587 4 134 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 -4.6161 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 -118090.2874 -118090.2874 -118090.2874 0.0014 -4.2298 Dipole moment in unit cell = 0.0000 -0.0000 -4.5561 D Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e siesta: 2 -118090.2878 -118090.2877 -118090.2877 0.0009 -4.2273 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: 3 -118090.2874 -118090.2874 -118090.2874 0.0006 -4.2312 Dipole moment in unit cell = 0.0000 -0.0000 -4.6067 D Electric field for dipole correction = 0.000000 0.000000 0.001273 Ry/Bohr/e siesta: 4 -118090.2873 -118090.2873 -118090.2873 0.0002 -4.2334 Dipole moment in unit cell = 0.0000 -0.0000 -4.6058 D Electric field for dipole correction = 0.000000 0.000000 0.001273 Ry/Bohr/e siesta: E_KS(eV) = -118090.2874 siesta: Atomic forces (eV/Ang): 1 -0.011204 -0.009283 -0.025851 2 0.000018 -0.008579 -0.021324 3 -0.020009 -0.004547 0.026203 4 0.007916 -0.002002 -0.009272 5 0.033443 -0.086495 0.027825 6 0.019253 0.046380 0.007793 7 -0.008662 -0.006253 -0.012804 8 -0.014234 0.006274 -0.024571 9 0.013127 -0.009800 -0.042872 10 -0.001576 0.021000 0.003279 11 -0.028227 0.024527 -0.021182 12 -0.005268 0.026385 0.018649 13 -0.008257 0.020458 0.020648 14 0.021665 0.004601 -0.049014 15 -0.005209 0.018042 0.012714 16 0.034409 -0.010886 0.021271 17 0.021026 -0.001093 -0.049156 18 -0.012254 -0.011915 0.001521 19 0.018712 0.035965 -0.025265 20 -0.032022 -0.059816 -0.039689 21 0.031423 0.017477 -0.052298 22 -0.023819 -0.018997 0.020870 23 0.001528 -0.000774 0.008381 24 0.019841 -0.013335 0.020588 25 0.000737 -0.007009 -0.026114 26 -0.009527 0.003536 -0.041100 27 0.001741 -0.042218 -0.004701 28 0.008944 -0.023949 0.004227 29 0.009848 0.006959 -0.077446 30 -0.004814 -0.019481 -0.004826 31 -0.002954 0.025837 0.006899 32 -0.000699 0.017787 -0.000556 33 -0.021366 -0.008587 0.028179 34 0.018287 -0.043011 -0.029236 35 -0.006875 -0.027546 0.003576 36 0.021677 -0.002167 -0.002648 37 -0.006091 0.015448 0.007101 38 -0.002152 -0.043625 -0.007663 39 0.005042 -0.027944 -0.018537 40 0.009969 -0.013762 0.001004 41 0.009005 -0.018109 0.010357 42 -0.023592 0.016350 -0.007531 43 -0.042461 -0.024508 -0.023269 44 -0.002348 0.017827 -0.007731 45 0.033400 0.038808 -0.014963 46 -0.006829 0.029806 0.015535 47 -0.028492 -0.003689 0.010820 48 0.010622 -0.012047 0.007704 49 -0.080425 -0.074555 0.951622 50 -0.027199 0.010843 0.249300 51 0.026500 0.014949 0.280146 52 0.077929 -0.069676 0.964926 53 0.040014 -0.057715 0.398133 54 -0.036329 -0.070752 0.385376 55 -0.040196 0.093033 0.532017 56 0.007978 0.029544 0.176629 57 0.089633 0.089934 0.596979 58 -0.094516 0.083226 0.584924 59 -0.016583 0.031835 0.194731 60 0.044442 0.085257 0.472144 61 0.049069 0.038642 -0.016988 62 0.072954 -0.083312 -0.092897 63 0.015101 0.008319 -0.049400 64 -0.007573 0.002255 -0.065767 65 -0.062204 -0.082596 -0.095162 66 -0.052248 0.029774 -0.018328 67 -0.028949 0.000981 -0.192466 68 -0.092152 0.043757 -0.261780 69 -0.059574 -0.011339 -0.173178 70 0.071171 0.001639 -0.177099 71 0.090740 0.029163 -0.263775 72 0.025006 0.019236 -0.196913 73 -0.009368 0.008316 0.039911 74 -0.010446 0.009733 0.025839 75 0.003727 0.007386 0.064049 76 0.002215 0.007331 0.069799 77 0.010588 0.009641 0.019047 78 0.012683 0.006491 0.038958 79 0.007769 0.001428 0.091693 80 0.015555 -0.004747 0.060821 81 0.007288 0.006016 0.048530 82 -0.007914 0.004090 0.050432 83 -0.013116 -0.001702 0.063310 84 -0.005368 -0.004139 0.098276 85 0.005346 0.040083 0.059933 86 -0.002925 0.042759 0.059501 87 -0.015463 0.035144 0.048807 88 -0.012574 0.045066 0.048195 89 0.008071 0.041711 0.051801 90 0.012416 0.031781 0.046963 91 -0.012869 -0.016619 -0.133867 92 -0.005607 -0.019687 -0.130952 93 0.005625 -0.016160 -0.129221 94 0.015157 -0.022948 -0.141960 95 0.006322 -0.024462 -0.148872 96 -0.010080 -0.021771 -0.145247 97 0.003209 0.023420 0.172140 98 0.003357 0.019773 0.170661 99 -0.000985 0.022330 0.167187 100 0.000790 0.021152 0.166677 101 -0.001691 0.020366 0.171255 102 -0.002492 0.022469 0.173153 103 0.000470 -0.019314 0.025489 104 -0.000803 -0.019801 0.028348 105 -0.002304 -0.018400 0.029855 106 0.000652 -0.018454 0.028673 107 0.002203 -0.018334 0.028459 108 0.001409 -0.018566 0.025813 109 0.000183 -0.167403 -0.175494 110 -0.000465 -0.166017 -0.176295 111 -0.002179 -0.168567 -0.173023 112 -0.001927 -0.165557 -0.174202 113 0.000908 -0.166021 -0.174971 114 0.001477 -0.168132 -0.173607 115 -0.001294 0.067811 -0.204392 116 0.000067 0.068259 -0.203811 117 0.001833 0.068225 -0.204768 118 0.000487 0.066975 -0.207969 119 -0.000839 0.065745 -0.208057 120 -0.002420 0.068496 -0.204929 121 -0.000205 0.066660 -0.341231 122 -0.000013 0.066588 -0.338833 123 -0.000512 0.067287 -0.336375 124 -0.000417 0.067586 -0.335853 125 0.000625 0.066179 -0.349520 126 0.000662 0.064936 -0.350911 127 -0.000012 -0.029771 -0.204790 128 0.000023 -0.030161 -0.207291 129 -0.000041 -0.030768 -0.209813 130 -0.000119 -0.030730 -0.209481 131 0.000069 -0.028763 -0.196476 132 0.000028 -0.028711 -0.195773 133 -0.010584 -0.083973 0.007396 134 0.046807 0.038823 -0.048141 ---------------------------------------- Tot 0.078273 -0.245142 -0.426455 ---------------------------------------- Max 0.964926 Res 0.123072 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.086495 constrained Stress-tensor-Voigt (kbar): -18.02 -18.14 -7.98 0.00 -0.62 -0.03 (Free)E + p*V (eV/cell) -118041.6098 Target enthalpy (eV/cell) -118090.2874 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.755 1.812 -0.018 1.736 1.744 1.732 -0.096 -0.084 -0.098 0.006 0.005 0.003 0.006 0.008 2 6.757 1.812 -0.019 1.738 1.745 1.733 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 3 6.782 1.859 -0.036 1.668 1.868 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.781 1.859 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.760 1.808 -0.018 1.718 1.747 1.755 -0.099 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.766 1.882 -0.042 1.672 1.793 1.708 -0.074 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.790 1.842 -0.030 1.691 1.925 1.640 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.768 1.817 -0.022 1.741 1.746 1.743 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.767 1.817 -0.022 1.740 1.745 1.742 -0.096 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.690 1.928 1.641 -0.081 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.768 1.881 -0.042 1.673 1.795 1.709 -0.074 -0.125 -0.084 0.005 0.007 0.008 0.008 0.006 12 6.763 1.809 -0.019 1.724 1.748 1.754 -0.101 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.764 1.717 1.756 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.821 1.858 -0.045 1.778 1.734 1.775 -0.109 -0.099 -0.107 0.006 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.039 1.759 1.741 1.746 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.793 1.858 -0.039 1.758 1.742 1.747 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.820 1.858 -0.044 1.778 1.733 1.775 -0.109 -0.099 -0.107 0.006 0.008 0.006 0.008 0.007 30 6.785 1.857 -0.038 1.764 1.716 1.756 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.817 1.860 -0.045 1.775 1.731 1.776 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.818 1.860 -0.045 1.775 1.731 1.776 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.783 1.862 -0.040 1.733 1.754 1.738 -0.095 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.823 1.860 -0.046 1.773 1.739 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.823 1.860 -0.046 1.773 1.738 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 36 6.791 1.860 -0.040 1.740 1.756 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.829 1.854 -0.042 1.774 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.771 1.759 1.771 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -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 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.173 0.389 0.196 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.168 0.301 0.300 1.981 1.968 1.968 1.981 1.971 0.005 0.007 0.008 0.006 0.003 0.226 0.233 0.208 15 11.192 0.368 0.219 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.221 17 11.167 0.302 0.299 1.981 1.968 1.968 1.981 1.971 0.005 0.007 0.008 0.007 0.003 0.226 0.233 0.207 18 11.172 0.388 0.196 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.223 19 11.173 0.303 0.304 1.973 1.976 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.216 0.233 0.219 20 11.175 0.303 0.305 1.973 1.977 1.967 1.970 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 21 11.209 0.362 0.233 1.972 1.981 1.973 1.983 1.973 0.006 0.005 0.006 0.002 0.006 0.240 0.232 0.233 22 11.165 0.318 0.288 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.005 0.209 0.232 0.217 23 11.165 0.320 0.287 1.972 1.979 1.969 1.971 1.979 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.216 24 11.208 0.351 0.238 1.973 1.979 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.234 0.441 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.227 0.232 38 11.180 0.353 0.225 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.182 0.355 0.224 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 40 11.237 0.444 0.180 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.190 0.367 0.218 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.189 0.366 0.219 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.230 43 11.188 0.372 0.215 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.192 0.340 0.239 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.235 45 11.196 0.344 0.238 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.236 46 11.187 0.370 0.216 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.217 0.390 0.212 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 48 11.214 0.387 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.233 61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.232 63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.228 68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.233 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.231 0.234 0.230 72 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.069 0.501 0.035 0.207 0.245 0.206 0.113 0.072 0.115 0.145 0.110 0.067 0.109 0.144 134 2.070 0.504 0.035 0.208 0.245 0.206 0.113 0.071 0.114 0.145 0.110 0.067 0.108 0.143 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 27. Mean atomic displacement = 0.0048 * Maximum dynamic memory allocated = 383 MB siesta: ============================== Begin CG move = 71 ============================== outcoor: Atomic coordinates (fractional): 0.46484046 0.42262814 0.38131559 1 1 O 0.50388423 0.92213593 0.38117810 1 2 O 0.99162706 0.17266446 0.38154778 1 3 O 0.97570884 0.67246601 0.38094441 1 4 O 0.64601128 0.14924336 0.38050338 1 5 O 0.65110937 0.66573812 0.38226568 1 6 O 0.81397487 0.41233170 0.38053986 1 7 O 0.79957772 0.93128963 0.38096291 1 8 O 0.16894764 0.43116624 0.38115228 1 9 O 0.15472614 0.91133775 0.38092179 1 10 O 0.31898566 0.16611160 0.38257467 1 11 O 0.32167730 0.64938199 0.38040932 1 12 O 0.64947875 0.32875278 0.37147753 2 13 Zn 0.66212235 0.80940975 0.36168864 2 14 Zn 0.98466667 0.33759654 0.36996111 2 15 Zn 0.98395209 0.83763955 0.36989991 2 16 Zn 0.30675960 0.30934781 0.36183186 2 17 Zn 0.31953915 0.82874809 0.37139976 2 18 Zn 0.45384624 0.08755831 0.36102004 2 19 Zn 0.51464671 0.58769180 0.36110072 2 20 Zn 0.15153140 0.07864335 0.37184786 2 21 Zn 0.12057347 0.59854671 0.36159466 2 22 Zn 0.84833480 0.09865229 0.36161197 2 23 Zn 0.81717827 0.57862627 0.37014286 2 24 Zn 0.64613278 0.33025883 0.32746012 1 25 O 0.65335961 0.83079968 0.32168052 1 26 O 0.98923552 0.33641374 0.32592333 1 27 O 0.97946252 0.83628820 0.32587598 1 28 O 0.31550160 0.33072089 0.32185180 1 29 O 0.32252249 0.83036309 0.32743289 1 30 O 0.48332696 0.08279025 0.32100086 1 31 O 0.48527946 0.58285532 0.32114733 1 32 O 0.15165809 0.08131488 0.32539767 1 33 O 0.14900836 0.58958561 0.32145296 1 34 O 0.81960857 0.08956340 0.32153473 1 35 O 0.81681572 0.58107320 0.32483829 1 36 O 0.81699248 0.41246143 0.31133744 2 37 Zn 0.81978730 0.92090931 0.30891906 2 38 Zn 0.14917107 0.42074594 0.30895427 2 39 Zn 0.15162716 0.91302410 0.31142999 2 40 Zn 0.48629440 0.41209418 0.30914558 2 41 Zn 0.48227922 0.91197600 0.30909404 2 42 Zn 0.65063482 0.17197423 0.30810127 2 43 Zn 0.65953353 0.66206128 0.30720260 2 44 Zn 0.30835530 0.16185003 0.30728553 2 45 Zn 0.31825631 0.67176958 0.30805104 2 46 Zn 0.99485655 0.17190102 0.30898323 2 47 Zn 0.97428661 0.67209070 0.30886564 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31923937 0.50241550 0.39174653 4 133 Al 0.64916340 0.00234832 0.39170157 4 134 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 -4.6017 D Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2911 -118090.3027 -118090.3027 0.0062 -4.2278 Dipole moment in unit cell = 0.0000 -0.0000 -4.7055 D Electric field for dipole correction = 0.000000 0.000000 0.001301 Ry/Bohr/e siesta: 2 -118090.2911 -118090.2894 -118090.2894 0.0026 -4.2302 Dipole moment in unit cell = 0.0000 -0.0000 -4.6652 D Electric field for dipole correction = 0.000000 0.000000 0.001289 Ry/Bohr/e siesta: 3 -118090.2904 -118090.2945 -118090.2945 0.0017 -4.2255 Dipole moment in unit cell = 0.0000 -0.0000 -4.5984 D Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e siesta: 4 -118090.2907 -118090.2916 -118090.2916 0.0008 -4.2269 Dipole moment in unit cell = 0.0000 -0.0000 -4.5978 D Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e siesta: 5 -118090.2907 -118090.2915 -118090.2915 0.0008 -4.2269 Dipole moment in unit cell = 0.0000 -0.0000 -4.6264 D Electric field for dipole correction = 0.000000 0.000000 0.001279 Ry/Bohr/e siesta: 6 -118090.2905 -118090.2904 -118090.2904 0.0003 -4.2305 Dipole moment in unit cell = 0.0000 -0.0000 -4.6196 D Electric field for dipole correction = 0.000000 0.000000 0.001277 Ry/Bohr/e siesta: E_KS(eV) = -118090.2905 siesta: Atomic forces (eV/Ang): 1 0.011685 -0.025460 -0.031519 2 -0.006182 0.004581 -0.027582 3 0.000162 -0.001697 0.012863 4 0.005286 0.006298 -0.002828 5 0.029793 0.011153 -0.018004 6 -0.021931 0.010852 -0.023662 7 -0.010717 -0.009025 -0.003168 8 -0.001587 -0.005603 -0.035885 9 -0.008324 -0.029442 -0.055240 10 0.012044 0.023417 -0.006938 11 -0.004199 0.005084 -0.034479 12 -0.013522 -0.047153 0.027773 13 -0.006827 -0.018346 0.011974 14 -0.001866 0.020741 0.034151 15 -0.004057 -0.021007 0.012189 16 0.021814 -0.005309 0.017011 17 -0.012497 0.015891 -0.006469 18 -0.044426 -0.007738 0.002404 19 -0.030222 0.029878 -0.013507 20 0.035263 0.006241 0.029301 21 -0.018500 0.005115 -0.023050 22 0.033223 -0.015920 0.002292 23 -0.011556 -0.012365 0.019624 24 0.003709 -0.000118 0.008374 25 0.006608 0.016367 -0.013584 26 -0.012456 0.009849 -0.028676 27 0.002180 -0.044323 -0.009901 28 0.002389 -0.024924 -0.009938 29 0.005811 0.011816 -0.063774 30 -0.017593 -0.012924 -0.009717 31 -0.006581 0.019615 0.025613 32 0.005869 0.004827 -0.033052 33 -0.009832 -0.011538 0.007437 34 0.032652 -0.038844 0.009011 35 -0.012867 -0.017684 -0.005316 36 0.033768 -0.003942 -0.013779 37 0.004888 0.002187 0.012655 38 0.018861 -0.054571 -0.000634 39 -0.028991 -0.030677 -0.006337 40 0.012691 -0.016903 0.007498 41 0.016609 -0.019783 -0.000597 42 -0.010056 0.007489 0.017822 43 -0.028136 -0.027937 -0.022872 44 0.013957 0.001229 -0.004096 45 0.007969 0.015770 -0.010006 46 -0.007735 0.026851 0.014540 47 -0.018385 -0.017437 -0.007870 48 -0.002422 -0.023243 0.002078 49 -0.081381 -0.074655 0.953906 50 -0.025551 0.013643 0.238474 51 0.026134 0.014010 0.258749 52 0.079283 -0.066822 0.970438 53 0.042765 -0.056579 0.394430 54 -0.039316 -0.067046 0.366420 55 -0.039605 0.091644 0.506476 56 0.006240 0.027247 0.167229 57 0.090250 0.089411 0.609664 58 -0.096380 0.084514 0.587643 59 -0.016714 0.029038 0.185200 60 0.044841 0.086366 0.469108 61 0.054915 0.037238 -0.019124 62 0.074171 -0.081931 -0.091906 63 0.012087 0.006600 -0.053798 64 -0.007536 0.001909 -0.066979 65 -0.065157 -0.080801 -0.095497 66 -0.054197 0.031546 -0.017515 67 -0.028042 0.002153 -0.192635 68 -0.092691 0.042063 -0.263827 69 -0.060144 -0.012975 -0.171791 70 0.070041 -0.000876 -0.176569 71 0.090816 0.034266 -0.265651 72 0.026219 0.017637 -0.195315 73 -0.010053 0.008570 0.040259 74 -0.010761 0.009504 0.025075 75 0.004099 0.007681 0.065309 76 0.002145 0.007300 0.069165 77 0.010942 0.009445 0.019006 78 0.012851 0.006354 0.038576 79 0.007906 0.001030 0.092062 80 0.015523 -0.004392 0.061229 81 0.007266 0.006102 0.048344 82 -0.007642 0.004648 0.050226 83 -0.013123 -0.002532 0.064115 84 -0.005633 -0.003772 0.098656 85 0.005492 0.040287 0.060253 86 -0.003032 0.042559 0.060057 87 -0.015906 0.035285 0.048529 88 -0.012564 0.044690 0.048337 89 0.008381 0.041818 0.050819 90 0.012527 0.031327 0.047199 91 -0.013107 -0.016340 -0.133877 92 -0.005842 -0.019754 -0.131205 93 0.005963 -0.015714 -0.129230 94 0.015411 -0.023142 -0.142020 95 0.006206 -0.023996 -0.148856 96 -0.010091 -0.022178 -0.145567 97 0.003333 0.023390 0.172308 98 0.003371 0.019888 0.170564 99 -0.001004 0.022298 0.167195 100 0.000799 0.021215 0.166496 101 -0.001774 0.020361 0.171427 102 -0.002528 0.022597 0.173070 103 0.000385 -0.019457 0.025426 104 -0.000880 -0.019779 0.028396 105 -0.002285 -0.018538 0.029906 106 0.000649 -0.018393 0.028869 107 0.002268 -0.018448 0.028433 108 0.001466 -0.018537 0.025773 109 0.000171 -0.167372 -0.175674 110 -0.000463 -0.165959 -0.176274 111 -0.002237 -0.168598 -0.173100 112 -0.001966 -0.165509 -0.174184 113 0.000982 -0.166020 -0.175078 114 0.001510 -0.168100 -0.173562 115 -0.001300 0.067872 -0.204400 116 0.000092 0.068170 -0.203818 117 0.001877 0.068317 -0.204852 118 0.000534 0.066857 -0.208046 119 -0.000881 0.065825 -0.208134 120 -0.002498 0.068395 -0.204990 121 -0.000204 0.066700 -0.340832 122 -0.000011 0.066703 -0.338457 123 -0.000531 0.067318 -0.335967 124 -0.000449 0.067668 -0.335488 125 0.000647 0.066223 -0.349123 126 0.000676 0.065017 -0.350558 127 -0.000012 -0.029838 -0.205254 128 0.000022 -0.030218 -0.207759 129 -0.000043 -0.030836 -0.210277 130 -0.000119 -0.030789 -0.209949 131 0.000071 -0.028831 -0.196940 132 0.000028 -0.028772 -0.196242 133 -0.013403 0.019739 -0.013072 134 0.032756 -0.033302 -0.025841 ---------------------------------------- Tot 0.002814 -0.329025 -0.404291 ---------------------------------------- Max 0.970438 Res 0.122425 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.063774 constrained Stress-tensor-Voigt (kbar): -18.00 -18.11 -8.05 0.00 -0.61 -0.02 (Free)E + p*V (eV/cell) -118041.5858 Target enthalpy (eV/cell) -118090.2905 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.756 1.812 -0.019 1.738 