Hello siesta user, I need help in one matter. I am doing calculations on SmS (samarium Sulphide ) and TmSe, mixed valent compound in bulk. The SmS is non metal at ambient pressure and temperature. I did calculation of SmS with LSD approximation i.e in LDA I consider spin polarization true. But when I plot the DOS of SmS, the Fermi level is filled, i.e. it shows metallic behavior. Why this happen I dont know. Then I search the literature, and I found that the calculations are made with LSD-SIC approximation. Can we choose some thing similar with the help of siesta also. Please help me in this matter. I am attaching the files used in SmS calculations. One more thing, I am also doing the lattice vibrations using VIBRA. But is this package considers LO-TO splitting at zone center. If not how can I get the LO-TO splitting at zone center. With regards Bipul --------------------------------- Here's a new way to find what you're looking for - Yahoo! Answers Send FREE SMS to your friend's mobile from Yahoo! Messenger Version 8. Get it NOW
S ca rel nc ATM 3.2.2 16-AUG-06 Troullier-Martins 3s 2.00r r= 1.78/3p 4.00r r= 1.69/3d 0.00r r= 1.69/4f 0.00r r= 1.69/ 4 3 1084 0.154922011042E-03 0.125000000000E-01 6.00000000000 Radial grid follows 0.194867900846E-05 0.392186938141E-05 0.591987943383E-05 0.794302135888E-05 0.999161127660E-05 0.120659692833E-04 0.141664195017E-04 0.162932901314E-04 0.184469135002E-04 0.206276261162E-04 0.228357687202E-04 0.250716863389E-04 0.273357283390E-04 0.296282484817E-04 0.319496049779E-04 0.343001605443E-04 0.366802824600E-04 0.390903426239E-04 0.415307176128E-04 0.440017887402E-04 0.465039421160E-04 0.490375687069E-04 0.516030643970E-04 0.542008300503E-04 0.568312715730E-04 0.594947999770E-04 0.621918314439E-04 0.649227873904E-04 0.676880945339E-04 0.704881849593E-04 0.733234961865E-04 0.761944712385E-04 0.791015587111E-04 0.820452128426E-04 0.850258935850E-04 0.880440666756E-04 0.911002037102E-04 0.941947822164E-04 0.973282857283E-04 0.100501203862E-03 0.103714032393E-03 0.106967273332E-03 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sms.fdf
Description: 3837871275-sms.fdf
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-6.34096 -6.34096 -4.69475 -4.69474 -4.59103 -4.57167 -4.45444 -4.45440 -4.45133 0.66812 3.38652 6.05974 6.05976 16.67880 20.57834 21.71697 21.71705 21.94401 21.94402 27.10853 29.94684 29.94686 32.27292 39.85704 45.48690 56.06758 56.06771 61.74027 140.32301 140.50214 140.50216 141.74241 142.37907 142.37907 143.97566 143.97567 149.61983 -15.84727 -8.26904 -6.37874 -6.37873 0.85197 4.18809 6.04861 6.04863 7.86312 7.86316 8.04656 8.43090 8.48672 9.21129 9.21129 18.09477 21.94669 21.94670 23.84311 23.84321 27.77759 29.35989 32.65465 32.65466 35.04644 39.95379 47.42624 58.32299 58.32312 62.96034 151.36524 151.46316 151.46317 152.49985 153.29125 153.29125 155.09061 155.09063 160.56426
Siesta Version: siesta-2.0-release Architecture : intel-mkl Compiler flags: ifort -static -static-libcxa -w -mp1 -tpp6 -O2 SERIAL version
* Running in serial mode >> Start of run: 26-AUG-2006 19:19:21 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input ************************** Dump of input data file **************************** # $Id: ptn.fdf,v 1.1 1999/04/20 14:43:44 emilio Exp $ # ----------------------------------------------------------------------------- # FDF fo # # E. Artacho, April 1999 # ----------------------------------------------------------------------------- SystemName sms SystemLabel sms NumberOfAtoms 2 NumberOfSpecies 2 %block ChemicalSpeciesLabel 1 62 Sm 2 16 S %endblock ChemicalSpeciesLabel PAO.BasisType split #PAO.BasisSize DZP PAO.EnergyShift 0.1 eV PAO.SplitNorm 0.2000 %block PAO.Basis # Define Basis set Sm 2 # Species label, number of l-shells n=6 0 2 P 2 # n, l, Nzeta, Polarization, NzetaPol 6.982 5.645 1.000 1.000 n=4 3 2 P 1 # n, l, Nzeta 5.044 2.803 1.000 1.000 S 2 n=3 0 2 5.64483 3.02914 1.00 1.00 n=3 1 2 7.25855 2.85547 1.00 1.00 %endblock PAO.Basis LatticeConstant 5.9510 Ang %block LatticeVectors 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 %endblock LatticeVectors MeshCutoff 250.00 Ry # SCF options MaxSCFIterations 200 # Maximum number of SCF iter DM.MixingWeight 0.3 # New DM amount for next SCF cycle DM.Tolerance 1.d-4 # Tolerance in maximum difference DM.NumberPulay 8 # Number of pulay mixing steps DM.UseSaveDM .false. # tells if already existing density matrix is to be used or not WriteCoorXmol WriteMullikenPop 1 WriteForces .true. ElectronicTemperature 30 meV xc.functional LDA xc.authors CA # WriteCoorStep .true. #AtomCoorFormatOut Ang SolutionMethod Diagon # OrderN or Diagon AtomicCoordinatesFormat Fractional %block AtomicCoordinatesAndAtomicSpecies 0.0000 0.0000 0.0000 1 0.5000 0.5000 0.5000 2 %endblock AtomicCoordinatesAndAtomicSpecies Diag.DivideAndConquer .false. SpinPolarized .true. #%block ProjectedDensityOfStates # -20.00 10.00 0.2 500 eV #%endblock ProjectedDensityOfStates MD.TypeOfRun CG # Type of dynamics: MD.NumCGsteps 180 # Number of CG steps for MD.MaxCGDispl 0.4 Ang # Maximum atomic displacement MD.MaxForceTol 0.01 eV/Ang # Tolerance in the maximum MD.MaxStressTol 0.01 GPa MD.VariableCell .true. %block kgrid_Monkhorst_Pack 6 0 0 0.0 0 6 0 0.0 0 0 6 0.0 %endblock kgrid_Monkhorst_Pack WriteKpoints .true. WriteEigenvalues .true. WriteKbands .true. WriteBands .true. %block BandLines 1 1.00 1.00 1.00 L 25 2.00 2.00 2.00 \Gamma 25 2.00 0.00 0.00 X 25 2.00 1.00 0.00 W 25 1.00 1.00 1.00 L 25 1.00 1.00 0.00 K 25 0.00 0.00 0.00 \Gamma %endblock BandLines ************************** End of input data file ***************************** reinit: ----------------------------------------------------------------------- reinit: System Name: sms reinit: ----------------------------------------------------------------------- reinit: System Label: sms reinit: ----------------------------------------------------------------------- initatom: Reading input for the pseudopotentials and atomic orbitals ---------- Species number: 1 Label: Sm Atomic number: 62 Species number: 2 Label: S Atomic number: 16 Ground state valence configuration: 6s02 4f06 Reading pseudopotential information in formatted form from Sm.psf Ground state valence configuration: 3s02 3p04 Reading pseudopotential information in formatted form from S.psf For Sm, standard SIESTA heuristics set lmxkb to 5 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. Warning: For Sm lmxkb would have been set to 5 Setting it to maximum value of 3 (f projector) Warning: Empty PAO shell. l = 1 Will have a KB projector anyway... Warning: Empty PAO shell. l = 2 Will have a KB projector anyway... For S, 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. <basis_specs> =============================================================================== Sm Z= 62 Mass= 150.36 Charge= 0.0000 Lmxo=3 Lmxkb=3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=6 n=1 nzeta=2 polorb=2 vcte: 0.0000 rinn: 0.0000 rcs: 6.9820 5.6450 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=6 L=2 Nsemic=0 Cnfigmx=5 L=3 Nsemic=0 Cnfigmx=4 n=1 nzeta=2 polorb=1 vcte: 0.0000 rinn: 0.0000 rcs: 5.0440 2.8030 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 =============================================================================== </basis_specs> atom: Called for Sm (Z = 62) read_vps: Pseudopotential generation method: read_vps: ATM 3.2.2 Troullier-Martins read_vps: Pseudopotential generated from a relativistic atomic calculation read_vps: There are spin-orbit pseudopotentials available read_vps: Spin-orbit interaction is not included in this calculation read_vps: Valence configuration (pseudopotential and basis set generation): 6s( 2.00) rc: 3.00 6p( 0.00) rc: 3.48 5d( 0.00) rc: 3.23 4f( 6.00) rc: 3.23 Total valence charge: 8.00000 xc_check: Exchange-correlation functional: xc_check: Ceperley-Alder V l=0 = -2*Zval/r beyond r= 5.9617 V l=1 = -2*Zval/r beyond r= 5.9617 V l=2 = -2*Zval/r beyond r= 5.9617 V l=3 = -2*Zval/r beyond r= 5.9617 All V_l potentials equal beyond r= 3.4396 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 5.9617 Using large-core scheme for Vlocal atom: Estimated core radius 5.96172 atom: Including non-local core corrections could be a good idea atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 6.42605 atom: Maximum radius for r*vlocal+2*Zval: 6.03671 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= 3.571031 el= -0.273176 Ekb= 1.536012 kbcos= 0.307510 l= 1 rc= 3.571031 el= -0.092084 Ekb= 1.312683 kbcos= 0.271219 l= 2 rc= 3.571031 el= -0.135999 Ekb= -2.244915 kbcos= -0.538888 l= 3 rc= 3.482861 el= -0.203580 Ekb=-12.760674 kbcos= -0.829579 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 6s izeta = 1 lambda = 1.000000 rc = 7.013662 energy = -0.225243 kinetic = 0.250642 potential(screened) = -0.475885 potential(ionic) = -4.497549 izeta = 2 rmatch = 5.742293 splitnorm = 0.700648 energy = 0.627614 kinetic = 1.192750 potential(screened) = -0.565136 potential(ionic) = -4.996974 SPLIT: Orbitals with angular momentum L= 3 SPLIT: Basis orbitals for state 4f izeta = 1 lambda = 1.000000 rc = 5.067551 energy = -0.201773 kinetic = 10.076635 potential(screened) = -10.278408 potential(ionic) = -17.839577 izeta = 2 rmatch = 2.851518 splitnorm = 0.038114 energy = -0.093870 kinetic = 11.225608 potential(screened) = -11.319478 potential(ionic) = -19.081558 POLgen: Perturbative polarization orbital with L= 1 POLgen: Polarization orbital for state 6s izeta = 1 rc = 7.013662 energy = -0.042773 kinetic = 0.443751 potential(screened) = -0.486524 potential(ionic) = -4.316440 POLgen: Polarization orbital for state 6s izeta = 2 rmatch = 6.671599 splitnorm = 0.200000 energy = 0.036666 kinetic = 0.579925 potential(screened) = -0.543259 potential(ionic) = -4.676284 POLgen: Perturbative polarization orbital with L= 4 POLgen: Polarization orbital for state 4f izeta = 1 rc = 5.067551 energy = 4.132721 kinetic = 11.865334 potential(screened) = -7.732612 potential(ionic) = -14.783908 atom: Total number of Sankey-type orbitals: 31 atm_pop: Valence configuration(local Pseudopot. screening): 6s( 2.00) 6p( 0.00) 5d( 0.00) 4f( 6.00) Vna: chval, zval: 8.00000 8.00000 Vna: Cut-off radius for the neutral-atom potential: 