1.744 1.732 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.757 1.812 -0.019 1.738 1.745 1.732 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 3 6.781 1.860 -0.036 1.668 1.866 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.781 1.859 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.761 1.808 -0.018 1.721 1.747 1.755 -0.100 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.765 1.882 -0.042 1.672 1.792 1.708 -0.074 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.791 1.841 -0.030 1.691 1.925 1.640 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.769 1.817 -0.022 1.742 1.746 1.743 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.768 1.817 -0.022 1.741 1.745 1.743 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.689 1.928 1.641 -0.081 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.768 1.881 -0.042 1.673 1.795 1.709 -0.074 -0.125 -0.084 0.005 0.007 0.008 0.008 0.006 12 6.761 1.808 -0.018 1.721 1.747 1.754 -0.100 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.764 1.717 1.756 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.822 1.858 -0.045 1.778 1.735 1.776 -0.109 -0.099 -0.107 0.006 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.039 1.759 1.741 1.746 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.792 1.858 -0.039 1.758 1.742 1.747 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.821 1.858 -0.045 1.779 1.733 1.776 -0.109 -0.099 -0.107 0.006 0.008 0.006 0.008 0.007 30 6.785 1.857 -0.038 1.764 1.716 1.756 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.817 1.860 -0.045 1.775 1.731 1.775 -0.107 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.818 1.860 -0.045 1.775 1.731 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.783 1.862 -0.040 1.734 1.752 1.738 -0.095 -0.106 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.823 1.860 -0.046 1.772 1.739 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.823 1.860 -0.045 1.773 1.738 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.756 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.771 1.759 1.771 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.173 0.390 0.195 1.971 1.984 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.168 0.301 0.301 1.981 1.968 1.968 1.981 1.971 0.005 0.007 0.009 0.007 0.003 0.227 0.233 0.208 15 11.193 0.368 0.219 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 17 11.166 0.301 0.300 1.981 1.968 1.968 1.981 1.971 0.005 0.007 0.009 0.007 0.003 0.226 0.233 0.207 18 11.173 0.389 0.196 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.223 19 11.174 0.304 0.303 1.973 1.976 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 20 11.175 0.303 0.304 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 21 11.209 0.363 0.233 1.972 1.981 1.973 1.983 1.973 0.006 0.005 0.006 0.002 0.006 0.240 0.232 0.234 22 11.166 0.319 0.287 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.005 0.209 0.232 0.217 23 11.166 0.321 0.287 1.972 1.979 1.969 1.971 1.979 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.216 24 11.208 0.351 0.238 1.973 1.979 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.235 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.227 0.232 38 11.179 0.352 0.226 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.180 0.353 0.225 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.228 40 11.238 0.446 0.180 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.189 0.366 0.219 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.188 0.364 0.220 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.230 43 11.187 0.370 0.216 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.191 0.339 0.240 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.235 45 11.195 0.343 0.238 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.236 46 11.187 0.370 0.216 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.218 0.391 0.212 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 48 11.214 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.233 61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.232 63 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.069 0.502 0.035 0.208 0.245 0.206 0.113 0.072 0.114 0.145 0.110 0.067 0.109 0.144 134 2.068 0.502 0.035 0.208 0.245 0.206 0.113 0.072 0.114 0.145 0.111 0.067 0.108 0.143 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 383 MB siesta: ============================== Begin CG move = 72 ============================== outcoor: Atomic coordinates (fractional): 0.46486009 0.42240565 0.38116203 1 1 O 0.50416593 0.92196429 0.38103212 1 2 O 0.99153215 0.17268965 0.38173590 1 3 O 0.97574636 0.67241671 0.38097534 1 4 O 0.64639927 0.14864410 0.38063525 1 5 O 0.65126079 0.66638381 0.38218138 1 6 O 0.81393971 0.41229748 0.38048860 1 7 O 0.79974735 0.93114262 0.38080812 1 8 O 0.16910007 0.43111577 0.38097720 1 9 O 0.15490657 0.91141927 0.38099611 1 10 O 0.31904114 0.16690548 0.38249530 1 11 O 0.32193007 0.64924333 0.38044372 1 12 O 0.64938579 0.32882563 0.37152186 2 13 Zn 0.66254749 0.80934902 0.36134299 2 14 Zn 0.98478451 0.33772198 0.36998450 2 15 Zn 0.98416682 0.83764798 0.36993519 2 16 Zn 0.30709459 0.30926307 0.36146265 2 17 Zn 0.31983378 0.82868340 0.37141846 2 18 Zn 0.45444299 0.08774755 0.36103501 2 19 Zn 0.51433188 0.58741618 0.36104391 2 20 Zn 0.15191516 0.07880134 0.37180163 2 21 Zn 0.12017845 0.59840612 0.36159294 2 22 Zn 0.84866944 0.09884761 0.36162153 2 23 Zn 0.81719130 0.57861340 0.37022503 2 24 Zn 0.64602753 0.32983749 0.32741167 1 25 O 0.65319461 0.83091448 0.32142334 1 26 O 0.98936702 0.33663815 0.32594195 1 27 O 0.97952719 0.83639713 0.32592243 1 28 O 0.31568587 0.33082557 0.32160192 1 29 O 0.32266509 0.83033331 0.32744303 1 30 O 0.48338571 0.08301080 0.32092997 1 31 O 0.48500226 0.58303633 0.32117424 1 32 O 0.15168569 0.08157298 0.32552808 1 33 O 0.14866950 0.58954439 0.32135961 1 34 O 0.81959292 0.08951181 0.32156683 1 35 O 0.81644041 0.58122005 0.32491083 1 36 O 0.81689662 0.41261539 0.31135727 2 37 Zn 0.81972458 0.92100891 0.30888455 2 38 Zn 0.14942724 0.42080697 0.30887426 2 39 Zn 0.15161242 0.91315929 0.31144232 2 40 Zn 0.48652757 0.41220515 0.30914543 2 41 Zn 0.48188743 0.91213527 0.30902084 2 42 Zn 0.65063692 0.17194286 0.30795960 2 43 Zn 0.65923210 0.66208312 0.30717948 2 44 Zn 0.30851409 0.16188637 0.30725228 2 45 Zn 0.31807128 0.67184292 0.30804352 2 46 Zn 0.99476190 0.17201823 0.30907018 2 47 Zn 0.97421284 0.67214548 0.30890323 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31928516 0.50161686 0.39172069 4 133 Al 0.64955294 0.00199756 0.39161468 4 134 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 -4.5966 D Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2860 -118090.3046 -118090.3046 0.0261 -4.2338 Dipole moment in unit cell = 0.0000 -0.0000 -4.8678 D Electric field for dipole correction = 0.000000 0.000000 0.001345 Ry/Bohr/e siesta: 2 -118090.2862 -118090.2814 -118090.2814 0.0044 -4.2177 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: 3 -118090.2850 -118090.2860 -118090.2860 0.0048 -4.2206 Dipole moment in unit cell = 0.0000 -0.0000 -4.6081 D Electric field for dipole correction = 0.000000 0.000000 0.001274 Ry/Bohr/e siesta: 4 -118090.2849 -118090.2845 -118090.2845 0.0012 -4.2297 Dipole moment in unit cell = 0.0000 -0.0000 -4.6039 D Electric field for dipole correction = 0.000000 0.000000 0.001273 Ry/Bohr/e siesta: 5 -118090.2849 -118090.2845 -118090.2845 0.0011 -4.2340 Dipole moment in unit cell = 0.0000 -0.0000 -4.6531 D Electric field for dipole correction = 0.000000 0.000000 0.001286 Ry/Bohr/e siesta: 6 -118090.2844 -118090.2839 -118090.2839 0.0005 -4.2305 Dipole moment in unit cell = 0.0000 -0.0000 -4.6463 D Electric field for dipole correction = 0.000000 0.000000 0.001284 Ry/Bohr/e siesta: 7 -118090.2845 -118090.2841 -118090.2841 0.0003 -4.2298 Dipole moment in unit cell = 0.0000 -0.0000 -4.6495 D Electric field for dipole correction = 0.000000 0.000000 0.001285 Ry/Bohr/e siesta: E_KS(eV) = -118090.2840 siesta: Atomic forces (eV/Ang): 1 0.046506 -0.049558 -0.039668 2 -0.013985 0.027456 -0.037437 3 0.030771 0.005045 -0.015785 4 0.001052 0.019656 0.009033 5 0.019990 0.167069 -0.083006 6 -0.084728 -0.035951 -0.076265 7 -0.014416 -0.014797 0.012916 8 0.026912 -0.024617 -0.050760 9 -0.045180 -0.060611 -0.071498 10 0.033839 0.025897 -0.022633 11 0.033781 -0.020826 -0.058220 12 -0.025810 -0.162043 0.040170 13 0.006249 -0.083885 -0.007167 14 -0.042811 0.039334 0.203827 15 -0.001083 -0.082881 0.012993 16 0.010190 0.004073 0.015591 17 -0.063630 0.039436 0.159562 18 -0.068316 0.005043 0.018374 19 -0.114856 0.018332 0.004988 20 0.145575 0.128466 0.154084 21 -0.086760 -0.013835 0.028735 22 0.125390 -0.004813 -0.033966 23 -0.031506 -0.022278 0.032568 24 -0.031699 0.023846 -0.005213 25 0.015723 0.058998 0.005417 26 -0.019201 0.016988 -0.015177 27 0.003090 -0.048055 -0.019976 28 -0.008636 -0.027121 -0.035111 29 0.001860 0.017961 -0.049237 30 -0.038345 -0.002380 -0.018557 31 -0.013102 0.008770 0.056857 32 0.016213 -0.016417 -0.088998 33 0.006747 -0.015345 -0.032346 34 0.056333 -0.033629 0.067566 35 -0.022512 -0.000840 -0.021540 36 0.053891 -0.007072 -0.034982 37 0.021563 -0.025582 0.020531 38 0.055343 -0.066993 0.020866 39 -0.081537 -0.035261 0.016161 40 0.014896 -0.027602 0.020203 41 0.037435 -0.012615 -0.018400 42 0.001948 -0.006327 0.054508 43 -0.011800 -0.034382 -0.014663 44 0.043464 -0.024416 0.004302 45 -0.035736 -0.027934 0.006000 46 -0.004593 0.014306 0.011825 47 -0.004004 -0.034403 -0.043534 48 -0.017961 -0.027787 -0.028116 49 -0.083417 -0.074677 0.957677 50 -0.022439 0.018375 0.219638 51 0.025751 0.012651 0.222678 52 0.081663 -0.062106 0.979022 53 0.047611 -0.053945 0.388080 54 -0.044578 -0.060945 0.333804 55 -0.038379 0.089081 0.462506 56 0.003328 0.022605 0.151305 57 0.091032 0.088455 0.629990 58 -0.099777 0.086537 0.591637 59 -0.017211 0.024218 0.168625 60 0.045929 0.087854 0.463808 61 0.064441 0.034887 -0.022591 62 0.076231 -0.079610 -0.090352 63 0.007183 0.003829 -0.060055 64 -0.007416 0.001535 -0.068967 65 -0.069912 -0.077908 -0.096201 66 -0.057457 0.034447 -0.015819 67 -0.026800 0.003877 -0.192067 68 -0.093720 0.039310 -0.266952 69 -0.061018 -0.015569 -0.169424 70 0.068237 -0.004983 -0.175493 71 0.090992 0.042470 -0.268582 72 0.028294 0.014988 -0.191572 73 -0.011356 0.008993 0.040635 74 -0.011191 0.009158 0.023599 75 0.004818 0.008241 0.067233 76 0.001884 0.007272 0.067951 77 0.011568 0.009201 0.018711 78 0.013272 0.006032 0.037769 79 0.008202 0.000379 0.092526 80 0.015608 -0.003850 0.061669 81 0.007243 0.006185 0.047732 82 -0.007278 0.005445 0.049648 83 -0.013215 -0.004023 0.065144 84 -0.006105 -0.003074 0.099130 85 0.005710 0.040632 0.060877 86 -0.003182 0.042233 0.060962 87 -0.016656 0.035532 0.048015 88 -0.012597 0.044086 0.048505 89 0.008917 0.042016 0.049086 90 0.012701 0.030598 0.047545 91 -0.013485 -0.015904 -0.133770 92 -0.006221 -0.019855 -0.131342 93 0.006494 -0.015031 -0.128995 94 0.015814 -0.023447 -0.141949 95 0.006028 -0.023242 -0.148685 96 -0.010096 -0.022844 -0.145978 97 0.003503 0.023296 0.172540 98 0.003387 0.019983 0.170384 99 -0.001035 0.022181 0.167206 100 0.000806 0.021253 0.166223 101 -0.001897 0.020256 0.171670 102 -0.002580 0.022713 0.172878 103 0.000280 -0.019578 0.025314 104 -0.000976 -0.019613 0.028476 105 -0.002259 -0.018645 0.029961 106 0.000657 -0.018141 0.029156 107 0.002358 -0.018535 0.028330 108 0.001547 -0.018403 0.025733 109 0.000151 -0.167384 -0.175776 110 -0.000466 -0.165925 -0.176051 111 -0.002330 -0.168698 -0.173046 112 -0.002016 -0.165502 -0.173975 113 0.001096 -0.166079 -0.175066 114 0.001561 -0.168107 -0.173312 115 -0.001302 0.067994 -0.204271 116 0.000130 0.068033 -0.203703 117 0.001942 0.068500 -0.204860 118 0.000613 0.066685 -0.208020 119 -0.000939 0.065982 -0.208106 120 -0.002616 0.068250 -0.204954 121 -0.000204 0.066537 -0.341487 122 -0.000014 0.066648 -0.339153 123 -0.000569 0.067153 -0.336638 124 -0.000447 0.067610 -0.336220 125 0.000655 0.066068 -0.349776 126 0.000697 0.064939 -0.351279 127 -0.000012 -0.029728 -0.204406 128 0.000022 -0.030087 -0.206918 129 -0.000047 -0.030731 -0.209429 130 -0.000118 -0.030664 -0.209110 131 0.000075 -0.028724 -0.196090 132 0.000028 -0.028650 -0.195405 133 -0.018721 0.183841 -0.040637 134 0.008736 -0.154557 0.015595 ---------------------------------------- Tot -0.068308 -0.419300 -0.232685 ---------------------------------------- Max 0.979022 Res 0.125758 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.203827 constrained Stress-tensor-Voigt (kbar): -17.95 -18.05 -8.16 0.02 -0.58 -0.01 (Free)E + p*V (eV/cell) -118041.5830 Target enthalpy (eV/cell) -118090.2840 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.759 1.812 -0.019 1.739 1.745 1.734 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.757 1.812 -0.019 1.738 1.745 1.732 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 3 6.778 1.861 -0.036 1.668 1.862 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.781 1.860 -0.036 1.667 1.866 1.687 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.763 1.808 -0.019 1.726 1.747 1.754 -0.102 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.764 1.882 -0.042 1.671 1.792 1.708 -0.074 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.791 1.841 -0.030 1.691 1.926 1.640 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.770 1.817 -0.022 1.743 1.746 1.744 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.770 1.817 -0.022 1.743 1.744 1.744 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.791 1.841 -0.030 1.689 1.927 1.641 -0.080 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.767 1.882 -0.042 1.673 1.793 1.709 -0.075 -0.124 -0.084 0.005 0.007 0.008 0.008 0.006 12 6.758 1.808 -0.018 1.717 1.747 1.754 -0.099 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.763 1.717 1.756 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.824 1.859 -0.045 1.779 1.736 1.776 -0.109 -0.099 -0.107 0.007 0.008 0.006 0.008 0.007 27 6.791 1.858 -0.039 1.758 1.741 1.746 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.792 1.858 -0.039 1.757 1.741 1.746 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.824 1.859 -0.045 1.780 1.735 1.777 -0.110 -0.099 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.785 1.858 -0.038 1.763 1.717 1.756 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.817 1.860 -0.044 1.775 1.731 1.775 -0.107 -0.099 -0.107 0.007 0.008 0.006 0.007 0.007 32 6.819 1.860 -0.045 1.776 1.732 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.782 1.862 -0.039 1.735 1.751 1.739 -0.096 -0.106 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.823 1.860 -0.045 1.772 1.740 1.777 -0.106 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.823 1.860 -0.045 1.773 1.738 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 36 6.790 1.860 -0.040 1.739 1.755 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.830 1.854 -0.043 1.774 1.757 1.771 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.828 1.854 -0.042 1.774 1.754 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.042 1.762 1.755 1.762 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.817 1.855 -0.042 1.763 1.757 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.772 1.759 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.174 0.391 0.195 1.971 1.984 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.168 0.300 0.301 1.981 1.968 1.967 1.980 1.971 0.005 0.007 0.009 0.007 0.003 0.227 0.232 0.208 15 11.193 0.369 0.219 1.975 1.982 1.975 1.981 1.972 0.006 0.005 0.008 0.005 0.007 0.235 0.235 0.221 16 11.191 0.367 0.219 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 17 11.166 0.299 0.302 1.981 1.968 1.967 1.980 1.971 0.005 0.007 0.009 0.007 0.003 0.226 0.232 0.207 18 11.173 0.390 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 19 11.176 0.306 0.302 1.973 1.976 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 20 11.175 0.303 0.303 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.220 21 11.210 0.364 0.232 1.972 1.981 1.973 1.983 1.973 0.006 0.005 0.007 0.002 0.006 0.240 0.232 0.234 22 11.167 0.320 0.287 1.972 1.979 1.970 1.971 1.978 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.217 23 11.166 0.321 0.287 1.972 1.979 1.969 1.971 1.979 0.004 0.006 0.009 0.007 0.006 0.209 0.231 0.216 24 11.208 0.351 0.238 1.973 1.979 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.236 37 11.236 0.443 0.181 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.227 0.232 38 11.178 0.350 0.227 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.228 39 11.179 0.350 0.226 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.230 0.228 40 11.239 0.448 0.179 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.189 0.365 0.220 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.187 0.362 0.221 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.230 43 11.186 0.368 0.217 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.190 0.337 0.241 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.235 45 11.194 0.341 0.239 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.236 46 11.187 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.220 0.393 0.211 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 48 11.215 0.389 0.212 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.233 61 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.232 63 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 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 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.068 0.503 0.035 0.209 0.245 0.205 0.113 0.071 0.113 0.145 0.110 0.067 0.108 0.143 134 2.064 0.498 0.035 0.208 0.245 0.206 0.112 0.072 0.114 0.146 0.112 0.067 0.108 0.143 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 385 MB siesta: ============================== Begin CG move = 73 ============================== outcoor: Atomic coordinates (fractional): 0.46484233 0.42260694 0.38130096 1 1 O 0.50391107 0.92211958 0.38116419 1 2 O 0.99161801 0.17266686 0.38156570 1 3 O 0.97571242 0.67246131 0.38094735 1 4 O 0.64604825 0.14918626 0.38051595 1 5 O 0.65112380 0.66579965 0.38225765 1 6 O 0.81397152 0.41232843 0.38053497 1 7 O 0.79959389 0.93127562 0.38094816 1 8 O 0.16896217 0.43116143 0.38113559 1 9 O 0.15474333 0.91134552 0.38092887 1 10 O 0.31899095 0.16618724 0.38256711 1 11 O 0.32170138 0.64936878 0.38041260 1 12 O 0.64946989 0.32875972 0.37148175 2 13 Zn 0.66216286 0.80940396 0.36165570 2 14 Zn 0.98467790 0.33760849 0.36996334 2 15 Zn 0.98397255 0.83764036 0.36990327 2 16 Zn 0.30679152 0.30933974 0.36179668 2 17 Zn 0.31956722 0.82874192 0.37140154 2 18 Zn 0.45390310 0.08757635 0.36102147 2 