7.013662 atom: _________________________________________________________________________ <basis_specs> =============================================================================== S Z= 16 Mass= 32.070 Charge= 0.0000 Lmxo=1 Lmxkb=2 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=0 vcte: 0.0000 rinn: 0.0000 rcs: 5.6448 3.0291 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=0 vcte: 0.0000 rinn: 0.0000 rcs: 7.2585 2.8555 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 =============================================================================== </basis_specs> atom: Called for S (Z = 16) read_vps: Pseudopotential generation method: read_vps: ATM 3.2.2 Troullier-Martins read_vps: Pseudopotential generated from a relativistic atomic calculation read_vps: There are spin-orbit pseudopotentials available read_vps: Spin-orbit interaction is not included in this calculation read_vps: Valence configuration (pseudopotential and basis set generation): 3s( 2.00) rc: 1.78 3p( 4.00) rc: 1.69 3d( 0.00) rc: 1.69 Total valence charge: 6.00000 xc_check: Exchange-correlation functional: xc_check: Ceperley-Alder V l=0 = -2*Zval/r beyond r= 2.0439 V l=1 = -2*Zval/r beyond r= 2.0439 V l=2 = -2*Zval/r beyond r= 2.0439 All V_l potentials equal beyond r= 1.7591 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 2.0439 VLOCAL1: 99.0% of the norm of Vloc inside 14.027 Ry VLOCAL1: 99.9% of the norm of Vloc inside 31.968 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.12196 atom: Maximum radius for r*vlocal+2*Zval: 1.84934 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= 2.203046 el= -1.269005 Ekb= 6.455296 kbcos= 0.357001 l= 1 rc= 2.316007 el= -0.522754 Ekb= 2.516352 kbcos= 0.317468 l= 2 rc= 2.345140 el= 0.002354 Ekb= -3.958439 kbcos= -0.047496 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 3s izeta = 1 lambda = 1.000000 rc = 5.625916 energy = -1.268214 kinetic = 0.787834 potential(screened) = -2.056048 potential(ionic) = -7.048835 izeta = 2 rmatch = 3.011264 splitnorm = 0.332356 energy = -0.885888 kinetic = 1.668532 potential(screened) = -2.554420 potential(ionic) = -7.927349 SPLIT: Orbitals with angular momentum L= 1 SPLIT: Basis orbitals for state 3p izeta = 1 lambda = 1.000000 rc = 7.223863 energy = -0.521920 kinetic = 1.398236 potential(screened) = -1.920156 potential(ionic) = -6.499538 izeta = 2 rmatch = 2.864395 splitnorm = 0.461079 energy = 0.127434 kinetic = 3.210425 potential(screened) = -3.082991 potential(ionic) = -8.493772 atom: Total number of Sankey-type orbitals: 8 atm_pop: Valence configuration(local Pseudopot. screening): 3s( 2.00) 3p( 4.00) Vna: chval, zval: 6.00000 6.00000 Vna: Cut-off radius for the neutral-atom potential: 7.223863 atom: _________________________________________________________________________ prinput: Basis input ---------------------------------------------------------- PAO.BasisType split %block ChemicalSpeciesLabel 1 62 Sm # Species index, atomic number, species label 2 16 S # Species index, atomic number, species label %endblock ChemicalSpeciesLabel %block PAO.Basis # Define Basis set Sm 2 # Species label, number of l-shells n=6 0 2 P 2 # n, l, Nzeta, Polarization, NzetaPol 7.014 5.742 1.000 1.000 n=4 3 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 5.068 2.852 1.000 1.000 S 2 # Species label, number of l-shells n=3 0 2 # n, l, Nzeta 5.626 3.011 1.000 1.000 n=3 1 2 # n, l, Nzeta 7.224 2.864 1.000 1.000 %endblock PAO.Basis prinput: ---------------------------------------------------------------------- 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: coor: Atomic-coordinates input format = Fractional redata: Number of spin components = 2 redata: Long output = F redata: Number of Atomic Species = 2 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 = 200 redata: Performing Pulay mixing using = 8 iterations redata: Mix DM in first SCF step ? = F redata: Write Pulay info on disk? = F redata: New DM Mixing Weight = 0.3000 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 = 0.000100 redata: Require Energy convergence for SCF = F redata: DM Energy tolerance for SCF = 0.000100 eV redata: Antiferro initial spin density = F redata: Using Saved Data (generic) = F redata: Use continuation files for DM = F redata: Neglect nonoverlap interactions = F redata: Method of Calculation = Diagonalization redata: Divide and Conquer = F redata: Electronic Temperature = 0.0022 Ry redata: Fix the spin of the system = F redata: Dynamics option = CG coord. optimization redata: Variable cell = T redata: Use continuation files for CG = F redata: Max atomic displ per move = 0.7559 Bohr redata: Maximum number of CG moves = 180 redata: Force tolerance = 0.0004 Ry/Bohr redata: Stress tolerance = 0.0100 GPa redata: *********************************************************************** siesta: Atomic coordinates (Bohr) and species siesta: 0.00000 0.00000 0.00000 1 1 siesta: 5.62288 5.62288 5.62288 2 2 initatomlists: Number of atoms, orbitals, and projectors: 2 39 25 siesta: System type = bulk siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 -0.372477 0.000000 0.000000 0.004630 siesta: 2 -0.279358 0.093119 -0.093119 0.004630 siesta: 3 -0.186239 0.186239 -0.186239 0.004630 siesta: 4 -0.093119 0.279358 -0.279358 0.004630 siesta: 5 0.000000 0.372477 -0.372477 0.004630 siesta: 6 0.093119 0.465596 -0.465596 0.004630 siesta: 7 -0.279358 -0.093119 0.093119 0.004630 siesta: 8 -0.186239 0.000000 0.000000 0.004630 siesta: 9 -0.093119 0.093119 -0.093119 0.004630 siesta: 10 0.000000 0.186239 -0.186239 0.004630 siesta: 11 0.093119 0.279358 -0.279358 0.004630 siesta: 12 0.186239 0.372477 -0.372477 0.004630 siesta: 13 -0.186239 -0.186239 0.186239 0.004630 siesta: 14 -0.093119 -0.093119 0.093119 0.004630 siesta: 15 0.000000 0.000000 0.000000 0.004630 siesta: 16 0.093119 0.093119 -0.093119 0.004630 siesta: 17 0.186239 0.186239 -0.186239 0.004630 siesta: 18 0.279358 0.279358 -0.279358 0.004630 siesta: 19 -0.093119 -0.279358 0.279358 0.004630 siesta: 20 0.000000 -0.186239 0.186239 0.004630 siesta: 21 0.093119 -0.093119 0.093119 0.004630 siesta: 22 0.186239 0.000000 0.000000 0.004630 siesta: 23 0.279358 0.093119 -0.093119 0.004630 siesta: 24 0.372477 0.186239 -0.186239 0.004630 siesta: 25 0.000000 -0.372477 0.372477 0.004630 siesta: 26 0.093119 -0.279358 0.279358 0.004630 siesta: 27 0.186239 -0.186239 0.186239 0.004630 siesta: 28 0.279358 -0.093119 0.093119 0.004630 siesta: 29 0.372477 0.000000 0.000000 0.004630 siesta: 30 0.465596 0.093119 -0.093119 0.004630 siesta: 31 0.093119 -0.465596 0.465596 0.004630 siesta: 32 0.186239 -0.372477 0.372477 0.004630 siesta: 33 0.279358 -0.279358 0.279358 0.004630 siesta: 34 0.372477 -0.186239 0.186239 0.004630 siesta: 35 0.465596 -0.093119 0.093119 0.004630 siesta: 36 0.558716 0.000000 0.000000 0.004630 siesta: 37 -0.465596 0.093119 0.093119 0.009259 siesta: 38 -0.372477 0.186239 0.000000 0.009259 siesta: 39 -0.279358 0.279358 -0.093119 0.009259 siesta: 40 -0.186239 0.372477 -0.186239 0.009259 siesta: 41 -0.093119 0.465596 -0.279358 0.009259 siesta: 42 0.000000 0.558716 -0.372477 0.009259 siesta: 43 -0.372477 0.000000 0.186239 0.009259 siesta: 44 -0.279358 0.093119 0.093119 0.009259 siesta: 45 -0.186239 0.186239 0.000000 0.009259 siesta: 46 -0.093119 0.279358 -0.093119 0.009259 siesta: 47 0.000000 0.372477 -0.186239 0.009259 siesta: 48 0.093119 0.465596 -0.279358 0.009259 siesta: 49 -0.279358 -0.093119 0.279358 0.009259 siesta: 50 -0.186239 0.000000 0.186239 0.009259 siesta: 51 -0.093119 0.093119 0.093119 0.009259 siesta: 52 0.000000 0.186239 0.000000 0.009259 siesta: 53 0.093119 0.279358 -0.093119 0.009259 siesta: 54 0.186239 0.372477 -0.186239 0.009259 siesta: 55 -0.186239 -0.186239 0.372477 0.009259 siesta: 56 -0.093119 -0.093119 0.279358 0.009259 siesta: 57 0.000000 0.000000 0.186239 0.009259 siesta: 58 0.093119 0.093119 0.093119 0.009259 siesta: 59 0.186239 0.186239 0.000000 0.009259 siesta: 60 0.279358 0.279358 -0.093119 0.009259 siesta: 61 -0.093119 -0.279358 0.465596 0.009259 siesta: 62 0.000000 -0.186239 0.372477 0.009259 siesta: 63 0.093119 -0.093119 0.279358 0.009259 siesta: 64 0.186239 0.000000 0.186239 0.009259 siesta: 65 0.279358 0.093119 0.093119 0.009259 siesta: 66 0.372477 0.186239 0.000000 0.009259 siesta: 67 0.000000 -0.372477 0.558716 0.009259 siesta: 68 0.093119 -0.279358 0.465596 0.009259 siesta: 69 0.186239 -0.186239 0.372477 0.009259 siesta: 70 0.279358 -0.093119 0.279358 0.009259 siesta: 71 0.372477 0.000000 0.186239 0.009259 siesta: 72 0.465596 0.093119 0.093119 0.009259 siesta: 73 -0.558716 0.186239 0.186239 0.009259 siesta: 74 -0.465596 0.279358 0.093119 0.009259 siesta: 75 -0.372477 0.372477 0.000000 0.009259 siesta: 76 -0.279358 0.465596 -0.093119 0.009259 siesta: 77 -0.186239 0.558716 -0.186239 0.009259 siesta: 78 -0.093119 0.651835 -0.279358 0.009259 siesta: 79 -0.465596 0.093119 0.279358 0.009259 siesta: 80 -0.372477 0.186239 0.186239 0.009259 siesta: 81 -0.279358 0.279358 0.093119 0.009259 siesta: 82 -0.186239 0.372477 0.000000 0.009259 siesta: 83 -0.093119 0.465596 -0.093119 0.009259 siesta: 84 0.000000 0.558716 -0.186239 0.009259 siesta: 85 -0.372477 0.000000 0.372477 0.009259 siesta: 86 -0.279358 0.093119 0.279358 0.009259 siesta: 87 -0.186239 0.186239 0.186239 0.009259 siesta: 88 -0.093119 0.279358 0.093119 0.009259 siesta: 89 0.000000 0.372477 0.000000 0.009259 siesta: 90 0.093119 0.465596 -0.093119 0.009259 siesta: 91 -0.279358 -0.093119 0.465596 0.009259 siesta: 92 -0.186239 0.000000 0.372477 0.009259 siesta: 93 -0.093119 0.093119 0.279358 0.009259 siesta: 94 0.000000 0.186239 0.186239 0.009259 siesta: 95 0.093119 0.279358 0.093119 0.009259 siesta: 96 0.186239 0.372477 0.000000 0.009259 siesta: 97 -0.186239 -0.186239 0.558716 0.009259 siesta: 98 -0.093119 -0.093119 0.465596 0.009259 siesta: 99 0.000000 0.000000 0.372477 0.009259 siesta: 100 0.093119 0.093119 0.279358 0.009259 siesta: 101 0.186239 0.186239 0.186239 0.009259 siesta: 102 0.279358 0.279358 0.093119 0.009259 siesta: 103 -0.093119 -0.279358 0.651835 0.009259 siesta: 104 0.000000 -0.186239 0.558716 0.009259 siesta: 105 0.093119 -0.093119 0.465596 0.009259 siesta: 106 0.186239 0.000000 0.372477 0.009259 siesta: 107 0.279358 0.093119 0.279358 0.009259 