19 Zn 0.51461671 0.58766553 0.36109530 2 20 Zn 0.15156797 0.07865840 0.37184345 2 21 Zn 0.12053583 0.59853331 0.36159450 2 22 Zn 0.84836668 0.09867090 0.36161288 2 23 Zn 0.81717951 0.57862505 0.37015069 2 24 Zn 0.64612275 0.33021869 0.32745551 1 25 O 0.65334389 0.83081062 0.32165602 1 26 O 0.98924805 0.33643513 0.32592510 1 27 O 0.97946868 0.83629858 0.32588041 1 28 O 0.31551916 0.33073087 0.32182799 1 29 O 0.32253608 0.83036025 0.32743386 1 30 O 0.48333256 0.08281127 0.32099410 1 31 O 0.48525304 0.58287257 0.32114989 1 32 O 0.15166072 0.08133947 0.32541010 1 33 O 0.14897607 0.58958169 0.32144407 1 34 O 0.81960708 0.08955849 0.32153779 1 35 O 0.81677995 0.58108719 0.32484520 1 36 O 0.81698334 0.41247610 0.31133933 2 37 Zn 0.81978132 0.92091880 0.30891578 2 38 Zn 0.14919548 0.42075175 0.30894665 2 39 Zn 0.15162575 0.91303698 0.31143116 2 40 Zn 0.48631661 0.41210476 0.30914557 2 41 Zn 0.48224189 0.91199118 0.30908706 2 42 Zn 0.65063502 0.17197124 0.30808777 2 43 Zn 0.65950481 0.66206337 0.30720040 2 44 Zn 0.30837043 0.16185349 0.30728236 2 45 Zn 0.31823868 0.67177657 0.30805032 2 46 Zn 0.99484753 0.17191219 0.30899151 2 47 Zn 0.97427958 0.67209592 0.30886922 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31924373 0.50233940 0.39174407 4 133 Al 0.64920052 0.00231490 0.39169329 4 134 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 -4.6452 D Electric field for dipole correction = 0.000000 0.000000 0.001284 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2914 -118090.2711 -118090.2711 0.0231 -4.2282 Dipole moment in unit cell = 0.0000 -0.0000 -4.5291 D Electric field for dipole correction = 0.000000 0.000000 0.001252 Ry/Bohr/e siesta: 2 -118090.2934 -118090.2901 -118090.2901 0.0040 -4.2294 Dipole moment in unit cell = 0.0000 -0.0000 -4.5502 D Electric field for dipole correction = 0.000000 0.000000 0.001258 Ry/Bohr/e siesta: 3 -118090.2923 -118090.2876 -118090.2876 0.0034 -4.2318 Dipole moment in unit cell = 0.0000 -0.0000 -4.6573 D Electric field for dipole correction = 0.000000 0.000000 0.001287 Ry/Bohr/e siesta: 4 -118090.2904 -118090.2892 -118090.2892 0.0009 -4.2256 Dipole moment in unit cell = 0.0000 -0.0000 -4.6506 D Electric field for dipole correction = 0.000000 0.000000 0.001285 Ry/Bohr/e siesta: 5 -118090.2904 -118090.2893 -118090.2893 0.0009 -4.2295 Dipole moment in unit cell = 0.0000 -0.0000 -4.6151 D Electric field for dipole correction = 0.000000 0.000000 0.001276 Ry/Bohr/e siesta: 6 -118090.2906 -118090.2902 -118090.2902 0.0004 -4.2298 Dipole moment in unit cell = 0.0000 -0.0000 -4.6261 D Electric field for dipole correction = 0.000000 0.000000 0.001279 Ry/Bohr/e siesta: E_KS(eV) = -118090.2903 siesta: Atomic forces (eV/Ang): 1 0.015542 -0.029585 -0.032434 2 -0.006492 0.006962 -0.027696 3 0.004450 -0.001198 0.008863 4 0.004034 0.007823 -0.000703 5 0.028929 0.026634 -0.026574 6 -0.028971 0.004284 -0.029224 7 -0.010702 -0.009641 0.000573 8 0.001235 -0.006462 -0.037359 9 -0.011861 -0.033649 -0.056969 10 0.014444 0.023444 -0.007704 11 0.000740 0.002247 -0.037223 12 -0.014901 -0.058874 0.028286 13 -0.005182 -0.024421 0.009335 14 -0.005887 0.021028 0.049694 15 -0.004212 -0.026847 0.012542 16 0.021025 -0.004597 0.016698 17 -0.021934 0.018873 0.014309 18 -0.046766 -0.006691 0.004137 19 -0.040303 0.027299 -0.012114 20 0.048383 0.018477 0.042481 21 -0.025358 0.004049 -0.017180 22 0.042138 -0.014501 -0.001570 23 -0.016665 -0.012031 0.023832 24 -0.000107 0.002910 0.006001 25 0.006804 0.020370 -0.012508 26 -0.013092 0.011399 -0.027429 27 0.003391 -0.044568 -0.012008 28 -0.000429 -0.025598 -0.013360 29 0.005591 0.013706 -0.062634 30 -0.019424 -0.012264 -0.012126 31 -0.005659 0.018197 0.027463 32 0.006200 0.002308 -0.040675 33 -0.007807 -0.011558 0.000740 34 0.036300 -0.039360 0.014345 35 -0.015525 -0.015967 -0.008431 36 0.035683 -0.003505 -0.017095 37 0.005983 0.000285 0.013852 38 0.022978 -0.055395 0.000735 39 -0.034393 -0.030451 -0.005341 40 0.013246 -0.018316 0.009537 41 0.015595 -0.020821 -0.000720 42 -0.008158 0.006158 0.021825 43 -0.026103 -0.029166 -0.016703 44 0.019019 0.000351 -0.004225 45 0.003899 0.012258 -0.007847 46 -0.008202 0.026687 0.014984 47 -0.017290 -0.018513 -0.009918 48 -0.001654 -0.024418 0.002789 49 -0.081413 -0.074638 0.954042 50 -0.026118 0.014154 0.236016 51 0.026620 0.014089 0.254733 52 0.079755 -0.066501 0.970595 53 0.042891 -0.056550 0.394084 54 -0.039429 -0.066334 0.362973 55 -0.040136 0.090818 0.501556 56 0.005574 0.027202 0.165362 57 0.090337 0.089789 0.611528 58 -0.097055 0.084702 0.587724 59 -0.016127 0.028970 0.183307 60 0.045317 0.086202 0.468615 61 0.056006 0.036972 -0.019346 62 0.074309 -0.081768 -0.091727 63 0.011526 0.006137 -0.054231 64 -0.007281 0.001899 -0.067338 65 -0.065714 -0.080730 -0.095492 66 -0.054663 0.031860 -0.017058 67 -0.028249 0.002286 -0.192160 68 -0.092869 0.041872 -0.264052 69 -0.060235 -0.013076 -0.171408 70 0.069896 -0.001070 -0.176188 71 0.091094 0.035114 -0.265785 72 0.026530 0.017199 -0.194394 73 -0.010278 0.008622 0.040129 74 -0.010606 0.009538 0.024759 75 0.004362 0.007962 0.065328 76 0.001897 0.007420 0.068808 77 0.010906 0.009561 0.018863 78 0.012951 0.006290 0.038376 79 0.008045 0.000908 0.092075 80 0.015534 -0.004450 0.061042 81 0.007265 0.005959 0.048224 82 -0.007610 0.004574 0.050041 83 -0.013230 -0.002820 0.063978 84 -0.005657 -0.003652 0.098631 85 0.005482 0.040363 0.060264 86 -0.003016 0.042511 0.060098 87 -0.015964 0.035367 0.048359 88 -0.012594 0.044619 0.048305 89 0.008442 0.041869 0.050549 90 0.012533 0.031276 0.047156 91 -0.013102 -0.016304 -0.133807 92 -0.005863 -0.019790 -0.131046 93 0.005984 -0.015667 -0.129050 94 0.015406 -0.023203 -0.141907 95 0.006178 -0.023938 -0.148736 96 -0.010067 -0.022262 -0.145520 97 0.003328 0.023311 0.172318 98 0.003387 0.019860 0.170537 99 -0.000990 0.022220 0.167258 100 0.000776 0.021183 0.166491 101 -0.001788 0.020283 0.171449 102 -0.002513 0.022551 0.173016 103 0.000396 -0.019385 0.025433 104 -0.000871 -0.019664 0.028419 105 -0.002283 -0.018473 0.029870 106 0.000642 -0.018292 0.028866 107 0.002252 -0.018373 0.028394 108 0.001459 -0.018433 0.025838 109 0.000165 -0.167422 -0.175531 110 -0.000465 -0.166008 -0.176111 111 -0.002242 -0.168650 -0.172973 112 -0.001962 -0.165572 -0.174022 113 0.000991 -0.166075 -0.174948 114 0.001514 -0.168150 -0.173403 115 -0.001296 0.067917 -0.204283 116 0.000096 0.068160 -0.203716 117 0.001880 0.068371 -0.204752 118 0.000539 0.066852 -0.207917 119 -0.000885 0.065877 -0.208004 120 -0.002507 0.068394 -0.204889 121 -0.000197 0.066490 -0.341971 122 -0.000016 0.066504 -0.339614 123 -0.000536 0.067112 -0.337115 124 -0.000437 0.067482 -0.336645 125 0.000632 0.066011 -0.350267 126 0.000678 0.064836 -0.351710 127 -0.000012 -0.029645 -0.203829 128 0.000023 -0.030015 -0.206334 129 -0.000044 -0.030645 -0.208851 130 -0.000119 -0.030589 -0.208525 131 0.000073 -0.028639 -0.195511 132 0.000028 -0.028573 -0.194820 133 -0.014579 0.038020 -0.014142 134 0.030554 -0.046757 -0.020473 ---------------------------------------- Tot -0.008232 -0.337225 -0.380944 ---------------------------------------- Max 0.970595 Res 0.122472 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.062634 constrained Stress-tensor-Voigt (kbar): -17.99 -18.10 -8.07 0.00 -0.60 -0.02 (Free)E + p*V (eV/cell) -118041.5944 Target enthalpy (eV/cell) -118090.2903 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.757 1.812 -0.019 1.738 1.745 1.733 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.757 1.812 -0.019 1.738 1.745 1.732 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 3 6.781 1.860 -0.036 1.668 1.865 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.781 1.859 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.761 1.808 -0.018 1.722 1.747 1.755 -0.100 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.765 1.882 -0.042 1.672 1.792 1.708 -0.074 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.791 1.841 -0.030 1.691 1.925 1.640 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.769 1.817 -0.022 1.742 1.746 1.743 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.769 1.817 -0.022 1.742 1.745 1.743 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.689 1.928 1.641 -0.080 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.768 1.881 -0.042 1.673 1.794 1.709 -0.074 -0.125 -0.084 0.005 0.007 0.008 0.008 0.006 12 6.761 1.808 -0.018 1.720 1.747 1.754 -0.100 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.764 1.717 1.756 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.822 1.858 -0.045 1.778 1.735 1.776 -0.109 -0.099 -0.107 0.006 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.039 1.759 1.741 1.746 -0.101 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.792 1.858 -0.039 1.758 1.742 1.747 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.822 1.858 -0.045 1.779 1.734 1.776 -0.109 -0.099 -0.107 0.006 0.008 0.006 0.008 0.007 30 6.785 1.857 -0.038 1.764 1.716 1.756 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.817 1.860 -0.045 1.775 1.731 1.775 -0.107 -0.098 -0.107 0.007 0.008 0.006 0.007 0.007 32 6.818 1.860 -0.045 1.775 1.731 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.783 1.862 -0.040 1.734 1.752 1.738 -0.095 -0.106 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.823 1.860 -0.045 1.772 1.740 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.823 1.860 -0.045 1.773 1.738 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.825 1.855 -0.043 1.766 1.755 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.042 1.763 1.755 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.772 1.759 1.771 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.173 0.390 0.195 1.971 1.984 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.168 0.300 0.301 1.981 1.968 1.968 1.981 1.971 0.005 0.007 0.009 0.007 0.003 0.227 0.233 0.208 15 11.193 0.369 0.219 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 17 11.166 0.301 0.300 1.981 1.968 1.968 1.981 1.971 0.005 0.007 0.009 0.007 0.003 0.226 0.233 0.207 18 11.173 0.389 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.223 19 11.174 0.305 0.303 1.973 1.976 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 20 11.175 0.303 0.304 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 21 11.209 0.363 0.233 1.972 1.981 1.973 1.983 1.973 0.006 0.005 0.006 0.002 0.006 0.240 0.232 0.234 22 11.166 0.319 0.287 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.217 23 11.166 0.321 0.287 1.972 1.979 1.969 1.971 1.979 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.216 24 11.208 0.351 0.238 1.973 1.979 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.235 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.227 0.232 38 11.179 0.352 0.226 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.180 0.353 0.225 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.230 0.228 40 11.238 0.446 0.180 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.189 0.366 0.219 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.188 0.364 0.220 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.230 43 11.187 0.370 0.216 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.191 0.339 0.240 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.235 45 11.195 0.343 0.239 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.236 46 11.187 0.370 0.216 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.218 0.392 0.212 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 48 11.214 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.233 61 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.232 63 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 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 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.069 0.502 0.035 0.208 0.245 0.206 0.113 0.072 0.114 0.145 0.110 0.067 0.109 0.144 134 2.068 0.502 0.035 0.208 0.245 0.206 0.113 0.072 0.114 0.145 0.111 0.067 0.108 0.143 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 28. Mean atomic displacement = 0.0055 * Maximum dynamic memory allocated = 385 MB siesta: ============================== Begin CG move = 74 ============================== outcoor: Atomic coordinates (fractional): 0.46498535 0.42226768 0.38116162 1 1 O 0.50400911 0.92207750 0.38103712 1 2 O 0.99160425 0.17267174 0.38168333 1 3 O 0.97576718 0.67249216 0.38096298 1 4 O 0.64650574 0.14905649 0.38054204 1 5 O 0.65095954 0.66618267 0.38216152 1 6 O 0.81386126 0.41223872 0.38050806 1 7 O 0.79969673 0.93114795 0.38079969 1 8 O 0.16894414 0.43088584 0.38094237 1 9 O 0.15496452 0.91156276 0.38095608 1 10 O 0.31902744 0.16663590 0.38245992 1 11 O 0.32171208 0.64885917 0.38047995 1 12 O 0.64937518 0.32861930 0.37152193 2 13 Zn 0.66234413 0.80952597 0.36155301 2 14 Zn 0.98470617 0.33747880 0.36999763 2 15 Zn 0.98426844 0.83761105 0.36995118 2 16 Zn 0.30678709 0.30943278 0.36162033 2 17 Zn 0.31932939 0.82865738 0.37141883 2 18 Zn 0.45388473 0.08788065 0.36100879 2 19 Zn 0.51485732 0.58765177 0.36113741 2 20 Zn 0.15156093 0.07877426 0.37178876 2 21 Zn 0.12067962 0.59834986 0.36159086 2 22 Zn 0.84840693 0.09868849 0.36165906 2 23 Zn 0.81718569 0.57863950 0.37020573 2 24 Zn 0.64612340 0.33013957 0.32740763 1 25 O 0.65314261 0.83095715 0.32146889 1 26 O 0.98934849 0.33622862 0.32591459 1 27 O 0.97950023 0.83616911 0.32588272 1 28 O 0.31566706 0.33088891 0.32158431 1 29 O 0.32244831 0.83025361 0.32741853 1 30 O 0.48331635 0.08306549 0.32100274 1 31 O 0.48515496 0.58298811 0.32109461 1 32 O 0.15160927 0.08139472 0.32548235 1 33 O 0.14910072 0.58926901 0.32141792 1 34 O 0.81946637 0.08941266 0.32154077 1 35 O 0.81687951 0.58114127 0.32485529 1 36 O 0.81698211 0.41256200 0.31137393 2 37 Zn 0.81994283 0.92056453 0.30889826 2 38 Zn 0.14904207 0.42056043 0.30889392 2 39 Zn 0.15173052 0.91297550 0.31145427 2 40 Zn 0.48657631 0.41201162 0.30914425 2 41 Zn 0.48195919 0.91212327 0.30908474 2 42 Zn 0.65041391 0.17173910 0.30798195 2 43 Zn 0.65950269 0.66207784 0.30718055 2 44 Zn 0.30849005 0.16196366 0.30725077 2 45 Zn 0.31806814 0.67201327 0.30807199 2 46 Zn 0.99464879 0.17183947 0.30902179 2 47 Zn 0.97422534 0.67194569 0.30889448 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31914452 0.50218508 0.39170569 4 133 Al 0.64967269 0.00177921 0.39161080 4 134 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 -4.4712 D Electric field for dipole correction = 0.000000 0.000000 0.001236 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2946 -118090.3317 -118090.3317 0.0149 -4.2218 Dipole moment in unit cell = 0.0000 -0.0000 -4.8610 D Electric field for dipole correction = 0.000000 0.000000 0.001344 Ry/Bohr/e siesta: 2 -118090.2976 -118090.2886 -118090.2886 0.0107 -4.2311 Dipole moment in unit cell = 0.0000 -0.0000 -4.6332 D Electric field for dipole correction = 0.000000 0.000000 0.001281 Ry/Bohr/e siesta: 3 -118090.2928 -118090.3138 -118090.3138 0.0085 -4.2280 Dipole moment in unit cell = 0.0000 -0.0000 -4.5700 D Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e siesta: 4 -118090.2930 -118090.3001 -118090.3001 0.0030 -4.2308 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: 5 -118090.2931 -118090.2968 -118090.2968 0.0017 -4.2278 Dipole moment in unit cell = 0.0000 -0.0000 -4.5681 D Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e siesta: 6 -118090.2928 -118090.2929 -118090.2929 0.0005 -4.2221 Dipole moment in unit cell = 0.0000 -0.0000 -4.5687 D Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e siesta: E_KS(eV) = -118090.2929 siesta: Atomic forces (eV/Ang): 1 -0.051233 0.026495 -0.007275 2 -0.003015 0.013751 -0.024562 3 0.000013 -0.019511 0.006100 4 0.025181 -0.015571 -0.008449 5 0.026444 -0.032554 -0.010987 6 0.030232 0.004984 0.027153 7 0.001317 0.007804 0.002578 8 0.066100 -0.047205 -0.035690 9 0.016163 -0.002039 -0.033001 10 -0.004569 0.008788 0.002219 11 -0.026017 -0.008090 -0.000091 12 -0.012013 0.065070 -0.009912 13 -0.000283 -0.019793 -0.016240 14 -0.028371 0.015608 -0.012926 15 -0.016223 -0.010670 -0.010406 16 -0.002947 0.008004 -0.012683 17 -0.015645 0.035044 0.002850 18 0.008112 -0.013366 -0.002471 19 0.004825 -0.034510 0.002365 20 -0.025788 -0.013916 -0.052207 21 -0.023629 0.005736 0.005403 22 -0.004455 0.016937 -0.023559 23 -0.000335 0.016997 -0.037490 24 -0.003270 -0.001119 -0.006554 25 0.024713 0.001475 0.003142 26 -0.009190 -0.009801 0.060058 27 -0.012886 -0.025460 0.009024 28 0.018196 -0.025674 0.005237 29 -0.009595 -0.008991 0.034630 30 -0.020861 0.012440 0.021040 31 -0.016934 -0.007919 0.022625 32 0.021097 -0.000005 0.017790 33 0.014141 -0.012856 -0.019255 34 0.015320 -0.008579 0.036998 35 -0.012751 -0.022056 0.008925 36 0.013805 -0.004295 -0.001061 37 0.009002 -0.031650 -0.001401 38 0.021309 0.037248 -0.000003 39 -0.033705 0.004557 -0.006286 40 -0.012354 0.006966 -0.006636 41 0.021441 0.029264 -0.017362 42 -0.005009 0.005095 0.014881 43 0.026662 0.025209 -0.007924 44 0.013556 -0.020300 0.009099 45 -0.039012 -0.031452 0.014022 46 0.016567 -0.046402 -0.011376 47 0.010989 -0.023525 -0.025456 48 0.027654 0.004772 -0.033928 49 -0.080152 -0.074336 0.958290 50 -0.022217 0.015197 0.225470 51 0.021260 0.013043 0.229460 52 0.080766 -0.064667 0.980163 53 0.047605 -0.058005 0.380426 54 -0.044470 -0.060083 0.361893 55 -0.041326 0.087693 0.473154 56 0.009013 0.026654 0.153254 57 0.090518 0.086884 0.617524 58 -0.097472 0.085369 0.595101 59 -0.016157 0.022546 0.170180 60 0.042369 0.091196 0.470881 61 0.062092 0.033778 -0.020454 62 0.073620 -0.082657 -0.092232 63 0.007293 0.002543 -0.062395 64 -0.009341 -0.000832 -0.061910 65 -0.068171 -0.079719 -0.096029 66 -0.052270 0.032329 -0.015485 67 -0.024818 0.008070 -0.189260 68 -0.092450 0.037787 -0.266563 69 -0.061002 -0.012464 -0.170897 70 0.069106 -0.002875 -0.176832 71 0.088973 0.044590 -0.266055 72 0.026806 0.015326 -0.191801 73 -0.010945 0.008834 0.041179 74 -0.010483 0.009687 0.023528 75 0.004650 0.008100 0.066739 76 0.002194 0.007810 0.066618 77 0.011173 0.009125 0.019244 78 0.012451 0.006410 0.037142 79 0.007622 -0.000197 0.091351 80 0.015318 -0.003238 0.060595 81 0.006974 0.005449 0.047141 82 -0.007231 0.005250 0.050025 83 -0.012444 -0.004512 0.063732 84 -0.005844 -0.002763 0.098707 85 0.005761 0.041165 0.060590 86 -0.003004 0.041893 0.060693 87 -0.016302 0.036031 0.048260 88 -0.012303 0.043984 0.049532 89 0.008522 0.042601 0.049592 90 0.012242 0.030400 0.048073 91 -0.013223 -0.015938 -0.133145 92 -0.005710 -0.020157 -0.131296 93 0.006209 -0.015294 -0.128577 94 0.015488 -0.023648 -0.141894 95 0.006066 -0.023217 -0.147629 96 -0.010298 -0.023015 -0.145626 97 0.003414 0.023112 0.172453 98 0.003275 0.020071 0.170107 99 -0.001077 0.021994 0.167275 100 0.000766 0.021349 