siesta: 108 0.372477 0.186239 0.186239 0.009259 siesta: 109 -0.651835 0.279358 0.279358 0.004630 siesta: 110 -0.558716 0.372477 0.186239 0.004630 siesta: 111 -0.465596 0.465596 0.093119 0.004630 siesta: 112 -0.372477 0.558716 0.000000 0.004630 siesta: 113 -0.279358 0.651835 -0.093119 0.004630 siesta: 114 -0.186239 0.744954 -0.186239 0.004630 siesta: 115 -0.558716 0.186239 0.372477 0.004630 siesta: 116 -0.465596 0.279358 0.279358 0.004630 siesta: 117 -0.372477 0.372477 0.186239 0.004630 siesta: 118 -0.279358 0.465596 0.093119 0.004630 siesta: 119 -0.186239 0.558716 0.000000 0.004630 siesta: 120 -0.093119 0.651835 -0.093119 0.004630 siesta: 121 -0.465596 0.093119 0.465596 0.004630 siesta: 122 -0.372477 0.186239 0.372477 0.004630 siesta: 123 -0.279358 0.279358 0.279358 0.004630 siesta: 124 -0.186239 0.372477 0.186239 0.004630 siesta: 125 -0.093119 0.465596 0.093119 0.004630 siesta: 126 0.000000 0.558716 0.000000 0.004630 siesta: 127 -0.372477 0.000000 0.558716 0.004630 siesta: 128 -0.279358 0.093119 0.465596 0.004630 siesta: 129 -0.186239 0.186239 0.372477 0.004630 siesta: 130 -0.093119 0.279358 0.279358 0.004630 siesta: 131 0.000000 0.372477 0.186239 0.004630 siesta: 132 0.093119 0.465596 0.093119 0.004630 siesta: 133 -0.279358 -0.093119 0.651835 0.004630 siesta: 134 -0.186239 0.000000 0.558716 0.004630 siesta: 135 -0.093119 0.093119 0.465596 0.004630 siesta: 136 0.000000 0.186239 0.372477 0.004630 siesta: 137 0.093119 0.279358 0.279358 0.004630 siesta: 138 0.186239 0.372477 0.186239 0.004630 siesta: 139 -0.186239 -0.186239 0.744954 0.004630 siesta: 140 -0.093119 -0.093119 0.651835 0.004630 siesta: 141 0.000000 0.000000 0.558716 0.004630 siesta: 142 0.093119 0.093119 0.465596 0.004630 siesta: 143 0.186239 0.186239 0.372477 0.004630 siesta: 144 0.279358 0.279358 0.279358 0.004630 siesta: k-grid: Number of k-points = 144 siesta: k-grid: Cutoff = 12.624 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 6 0 0 0.000 siesta: k-grid: 0 6 0 0.000 siesta: k-grid: 0 0 6 0.000 superc: Internal auxiliary supercell: 6 x 6 x 6 = 216 superc: Number of atoms, orbitals, and projectors: 432 8424 5400 * Maximum dynamic memory allocated = 1 MB siesta: ============================== Begin CG move = 0 ============================== superc: Internal auxiliary supercell: 6 x 6 x 6 = 216 superc: Number of atoms, orbitals, and projectors: 432 8424 5400 outcell: Unit cell vectors (Ang): 2.975500 2.975500 0.000000 2.975500 0.000000 2.975500 0.000000 2.975500 2.975500 outcell: Cell vector modules (Ang) : 4.207992 4.207992 4.207992 outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000 outcell: Cell volume (Ang**3) : 52.6878 InitMesh: MESH = 36 x 36 x 36 = 46656 InitMesh: Mesh cutoff (required, used) = 250.000 303.423 Ry * Maximum dynamic memory allocated = 63 MB stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Eions = 940.829733 siesta: Ena = 149.869619 siesta: Ekin = 926.981807 siesta: Enl = -677.436957 siesta: DEna = -0.000001 siesta: DUscf = 0.000000 siesta: DUext = 0.000000 siesta: Exc = -166.100803 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -708.866894 siesta: Etot = -707.516068 siesta: FreeEng = -707.516068 siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -708.8669 -707.5161 -707.5161 0.9975 -3.8807 timer: Routine,Calls,Time,% = IterSCF 1 55.090 67.95 elaps: Routine,Calls,Wall,% = IterSCF 1 55.863 68.11 siesta: 2 -710.9135 -707.3228 -707.3722 0.3668 -4.5475 siesta: 3 -708.6489 -707.5278 -707.5359 0.2399 -3.5844 siesta: 4 -708.6510 -707.8963 -707.9275 0.0616 -3.7821 siesta: 5 -708.6107 -708.2819 -708.3058 0.0527 -4.2149 siesta: 6 -708.6134 -708.5329 -708.5547 0.0236 -4.3772 siesta: 7 -708.6147 -708.6836 -708.7039 0.0050 -4.3891 siesta: 8 -708.6134 -708.6213 -708.6414 0.0029 -4.3304 siesta: 9 -708.6134 -708.6260 -708.6467 0.0029 -4.3345 siesta: 10 -708.6134 -708.6129 -708.6336 0.0001 -4.3282 siesta: 11 -708.6134 -708.6129 -708.6336 0.0001 -4.3280 siesta: E_KS(eV) = -708.6134 siesta: E_KS - E_eggbox = -708.6134 siesta: Atomic forces (eV/Ang): 1 0.000000 0.000000 0.000000 2 0.000008 0.000009 0.000009 ---------------------------------------- Tot 0.000008 0.000009 0.000009 ---------------------------------------- Max 0.000009 Res 0.000006 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.000009 constrained Stress-tensor-Voigt (kbar): -30.69 -30.69 -30.69 0.00 0.00 0.00 Target enthalpy (eV/cell) -708.6341 siesta: Stress tensor (static) (eV/Ang**3): -0.019154 0.000000 0.000000 0.000000 -0.019154 0.000000 0.000000 0.000000 -0.019154 siesta: Pressure (static): 30.68825876 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.019154 0.000000 0.000000 0.000000 -0.019154 0.000000 0.000000 0.000000 -0.019154 siesta: Pressure (total): 30.68825876 kBar mulliken: Atomic and Orbital Populations: mulliken: Spin UP Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 6.430 0.150 0.033 0.756 0.905 0.811 0.675 0.811 0.892 0.756 0.060 0.085 0.070 0.047 0.070 0.083 0.060 0.161 0.161 0.161 -0.106 -0.106 -0.106 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.570 1.036 -0.081 0.935 0.935 0.935 -0.063 -0.063 -0.063 mulliken: Qtot = 10.000 mulliken: Spin DOWN Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 0.250 0.069 0.059 0.004 0.000 0.003 0.005 0.003 0.002 0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001 0.137 0.137 0.137 -0.102 -0.102 -0.102 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.750 1.045 -0.081 0.998 0.998 0.998 -0.069 -0.069 -0.069 mulliken: Qtot = 4.000 cgvc: No target stress found, assuming hydrostatic MD.TargetPressure. cgvc: Target stress (kBar) cgvc: 0.000 0.000 0.000 cgvc: 0.000 0.000 0.000 cgvc: 0.000 0.000 0.000 * Maximum dynamic memory allocated = 63 MB siesta: ============================== Begin CG move = 1 ============================== siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 -0.356033 0.000000 0.000000 0.004630 siesta: 2 -0.267025 0.089008 -0.089008 0.004630 siesta: 3 -0.178016 0.178016 -0.178016 0.004630 siesta: 4 -0.089008 0.267025 -0.267025 0.004630 siesta: 5 0.000000 0.356033 -0.356033 0.004630 siesta: 6 0.089008 0.445041 -0.445041 0.004630 siesta: 7 -0.267025 -0.089008 0.089008 0.004630 siesta: 8 -0.178016 0.000000 0.000000 0.004630 siesta: 9 -0.089008 0.089008 -0.089008 0.004630 siesta: 10 0.000000 0.178016 -0.178016 0.004630 siesta: 11 0.089008 0.267025 -0.267025 0.004630 siesta: 12 0.178016 0.356033 -0.356033 0.004630 siesta: 13 -0.178016 -0.178016 0.178016 0.004630 siesta: 14 -0.089008 -0.089008 0.089008 0.004630 siesta: 15 0.000000 0.000000 0.000000 0.004630 siesta: 16 0.089008 0.089008 -0.089008 0.004630 siesta: 17 0.178016 0.178016 -0.178016 0.004630 siesta: 18 0.267025 0.267025 -0.267025 0.004630 siesta: 19 -0.089008 -0.267025 0.267025 0.004630 siesta: 20 0.000000 -0.178016 0.178016 0.004630 siesta: 21 0.089008 -0.089008 0.089008 0.004630 siesta: 22 0.178016 0.000000 0.000000 0.004630 siesta: 23 0.267025 0.089008 -0.089008 0.004630 siesta: 24 0.356033 0.178016 -0.178016 0.004630 siesta: 25 0.000000 -0.356033 0.356033 0.004630 siesta: 26 0.089008 -0.267025 0.267025 0.004630 siesta: 27 0.178016 -0.178016 0.178016 0.004630 siesta: 28 0.267025 -0.089008 0.089008 0.004630 siesta: 29 0.356033 0.000000 0.000000 0.004630 siesta: 30 0.445041 0.089008 -0.089008 0.004630 siesta: 31 0.089008 -0.445041 0.445041 0.004630 siesta: 32 0.178016 -0.356033 0.356033 0.004630 siesta: 33 0.267025 -0.267025 0.267025 0.004630 siesta: 34 0.356033 -0.178016 0.178016 0.004630 siesta: 35 0.445041 -0.089008 0.089008 0.004630 siesta: 36 0.534049 0.000000 0.000000 0.004630 siesta: 37 -0.445041 0.089008 0.089008 0.009259 siesta: 38 -0.356033 0.178016 0.000000 0.009259 siesta: 39 -0.267025 0.267025 -0.089008 0.009259 siesta: 40 -0.178016 0.356033 -0.178016 0.009259 siesta: 41 -0.089008 0.445041 -0.267025 0.009259 siesta: 42 0.000000 0.534049 -0.356033 0.009259 siesta: 43 -0.356033 0.000000 0.178016 0.009259 siesta: 44 -0.267025 0.089008 0.089008 0.009259 siesta: 45 -0.178016 0.178016 0.000000 0.009259 siesta: 46 -0.089008 0.267025 -0.089008 0.009259 siesta: 47 0.000000 0.356033 -0.178016 0.009259 siesta: 48 0.089008 0.445041 -0.267025 0.009259 siesta: 49 -0.267025 -0.089008 0.267025 0.009259 siesta: 50 -0.178016 0.000000 0.178016 0.009259 siesta: 51 -0.089008 0.089008 0.089008 0.009259 siesta: 52 0.000000 0.178016 0.000000 0.009259 siesta: 53 0.089008 0.267025 -0.089008 0.009259 siesta: 54 0.178016 0.356033 -0.178016 0.009259 siesta: 55 -0.178016 -0.178016 0.356033 0.009259 siesta: 56 -0.089008 -0.089008 0.267025 0.009259 siesta: 57 0.000000 0.000000 0.178016 0.009259 siesta: 58 0.089008 0.089008 0.089008 0.009259 siesta: 59 0.178016 0.178016 0.000000 0.009259 siesta: 60 0.267025 0.267025 -0.089008 0.009259 siesta: 61 -0.089008 -0.267025 0.445041 0.009259 siesta: 62 0.000000 -0.178016 0.356033 0.009259 siesta: 63 0.089008 -0.089008 0.267025 0.009259 siesta: 64 0.178016 0.000000 0.178016 0.009259 siesta: 65 0.267025 0.089008 0.089008 0.009259 siesta: 66 0.356033 0.178016 0.000000 0.009259 siesta: 67 0.000000 -0.356033 0.534049 0.009259 siesta: 68 0.089008 -0.267025 0.445041 0.009259 siesta: 69 0.178016 -0.178016 0.356033 0.009259 siesta: 70 0.267025 -0.089008 0.267025 0.009259 siesta: 71 0.356033 0.000000 0.178016 0.009259 siesta: 72 0.445041 0.089008 0.089008 0.009259 siesta: 73 -0.534049 0.178016 0.178016 0.009259 siesta: 74 -0.445041 0.267024 0.089008 0.009259 siesta: 75 -0.356033 0.356033 0.000000 0.009259 siesta: 76 -0.267024 0.445041 -0.089008 0.009259 siesta: 77 -0.178016 0.534049 -0.178016 0.009259 siesta: 78 -0.089008 0.623057 -0.267025 0.009259 siesta: 79 -0.445041 0.089008 0.267025 0.009259 siesta: 80 -0.356033 0.178016 0.178016 0.009259 siesta: 81 -0.267024 0.267025 0.089008 0.009259 siesta: 82 -0.178016 0.356033 0.000000 0.009259 siesta: 83 -0.089008 0.445041 -0.089008 0.009259 siesta: 84 0.000000 0.534049 -0.178016 0.009259 siesta: 85 -0.356033 0.000000 0.356033 0.009259 siesta: 86 -0.267025 0.089008 0.267025 0.009259 siesta: 87 -0.178016 0.178016 0.178016 0.009259 siesta: 88 -0.089008 0.267025 0.089008 0.009259 siesta: 89 0.000000 0.356033 0.000000 0.009259 siesta: 90 0.089008 0.445041 -0.089008 0.009259 siesta: 91 -0.267025 -0.089008 0.445041 0.009259 siesta: 92 -0.178016 0.000000 0.356033 0.009259 siesta: 93 -0.089008 0.089008 0.267025 0.009259 siesta: 94 0.000000 0.178016 0.178016 0.009259 siesta: 95 0.089008 0.267025 0.089008 0.009259 siesta: 96 0.178016 0.356033 0.000000 0.009259 siesta: 97 -0.178016 -0.178016 0.534049 0.009259 siesta: 98 -0.089008 -0.089008 0.445041 0.009259 siesta: 99 0.000000 0.000000 0.356033 0.009259 siesta: 100 0.089008 0.089008 0.267025 0.009259 siesta: 101 0.178016 0.178016 0.178016 0.009259 siesta: 102 0.267025 0.267025 0.089008 0.009259 siesta: 103 -0.089008 -0.267025 0.623057 0.009259 siesta: 104 0.000000 -0.178016 0.534049 0.009259 siesta: 105 0.089008 -0.089008 0.445041 0.009259 siesta: 106 0.178016 0.000000 0.356033 0.009259 siesta: 107 0.267025 0.089008 0.267025 0.009259 siesta: 108 0.356033 0.178016 0.178016 0.009259 siesta: 109 -0.623057 0.267024 0.267025 0.004630 siesta: 110 -0.534049 0.356033 0.178016 0.004630 siesta: 111 -0.445041 0.445041 0.089008 0.004630 siesta: 112 -0.356033 0.534049 0.000000 0.004630 siesta: 113 -0.267024 0.623057 -0.089008 0.004630 siesta: 114 -0.178016 0.712065 -0.178016 0.004630 siesta: 115 -0.534049 0.178016 0.356033 0.004630 siesta: 116 -0.445041 0.267024 0.267025 0.004630 siesta: 117 -0.356033 0.356033 0.178016 0.004630 siesta: 118 -0.267024 0.445041 0.089008 0.004630 siesta: 119 -0.178016 0.534049 0.000000 0.004630 siesta: 120 -0.089008 0.623057 -0.089008 0.004630 siesta: 121 -0.445041 0.089008 0.445041 0.004630 siesta: 122 -0.356033 0.178016 0.356033 0.004630 siesta: 123 -0.267024 0.267025 0.267025 0.004630 siesta: 124 -0.178016 0.356033 0.178016 0.004630 siesta: 125 -0.089008 0.445041 0.089008 0.004630 siesta: 126 0.000000 0.534049 0.000000 0.004630 siesta: 127 -0.356033 0.000000 0.534049 0.004630 siesta: 128 -0.267025 0.089008 0.445041 0.004630 siesta: 129 -0.178016 0.178016 0.356033 0.004630 siesta: 130 -0.089008 0.267025 0.267025 0.004630 siesta: 131 0.000000 0.356033 0.178016 0.004630 siesta: 132 0.089008 0.445041 0.089008 0.004630 siesta: 133 -0.267025 -0.089008 0.623057 0.004630 siesta: 134 -0.178016 0.000000 0.534049 0.004630 siesta: 135 -0.089008 0.089008 0.445041 0.004630 siesta: 136 0.000000 0.178016 0.356033 0.004630 siesta: 137 0.089008 0.267025 0.267025 0.004630 siesta: 138 0.178016 0.356033 0.178016 0.004630 siesta: 139 -0.178016 -0.178016 0.712065 0.004630 siesta: 140 -0.089008 -0.089008 0.623057 0.004630 siesta: 141 0.000000 0.000000 0.534049 0.004630 siesta: 142 0.089008 0.089008 0.445041 0.004630 siesta: 143 0.178016 0.178016 0.356033 0.004630 siesta: 144 0.267025 0.267025 0.267025 0.004630 siesta: k-grid: Number of k-points = 144 siesta: k-grid: Cutoff = 13.207 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 6 0 0 0.000 siesta: k-grid: 0 6 0 0.000 siesta: k-grid: 0 0 6 0.000 superc: Internal auxiliary supercell: 6 x 6 x 6 = 216 superc: Number of atoms, orbitals, and projectors: 432 8424 5400 outcell: Unit cell vectors (Ang): 3.112933 3.112932 0.000000 3.112933 0.000000 3.112932 0.000000 3.112933 3.112932 outcell: Cell vector modules (Ang) : 4.402351 4.402351 4.402351 outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000 outcell: Cell volume (Ang**3) : 60.3308 InitMesh: MESH = 36 x 36 x 36 = 46656 InitMesh: Mesh cutoff (required, used) = 250.000 277.223 Ry siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -708.6523 -708.1990 -708.2197 0.0794 -4.6039 siesta: 2 -708.8115 -708.4481 -708.4676 0.0893 -3.5924 siesta: 3 -708.5883 -708.4103 -708.4472 0.0149 -4.1970 siesta: 4 -708.5883 -708.5022 -708.5304 0.0118 -4.3996 siesta: 5 -708.5852 -708.5754 -708.6005 0.0048 -4.3430 siesta: 6 -708.5853 -708.5824 -708.6089 0.0014 -4.3488 siesta: 7 -708.5853 -708.5842 -708.6106 0.0005 -4.3525 siesta: 8 -708.5854 -708.5861 -708.6123 0.0002 -4.3573 siesta: 9 -708.5854 -708.5857 -708.6119 0.0001 -4.3564 siesta: E_KS(eV) = -708.5852 siesta: Atomic forces (eV/Ang): 1 0.000072 0.000074 0.000074 2 -0.000039 -0.000040 -0.000040 ---------------------------------------- Tot 0.000033 0.000034 0.000034 ---------------------------------------- Max 0.000074 Res 0.000059 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.000074 constrained Stress-tensor-Voigt (kbar): 35.86 35.86 35.86 0.00 0.00 0.00 Target enthalpy (eV/cell) -708.6114 siesta: Stress tensor (static) (eV/Ang**3): 0.022383 0.000000 0.000000 0.000000 0.022383 0.000000 0.000000 0.000000 0.022382 siesta: Pressure (static): -35.86103160 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.022383 0.000000 0.000000 0.000000 0.022383 0.000000 0.000000 0.000000 0.022382 siesta: Pressure (total): -35.86103160 kBar mulliken: Atomic and Orbital Populations: mulliken: Spin UP Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 6.469 0.180 0.021 0.744 0.898 0.800 0.659 0.800 0.885 0.744 0.071 0.095 0.082 0.054 0.082 0.099 0.071 0.142 0.142 0.142 -0.081 -0.081 -0.081 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.531 1.032 -0.076 0.918 0.918 0.918 -0.060 -0.060 -0.060 mulliken: Qtot = 10.000 mulliken: Spin DOWN Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 0.300 0.101 0.044 0.003 0.000 0.002 0.005 0.002 0.001 0.003 