0.166204 101 -0.001789 0.020101 0.171569 102 -0.002441 0.022788 0.172729 103 0.000364 -0.019537 0.025184 104 -0.000892 -0.019537 0.028576 105 -0.002232 -0.018652 0.029714 106 0.000686 -0.018081 0.029014 107 0.002268 -0.018533 0.028165 108 0.001444 -0.018313 0.025797 109 0.000148 -0.167303 -0.175620 110 -0.000503 -0.165912 -0.175776 111 -0.002261 -0.168579 -0.172988 112 -0.001932 -0.165487 -0.173774 113 0.001023 -0.165941 -0.175001 114 0.001520 -0.168088 -0.173173 115 -0.001285 0.068044 -0.204146 116 0.000151 0.067906 -0.203675 117 0.001888 0.068516 -0.204660 118 0.000524 0.066562 -0.207896 119 -0.000900 0.066011 -0.207904 120 -0.002547 0.068109 -0.204795 121 -0.000205 0.066533 -0.341215 122 -0.000004 0.066691 -0.338903 123 -0.000548 0.067155 -0.336367 124 -0.000444 0.067678 -0.335935 125 0.000641 0.066068 -0.349513 126 0.000664 0.064996 -0.351010 127 -0.000012 -0.029773 -0.204707 128 0.000023 -0.030134 -0.207219 129 -0.000046 -0.030773 -0.209728 130 -0.000119 -0.030705 -0.209409 131 0.000074 -0.028768 -0.196390 132 0.000028 -0.028692 -0.195704 133 0.023490 -0.111896 -0.023635 134 -0.079224 0.064131 -0.010574 ---------------------------------------- Tot 0.003139 -0.219824 -0.371524 ---------------------------------------- Max 0.980163 Res 0.122396 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.111896 constrained Stress-tensor-Voigt (kbar): -18.03 -18.19 -8.03 -0.01 -0.60 0.01 (Free)E + p*V (eV/cell) -118041.4889 Target enthalpy (eV/cell) -118090.2929 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.756 1.812 -0.019 1.738 1.745 1.731 -0.096 -0.084 -0.098 0.006 0.005 0.003 0.006 0.008 2 6.757 1.812 -0.019 1.739 1.745 1.731 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 3 6.780 1.860 -0.036 1.668 1.864 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.781 1.859 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.760 1.808 -0.018 1.720 1.747 1.754 -0.100 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.767 1.882 -0.042 1.672 1.794 1.708 -0.074 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.791 1.841 -0.030 1.691 1.926 1.640 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.772 1.818 -0.023 1.743 1.746 1.745 -0.097 -0.085 -0.105 0.007 0.005 0.004 0.006 0.008 9 6.769 1.817 -0.022 1.742 1.745 1.743 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.689 1.928 1.641 -0.080 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.768 1.881 -0.042 1.674 1.795 1.709 -0.075 -0.125 -0.084 0.005 0.007 0.008 0.008 0.006 12 6.762 1.808 -0.019 1.724 1.747 1.754 -0.101 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.764 1.717 1.755 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.822 1.859 -0.045 1.778 1.736 1.775 -0.109 -0.099 -0.107 0.007 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.039 1.758 1.741 1.746 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.792 1.858 -0.039 1.758 1.742 1.746 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.823 1.859 -0.045 1.779 1.735 1.776 -0.109 -0.099 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.786 1.858 -0.038 1.764 1.717 1.757 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.818 1.860 -0.045 1.776 1.731 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.817 1.860 -0.044 1.775 1.731 1.775 -0.107 -0.098 -0.107 0.007 0.008 0.006 0.007 0.007 33 6.782 1.862 -0.039 1.734 1.751 1.739 -0.096 -0.106 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.823 1.860 -0.045 1.772 1.739 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.822 1.860 -0.045 1.773 1.738 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.827 1.854 -0.042 1.773 1.754 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.042 1.762 1.756 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.817 1.855 -0.042 1.763 1.756 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.772 1.759 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.173 0.390 0.195 1.971 1.984 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.167 0.299 0.301 1.981 1.968 1.968 1.981 1.971 0.005 0.007 0.009 0.007 0.003 0.227 0.233 0.208 15 11.192 0.369 0.219 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.191 0.367 0.219 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 17 11.166 0.300 0.301 1.981 1.968 1.968 1.981 1.971 0.005 0.007 0.009 0.007 0.003 0.226 0.233 0.207 18 11.173 0.390 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 19 11.174 0.305 0.303 1.973 1.976 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 20 11.175 0.304 0.304 1.973 1.977 1.968 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 21 11.209 0.362 0.233 1.972 1.981 1.973 1.983 1.973 0.006 0.005 0.007 0.002 0.006 0.240 0.232 0.234 22 11.166 0.319 0.287 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.217 23 11.166 0.321 0.287 1.972 1.979 1.969 1.971 1.979 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.217 24 11.208 0.352 0.237 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.235 0.442 0.181 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.227 0.232 38 11.179 0.351 0.226 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.178 0.350 0.226 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.230 0.228 40 11.239 0.446 0.180 1.978 1.981 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.188 0.364 0.220 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.187 0.363 0.221 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 43 11.187 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.191 0.338 0.240 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.235 45 11.195 0.342 0.239 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.236 46 11.186 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.219 0.392 0.211 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 48 11.214 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.233 61 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 63 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.227 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.068 0.503 0.035 0.208 0.245 0.206 0.113 0.072 0.115 0.145 0.111 0.067 0.108 0.143 134 2.067 0.501 0.035 0.208 0.245 0.206 0.113 0.072 0.114 0.145 0.111 0.067 0.108 0.143 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 386 MB siesta: ============================== Begin CG move = 75 ============================== outcoor: Atomic coordinates (fractional): 0.46494781 0.42235673 0.38119819 1 1 O 0.50398338 0.92208854 0.38107048 1 2 O 0.99160786 0.17267045 0.38165245 1 3 O 0.97575281 0.67248406 0.38095888 1 4 O 0.64638565 0.14909056 0.38053519 1 5 O 0.65100266 0.66608213 0.38218676 1 6 O 0.81389020 0.41226227 0.38051513 1 7 O 0.79966973 0.93118147 0.38083866 1 8 O 0.16894887 0.43095818 0.38099309 1 9 O 0.15490646 0.91150573 0.38094894 1 10 O 0.31901786 0.16651813 0.38248806 1 11 O 0.32170927 0.64899294 0.38046227 1 12 O 0.64940004 0.32865616 0.37151138 2 13 Zn 0.66229655 0.80949394 0.36157996 2 14 Zn 0.98469875 0.33751285 0.36998863 2 15 Zn 0.98419077 0.83761874 0.36993861 2 16 Zn 0.30678825 0.30940836 0.36166662 2 17 Zn 0.31939182 0.82867957 0.37141429 2 18 Zn 0.45388955 0.08780077 0.36101212 2 19 Zn 0.51479416 0.58765538 0.36112636 2 20 Zn 0.15156278 0.07874385 0.37180312 2 21 Zn 0.12064187 0.59839801 0.36159182 2 22 Zn 0.84839636 0.09868388 0.36164694 2 23 Zn 0.81718407 0.57863570 0.37019128 2 24 Zn 0.64612323 0.33016033 0.32742020 1 25 O 0.65319545 0.83091869 0.32151801 1 26 O 0.98932213 0.33628283 0.32591735 1 27 O 0.97949195 0.83620310 0.32588212 1 28 O 0.31562823 0.33084743 0.32164827 1 29 O 0.32247135 0.83028161 0.32742255 1 30 O 0.48332060 0.08299876 0.32100047 1 31 O 0.48518071 0.58295778 0.32110912 1 32 O 0.15162277 0.08138022 0.32546338 1 33 O 0.14906800 0.58935109 0.32142478 1 34 O 0.81950331 0.08945094 0.32153998 1 35 O 0.81685337 0.58112708 0.32485264 1 36 O 0.81698243 0.41253945 0.31136485 2 37 Zn 0.81990044 0.92065753 0.30890286 2 38 Zn 0.14908234 0.42061065 0.30890776 2 39 Zn 0.15170302 0.91299164 0.31144821 2 40 Zn 0.48650814 0.41203606 0.30914459 2 41 Zn 0.48203339 0.91208860 0.30908535 2 42 Zn 0.65047195 0.17180003 0.30800973 2 43 Zn 0.65950324 0.66207404 0.30718576 2 44 Zn 0.30845865 0.16193474 0.30725906 2 45 Zn 0.31811290 0.67195114 0.30806630 2 46 Zn 0.99470096 0.17185856 0.30901384 2 47 Zn 0.97423958 0.67198512 0.30888785 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31917056 0.50222558 0.39171576 4 133 Al 0.64954875 0.00191982 0.39163245 4 134 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 -4.6075 D Electric field for dipole correction = 0.000000 0.000000 0.001274 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2930 -118090.2825 -118090.2825 0.0017 -4.2268 Dipole moment in unit cell = 0.0000 -0.0000 -4.4397 D Electric field for dipole correction = 0.000000 0.000000 0.001227 Ry/Bohr/e siesta: 2 -118090.2945 -118090.2936 -118090.2936 0.0031 -4.2227 Dipole moment in unit cell = 0.0000 -0.0000 -4.5505 D Electric field for dipole correction = 0.000000 0.000000 0.001258 Ry/Bohr/e siesta: 3 -118090.2932 -118090.2865 -118090.2865 0.0010 -4.2301 Dipole moment in unit cell = 0.0000 -0.0000 -4.5731 D Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e siesta: 4 -118090.2931 -118090.2907 -118090.2907 0.0003 -4.2231 Dipole moment in unit cell = 0.0000 -0.0000 -4.5717 D Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e siesta: E_KS(eV) = -118090.2909 siesta: Atomic forces (eV/Ang): 1 -0.033531 0.012108 -0.016739 2 -0.004786 0.014754 -0.026745 3 0.000508 -0.015551 0.007454 4 0.021614 -0.009706 -0.006863 5 0.026970 -0.016165 -0.012832 6 0.015781 0.004912 0.013671 7 -0.002026 0.004404 0.001276 8 0.048740 -0.037776 -0.036983 9 0.008705 -0.010559 -0.041859 10 -0.000106 0.011592 0.000309 11 -0.018721 -0.004881 -0.009193 12 -0.014264 0.033449 0.002970 13 -0.003226 -0.022289 -0.009834 14 -0.023279 0.018189 -0.003006 15 -0.013391 -0.016788 -0.003925 16 0.007309 0.002558 -0.006729 17 -0.018860 0.029137 0.000254 18 -0.002447 -0.011141 -0.000773 19 -0.005512 -0.020201 -0.000082 20 -0.009199 -0.004387 -0.029113 21 -0.024315 0.003258 -0.000833 22 0.006998 0.008077 -0.020588 23 -0.002978 0.009885 -0.024867 24 -0.002222 0.000355 -0.001654 25 0.021569 0.005980 0.000321 26 -0.009961 -0.004659 0.040230 27 -0.009502 -0.030482 0.004655 28 0.015153 -0.025419 0.001061 29 -0.006183 -0.004276 0.012064 30 -0.021371 0.006796 0.014106 31 -0.015927 -0.002483 0.024484 32 0.019443 0.000263 0.005786 33 0.009175 -0.012694 -0.015232 34 0.018994 -0.014519 0.032414 35 -0.011819 -0.019613 0.005650 36 0.017995 -0.004415 -0.004728 37 0.008183 -0.019928 0.003615 38 0.020367 0.015041 -0.000528 39 -0.032796 -0.005657 -0.005775 40 -0.005193 0.000556 -0.002845 41 0.019008 0.016935 -0.012975 42 -0.004608 0.006452 0.017077 43 0.014879 0.010195 -0.010490 44 0.012248 -0.013393 0.004160 45 -0.031216 -0.019906 0.009212 46 0.011645 -0.029255 -0.005844 47 0.002587 -0.018426 -0.023801 48 0.019773 -0.001269 -0.030182 49 -0.080496 -0.074021 0.957942 50 -0.022003 0.015693 0.227420 51 0.020735 0.013599 0.233754 52 0.080697 -0.064516 0.979204 53 0.048229 -0.057264 0.381881 54 -0.044647 -0.060256 0.361785 55 -0.040811 0.088648 0.479254 56 0.009094 0.025433 0.155199 57 0.090834 0.087178 0.616709 58 -0.097197 0.085384 0.594001 59 -0.016480 0.021733 0.172756 60 0.042426 0.090709 0.469617 61 0.060545 0.034553 -0.020073 62 0.073770 -0.082256 -0.092432 63 0.008645 0.003619 -0.060384 64 -0.009221 0.000015 -0.062391 65 -0.067839 -0.079743 -0.096583 66 -0.052512 0.032190 -0.015541 67 -0.025587 0.006860 -0.188580 68 -0.092531 0.038278 -0.266134 69 -0.060825 -0.012830 -0.170990 70 0.069259 -0.002573 -0.177011 71 0.089463 0.042208 -0.265665 72 0.026725 0.015591 -0.191550 73 -0.010962 0.008832 0.041302 74 -0.010637 0.009618 0.024219 75 0.004619 0.008229 0.066982 76 0.002184 0.007641 0.067643 77 0.011279 0.009378 0.019446 78 0.012648 0.006254 0.037857 79 0.007797 0.000058 0.092035 80 0.015529 -0.003577 0.061062 81 0.007183 0.005655 0.047795 82 -0.007456 0.005026 0.050274 83 -0.012860 -0.004116 0.064305 84 -0.005828 -0.003015 0.099094 85 0.005667 0.040933 0.060337 86 -0.002999 0.042008 0.060378 87 -0.016249 0.035856 0.047958 88 -0.012413 0.044164 0.048903 89 0.008544 0.042399 0.049365 90 0.012341 0.030589 0.047548 91 -0.013238 -0.016041 -0.133654 92 -0.005751 -0.020074 -0.131371 93 0.006196 -0.015369 -0.128885 94 0.015504 -0.023551 -0.142125 95 0.006097 -0.023349 -0.148213 96 -0.010276 -0.022801 -0.145866 97 0.003392 0.023234 0.172510 98 0.003348 0.020000 0.170320 99 -0.001037 0.022128 0.167353 100 0.000771 0.021338 0.166358 101 -0.001829 0.020189 0.171657 102 -0.002499 0.022765 0.172872 103 0.000347 -0.019534 0.025322 104 -0.000897 -0.019624 0.028622 105 -0.002264 -0.018655 0.029849 106 0.000690 -0.018204 0.029059 107 0.002291 -0.018540 0.028301 108 0.001448 -0.018393 0.025864 109 0.000155 -0.167367 -0.175779 110 -0.000497 -0.165945 -0.176066 111 -0.002262 -0.168629 -0.173148 112 -0.001937 -0.165516 -0.174020 113 0.001018 -0.165992 -0.175160 114 0.001519 -0.168116 -0.173388 115 -0.001291 0.068045 -0.204315 116 0.000144 0.067979 -0.203804 117 0.001895 0.068512 -0.204831 118 0.000527 0.066649 -0.208041 119 -0.000903 0.066006 -0.208084 120 -0.002543 0.068194 -0.204949 121 -0.000200 0.066574 -0.341133 122 -0.000002 0.066703 -0.338803 123 -0.000542 0.067200 -0.336271 124 -0.000434 0.067684 -0.335858 125 0.000646 0.066107 -0.349429 126 0.000658 0.065010 -0.350923 127 -0.000012 -0.029788 -0.204811 128 0.000024 -0.030144 -0.207323 129 -0.000045 -0.030788 -0.209834 130 -0.000118 -0.030715 -0.209514 131 0.000073 -0.028783 -0.196493 132 0.000026 -0.028702 -0.195809 133 0.013445 -0.073147 -0.017792 134 -0.049493 0.030243 -0.013560 ---------------------------------------- Tot 0.001011 -0.249989 -0.386725 ---------------------------------------- Max 0.979204 Res 0.122030 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.073147 constrained Stress-tensor-Voigt (kbar): -18.03 -18.18 -8.04 -0.00 -0.60 0.00 (Free)E + p*V (eV/cell) -118041.4924 Target enthalpy (eV/cell) -118090.2909 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.756 1.812 -0.019 1.738 1.745 1.731 -0.096 -0.084 -0.098 0.006 0.005 0.003 0.006 0.008 2 6.757 1.812 -0.019 1.738 1.745 1.732 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 3 6.780 1.860 -0.036 1.668 1.864 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.781 1.859 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.760 1.808 -0.018 1.720 1.747 1.754 -0.100 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.766 1.882 -0.042 1.672 1.794 1.708 -0.074 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.791 1.841 -0.030 1.691 1.926 1.640 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.772 1.818 -0.023 1.743 1.746 1.745 -0.097 -0.085 -0.105 0.007 0.005 0.004 0.006 0.008 9 6.769 1.817 -0.022 1.742 1.745 1.743 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.689 1.928 1.641 -0.080 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.768 1.881 -0.042 1.674 1.795 1.709 -0.075 -0.125 -0.084 0.005 0.007 0.008 0.008 0.006 12 6.762 1.808 -0.019 1.723 1.747 1.754 -0.101 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.764 1.717 1.755 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.822 1.859 -0.045 1.778 1.736 1.775 -0.109 -0.099 -0.107 0.007 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.039 1.758 1.741 1.746 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.792 1.858 -0.039 1.758 1.742 1.746 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.822 1.859 -0.045 1.779 1.735 1.776 -0.109 -0.099 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.786 1.858 -0.038 1.764 1.717 1.757 -0.100 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.818 1.860 -0.045 1.776 1.731 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.817 1.860 -0.044 1.775 1.731 1.775 -0.107 -0.098 -0.107 0.007 0.008 0.006 0.007 0.007 33 6.782 1.862 -0.039 1.734 1.751 1.739 -0.095 -0.106 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.823 1.860 -0.045 1.772 1.739 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.822 1.860 -0.045 1.773 1.738 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.826 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.827 1.854 -0.042 1.773 1.754 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.042 1.762 1.756 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.817 1.855 -0.042 1.763 1.756 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.772 1.759 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.173 0.390 0.195 1.971 1.984 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.167 0.300 0.301 1.981 1.968 1.968 1.981 1.971 0.005 0.007 0.009 0.007 0.003 0.227 0.233 0.208 15 11.192 0.369 0.219 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 17 11.166 0.300 0.301 1.981 1.968 1.968 1.981 1.971 0.005 0.007 0.009 0.007 0.003 0.226 0.233 0.207 18 11.173 0.390 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 19 11.174 0.305 0.303 1.973 1.976 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 20 11.175 0.303 0.304 1.973 1.977 1.968 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 21 11.209 0.362 0.233 1.972 1.981 1.973 1.983 1.973 0.006 0.005 0.007 0.002 0.006 0.240 0.232 0.234 22 11.166 0.319 0.287 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.217 23 11.166 0.321 0.287 1.972 1.979 1.969 1.971 1.979 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.217 24 11.208 0.352 0.237 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.235 0.442 0.181 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.227 0.232 38 11.179 0.351 0.226 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.179 0.351 0.226 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.230 0.228 40 11.238 0.446 0.180 1.978 1.981 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.189 0.365 0.220 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.230 42 11.188 0.363 0.221 1.978 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 43 11.187 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.191 0.338 0.240 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.235 45 11.195 0.342 0.239 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.236 46 11.187 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.219 0.392 0.211 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 48 11.214 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.233 61 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.232 63 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.068 0.502 0.035 0.208 0.245 0.206 0.113 0.072 0.114 0.145 0.110 0.067 0.108 0.143 134 2.067 0.501 0.035 0.208 0.245 0.206 0.113 0.072 0.114 0.145 0.111 0.067 0.108 0.143 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 29. Mean atomic displacement = 0.0041 * Maximum dynamic memory allocated = 387 MB siesta: ============================== Begin CG move = 76 ============================== outcoor: Atomic coordinates (fractional): 0.46476598 0.42225146 0.38109522 1 1 O 0.50400016 0.92216466 0.38095856 1 2 O 0.99160423 0.17256849 0.38172890 1 3 O 0.97595091 0.67243573 0.38095671 1 4 O 0.64684708 0.14891033 0.38052942 1 5 O 0.65103486 0.66632604 0.38215529 1 6 O 0.81381376 0.41224252 0.38050231 1 7 O 0.80010509 0.93085696 0.38069891 1 8 O 0.16900660 0.43073541 0.38082104 1 9 O 0.15502740 0.91170333 0.38096439 1 10 O 0.31889247 0.16673227 0.38241462 1 11 O 0.32160433 0.64893751 0.38050401 1 12 O 0.64932283 0.32842886 0.37151807 2 13 Zn 0.66221544 0.80968351 0.36151871 2 14 Zn 0.98461026 0.33732847 0.37000135 2 15 Zn 0.98441046 0.83761982 0.36995442 2 16 Zn 0.30663925 0.30965566 0.36156994 2 17 Zn 0.31924188 0.82855805 0.37142260 2 18 Zn 0.45383660 0.08783234 0.36100501 2 19 Zn 0.51485513 0.58761828 0.36110386 2 20 Zn 0.15136996 0.07882955 0.37177170 2 21 Zn 0.12077541 0.59835138 0.36155751 2 22 Zn 0.84839537 0.09876008 0.36163334 2 23 Zn 0.81717021 0.57864605 0.37021899 2 24 Zn 0.64629120 0.33015702 0.32739435 1 25 O 0.65300724 0.83096800 0.32147811 1 26 O 0.98930358 0.33596401 0.32591887 1 27 O 0.97962706 0.83596077 0.32588505 1 28 O 0.31566161 0.33090565 0.32153305 1 29 O 0.32225695 0.83026864 0.32743625 1 30 O 0.48318791 0.08312200 0.32104364 1 31 O 0.48527780 0.58302315 0.32108777 1 32 O 0.15166575 0.08132520 0.32547926 1 33 O 0.14928422 0.58908125 0.32146125 1 34 O 0.81933401 0.08923868 0.32155049 1 35 O 0.81704801 0.58112714 0.32485078 1 36 O 0.81704534 0.41245262 0.31138957 2 37 Zn 0.82014762 0.92056372 0.30889238 2 38 Zn 0.14874303 0.42046726 0.30886967 2 39 Zn 0.15172034 0.91296153 0.31145646 2 40 Zn 0.48679881 0.41209876 0.30912351 2 41 Zn 0.48184195 0.91220474 0.30911087 2 42 Zn 0.65046585 0.17174085 0.30793502 2 43 Zn 0.65959725 0.66199187 0.30718136 2 44 Zn 0.30828193 0.16186143 0.30725613 2 45 Zn 0.31810951 0.67188456 0.30806906 2 46 Zn 0.99461166 0.17169452 0.30899316 2 47 Zn 0.97436338 0.67189388 0.30885439 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31922042 0.50164837 0.39166672 4 133 Al 0.64942407 0.00182845 0.39156577 4 134 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 -4.5712 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 -118090.2948 -118090.3275 -118090.3275 0.0149 -4.2215 Dipole moment in unit cell = 0.0000 -0.0000 -4.5161 D Electric field for dipole correction = 0.000000 0.000000 0.001248 Ry/Bohr/e siesta: 2 -118090.2964 -118090.2939 -118090.2939 0.0042 -4.2324 Dipole moment in unit cell = 0.0000 -0.0000 -4.5402 D Electric field for dipole correction = 0.000000 0.000000 0.001255 Ry/Bohr/e siesta: 3 -118090.2947 -118090.3077 -118090.3077 0.0060 -4.2264 Dipole moment in unit cell = 0.0000 -0.0000 -4.5858 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 4 -118090.2943 -118090.2970 -118090.2970 0.0014 -4.2233 Dipole moment in unit cell = 0.0000 -0.0000 -4.5856 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 5 -118090.2943 -118090.2967 -118090.2967 0.0012 -4.2232 Dipole moment in unit cell = 0.0000 -0.0000 -4.5690 D Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e siesta: 6 -118090.2942 -118090.2942 -118090.2942 0.0002 -4.2257 Dipole moment in unit cell = 0.0000 -0.0000 -4.5682 D Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e siesta: E_KS(eV) = -118090.2942 siesta: Atomic forces (eV/Ang): 1 0.036350 -0.018139 -0.021319 2 -0.021753 0.001771 -0.016583 3 -0.028057 -0.005459 0.000663 4 0.014064 -0.020510 -0.009070 5 0.012806 0.017671 -0.014229 6 0.003645 -0.009982 0.008716 7 -0.011347 -0.006837 0.000934 8 -0.078678 0.042030 0.014100 9 -0.009901 0.000125 -0.015869 10 -0.000698 -0.004914 0.004066 11 -0.013942 0.004064 -0.003841 12 -0.006046 -0.044830 0.011357 13 0.015571 0.021549 -0.018596 14 -0.007325 -0.025980 0.010575 15 -0.006618 0.009476 -0.006543 16 -0.011731 -0.004773 -0.009542 17 -0.000019 -0.044696 -0.009444 18 0.002529 -0.002204 -0.001988 19 -0.019251 -0.011843 0.011510 20 -0.013167 0.019883 -0.010091 21 0.013125 -0.006000 0.009117 22 -0.015482 0.026496 0.023903 23 0.016712 0.002107 -0.008290 24 0.005095 0.012727 -0.009678 25 0.016233 -0.011538 0.006625 26 0.006916 -0.006819 0.022641 27 -0.015924 -0.020398 0.008869 28 0.014263 -0.012631 -0.005477 29 -0.002038 -0.005051 0.030501 30 -0.010523 -0.000233 0.009289 31 0.004229 -0.001043 -0.009236 32 0.013028 -0.005052 0.008904 33 -0.013196 -0.012561 -0.019251 34 0.003921 0.000785 -0.011604 35 -0.002072 0.002206 -0.009687 36 0.006956 -0.011270 -0.005554 37 0.003996 0.000805 -0.008588 38 0.002403 0.006461 0.019339 39 -0.004807 0.014868 0.020432 40 -0.014203 0.000419 -0.007711 41 0.000542 0.003394 -0.003089 42 -0.000406 -0.012718 0.007851 43 0.004248 0.017324 0.001895 44 0.018010 0.008776 0.008456 45 0.004916 0.002262 0.004933 46 0.010983 -0.020318 -0.003650 47 0.011158 -0.006962 -0.010981 48 0.016503 0.004375 0.008025 49 -0.078756 -0.076018 0.959052 50 -0.019709 0.016361 0.222978 51 0.016072 0.014039 0.218661 52 0.079116 -0.063698 0.978400 53 0.051342 -0.056876 0.371114 54 -0.046068 -0.057247 0.368216 55 -0.040167 0.087370 0.461851 56 0.010504 0.024864 0.151412 57 0.088463 0.085346 0.614052 58 -0.094608 0.083643 0.586994 59 -0.016477 0.020285 0.168584 60 0.040807 0.090116 0.470536 61 0.062623 0.030820 -0.023980 62 0.070749 -0.083725 -0.092528 63 0.002678 -0.000579 -0.062471 64 -0.008232 0.000405 -0.062329 65 -0.064423 -0.081540 -0.098245 66 -0.050142 0.032081 -0.017666 67 -0.024137 0.006098 -0.184645 68 -0.090920 0.039009 -0.264832 69 -0.062160 -0.010243 -0.173276 70 0.070195 -0.000675 -0.178054 71 0.089583 0.048202 -0.268020 72 0.024293 0.014849 -0.187556 73 -0.011158 0.009373 0.042848 74 -0.009993 0.009623 0.023860 75 0.005513 0.008917 0.066898 76 0.002004 0.007554 0.066610 77 0.010477 0.009582 0.019308 78 0.012294 0.006175 0.037934 79 0.007585 0.000179 0.091883 80 0.015163 -0.003542 0.060150 81 0.007036 0.004983 0.047875 82 -0.007518 0.004888 0.050502 83 -0.012488 -0.005094 0.064615 84 -0.005447 -0.002573 0.098494 85 0.006220 0.041120 0.059703 86 -0.003084 0.041895 0.059983 87 -0.016303 0.035863 0.048245 88 -0.012066 0.044308 0.049197 89 0.008059 0.042532 0.048360 90 0.012088 0.030549 0.048013 91 -0.013075 -0.015953 -0.133655 92 -0.005365 -0.020235 -0.131238 93 0.006239 -0.015082 -0.128789 94 0.015230 -0.024208 -0.142257 95 0.005893 -0.022910 -0.147971 96 -0.010392 -0.023199 -0.145475 97 0.003403 0.023211 0.172512 98 0.003253 0.019968 0.170100 99 -0.001163 0.022058 0.167469 100 0.000760 0.021337 0.166309 101 -0.001695 0.020161 0.171766 102 -0.002415 0.022728 0.172702 103 0.000352 -0.019617 0.025340 104 -0.000857 -0.019490 0.028709 105 -0.002216 -0.018758 0.029806 106 0.000718 -0.018082 0.028945 107 0.002223 -0.018600 0.028294 108 0.001365 -0.018309 0.025782 109 0.000103 -0.167426 -0.175807 110 -0.000514 -0.165872 -0.175947 111 -0.002211 -0.168682 -0.173168 112 -0.001879 -0.165441 -0.173986 113 0.001020 -0.165994 -0.175286 114 0.001480 -0.168038 -0.173347 115 -0.001274 0.068077 -0.204350 116 0.000204 0.067919 -0.203837 117 0.001857 0.068558 -0.204870 118 0.000461 0.066560 -0.208006 119 -0.000887 0.066018 -0.208071 120 -0.002531 0.068124 -0.204883 121 -0.000189 0.066565 -0.341200 122 0.000009 0.066713 -0.338925 123 -0.000541 0.067173 -0.336339 124 -0.000425 0.067706 -0.335941 125 0.000626 0.066107 -0.349485 126 0.000671 0.065013 -0.351017 127 -0.000010 -0.029780 -0.204740 128 0.000023 -0.030130 -0.207258 129 -0.000045 -0.030777 -0.209764 130 -0.000117 -0.030696 -0.209446 131 0.000071 -0.028773 -0.196422 132 0.000026 -0.028688 -0.195744 133 -0.033637 0.073720 -0.019170 134 0.083684 -0.033505 -0.022601 ---------------------------------------- Tot 0.018253 -0.104494 -0.295743 ---------------------------------------- Max 0.978400 Res 0.121570 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.083684 constrained Stress-tensor-Voigt (kbar): -17.98 -18.18 -8.16 0.00 -0.63 0.01 (Free)E + p*V (eV/cell) -118041.4066 Target enthalpy (eV/cell) -118090.2942 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.758 1.812 -0.019 1.739 1.745 1.733 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.758 1.812 -0.019 1.739 1.745 1.732 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 3 6.780 1.861 -0.036 1.668 1.863 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.781 1.859 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.761 1.808 -0.018 1.721 1.747 1.754 -0.100 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.766 1.882 -0.042 1.672 1.794 1.708 -0.074 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.791 1.841 -0.030 1.691 1.926 1.640 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.769 1.817 -0.022 1.743 1.747 1.741 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.771 1.817 -0.023 1.743 1.746 1.744 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.689 1.928 1.642 -0.080 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.768 1.881 -0.042 1.674 1.796 1.709 -0.075 -0.125 -0.084 0.005 0.007 0.008 0.008 0.006 12 6.760 1.808 -0.018 1.720 1.747 1.754 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.764 1.717 1.755 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.822 1.859 -0.045 1.778 1.736 1.775 -0.109 -0.099 -0.107 0.007 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.039 1.758 1.741 1.746 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.792 1.858 -0.039 1.757 1.742 1.746 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.822 1.859 -0.045 1.779 1.735 1.775 -0.109 -0.099 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.786 1.858 -0.038 1.764 1.717 1.757 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.818 1.860 -0.045 1.776 1.731 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.818 1.860 -0.045 1.775 1.731 1.775 -0.108 -0.098 -0.107 0.007 0.008 0.006 0.007 0.007 33 6.782 1.862 -0.039 1.735 1.751 1.739 -0.096 -0.106 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.823 1.860 -0.045 1.772 1.739 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.822 1.860 -0.045 1.773 1.738 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.830 1.854 -0.043 1.774 1.756 1.771 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.830 1.854 -0.043 1.774 1.756 1.771 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.042 1.763 1.755 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.772 1.760 1.771 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.173 0.390 0.195 1.971 1.984 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.167 0.299 0.302 1.981 1.968 1.968 1.981 1.971 0.005 0.007 0.008 0.007 0.003 0.227 0.233 0.208 15 11.192 0.369 0.219 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.190 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 17 11.166 0.299 0.301 1.981 1.968 1.968 1.980 1.971 0.005 0.007 0.009 0.007 0.003 0.226 0.233 0.207 18 11.173 0.390 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 19 11.173 0.304 0.303 1.973 1.976 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.218 20 11.176 0.304 0.303 1.973 1.977 1.968 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 21 11.209 0.362 0.233 1.972 1.981 1.973 1.983 1.973 0.006 0.005 0.007 0.002 0.006 0.240 0.232 0.234 22 11.166 0.319 0.287 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.217 23 11.166 0.320 0.287 1.972 1.979 1.969 1.971 1.979 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.217 24 11.209 0.352 0.237 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.235 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.227 0.232 38 11.179 0.351 0.226 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.178 0.350 0.227 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.228 40 11.239 0.446 0.180 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.188 0.364 0.220 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.188 0.364 0.220 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 43 11.187 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.191 0.338 0.240 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.235 45 11.195 0.341 0.239 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.236 46 11.186 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.219 0.392 0.212 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 48 11.214 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.233 61 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 63 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.067 0.503 0.035 0.208 0.244 0.206 0.113 0.072 0.114 0.145 0.110 0.067 0.107 0.143 134 2.069 0.503 0.035 0.207 0.245 0.206 0.113 0.072 0.114 0.145 0.111 0.067 0.107 0.143 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 388 MB siesta: ============================== Begin CG move = 77 ============================== outcoor: Atomic coordinates (fractional): 0.46481068 0.42227734 0.38112054 1 1 O 0.50399604 0.92214595 0.38098607 1 2 O 0.99160512 0.17259355 0.38171011 1 3 O 0.97590221 0.67244761 0.38095725 1 4 O 0.64673364 0.14895464 0.38053084 1 5 O 0.65102695 0.66626608 0.38216303 1 6 O 0.81383255 0.41224737 0.38050546 1 7 O 0.79999807 0.93093673 0.38073326 1 8 O 0.16899241 0.43079017 0.38086334 1 9 O 0.15499767 0.91165475 0.38096059 1 10 O 0.31892330 0.16667963 0.38243268 1 11 O 0.32163013 0.64895113 0.38049375 1 12 O 0.64934181 0.32848473 0.37151642 2 13 Zn 0.66223538 0.80963691 0.36153377 2 14 Zn 0.98463201 0.33737380 0.36999822 2 15 Zn 0.98435645 0.83761956 0.36995054 2 16 Zn 0.30667588 0.30959487 0.36159370 2 17 Zn 0.31927874 0.82858792 0.37142056 2 18 Zn 0.45384962 0.08782458 0.36100675 2 19 Zn 0.51484014 0.58762740 0.36110939 2 20 Zn 0.15141736 0.07880848 0.37177942 2 21 Zn 0.12074258 0.59836285 0.36156595 2 22 Zn 0.84839562 0.09874135 0.36163668 2 23 Zn 0.81717361 0.57864351 0.37021217 2 24 Zn 0.64624991 0.33015783 0.32740070 1 25 O 0.65305351 0.83095588 0.32148792 1 26 O 0.98930814 0.33604239 0.32591850 1 27 O 0.97959385 0.83602034 0.32588433 1 28 O 0.31565340 0.33089134 0.32156138 1 29 O 0.32230966 0.83027183 0.32743288 1 30 O 0.48322053 0.08309170 0.32103302 1 31 O 0.48525393 0.58300708 0.32109302 1 32 O 0.15165519 0.08133873 0.32547535 1 33 O 0.14923107 0.58914758 0.32145228 1 34 O 0.81937563 0.08929086 0.32154791 1 35 O 0.81700016 0.58112712 0.32485124 1 36 O 0.81702988 0.41247397 0.31138349 2 37 Zn 0.82008685 0.92058678 0.30889496 2 38 Zn 0.14882644 0.42050251 0.30887904 2 39 Zn 0.15171608 0.91296893 0.31145443 2 40 Zn 0.48672735 0.41208334 0.30912869 2 41 Zn 0.48188902 0.91217619 0.30910460 2 42 Zn 0.65046735 0.17175540 0.30795338 2 43 Zn 0.65957414 0.66201207 0.30718244 2 44 Zn 0.30832537 0.16187945 0.30725685 2 45 Zn 0.31811034 0.67190093 0.30806838 2 46 Zn 0.99463361 0.17173485 0.30899825 2 47 Zn 0.97433294 0.67191631 0.30886262 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31920816 0.50179026 0.39167878 4 133 Al 0.64945472 0.00185092 0.39158216 4 134 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 -4.5675 D Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2944 -118090.2855 -118090.2855 0.0028 -4.2259 Dipole moment in unit cell = 0.0000 -0.0000 -4.5824 D Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e siesta: 2 -118090.2944 -118090.2942 -118090.2942 0.0009 -4.2233 Dipole moment in unit cell = 0.0000 -0.0000 -4.5762 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e siesta: 3 -118090.2944 -118090.2909 -118090.2909 0.0011 -4.2224 Dipole moment in unit cell = 0.0000 -0.0000 -4.5666 D Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e siesta: 4 -118090.2944 -118090.2935 -118090.2935 0.0003 -4.2258 Dipole moment in unit cell = 0.0000 -0.0000 -4.5670 D Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e siesta: E_KS(eV) = -118090.2935 siesta: Atomic forces (eV/Ang): 1 0.020428 -0.010057 -0.019327 2 -0.017724 0.004112 -0.018483 3 -0.021188 -0.007157 0.001021 4 0.016307 -0.018013 -0.008161 5 0.014405 0.011685 -0.014568 6 0.006070 -0.006955 0.009805 7 -0.009443 -0.004390 0.001538 8 -0.048847 0.020670 0.001598 9 -0.007687 -0.002607 -0.021418 10 -0.000857 -0.001706 0.003066 11 -0.014564 0.002534 -0.005369 12 -0.008115 -0.024634 0.008509 13 0.013101 0.012362 -0.016654 14 -0.010787 -0.014047 0.007000 15 -0.011790 0.001505 -0.007349 16 -0.008324 -0.002045 -0.008698 17 -0.005259 -0.025364 -0.009575 18 0.001354 -0.003687 -0.001749 19 -0.016103 -0.014723 0.008857 20 -0.012480 0.014926 -0.014143 21 0.005071 -0.005229 0.007417 22 -0.011982 0.023189 0.015424 23 0.011604 0.003557 -0.011543 24 0.002417 0.009512 -0.009525 25 0.016641 -0.007682 0.005123 26 0.003071 -0.006670 0.026474 27 -0.014268 -0.022450 0.007731 28 0.014492 -0.015232 -0.004271 29 -0.002966 -0.005024 0.026889 30 -0.012886 0.000960 0.010118 31 0.000038 -0.000898 -0.002459 32 0.014419 -0.004032 0.008354 33 -0.008859 -0.012317 -0.018723 34 0.007194 -0.002451 -0.002189 35 -0.003895 -0.002950 -0.006647 36 0.009830 -0.009960 -0.005864 37 0.003752 -0.003034 -0.006169 38 0.005172 0.009287 0.011188 39 -0.010116 0.010240 0.013182 40 -0.012070 0.000583 -0.006149 41 0.003878 0.006543 -0.005459 42 -0.001132 -0.009210 0.010228 43 0.006004 0.016384 0.000350 44 0.016653 0.004041 0.008139 45 -0.002880 -0.004241 0.007634 46 0.011192 -0.022519 -0.004186 47 0.008529 -0.006775 -0.013632 48 0.016628 0.000158 0.003546 49 -0.079113 -0.075334 0.959334 50 -0.020240 0.016084 0.224247 51 0.016972 0.014153 0.222412 52 0.079457 -0.063789 0.978896 53 0.050660 -0.056880 0.373673 54 -0.045782 -0.057759 0.367277 55 -0.040601 0.087477 0.465808 56 0.010053 0.024881 0.152485 57 0.088942 0.085811 0.614777 58 -0.094979 0.083738 0.588752 59 -0.016284 0.020624 0.169848 60 0.041184 0.090018 0.470706 61 0.062111 0.031755 -0.023172 62 0.071465 -0.083240 -0.092671 63 0.004209 0.000357 -0.062242 64 -0.008429 0.000380 -0.062519 65 -0.065260 -0.081168 -0.098061 66 -0.050785 0.032192 -0.017507 67 -0.024569 0.006199 -0.185413 68 -0.091281 0.038884 -0.265371 69 -0.061778 -0.010888 -0.172947 70 0.069924 -0.001089 -0.177945 71 0.089616 0.046623 -0.267513 72 0.024894 0.015023 -0.188619 73 -0.011171 0.009248 0.042437 74 -0.010196 0.009611 0.023954 75 0.005357 0.008827 0.066908 76 0.001942 0.007550 0.067020 77 0.010691 0.009648 0.019314 78 0.012520 0.006110 0.037962 79 0.007694 0.000210 0.092080 80 0.015351 -0.003616 0.060317 81 0.007135 0.005119 0.047861 82 -0.007542 0.004882 0.050395 83 -0.012688 -0.004866 0.064574 84 -0.005578 -0.002694 0.098677 85 0.006078 0.041046 0.059807 86 -0.003060 0.041914 0.060030 87 -0.016307 0.035837 0.048104 88 -0.012165 0.044302 0.049028 89 0.008188 0.042500 0.048508 90 0.012166 0.030566 0.047816 91 -0.013150 -0.015986 -0.133728 92 -0.005453 -0.020196 -0.131267 93 0.006244 -0.015164 -0.128831 94 0.015301 -0.024059 -0.142243 95 0.005962 -0.023002 -0.148136 96 -0.010375 -0.023080 -0.145580 97 0.003397 0.023227 0.172497 98 0.003294 0.019958 0.170165 99 -0.001123 0.022090 0.167450 100 0.000750 0.021347 0.166327 101 -0.001749 0.020164 0.171754 102 -0.002431 0.022738 0.172738 103 0.000350 -0.019589 0.025333 104 -0.000872 -0.019513 0.028692 105 -0.002232 -0.018730 0.029799 106 0.000727 -0.018140 0.028976 107 0.002247 -0.018571 0.028291 108 0.001392 -0.018323 0.025814 109 0.000116 -0.167434 -0.175809 110 -0.000511 -0.165907 -0.175990 111 -0.002221 -0.168687 -0.173161 112 -0.001890 -0.165473 -0.174002 113 0.001023 -0.166009 -0.175259 114 0.001486 -0.168071 -0.173357 115 -0.001280 0.068086 -0.204339 116 0.000189 0.067949 -0.203826 117 0.001862 0.068566 -0.204860 118 0.000475 0.066595 -0.208014 119 -0.000886 0.066037 -0.208070 120 -0.002533 0.068154 -0.204903 121 -0.000199 0.066551 -0.341258 122 0.000002 0.066697 -0.338969 123 -0.000544 0.067166 -0.336395 124 -0.000423 0.067687 -0.335993 125 0.000630 0.066087 -0.349535 126 0.000666 0.065003 -0.351070 127 -0.000011 -0.029770 -0.204665 128 0.000024 -0.030120 -0.207181 129 -0.000045 -0.030767 -0.209690 130 -0.000116 -0.030687 -0.209370 131 0.000071 -0.028764 -0.196346 132 0.000025 -0.028678 -0.195669 133 -0.020757 0.036870 -0.019279 134 0.051463 -0.017452 -0.019503 ---------------------------------------- Tot 0.001728 -0.134764 -0.318556 ---------------------------------------- Max 0.978896 Res 0.121476 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.051463 constrained Stress-tensor-Voigt (kbar): -17.99 -18.18 -8.14 0.00 -0.62 0.00 (Free)E + p*V (eV/cell) -118041.4226 Target enthalpy (eV/cell) -118090.2935 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.758 1.812 -0.019 1.739 1.745 1.733 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.757 1.812 -0.019 1.739 1.745 1.732 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 3 6.780 1.860 -0.036 1.668 1.863 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.781 1.859 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.761 1.808 -0.018 1.721 1.747 1.754 -0.100 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.766 1.882 -0.042 1.672 1.794 1.708 -0.074 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.791 1.841 -0.030 1.691 1.926 1.640 -0.081 -0.148 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.770 1.817 -0.022 1.743 1.747 1.742 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 9 6.770 1.817 -0.023 1.743 1.746 1.744 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.689 1.928 1.642 -0.080 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.768 1.881 -0.042 1.674 1.796 1.709 -0.075 -0.125 -0.084 0.005 0.007 0.008 0.008 0.006 12 6.760 1.808 -0.018 1.720 1.747 1.754 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.764 1.717 1.755 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.822 1.859 -0.045 1.778 1.736 1.775 -0.109 -0.099 -0.107 0.007 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.039 1.758 1.741 1.746 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.792 1.858 -0.039 1.757 1.742 1.746 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.822 1.859 -0.045 1.779 1.735 1.775 -0.109 -0.099 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.786 1.858 -0.038 1.764 1.717 1.757 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.818 1.860 -0.045 1.776 1.731 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.818 1.860 -0.045 1.775 1.731 1.775 -0.108 -0.098 -0.107 0.007 0.008 0.006 0.007 0.007 33 6.782 1.862 -0.039 1.734 1.751 1.739 -0.096 -0.106 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.823 1.860 -0.045 1.772 1.739 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.822 1.860 -0.045 1.773 1.738 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.830 1.854 -0.043 1.774 1.756 1.771 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.042 1.763 1.755 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.772 1.759 1.771 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.173 0.390 0.195 1.971 1.984 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.167 0.299 0.302 1.981 1.968 1.968 1.981 1.971 0.005 0.007 0.009 0.007 0.003 0.227 0.233 0.208 15 11.192 0.369 0.219 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.190 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 17 11.166 0.299 0.301 1.981 1.968 1.968 1.980 1.971 0.005 0.007 0.009 0.007 0.003 0.226 0.233 0.207 18 11.173 0.390 0.195 1.971 1.983 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 19 11.174 0.304 0.303 1.973 1.976 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.218 20 11.175 0.304 0.303 1.973 1.977 1.968 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 21 11.209 0.362 0.233 1.972 1.981 1.973 1.983 1.973 0.006 0.005 0.007 0.002 0.006 0.240 0.232 0.234 22 11.166 0.319 0.287 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.217 23 11.166 0.320 0.287 1.972 1.979 1.969 1.971 1.979 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.217 24 11.208 0.352 0.237 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.235 0.442 0.181 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.227 0.232 38 11.179 0.351 0.226 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.179 0.350 0.226 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.230 0.228 40 11.239 0.446 0.180 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.188 0.364 0.220 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.188 0.364 0.220 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 43 11.187 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.191 0.338 0.240 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.235 45 11.195 0.341 0.239 1.977 1.979 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.236 46 11.186 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.219 0.392 0.212 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 48 11.214 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.233 61 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 63 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.068 0.503 0.035 0.208 0.245 0.206 0.113 0.072 0.114 0.145 0.110 0.067 0.107 0.143 134 2.068 0.503 0.035 0.207 0.245 0.206 0.113 0.072 0.114 0.145 0.111 0.067 0.107 0.143 mulliken: Qtot = 1128.000 cgvc: Finished line minimization 30. Mean atomic displacement = 0.0031 * Maximum dynamic memory allocated = 388 MB siesta: ============================== Begin CG move = 78 ============================== outcoor: Atomic coordinates (fractional): 0.46488242 0.42214583 0.38103081 1 1 O 0.50385595 0.92221798 0.38089285 1 2 O 0.99142458 0.17248504 0.38175405 1 3 O 0.97614898 0.67228949 0.38094217 1 4 O 0.64710975 0.14894042 0.38050287 1 5 O 0.65109587 0.66634997 0.38216234 1 6 O 0.81371079 0.41220444 0.38050101 1 7 O 0.79982682 0.93090843 0.38065883 1 8 O 0.16895950 0.43064817 0.38073192 1 9 O 0.15505721 0.91175138 0.38097434 1 10 O 0.31873136 0.16681633 0.38238300 1 11 O 0.32150381 0.64874077 0.38053126 1 12 O 0.64940958 0.32844946 0.37149178 2 13 Zn 0.66209971 0.80963905 0.36151187 2 14 Zn 0.98448382 0.33728300 0.36999274 2 15 Zn 0.98440759 0.83760523 0.36994447 2 16 Zn 0.30654931 0.30954630 0.36152404 2 17 Zn 0.31920737 0.82849394 0.37142216 2 18 Zn 0.45368470 0.08773456 0.36101790 2 19 Zn 0.51476864 0.58771584 0.36107292 2 20 Zn 0.15135365 0.07881763 0.37177470 2 21 Zn 0.12071534 0.59850632 0.36157325 2 22 Zn 0.84849285 0.09880937 0.36160954 2 23 Zn 0.81718633 0.57871863 0.37021127 2 24 Zn 0.64648285 0.33009995 0.32739515 1 25 O 0.65297549 0.83093443 0.32151094 1 26 O 0.98917768 0.33570257 0.32593249 1 27 O 0.97979055 0.83577541 0.32587869 1 28 O 0.31564683 0.33088682 0.32154352 1 29 O 0.32208273 0.83027168 0.32745766 1 30 O 0.48314760 0.08315318 0.32105267 1 31 O 0.48542903 0.58301374 0.32109545 1 32 O 0.15160426 0.08121848 0.32545226 1 33 O 0.14941104 0.58898074 0.32146869 1 34 O 0.81924935 0.08915215 0.32154240 1 35 O 0.81719044 0.58105447 0.32484024 1 36 O 0.81709622 0.41240389 0.31138665 2 37 Zn 0.82026689 0.92060277 0.30890821 2 38 Zn 0.14855390 0.42049808 0.30888044 2 39 Zn 0.15162394 0.91295657 0.31144853 2 40 Zn 0.48692049 0.41216570 0.30910777 2 41 Zn 0.48177380 0.91217309 0.30913608 2 42 Zn 0.65051457 0.17184229 0.30791273 2 43 Zn 0.65976636 0.66199620 0.30719386 2 44 Zn 0.30820355 0.16180803 0.30726822 2 45 Zn 0.31820278 0.67169985 0.30806278 2 46 Zn 0.99465618 0.17159486 0.30896364 2 47 Zn 0.97454139 0.67186709 0.30885018 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31906079 0.50174066 0.39161890 4 133 Al 0.64981953 0.00167312 0.39151217 4 134 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 -4.6555 D Electric field for dipole correction = 0.000000 0.000000 0.001287 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2947 -118090.3309 -118090.3309 0.0149 -4.2236 Dipole moment in unit cell = 0.0000 -0.0000 -4.2963 D Electric field for dipole correction = 0.000000 0.000000 0.001188 Ry/Bohr/e siesta: 2 -118090.2989 -118090.2960 -118090.2960 0.0030 -4.2223 Dipole moment in unit cell = 0.0000 -0.0000 -4.4832 D Electric field for dipole correction = 0.000000 0.000000 0.001239 Ry/Bohr/e siesta: 3 -118090.2957 -118090.3137 -118090.3137 0.0075 -4.2263 Dipole moment in unit cell = 0.0000 -0.0000 -4.5885 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 4 -118090.2948 -118090.2981 -118090.2981 0.0015 -4.2247 Dipole moment in unit cell = 0.0000 -0.0000 -4.5933 D Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e siesta: 5 -118090.2947 -118090.2972 -118090.2972 0.0012 -4.2253 Dipole moment in unit cell = 0.0000 -0.0000 -4.5857 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: 6 -118090.2948 -118090.2949 -118090.2949 0.0004 -4.2246 Dipole moment in unit cell = 0.0000 -0.0000 -4.5859 D Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e siesta: E_KS(eV) = -118090.2949 siesta: Atomic forces (eV/Ang): 1 -0.021441 0.025158 -0.008913 2 0.027571 0.019603 0.002173 3 -0.004741 0.000898 0.004204 4 -0.030312 0.025876 0.016668 5 0.003269 -0.014653 -0.001712 6 -0.014515 -0.020293 0.000698 7 0.011482 0.022459 0.001784 8 0.042964 -0.026709 -0.011263 9 -0.004616 0.014732 -0.004403 10 -0.014164 -0.022582 0.003532 11 -0.007492 -0.010574 0.014090 12 -0.000931 0.038192 -0.014174 13 -0.008008 0.007117 -0.012820 14 -0.005408 -0.028314 0.023311 15 0.003792 0.009176 0.002746 16 -0.006807 -0.006147 0.000114 17 0.010956 -0.011067 0.020796 18 0.002164 0.007634 -0.001681 19 0.011294 0.002675 0.017835 20 0.013156 0.002176 0.030059 21 -0.000911 0.004946 0.010276 22 0.023496 -0.025510 -0.026389 23 -0.007284 0.005615 -0.007675 24 0.002574 -0.018922 -0.007805 25 0.002397 0.001395 -0.007531 26 0.017513 0.000842 -0.008287 27 -0.006376 -0.005949 -0.000519 28 -0.002826 0.001275 0.003133 29 0.001663 0.009054 -0.011924 30 -0.003561 -0.016938 -0.002866 31 0.011679 -0.001912 -0.016930 32 0.004097 -0.001553 -0.011275 33 -0.015221 -0.008489 -0.008994 34 -0.001890 0.012349 -0.005846 35 0.007990 0.010280 -0.013939 36 0.005867 -0.004314 -0.003507 37 0.001718 0.004369 -0.009285 38 -0.005829 -0.015899 0.012416 39 0.003311 -0.014481 0.022794 40 0.004511 -0.005850 -0.011162 41 -0.010512 -0.029352 0.016352 42 0.000742 -0.005084 -0.000883 43 -0.009152 -0.008838 0.010646 44 0.011177 0.014053 -0.006874 45 0.019106 0.014983 -0.004303 46 -0.001248 0.024956 0.003171 47 -0.007456 0.004094 -0.008584 48 0.001596 -0.001994 0.005203 49 -0.078307 -0.076472 0.957598 50 -0.018516 0.015376 0.229710 51 0.014504 0.014436 0.222849 52 0.077685 -0.064393 0.976026 53 0.051960 -0.055406 0.368360 54 -0.046207 -0.058971 0.376513 55 -0.039309 0.088357 0.454126 56 0.010673 0.023867 0.157435 57 0.087558 0.084883 0.607379 58 -0.093049 0.082916 0.585866 59 -0.017497 0.020714 0.170207 60 0.041705 0.088332 0.470736 61 0.061830 0.029323 -0.024720 62 0.070372 -0.083548 -0.092286 63 0.000562 -0.001819 -0.060111 64 -0.006437 0.001924 -0.063954 65 -0.061384 -0.081815 -0.099113 66 -0.050707 0.031320 -0.018936 67 -0.025719 0.003494 -0.182268 68 -0.089644 0.040853 -0.263647 69 -0.061825 -0.009103 -0.174383 70 0.069810 -0.000159 -0.178841 71 0.090786 0.048121 -0.269641 72 0.023230 0.015641 -0.185653 73 -0.011164 0.009586 0.043210 74 -0.009924 0.009567 0.023912 75 0.005886 0.009185 0.066366 76 0.001851 0.007388 0.067171 77 0.010059 0.009688 0.019034 78 0.012547 0.006168 0.038212 79 0.007793 0.000718 0.092134 80 0.015037 -0.004031 0.060064 81 0.007006 0.004750 0.048064 82 -0.007580 0.004621 0.050412 83 -0.012699 -0.004996 0.065119 84 -0.005327 -0.002704 0.098191 85 0.006407 0.041000 0.059459 86 -0.003154 0.042028 0.059887 87 -0.016244 0.035626 0.048643 88 -0.012136 0.044554 0.048933 89 0.007806 0.042279 0.048223 90 0.012208 0.030827 0.048020 91 -0.013026 -0.016013 -0.133717 92 -0.005339 -0.020169 -0.131117 93 0.006322 -0.015002 -0.128843 94 0.015131 -0.024407 -0.142209 95 0.005769 -0.022980 -0.148283 96 -0.010317 -0.023079 -0.145206 97 0.003384 0.023260 0.172492 98 0.003295 0.019879 0.170171 99 -0.001200 0.022087 0.167509 100 0.000765 0.021287 0.166340 101 -0.001660 0.020222 0.171820 102 -0.002444 0.022656 0.172746 103 0.000348 -0.019620 0.025426 104 -0.000829 -0.019450 0.028707 105 -0.002201 -0.018731 0.029879 106 0.000702 -0.018100 0.028864 107 0.002219 -0.018570 0.028361 108 0.001356 -0.018313 0.025753 109 0.000083 -0.167464 -0.175733 110 -0.000512 -0.165829 -0.175961 111 -0.002193 -0.168701 -0.173111 112 -0.001882 -0.165401 -0.173989 113 0.001024 -0.166008 -0.175274 114 0.001476 -0.167995 -0.173327 115 -0.001268 0.068032 -0.204350 116 0.000214 0.067945 -0.203806 117 0.001852 0.068516 -0.204882 118 0.000441 0.066588 -0.207955 119 -0.000890 0.065961 -0.208044 120 -0.002523 0.068169 -0.204854 121 -0.000189 0.066582 -0.341177 122 0.000008 0.066692 -0.338902 123 -0.000549 0.067186 -0.336318 124 -0.000424 0.067686 -0.335913 125 0.000612 0.066121 -0.349459 126 0.000659 0.064994 -0.351001 127 -0.000009 -0.029782 -0.204750 128 0.000023 -0.030133 -0.207267 129 -0.000045 -0.030778 -0.209776 130 -0.000117 -0.030697 -0.209455 131 0.000070 -0.028775 -0.196432 132 0.000026 -0.028690 -0.195754 133 0.016625 -0.051362 -0.017651 134 -0.066158 0.041993 -0.011631 ---------------------------------------- Tot 0.024456 -0.067584 -0.287313 ---------------------------------------- Max 0.976026 Res 0.121282 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.066158 constrained Stress-tensor-Voigt (kbar): -17.99 -18.23 -8.22 0.03 -0.64 0.02 (Free)E + p*V (eV/cell) -118041.2851 Target enthalpy (eV/cell) -118090.2949 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.756 1.812 -0.019 1.738 1.745 1.731 -0.096 -0.084 -0.098 0.006 0.005 0.003 0.006 0.008 2 6.757 1.812 -0.019 1.738 1.746 1.731 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 3 6.780 1.861 -0.036 1.668 1.862 1.688 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.782 1.859 -0.036 1.667 1.868 1.686 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.761 1.808 -0.018 1.720 1.747 1.754 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 6 6.766 1.882 -0.042 1.672 1.794 1.708 -0.074 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.791 1.841 -0.030 1.691 1.926 1.640 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.772 1.818 -0.023 1.744 1.747 1.744 -0.097 -0.085 -0.105 0.007 0.005 0.004 0.006 0.008 9 6.771 1.817 -0.023 1.743 1.746 1.744 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.689 1.928 1.642 -0.080 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.769 1.881 -0.042 1.674 1.796 1.709 -0.075 -0.125 -0.084 0.005 0.007 0.008 0.008 0.006 12 6.762 1.808 -0.018 1.723 1.747 1.754 -0.101 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.764 1.717 1.755 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.822 1.859 -0.045 1.778 1.736 1.775 -0.109 -0.099 -0.107 0.007 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.039 1.758 1.741 1.747 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.793 1.858 -0.039 1.757 1.742 1.747 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.822 1.859 -0.045 1.779 1.735 1.775 -0.109 -0.099 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.786 1.857 -0.038 1.764 1.717 1.757 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.818 1.860 -0.045 1.776 1.731 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.818 1.860 -0.045 1.776 1.731 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.783 1.862 -0.039 1.735 1.751 1.739 -0.095 -0.106 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.823 1.860 -0.045 1.772 1.740 1.778 -0.106 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.822 1.860 -0.045 1.772 1.738 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.755 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.772 1.760 1.771 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.173 0.389 0.195 1.971 1.984 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.166 0.298 0.302 1.981 1.968 1.968 1.981 1.971 0.005 0.007 0.008 0.007 0.003 0.227 0.233 0.208 15 11.192 0.369 0.219 1.975 1.982 1.975 1.981 1.972 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.191 0.367 0.219 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.220 17 11.165 0.298 0.302 1.981 1.968 1.968 1.980 1.971 0.005 0.007 0.009 0.007 0.003 0.226 0.233 0.208 18 11.173 0.390 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.214 0.230 0.223 19 11.173 0.304 0.303 1.973 1.976 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.218 20 11.175 0.304 0.303 1.973 1.977 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 21 11.209 0.362 0.233 1.972 1.981 1.973 1.983 1.973 0.006 0.005 0.007 0.002 0.006 0.240 0.232 0.234 22 11.165 0.317 0.288 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.217 23 11.165 0.319 0.288 1.972 1.979 1.969 1.971 1.979 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.217 24 11.209 0.353 0.236 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.235 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.227 0.232 38 11.179 0.352 0.226 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.179 0.351 0.226 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.228 40 11.238 0.445 0.180 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.188 0.365 0.220 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.188 0.365 0.220 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 43 11.186 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.191 0.339 0.240 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.235 45 11.195 0.341 0.239 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.236 46 11.187 0.369 0.216 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.219 0.391 0.212 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 48 11.214 0.387 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.233 61 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.232 63 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 67 11.166 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.347 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.068 0.503 0.035 0.208 0.245 0.206 0.113 0.072 0.114 0.145 0.111 0.067 0.107 0.143 134 2.068 0.502 0.035 0.207 0.245 0.206 0.114 0.072 0.114 0.145 0.111 0.067 0.107 0.143 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 389 MB siesta: ============================== Begin CG move = 79 ============================== outcoor: Atomic coordinates (fractional): 0.46485797 0.42219064 0.38106139 1 1 O 0.50390369 0.92219343 0.38092462 1 2 O 0.99148611 0.17252202 0.38173908 1 3 O 0.97606489 0.67234337 0.38094731 1 4 O 0.64698158 0.14894526 0.38051240 1 5 O 0.65107239 0.66632138 0.38216257 1 6 O 0.81375228 0.41221907 0.38050253 1 7 O 0.79988518 0.93091808 0.38068419 1 8 O 0.16897071 0.43069656 0.38077671 1 9 O 0.15503692 0.91171845 0.38096966 1 10 O 0.31879677 0.16676975 0.38239993 1 11 O 0.32154686 0.64881246 0.38051848 1 12 O 0.64938648 0.32846148 0.37150018 2 13 Zn 0.66214594 0.80963832 0.36151933 2 14 Zn 0.98453432 0.33731394 0.36999461 2 15 Zn 0.98439016 0.83761011 0.36994654 2 16 Zn 0.30659244 0.30956285 0.36154778 2 17 Zn 0.31923169 0.82852596 0.37142162 2 18 Zn 0.45374090 0.08776524 0.36101410 2 19 Zn 0.51479301 0.58768570 0.36108535 2 20 Zn 0.15137536 0.07881451 0.37177631 2 21 Zn 0.12072462 0.59845743 0.36157076 2 22 Zn 0.84845972 0.09878619 0.36161879 2 23 Zn 0.81718199 0.57869303 0.37021158 2 24 Zn 0.64640347 0.33011968 0.32739704 1 25 O 0.65300207 0.83094174 0.32150309 1 26 O 0.98922214 0.33581837 0.32592772 1 27 O 0.97972352 0.83585888 0.32588061 1 28 O 0.31564907 0.33088836 0.32154960 1 29 O 0.32216006 0.83027173 0.32744921 1 30 O 0.48317245 0.08313223 0.32104598 1 31 O 0.48536936 0.58301147 0.32109462 1 32 O 0.15162162 0.08125946 0.32546013 1 33 O 0.14934971 0.58903759 0.32146310 1 34 O 0.81929238 0.08919942 0.32154427 1 35 O 0.81712560 0.58107923 0.32484399 1 36 O 0.81707361 0.41242777 0.31138557 2 37 Zn 0.82020554 0.92059732 0.30890370 2 38 Zn 0.14864678 0.42049959 0.30887996 2 39 Zn 0.15165534 0.91296078 0.31145054 2 40 Zn 0.48685468 0.41213763 0.30911490 2 41 Zn 0.48181306 0.91217415 0.30912535 2 42 Zn 0.65049848 0.17181268 0.30792659 2 43 Zn 0.65970086 0.66200161 0.30718997 2 44 Zn 0.30824506 0.16183237 0.30726434 2 45 Zn 0.31817128 0.67176837 0.30806469 2 46 Zn 0.99464849 0.17164257 0.30897543 2 47 Zn 0.97447036 0.67188386 0.30885442 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31911101 0.50175757 0.39163931 4 133 Al 0.64969521 0.00173371 0.39153602 4 134 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 -4.5548 D Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118090.2952 -118090.2824 -118090.2824 0.0014 -4.2299 Dipole moment in unit cell = 0.0000 -0.0000 -4.6741 D Electric field for dipole correction = 0.000000 0.000000 0.001292 Ry/Bohr/e siesta: 2 -118090.2947 -118090.2944 -118090.2944 0.0011 -4.2253 Dipole moment in unit cell = 0.0000 -0.0000 -4.6003 D Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e siesta: 3 -118090.2950 -118090.2872 -118090.2872 0.0007 -4.2259 Dipole moment in unit cell = 0.0000 -0.0000 -4.5771 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e siesta: 4 -118090.2951 -118090.2928 -118090.2928 0.0002 -4.2231 Dipole moment in unit cell = 0.0000 -0.0000 -4.5755 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e siesta: E_KS(eV) = -118090.2930 siesta: Atomic forces (eV/Ang): 1 -0.006366 0.012947 -0.012519 2 0.011878 0.015909 -0.004307 3 -0.009173 -0.002172 0.003420 4 -0.015680 0.012696 0.009222 5 0.006725 -0.006794 -0.004235 6 -0.007844 -0.015949 0.003781 7 0.005288 0.014730 0.002430 8 0.012803 -0.012354 -0.006246 9 -0.005003 0.008577 -0.010991 10 -0.010387 -0.015873 0.003812 11 -0.009612 -0.006113 0.008470 12 -0.000915 0.019320 -0.004656 13 -0.001058 0.008534 -0.014341 14 -0.008328 -0.022999 0.015800 15 -0.000490 0.007693 -0.000545 16 -0.006387 -0.005133 -0.003268 17 0.004825 -0.015029 0.010780 18 0.000846 0.004938 -0.002241 19 0.002325 -0.003092 0.014892 20 0.004664 0.005065 0.016024 21 0.001407 0.001823 0.009081 22 0.011207 -0.003262 -0.009092 23 -0.003674 0.008089 -0.011343 24 0.000998 -0.008138 -0.008051 25 0.006570 -0.001464 -0.003917 26 0.012909 -0.002452 0.002241 27 -0.008870 -0.011967 0.002046 28 0.002280 -0.004175 0.001301 29 0.000452 0.004229 -0.001032 30 -0.006702 -0.012313 0.001388 31 0.007667 -0.000678 -0.012506 32 0.007690 -0.001218 -0.005045 33 -0.014217 -0.010049 -0.011552 34 0.000883 0.007701 -0.005170 35 0.005613 0.005410 -0.011709 36 0.007722 -0.006337 -0.004112 37 0.003006 0.001440 -0.007890 38 -0.002999 -0.008084 0.012310 39 -0.000691 -0.005008 0.019988 40 -0.000747 -0.003651 -0.009571 41 -0.006279 -0.018697 0.008891 42 -0.000879 -0.005814 0.002557 43 -0.008084 0.000726 0.006785 44 0.013258 0.009892 -0.002149 45 0.012873 0.009008 -0.000846 46 0.002435 0.008125 -0.001199 47 -0.003080 0.001259 -0.011588 48 0.007762 0.001012 0.006437 49 -0.078463 -0.075939 0.958490 50 -0.018923 0.015464 0.228494 51 0.015018 0.014351 0.223306 52 0.078193 -0.064011 0.977012 53 0.051543 -0.055973 0.370297 54 -0.046097 -0.058698 0.374140 55 -0.039819 0.088190 0.457904 56 0.010282 0.024218 0.156325 57 0.087869 0.085182 0.609779 58 -0.093782 0.082831 0.587051 59 -0.017038 0.020758 0.170353 60 0.041574 0.089086 0.471078 61 0.061869 0.030065 -0.024335 62 0.070643 -0.083379 -0.092577 63 0.001740 -0.001218 -0.060968 64 -0.007131 0.001424 -0.063767 65 -0.062532 -0.081544 -0.098825 66 -0.050631 0.031618 -0.018796 67 -0.025338 0.004335 -0.183467 68 -0.090015 0.040209 -0.264393 69 -0.061721 -0.009676 -0.174209 70 0.069747 -0.000457 -0.178645 71 0.090374 0.047609 -0.269097 72 0.023687 0.015531 -0.186992 73 -0.011128 0.009549 0.043048 74 -0.010018 0.009549 0.023993 75 0.005694 0.009111 0.066535 76 0.001880 0.007396 0.067167 77 0.010227 0.009666 0.019215 78 0.012510 0.006154 0.038168 79 0.007766 0.000537 0.092115 80 0.015121 -0.003878 0.060151 81 0.007028 0.004865 0.048071 82 -0.007537 0.004742 0.050463 83 -0.012676 -0.004978 0.065020 84 -0.005386 -0.002725 0.098299 85 0.006311 0.040988 0.059481 86 -0.003104 0.041986 0.059871 87 -0.016261 0.035668 0.048452 88 -0.012140 0.044465 0.048923 89 0.007915 0.042335 0.048220 90 0.012197 0.030755 0.047938 91 -0.013085 -0.015981 -0.133775 92 -0.005379 -0.020176 -0.131253 93 0.006306 -0.015049 -0.128914 94 0.015182 -0.024308 -0.142256 95 0.005839 -0.022969 -0.148309 96 -0.010331 -0.023073 -0.145336 97 0.003385 0.023284 0.172508 98 0.003287 0.019917 0.170179 99 -0.001185 0.022107 0.167505 100 0.000750 0.021329 0.166333 101 -0.001694 0.020224 0.171810 102 -0.002440 0.022703 0.172758 103 0.000342 -0.019619 0.025417 104 -0.000845 -0.019490 0.028728 105 -0.002219 -0.018753 0.029876 106 0.000716 -0.018125 0.028936 107 0.002239 -0.018587 0.028358 108 0.001368 -0.018340 0.025790 109 0.000092 -0.167460 -0.175788 110 -0.000512 -0.165855 -0.176001 111 -0.002202 -0.168705 -0.173154 112 -0.001885 -0.165423 -0.174019 113 0.001023 -0.166011 -0.175298 114 0.001481 -0.168016 -0.173363 115 -0.001269 0.068054 -0.204365 116 0.000203 0.067954 -0.203832 117 0.001858 0.068535 -0.204896 118 0.000450 0.066598 -0.207998 119 -0.000889 0.065993 -0.208079 120 -0.002526 0.068168 -0.204895 121 -0.000189 0.066584 -0.341084 122 -0.000002 0.066711 -0.338802 123 -0.000542 0.067198 -0.336230 124 -0.000426 0.067705 -0.335824 125 0.000618 0.066125 -0.349376 126 0.000660 0.065010 -0.350910 127 -0.000009 -0.029795 -0.204837 128 0.000023 -0.030145 -0.207356 129 -0.000045 -0.030790 -0.209864 130 -0.000116 -0.030710 -0.209543 131 0.000070 -0.028787 -0.196521 132 0.000025 -0.028703 -0.195843 133 0.003558 -0.021580 -0.018679 134 -0.023114 0.021444 -0.015879 ---------------------------------------- Tot 0.014648 -0.074335 -0.299256 ---------------------------------------- Max 0.977012 Res 0.121178 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.023114 constrained Stress-tensor-Voigt (kbar): -17.99 -18.21 -8.19 0.02 -0.63 0.02 (Free)E + p*V (eV/cell) -118041.3319 Target enthalpy (eV/cell) -118090.2930 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.757 1.812 -0.019 1.738 1.745 1.732 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 2 6.757 1.812 -0.019 1.738 1.746 1.731 -0.096 -0.084 -0.099 0.006 0.005 0.003 0.006 0.008 3 6.780 1.861 -0.036 1.668 1.862 1.687 -0.078 -0.137 -0.079 0.006 0.007 0.005 0.006 0.006 4 6.782 1.859 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.078 0.006 0.007 0.005 0.006 0.006 5 6.761 1.808 -0.018 1.720 1.747 1.754 -0.100 -0.083 -0.095 0.008 0.007 0.003 0.003 0.006 6 6.766 1.882 -0.042 1.672 1.794 1.708 -0.074 -0.124 -0.083 0.005 0.007 0.008 0.008 0.006 7 6.791 1.841 -0.030 1.691 1.926 1.640 -0.081 -0.149 -0.075 0.007 0.006 0.004 0.006 0.005 8 6.771 1.818 -0.023 1.744 1.747 1.744 -0.097 -0.085 -0.105 0.007 0.005 0.004 0.006 0.008 9 6.771 1.817 -0.023 1.743 1.746 1.744 -0.097 -0.085 -0.104 0.007 0.005 0.004 0.006 0.008 10 6.792 1.841 -0.030 1.689 1.928 1.642 -0.080 -0.149 -0.075 0.007 0.006 0.003 0.006 0.005 11 6.769 1.881 -0.042 1.674 1.796 1.709 -0.075 -0.125 -0.084 0.005 0.007 0.008 0.008 0.006 12 6.761 1.808 -0.018 1.722 1.747 1.754 -0.100 -0.083 -0.094 0.008 0.007 0.003 0.003 0.006 25 6.785 1.858 -0.038 1.764 1.717 1.755 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 26 6.822 1.859 -0.045 1.778 1.736 1.775 -0.109 -0.099 -0.107 0.007 0.008 0.006 0.008 0.007 27 6.792 1.858 -0.039 1.758 1.741 1.747 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.792 1.858 -0.039 1.757 1.742 1.747 -0.100 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.822 1.859 -0.045 1.779 1.735 1.775 -0.109 -0.099 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.786 1.857 -0.038 1.764 1.717 1.757 -0.101 -0.101 -0.100 0.006 0.006 0.006 0.007 0.006 31 6.818 1.860 -0.045 1.776 1.731 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 32 6.818 1.860 -0.045 1.776 1.731 1.776 -0.108 -0.098 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.783 1.862 -0.039 1.734 1.751 1.739 -0.096 -0.106 -0.095 0.006 0.007 0.006 0.007 0.006 34 6.823 1.860 -0.045 1.772 1.739 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.822 1.860 -0.045 1.772 1.738 1.778 -0.106 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 51 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.806 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 53 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.763 1.755 1.763 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 59 6.831 1.856 -0.044 1.772 1.760 1.771 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 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 76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -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 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 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 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 11.173 0.390 0.195 1.971 1.984 1.975 1.983 1.974 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 14 11.167 0.298 0.302 1.981 1.968 1.968 1.981 1.971 0.005 0.007 0.008 0.007 0.003 0.227 0.233 0.208 15 11.192 0.369 0.219 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.221 16 11.190 0.367 0.219 1.975 1.982 1.975 1.981 1.971 0.006 0.005 0.008 0.005 0.007 0.234 0.235 0.220 17 11.165 0.298 0.302 1.981 1.968 1.968 1.980 1.971 0.005 0.007 0.009 0.007 0.003 0.226 0.233 0.208 18 11.173 0.390 0.195 1.971 1.983 1.975 1.983 1.975 0.008 0.005 0.008 0.006 0.008 0.214 0.229 0.223 19 11.174 0.304 0.303 1.973 1.976 1.967 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.218 20 11.175 0.304 0.303 1.973 1.977 1.968 1.971 1.979 0.004 0.007 0.009 0.007 0.005 0.217 0.234 0.219 21 11.209 0.362 0.233 1.972 1.981 1.973 1.983 1.973 0.006 0.005 0.007 0.002 0.006 0.240 0.232 0.234 22 11.165 0.318 0.288 1.972 1.979 1.969 1.971 1.978 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.217 23 11.166 0.320 0.288 1.972 1.979 1.969 1.971 1.979 0.004 0.006 0.009 0.007 0.006 0.209 0.232 0.217 24 11.208 0.353 0.237 1.973 1.980 1.974 1.982 1.974 0.006 0.005 0.007 0.003 0.005 0.242 0.235 0.235 37 11.235 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.234 0.227 0.232 38 11.179 0.352 0.226 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.229 39 11.179 0.351 0.226 1.977 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.228 40 11.238 0.445 0.180 1.978 1.980 1.977 1.979 1.976 0.005 0.005 0.008 0.005 0.006 0.235 0.227 0.232 41 11.188 0.365 0.220 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 42 11.188 0.365 0.220 1.977 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.230 43 11.187 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 44 11.191 0.339 0.240 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.235 45 11.195 0.341 0.239 1.977 1.980 1.974 1.979 1.977 0.005 0.005 0.006 0.005 0.005 0.230 0.236 0.236 46 11.186 0.369 0.216 1.977 1.979 1.974 1.979 1.978 0.005 0.005 0.007 0.006 0.005 0.229 0.227 0.230 47 11.219 0.391 0.212 1.977 1.979 1.975 1.979 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.233 0.234 48 11.214 0.387 0.213 1.977 1.979 1.975 1.980 1.978 0.005 0.005 0.007 0.005 0.005 0.233 0.232 0.233 61 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 62 11.176 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.233 0.232 63 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 64 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.229 0.228 0.231 65 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 66 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.231 67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 69 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.229 71 11.182 0.347 0.228 1.976 1.980 1.974 1.980 1.976 0.005 0.004 0.006 0.005 0.006 0.230 0.234 0.230 72 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.228 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 91 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.007 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 0.007 0.006 0.005 0.227 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.068 0.503 0.035 0.208 0.245 0.206 0.113 0.072 0.114 0.145 0.111 0.067 0.107 0.143 134 2.068 0.502 0.035 0.207 0.245 0.206 0.114 0.072 0.114 0.145 0.111 0.067 0.107 0.143 mulliken: Qtot = 1128.000 * Maximum dynamic memory allocated = 390 MB outcoor: Relaxed atomic coordinates (fractional): 0.46485797 0.42219064 0.38106139 1 1 O 0.50390369 0.92219343 0.38092462 1 2 O 0.99148611 0.17252202 0.38173908 1 3 O 0.97606489 0.67234337 0.38094731 1 4 O 0.64698158 0.14894526 0.38051240 1 5 O 0.65107239 0.66632138 0.38216257 1 6 O 0.81375228 0.41221907 0.38050253 1 7 O 0.79988518 0.93091808 0.38068419 1 8 O 0.16897071 0.43069656 0.38077671 1 9 O 0.15503692 0.91171845 0.38096966 1 10 O 0.31879677 0.16676975 0.38239993 1 11 O 0.32154686 0.64881246 0.38051848 1 12 O 0.64938648 0.32846148 0.37150018 2 13 Zn 0.66214594 0.80963832 0.36151933 2 14 Zn 0.98453432 0.33731394 0.36999461 2 15 Zn 0.98439016 0.83761011 0.36994654 2 16 Zn 0.30659244 0.30956285 0.36154778 2 17 Zn 0.31923169 0.82852596 0.37142162 2 18 Zn 0.45374090 0.08776524 0.36101410 2 19 Zn 0.51479301 0.58768570 0.36108535 2 20 Zn 0.15137536 0.07881451 0.37177631 2 21 Zn 0.12072462 0.59845743 0.36157076 2 22 Zn 0.84845972 0.09878619 0.36161879 2 23 Zn 0.81718199 0.57869303 0.37021158 2 24 Zn 0.64640347 0.33011968 0.32739704 1 25 O 0.65300207 0.83094174 0.32150309 1 26 O 0.98922214 0.33581837 0.32592772 1 27 O 0.97972352 0.83585888 0.32588061 1 28 O 0.31564907 0.33088836 0.32154960 1 29 O 0.32216006 0.83027173 0.32744921 1 30 O 0.48317245 0.08313223 0.32104598 1 31 O 0.48536936 0.58301147 0.32109462 1 32 O 0.15162162 0.08125946 0.32546013 1 33 O 0.14934971 0.58903759 0.32146310 1 34 O 0.81929238 0.08919942 0.32154427 1 35 O 0.81712560 0.58107923 0.32484399 1 36 O 0.81707361 0.41242777 0.31138557 2 37 Zn 0.82020554 0.92059732 0.30890370 2 38 Zn 0.14864678 0.42049959 0.30887996 2 39 Zn 0.15165534 0.91296078 0.31145054 2 40 Zn 0.48685468 0.41213763 0.30911490 2 41 Zn 0.48181306 0.91217415 0.30912535 2 42 Zn 0.65049848 0.17181268 0.30792659 2 43 Zn 0.65970086 0.66200161 0.30718997 2 44 Zn 0.30824506 0.16183237 0.30726434 2 45 Zn 0.31817128 0.67176837 0.30806469 2 46 Zn 0.99464849 0.17164257 0.30897543 2 47 Zn 0.97447036 0.67188386 0.30885442 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31911101 0.50175757 0.39163931 4 133 Al 0.64969521 0.00173371 0.39153602 4 134 Al coxmol: Writing XMOL coordinates into file pos-6.xyz coceri: Writing CERIUS coordinates into file pos-6.xtl Writing WFSX for COOP/COHP in pos-6.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 -23.45 -23.44 -23.39 -23.39 -23.28 -23.28 -23.21 -23.18 -22.60 -22.59 -22.57 -22.51 -22.50 -22.37 -22.30 -22.28 -22.22 -22.20 -22.15 -22.12 -22.11 -22.06 -22.05 -22.04 -21.98 -21.97 -21.93 -21.92 -21.88 -21.87 -21.85 -21.83 -21.82 -21.79 -21.78 -21.77 -21.76 -21.73 -21.71 -21.70 -21.69 -21.67 -21.66 -21.65 -21.64 -21.64 -21.63 -21.62 -21.61 -21.60 -21.59 -21.56 -21.55 -21.53 -21.52 -21.51 -21.50 -21.49 -21.49 -21.49 -21.41 -21.40 -21.11 -21.05 -20.94 -20.88 -11.97 -11.90 -11.78 -11.77 -11.75 -11.74 -11.68 -11.63 -11.21 -11.17 -11.15 -11.14 -11.12 -11.10 -11.07 -11.06 -11.04 -11.01 -10.99 -10.99 -10.97 -10.93 -10.91 -10.89 -10.87 -10.85 -10.84 -10.83 -10.83 -10.82 -10.81 -10.81 -10.80 -10.79 -10.77 -10.77 -10.77 -10.76 -10.75 -10.75 -10.74 -10.74 -10.74 -10.74 -10.73 -10.71 -10.71 -10.70 -10.70 -10.69 -10.68 -10.68 -10.67 -10.66 -10.66 -10.65 -10.65 -10.64 -10.64 -10.64 -10.63 -10.63 -10.62 -10.62 -10.62 -10.61 -10.60 -10.60 -10.59 -10.59 -10.58 -10.57 -10.57 -10.56 -10.56 -10.55 -10.54 -10.54 -10.53 -10.53 -10.52 -10.52 -10.52 -10.51 -10.51 -10.50 -10.50 -10.49 -10.48 -10.48 -10.47 -10.47 -10.46 -10.46 -10.46 -10.45 -10.44 -10.44 -10.44 -10.43 -10.43 -10.42 -10.42 -10.42 -10.42 -10.41 -10.41 -10.40 -10.40 -10.39 -10.39 -10.38 -10.38 -10.37 -10.37 -10.37 -10.36 -10.35 -10.35 -10.34 -10.34 -10.34 -10.32 -10.32 -10.32 -10.31 -10.30 -10.30 -10.30 -10.29 -10.29 -10.28 -10.27 -10.27 -10.26 -10.26 -10.25 -10.25 -10.24 -10.24 -10.23 -10.22 -10.22 -10.21 -10.20 -10.20 -10.19 -10.19 -10.19 -10.18 -10.17 -10.16 -10.16 -10.15 -10.14 -10.14 -10.13 -10.12 -10.11 -10.10 -10.09 -10.09 -10.08 -10.08 -10.07 -10.07 -10.05 -10.05 -10.04 -10.03 -10.03 -10.02 -10.02 -10.00 -9.99 -9.99 -9.98 -9.98 -9.97 -9.97 -9.96 -9.96 -9.95 -9.94 -9.94 -9.93 -9.93 -9.92 -9.91 -9.90 -9.89 -9.86 -9.85 -9.84 -9.83 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35.96 36.01 36.04 36.11 36.13 36.16 36.18 36.22 36.24 36.28 36.31 36.32 36.36 36.39 36.40 36.46 36.48 36.55 36.56 36.61 36.65 36.71 36.78 36.83 36.89 36.90 36.96 37.10 37.12 37.18 37.35 37.37 37.60 37.71 37.84 37.85 37.92 38.11 38.15 38.25 38.29 38.30 38.38 38.43 38.58 38.62 38.76 38.88 38.91 38.98 39.02 39.13 39.14 39.23 39.29 39.34 39.48 39.71 39.81 39.99 40.02 40.10 40.14 40.25 40.41 40.46 40.57 40.64 40.71 40.87 41.16 41.26 41.46 41.55 41.70 41.73 41.88 42.00 42.03 42.20 42.29 42.39 42.52 42.66 42.75 42.83 43.01 43.15 43.29 43.39 43.49 43.70 43.81 43.94 44.06 44.22 44.31 44.43 44.55 44.61 44.76 44.83 44.97 45.01 45.12 45.13 45.24 45.25 45.36 45.39 45.44 45.52 45.67 45.75 45.82 45.87 45.91 45.99 46.08 46.12 46.19 46.28 46.30 46.39 46.45 46.49 46.53 46.62 46.67 46.74 46.77 46.87 46.94 46.97 47.01 47.12 47.20 47.24 47.35 47.38 47.46 47.53 47.56 47.65 47.70 47.72 47.90 47.94 47.97 47.98 48.04 48.10 48.17 48.24 48.27 48.32 48.46 48.49 48.51 48.57 48.64 48.69 48.73 48.79 48.84 48.90 48.96 48.97 49.07 49.11 49.13 49.21 49.22 49.33 49.35 49.45 49.46 49.51 49.56 49.61 49.68 49.71 49.75 49.77 49.83 49.85 49.93 49.98 50.02 50.05 50.07 50.09 50.18 50.20 50.25 50.30 50.32 50.37 50.43 50.46 50.50 50.53 50.64 50.68 50.75 50.79 50.83 50.85 50.89 50.92 50.96 51.03 51.08 51.13 51.14 51.21 51.27 51.34 51.36 51.45 51.50 51.54 51.58 51.61 51.65 51.72 51.76 51.83 51.88 51.92 51.97 52.04 52.10 52.16 52.19 52.28 52.31 52.40 52.46 52.55 52.63 52.69 52.74 52.81 52.83 52.88 52.95 53.00 53.02 53.07 53.11 53.23 53.30 53.34 53.39 53.46 53.52 53.56 53.62 53.67 53.75 53.81 53.86 53.98 54.00 54.03 54.14 54.19 54.23 54.30 54.33 54.36 54.40 54.50 54.57 54.60 54.70 54.76 54.81 54.86 54.96 55.03 55.11 55.12 55.22 55.28 55.30 55.42 55.48 55.55 55.63 55.70 55.81 55.90 56.00 56.15 56.21 56.38 56.40 56.52 56.80 56.89 57.05 57.15 57.29 57.39 57.60 57.84 57.90 58.06 58.10 58.23 58.34 58.56 58.69 58.70 58.82 58.89 58.94 59.07 59.12 59.35 59.39 59.47 59.50 59.63 59.71 59.93 60.05 60.39 60.59 60.96 61.10 61.17 61.27 61.47 61.73 62.25 62.53 62.69 62.83 62.99 63.06 63.17 63.34 63.45 63.51 63.55 63.74 63.91 64.12 64.25 64.43 64.65 65.09 65.31 65.51 65.61 65.70 65.77 65.85 66.54 66.64 66.76 67.39 67.50 67.67 67.80 68.19 68.43 69.03 69.10 83.31 83.56 83.63 83.87 84.16 84.25 98.76 99.06 99.56 99.82 100.10 100.50 100.79 100.86 101.04 101.13 101.35 101.65 101.84 102.05 102.23 102.47 102.64 102.74 103.03 103.06 103.23 103.40 103.67 103.74 103.80 103.91 104.12 104.25 104.31 104.43 104.51 104.53 104.61 104.77 104.85 104.94 105.02 105.11 105.19 105.34 105.40 105.51 105.61 105.67 105.75 105.82 105.95 106.03 106.08 106.12 106.17 106.26 106.34 106.37 106.48 106.56 106.76 106.90 107.01 107.07 107.12 107.30 107.41 107.49 107.60 107.62 107.73 107.78 107.82 107.91 108.02 108.15 108.34 108.44 108.53 108.66 108.72 108.89 108.96 109.00 109.14 109.18 109.37 109.46 109.60 109.74 109.82 109.86 110.00 110.05 110.12 110.15 110.28 110.43 110.47 110.52 110.58 110.71 110.78 110.87 110.91 111.10 111.14 111.22 111.38 111.40 111.45 111.53 111.57 111.61 111.68 111.81 111.93 112.00 112.16 112.25 112.33 112.42 112.49 112.54 112.75 112.95 112.98 113.02 113.05 113.13 113.30 113.51 113.77 113.83 114.55 114.63 115.23 115.27 115.39 115.50 115.76 115.89 116.39 116.55 116.75 116.83 117.21 117.35 117.71 117.83 118.01 118.25 118.50 118.61 118.88 118.96 119.14 119.23 119.35 119.38 119.49 119.64 119.72 119.80 119.91 120.00 120.08 120.12 120.27 120.35 120.44 120.51 120.62 120.73 120.84 120.94 121.10 121.15 121.25 121.34 121.50 121.59 121.67 121.92 121.99 122.09 122.14 122.28 122.42 122.51 122.64 122.71 122.79 122.86 123.00 123.17 123.30 123.43 123.56 123.64 123.73 123.84 123.95 124.07 124.10 124.17 124.23 124.32 124.38 124.51 124.58 124.66 124.79 124.90 125.08 125.13 125.20 125.27 125.37 125.53 125.60 125.70 125.85 125.87 125.93 126.01 126.10 126.17 126.21 126.35 126.40 126.47 126.51 126.64 126.70 126.76 126.79 126.83 126.90 126.99 127.05 127.13 127.18 127.23 127.46 127.55 127.57 127.64 127.70 127.79 127.84 127.92 127.99 128.06 128.12 128.19 128.29 128.35 128.44 128.49 128.59 128.66 128.70 128.78 128.86 128.88 128.99 129.09 129.16 129.23 129.32 129.39 129.54 129.56 129.66 129.74 129.84 129.88 129.95 130.07 130.15 130.21 130.28 130.44 130.50 130.51 130.56 130.82 130.91 131.05 131.13 131.26 131.33 131.45 131.48 131.55 131.71 131.84 131.92 131.97 132.20 132.41 132.97 133.65 siesta: Fermi energy = -4.223122 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 = -11759.167973 siesta: Eions = 140253.829175 siesta: Ena = 12245.468123 siesta: Ekin = 113865.508813 siesta: Enl = -83823.782893 siesta: DEna = -244.505589 siesta: DUscf = 54.348208 siesta: DUext = 0.030974 siesta: Exc = -19933.531438 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -118090.295057 siesta: Etot = -118090.292977 siesta: FreeEng = -118090.292977 siesta: Final energy (eV): siesta: Band Struct. = -11759.167973 siesta: Kinetic = 113865.508813 siesta: Hartree = 2164906.107947 siesta: Ext. field = 0.030974 siesta: Exch.-corr. = -19933.531438 siesta: Ion-electron =-4429684.482430 siesta: Ion-ion = 2052756.073157 siesta: Ekinion = 0.000000 siesta: Total = -118090.292977 siesta: Atomic forces (eV/Ang): siesta: 1 -0.006366 0.012947 -0.012519 siesta: 2 0.011878 0.015909 -0.004307 siesta: 3 -0.009173 -0.002172 0.003420 siesta: 4 -0.015680 0.012696 0.009222 siesta: 5 0.006725 -0.006794 -0.004235 siesta: 6 -0.007844 -0.015949 0.003781 siesta: 7 0.005288 0.014730 0.002430 siesta: 8 0.012803 -0.012354 -0.006246 siesta: 9 -0.005003 0.008577 -0.010991 siesta: 10 -0.010387 -0.015873 0.003812 siesta: 11 -0.009612 -0.006113 0.008470 siesta: 12 -0.000915 0.019320 -0.004656 siesta: 13 -0.001058 0.008534 -0.014341 siesta: 14 -0.008328 -0.022999 0.015800 siesta: 15 -0.000490 0.007693 -0.000545 siesta: 16 -0.006387 -0.005133 -0.003268 siesta: 17 0.004825 -0.015029 0.010780 siesta: 18 0.000846 0.004938 -0.002241 siesta: 19 0.002325 -0.003092 0.014892 siesta: 20 0.004664 0.005065 0.016024 siesta: 21 0.001407 0.001823 0.009081 siesta: 22 0.011207 -0.003262 -0.009092 siesta: 23 -0.003674 0.008089 -0.011343 siesta: 24 0.000998 -0.008138 -0.008051 siesta: 25 0.006570 -0.001464 -0.003917 siesta: 26 0.012909 -0.002452 0.002241 siesta: 27 -0.008870 -0.011967 0.002046 siesta: 28 0.002280 -0.004175 0.001301 siesta: 29 0.000452 0.004229 -0.001032 siesta: 30 -0.006702 -0.012313 0.001388 siesta: 31 0.007667 -0.000678 -0.012506 siesta: 32 0.007690 -0.001218 -0.005045 siesta: 33 -0.014217 -0.010049 -0.011552 siesta: 34 0.000883 0.007701 -0.005170 siesta: 35 0.005613 0.005410 -0.011709 siesta: 36 0.007722 -0.006337 -0.004112 siesta: 37 0.003006 0.001440 -0.007890 siesta: 38 -0.002999 -0.008084 0.012310 siesta: 39 -0.000691 -0.005008 0.019988 siesta: 40 -0.000747 -0.003651 -0.009571 siesta: 41 -0.006279 -0.018697 0.008891 siesta: 42 -0.000879 -0.005814 0.002557 siesta: 43 -0.008084 0.000726 0.006785 siesta: 44 0.013258 0.009892 -0.002149 siesta: 45 0.012873 0.009008 -0.000846 siesta: 46 0.002435 0.008125 -0.001199 siesta: 47 -0.003080 0.001259 -0.011588 siesta: 48 0.007762 0.001012 0.006437 siesta: 49 -0.078463 -0.075939 0.958490 siesta: 50 -0.018923 0.015464 0.228494 siesta: 51 0.015018 0.014351 0.223306 siesta: 52 0.078193 -0.064011 0.977012 siesta: 53 0.051543 -0.055973 0.370297 siesta: 54 -0.046097 -0.058698 0.374140 siesta: 55 -0.039819 0.088190 0.457904 siesta: 56 0.010282 0.024218 0.156325 siesta: 57 0.087869 0.085182 0.609779 siesta: 58 -0.093782 0.082831 0.587051 siesta: 59 -0.017038 0.020758 0.170353 siesta: 60 0.041574 0.089086 0.471078 siesta: 61 0.061869 0.030065 -0.024335 siesta: 62 0.070643 -0.083379 -0.092577 siesta: 63 0.001740 -0.001218 -0.060968 siesta: 64 -0.007131 0.001424 -0.063767 siesta: 65 -0.062532 -0.081544 -0.098825 siesta: 66 -0.050631 0.031618 -0.018796 siesta: 67 -0.025338 0.004335 -0.183467 siesta: 68 -0.090015 0.040209 -0.264393 siesta: 69 -0.061721 -0.009676 -0.174209 siesta: 70 0.069747 -0.000457 -0.178645 siesta: 71 0.090374 0.047609 -0.269097 siesta: 72 0.023687 0.015531 -0.186992 siesta: 73 -0.011128 0.009549 0.043048 siesta: 74 -0.010018 0.009549 0.023993 siesta: 75 0.005694 0.009111 0.066535 siesta: 76 0.001880 0.007396 0.067167 siesta: 77 0.010227 0.009666 0.019215 siesta: 78 0.012510 0.006154 0.038168 siesta: 79 0.007766 0.000537 0.092115 siesta: 80 0.015121 -0.003878 0.060151 siesta: 81 0.007028 0.004865 0.048071 siesta: 82 -0.007537 0.004742 0.050463 siesta: 83 -0.012676 -0.004978 0.065020 siesta: 84 -0.005386 -0.002725 0.098299 siesta: 85 0.006311 0.040988 0.059481 siesta: 86 -0.003104 0.041986 0.059871 siesta: 87 -0.016261 0.035668 0.048452 siesta: 88 -0.012140 0.044465 0.048923 siesta: 89 0.007915 0.042335 0.048220 siesta: 90 0.012197 0.030755 0.047938 siesta: 91 -0.013085 -0.015981 -0.133775 siesta: 92 -0.005379 -0.020176 -0.131253 siesta: 93 0.006306 -0.015049 -0.128914 siesta: 94 0.015182 -0.024308 -0.142256 siesta: 95 0.005839 -0.022969 -0.148309 siesta: 96 -0.010331 -0.023073 -0.145336 siesta: 97 0.003385 0.023284 0.172508 siesta: 98 0.003287 0.019917 0.170179 siesta: 99 -0.001185 0.022107 0.167505 siesta: 100 0.000750 0.021329 0.166333 siesta: 101 -0.001694 0.020224 0.171810 siesta: 102 -0.002440 0.022703 0.172758 siesta: 103 0.000342 -0.019619 0.025417 siesta: 104 -0.000845 -0.019490 0.028728 siesta: 105 -0.002219 -0.018753 0.029876 siesta: 106 0.000716 -0.018125 0.028936 siesta: 107 0.002239 -0.018587 0.028358 siesta: 108 0.001368 -0.018340 0.025790 siesta: 109 0.000092 -0.167460 -0.175788 siesta: 110 -0.000512 -0.165855 -0.176001 siesta: 111 -0.002202 -0.168705 -0.173154 siesta: 112 -0.001885 -0.165423 -0.174019 siesta: 113 0.001023 -0.166011 -0.175298 siesta: 114 0.001481 -0.168016 -0.173363 siesta: 115 -0.001269 0.068054 -0.204365 siesta: 116 0.000203 0.067954 -0.203832 siesta: 117 0.001858 0.068535 -0.204896 siesta: 118 0.000450 0.066598 -0.207998 siesta: 119 -0.000889 0.065993 -0.208079 siesta: 120 -0.002526 0.068168 -0.204895 siesta: 121 -0.000189 0.066584 -0.341084 siesta: 122 -0.000002 0.066711 -0.338802 siesta: 123 -0.000542 0.067198 -0.336230 siesta: 124 -0.000426 0.067705 -0.335824 siesta: 125 0.000618 0.066125 -0.349376 siesta: 126 0.000660 0.065010 -0.350910 siesta: 127 -0.000009 -0.029795 -0.204837 siesta: 128 0.000023 -0.030145 -0.207356 siesta: 129 -0.000045 -0.030790 -0.209864 siesta: 130 -0.000116 -0.030710 -0.209543 siesta: 131 0.000070 -0.028787 -0.196521 siesta: 132 0.000025 -0.028703 -0.195843 siesta: 133 0.003558 -0.021580 -0.018679 siesta: 134 -0.023114 0.021444 -0.015879 siesta: ---------------------------------------- siesta: Tot 0.014648 -0.074335 -0.299256 siesta: Stress tensor (static) (eV/Ang**3): siesta: -0.011227 0.000011 0.000011 siesta: 0.000012 -0.011367 -0.000395 siesta: 0.000011 -0.000396 -0.005114 siesta: Cell volume = 5301.144543 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: 0.00010059 0.00007730 Ry/Bohr**3 siesta: 0.00923594 0.00709721 eV/Ang**3 siesta: 14.79777311 11.37111379 kBar (Free)E+ p_basis*V_orbitals = -118035.895442 (Free)Eharris+ p_basis*V_orbitals = -118035.897716 siesta: Electric dipole (a.u.) = 0.000000 -0.000000 -1.800123 siesta: Electric dipole (Debye) = 0.000000 -0.000000 -4.575460 Hirshfeld Net Atomic Populations: Atom # Qatom Species 1 -0.334 O 2 -0.334 O 3 -0.383 O 4 -0.384 O 5 -0.336 O 6 -0.375 O 7 -0.392 O 8 -0.325 O 9 -0.325 O 10 -0.392 O 11 -0.376 O 12 -0.336 O 13 0.426 Zn 14 0.360 Zn 15 0.376 Zn 16 0.376 Zn 17 0.361 Zn 18 0.426 Zn 19 0.360 Zn 20 0.359 Zn 21 0.329 Zn 22 0.371 Zn 23 0.372 Zn 24 0.325 Zn 25 -0.357 O 26 -0.338 O 27 -0.353 O 28 -0.353 O 29 -0.338 O 30 -0.356 O 31 -0.340 O 32 -0.340 O 33 -0.356 O 34 -0.338 O 35 -0.338 O 36 -0.352 O 37 0.344 Zn 38 0.338 Zn 39 0.338 Zn 40 0.343 Zn 41 0.339 Zn 42 0.339 Zn 43 0.346 Zn 44 0.337 Zn 45 0.336 Zn 46 0.346 Zn 47 0.342 Zn 48 0.343 Zn 49 -0.349 O 50 -0.341 O 51 -0.341 O 52 -0.349 O 53 -0.342 O 54 -0.342 O 55 -0.339 O 56 -0.338 O 57 -0.343 O 58 -0.343 O 59 -0.338 O 60 -0.340 O 61 0.340 Zn 62 0.334 Zn 63 0.341 Zn 64 0.341 Zn 65 0.334 Zn 66 0.340 Zn 67 0.346 Zn 68 0.338 Zn 69 0.340 Zn 70 0.340 Zn 71 0.338 Zn 72 0.346 Zn 73 -0.342 O 74 -0.342 O 75 -0.342 O 76 -0.342 O 77 -0.342 O 78 -0.342 O 79 -0.344 O 80 -0.344 O 81 -0.344 O 82 -0.344 O 83 -0.344 O 84 -0.344 O 85 0.327 Zn 86 0.327 Zn 87 0.327 Zn 88 0.327 Zn 89 0.327 Zn 90 0.327 Zn 91 0.358 Zn 92 0.358 Zn 93 0.358 Zn 94 0.358 Zn 95 0.358 Zn 96 0.358 Zn 97 -0.355 O 98 -0.355 O 99 -0.355 O 100 -0.355 O 101 -0.355 O 102 -0.355 O 103 -0.350 O 104 -0.350 O 105 -0.350 O 106 -0.350 O 107 -0.350 O 108 -0.350 O 109 0.357 Zn 110 0.357 Zn 111 0.357 Zn 112 0.357 Zn 113 0.357 Zn 114 0.357 Zn 115 0.375 Zn 116 0.375 Zn 117 0.375 Zn 118 0.375 Zn 119 0.375 Zn 120 0.375 Zn 121 -0.296 O 122 -0.296 O 123 -0.296 O 124 -0.296 O 125 -0.296 O 126 -0.296 O 127 0.086 H 128 0.086 H 129 0.086 H 130 0.086 H 131 0.086 H 132 0.086 H 133 0.524 Al 134 0.524 Al Voronoi Net Atomic Populations: Atom # Qatom Species 1 -0.413 O 2 -0.412 O 3 -0.459 O 4 -0.459 O 5 -0.416 O 6 -0.451 O 7 -0.469 O 8 -0.399 O 9 -0.399 O 10 -0.469 O 11 -0.452 O 12 -0.415 O 13 0.494 Zn 14 0.435 Zn 15 0.446 Zn 16 0.446 Zn 17 0.436 Zn 18 0.494 Zn 19 0.435 Zn 20 0.434 Zn 21 0.402 Zn 22 0.445 Zn 23 0.446 Zn 24 0.401 Zn 25 -0.435 O 26 -0.410 O 27 -0.427 O 28 -0.427 O 29 -0.410 O 30 -0.434 O 31 -0.412 O 32 -0.412 O 33 -0.430 O 34 -0.410 O 35 -0.410 O 36 -0.427 O 37 0.421 Zn 38 0.410 Zn 39 0.409 Zn 40 0.421 Zn 41 0.413 Zn 42 0.413 Zn 43 0.422 Zn 44 0.411 Zn 45 0.411 Zn 46 0.422 Zn 47 0.417 Zn 48 0.418 Zn 49 -0.421 O 50 -0.411 O 51 -0.411 O 52 -0.421 O 53 -0.414 O 54 -0.414 O 55 -0.411 O 56 -0.408 O 57 -0.415 O 58 -0.415 O 59 -0.408 O 60 -0.412 O 61 0.411 Zn 62 0.407 Zn 63 0.411 Zn 64 0.411 Zn 65 0.407 Zn 66 0.411 Zn 67 0.416 Zn 68 0.410 Zn 69 0.412 Zn 70 0.411 Zn 71 0.411 Zn 72 0.416 Zn 73 -0.414 O 74 -0.414 O 75 -0.414 O 76 -0.414 O 77 -0.414 O 78 -0.414 O 79 -0.416 O 80 -0.416 O 81 -0.416 O 82 -0.416 O 83 -0.416 O 84 -0.416 O 85 0.397 Zn 86 0.397 Zn 87 0.396 Zn 88 0.396 Zn 89 0.396 Zn 90 0.396 Zn 91 0.431 Zn 92 0.431 Zn 93 0.431 Zn 94 0.431 Zn 95 0.431 Zn 96 0.431 Zn 97 -0.429 O 98 -0.429 O 99 -0.429 O 100 -0.429 O 101 -0.429 O 102 -0.429 O 103 -0.428 O 104 -0.428 O 105 -0.428 O 106 -0.428 O 107 -0.428 O 108 -0.428 O 109 0.427 Zn 110 0.427 Zn 111 0.427 Zn 112 0.427 Zn 113 0.427 Zn 114 0.427 Zn 115 0.449 Zn 116 0.449 Zn 117 0.449 Zn 118 0.449 Zn 119 0.449 Zn 120 0.449 Zn 121 -0.298 O 122 -0.298 O 123 -0.298 O 124 -0.298 O 125 -0.298 O 126 -0.298 O 127 0.063 H 128 0.063 H 129 0.062 H 130 0.062 H 131 0.062 H 132 0.062 H 133 0.649 Al 134 0.648 Al Dipole moment in unit cell = 0.0000 -0.0000 -4.5755 D Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e * Maximum dynamic memory allocated : Node 0 = 424 MB * Maximum dynamic memory allocated : Node 1 = 429 MB * Maximum dynamic memory allocated : Node 2 = 337 MB * Maximum dynamic memory allocated : Node 3 = 334 MB * Maximum dynamic memory allocated : Node 4 = 415 MB * Maximum dynamic memory allocated : Node 5 = 425 MB * Maximum dynamic memory allocated : Node 6 = 332 MB * Maximum dynamic memory allocated : Node 7 = 331 MB * Maximum dynamic memory allocated : Node 8 = 418 MB * Maximum dynamic memory allocated : Node 9 = 425 MB * Maximum dynamic memory allocated : Node 10 = 330 MB * Maximum dynamic memory allocated : Node 11 = 329 MB * Maximum memory occured during cdiag timer: CPU execution times: timer: Routine Calls Time/call Tot.time % timer: siesta 1 666523.127 666523.127 100.00 timer: Setup 1 21.931 21.931 0.00 timer: bands 1 0.023 0.023 0.00 timer: writewave 2 137.713 275.427 0.04 timer: KSV_init 1 0.010 0.010 0.00 timer: IterMD 80 8293.695 663495.562 99.55 timer: hsparse 80 2.341 187.240 0.03 timer: overlap 80 0.922 73.743 0.01 timer: IterSCF 1228 522.861 642073.776 96.33 timer: kinefsm 160 0.851 136.082 0.02 timer: nlefsm 160 20.008 3201.325 0.48 timer: DHSCF 1309 111.269 145651.310 21.85 timer: DHSCF1 1 3.197 3.197 0.00 timer: DHSCF2 80 94.715 7577.211 1.14 timer: REORD 13263 0.014 180.316 0.03 timer: POISON 1389 2.778 3858.066 0.58 timer: DHSCF3 1309 101.969 133477.480 20.03 timer: rhoofd 1309 22.617 29605.849 4.44 timer: cellXC 1309 11.069 14489.525 2.17 timer: vmat 1308 39.644 51854.195 7.78 timer: MolMec 160 0.000 0.075 0.00 timer: diagon 1228 393.894 483702.017 72.57 timer: c-eigval 6140 24.384 149719.034 22.46 timer: c-buildHS 6140 0.120 739.338 0.11 timer: cdiag 12292 30.086 369815.909 55.48 timer: cdiag1 12292 2.133 26221.378 3.93 timer: cdiag2 12292 10.241 125886.579 18.89 timer: cdiag3 12292 16.155 198576.686 29.79 timer: cdiag4 12290 0.759 9327.561 1.40 timer: c-eigvec 6145 36.002 221230.568 33.19 timer: c-buildD 6140 18.382 112862.821 16.93 timer: DHSCF4 80 56.675 4534.006 0.68 timer: dfscf 80 51.666 4133.268 0.62 timer: overfsm 80 0.734 58.735 0.01 timer: pdos 1 2181.648 2181.648 0.33 timer: optical 1 292.074 292.074 0.04 elaps: ELAPSED times: elaps: Routine Calls Time/call Tot.time % elaps: siesta 1 55718.753 55718.753 100.00 elaps: Setup 1 1.840 1.840 0.00 elaps: bands 1 0.002 0.002 0.00 elaps: writewave 2 11.593 23.187 0.04 elaps: KSV_init 1 0.001 0.001 0.00 elaps: IterMD 80 693.316 55465.274 99.55 elaps: hsparse 80 0.201 16.117 0.03 elaps: overlap 80 0.080 6.386 0.01 elaps: IterSCF 1228 43.703 53667.500 96.32 elaps: kinefsm 160 0.074 11.878 0.02 elaps: nlefsm 160 1.802 288.282 0.52 elaps: DHSCF 1309 9.520 12461.394 22.36 elaps: DHSCF1 1 0.268 0.268 0.00 elaps: DHSCF2 80 7.900 631.976 1.13 elaps: REORD 13263 0.001 15.269 0.03 elaps: POISON 1389 0.232 322.388 0.58 elaps: DHSCF3 1309 8.505 11133.527 19.98 elaps: rhoofd 1309 3.769 4933.957 8.86 elaps: cellXC 1309 0.923 1207.986 2.17 elaps: vmat 1308 3.307 4325.325 7.76 elaps: MolMec 160 0.000 0.005 0.00 elaps: diagon 1228 32.876 40372.308 72.46 elaps: c-eigval 6140 2.034 12488.921 22.41 elaps: c-buildHS 6140 0.011 65.643 0.12 elaps: cdiag 12292 2.496 30677.311 55.06 elaps: cdiag1 12292 0.177 2169.926 3.89 elaps: cdiag2 12292 0.854 10497.141 18.84 elaps: cdiag3 12292 1.348 16573.508 29.74 elaps: cdiag4 12290 0.059 721.421 1.29 elaps: c-eigvec 6145 2.976 18285.744 32.82 elaps: c-buildD 6140 1.550 9519.814 17.09 elaps: DHSCF4 80 8.633 690.652 1.24 elaps: dfscf 80 7.905 632.384 1.13 elaps: overfsm 80 0.064 5.130 0.01 elaps: pdos 1 204.375 204.375 0.37 elaps: optical 1 0.001 0.001 0.00 >> End of run: 8-MAY-2017 14:54:48