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001 0.131 0.131 0.131 -0.083 -0.083 -0.083 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.700 1.037 -0.075 0.978 0.978 0.978 -0.065 -0.065 -0.065 mulliken: Qtot = 4.000 * Maximum dynamic memory allocated = 63 MB siesta: ============================== Begin CG move = 2 ============================== siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 -0.365261 0.000000 0.000000 0.004630 siesta: 2 -0.273946 0.091315 -0.091315 0.004630 siesta: 3 -0.182631 0.182631 -0.182631 0.004630 siesta: 4 -0.091315 0.273946 -0.273946 0.004630 siesta: 5 0.000000 0.365261 -0.365262 0.004630 siesta: 6 0.091315 0.456577 -0.456577 0.004630 siesta: 7 -0.273946 -0.091315 0.091315 0.004630 siesta: 8 -0.182631 0.000000 0.000000 0.004630 siesta: 9 -0.091315 0.091315 -0.091315 0.004630 siesta: 10 0.000000 0.182631 -0.182631 0.004630 siesta: 11 0.091315 0.273946 -0.273946 0.004630 siesta: 12 0.182631 0.365261 -0.365262 0.004630 siesta: 13 -0.182631 -0.182631 0.182631 0.004630 siesta: 14 -0.091315 -0.091315 0.091315 0.004630 siesta: 15 0.000000 0.000000 0.000000 0.004630 siesta: 16 0.091315 0.091315 -0.091315 0.004630 siesta: 17 0.182631 0.182631 -0.182631 0.004630 siesta: 18 0.273946 0.273946 -0.273946 0.004630 siesta: 19 -0.091315 -0.273946 0.273946 0.004630 siesta: 20 0.000000 -0.182631 0.182631 0.004630 siesta: 21 0.091315 -0.091315 0.091315 0.004630 siesta: 22 0.182631 0.000000 0.000000 0.004630 siesta: 23 0.273946 0.091315 -0.091315 0.004630 siesta: 24 0.365261 0.182631 -0.182631 0.004630 siesta: 25 0.000000 -0.365261 0.365262 0.004630 siesta: 26 0.091315 -0.273946 0.273946 0.004630 siesta: 27 0.182631 -0.182631 0.182631 0.004630 siesta: 28 0.273946 -0.091315 0.091315 0.004630 siesta: 29 0.365261 0.000000 0.000000 0.004630 siesta: 30 0.456577 0.091315 -0.091315 0.004630 siesta: 31 0.091315 -0.456577 0.456577 0.004630 siesta: 32 0.182631 -0.365261 0.365262 0.004630 siesta: 33 0.273946 -0.273946 0.273946 0.004630 siesta: 34 0.365261 -0.182631 0.182631 0.004630 siesta: 35 0.456577 -0.091315 0.091315 0.004630 siesta: 36 0.547892 0.000000 0.000000 0.004630 siesta: 37 -0.456577 0.091315 0.091315 0.009259 siesta: 38 -0.365261 0.182631 0.000000 0.009259 siesta: 39 -0.273946 0.273946 -0.091315 0.009259 siesta: 40 -0.182631 0.365261 -0.182631 0.009259 siesta: 41 -0.091315 0.456577 -0.273946 0.009259 siesta: 42 0.000000 0.547892 -0.365262 0.009259 siesta: 43 -0.365261 0.000000 0.182631 0.009259 siesta: 44 -0.273946 0.091315 0.091315 0.009259 siesta: 45 -0.182631 0.182631 0.000000 0.009259 siesta: 46 -0.091315 0.273946 -0.091315 0.009259 siesta: 47 0.000000 0.365261 -0.182631 0.009259 siesta: 48 0.091315 0.456577 -0.273946 0.009259 siesta: 49 -0.273946 -0.091315 0.273946 0.009259 siesta: 50 -0.182631 0.000000 0.182631 0.009259 siesta: 51 -0.091315 0.091315 0.091315 0.009259 siesta: 52 0.000000 0.182631 0.000000 0.009259 siesta: 53 0.091315 0.273946 -0.091315 0.009259 siesta: 54 0.182631 0.365261 -0.182631 0.009259 siesta: 55 -0.182631 -0.182631 0.365262 0.009259 siesta: 56 -0.091315 -0.091315 0.273946 0.009259 siesta: 57 0.000000 0.000000 0.182631 0.009259 siesta: 58 0.091315 0.091315 0.091315 0.009259 siesta: 59 0.182631 0.182631 0.000000 0.009259 siesta: 60 0.273946 0.273946 -0.091315 0.009259 siesta: 61 -0.091315 -0.273946 0.456577 0.009259 siesta: 62 0.000000 -0.182631 0.365262 0.009259 siesta: 63 0.091315 -0.091315 0.273946 0.009259 siesta: 64 0.182631 0.000000 0.182631 0.009259 siesta: 65 0.273946 0.091315 0.091315 0.009259 siesta: 66 0.365261 0.182631 0.000000 0.009259 siesta: 67 0.000000 -0.365261 0.547892 0.009259 siesta: 68 0.091315 -0.273946 0.456577 0.009259 siesta: 69 0.182631 -0.182631 0.365262 0.009259 siesta: 70 0.273946 -0.091315 0.273946 0.009259 siesta: 71 0.365261 0.000000 0.182631 0.009259 siesta: 72 0.456577 0.091315 0.091315 0.009259 siesta: 73 -0.547892 0.182631 0.182631 0.009259 siesta: 74 -0.456577 0.273946 0.091315 0.009259 siesta: 75 -0.365261 0.365261 0.000000 0.009259 siesta: 76 -0.273946 0.456577 -0.091315 0.009259 siesta: 77 -0.182631 0.547892 -0.182631 0.009259 siesta: 78 -0.091315 0.639208 -0.273946 0.009259 siesta: 79 -0.456577 0.091315 0.273946 0.009259 siesta: 80 -0.365261 0.182631 0.182631 0.009259 siesta: 81 -0.273946 0.273946 0.091315 0.009259 siesta: 82 -0.182631 0.365261 0.000000 0.009259 siesta: 83 -0.091315 0.456577 -0.091315 0.009259 siesta: 84 0.000000 0.547892 -0.182631 0.009259 siesta: 85 -0.365261 0.000000 0.365262 0.009259 siesta: 86 -0.273946 0.091315 0.273946 0.009259 siesta: 87 -0.182631 0.182631 0.182631 0.009259 siesta: 88 -0.091315 0.273946 0.091315 0.009259 siesta: 89 0.000000 0.365261 0.000000 0.009259 siesta: 90 0.091315 0.456577 -0.091315 0.009259 siesta: 91 -0.273946 -0.091315 0.456577 0.009259 siesta: 92 -0.182631 0.000000 0.365262 0.009259 siesta: 93 -0.091315 0.091315 0.273946 0.009259 siesta: 94 0.000000 0.182631 0.182631 0.009259 siesta: 95 0.091315 0.273946 0.091315 0.009259 siesta: 96 0.182631 0.365261 0.000000 0.009259 siesta: 97 -0.182631 -0.182631 0.547892 0.009259 siesta: 98 -0.091315 -0.091315 0.456577 0.009259 siesta: 99 0.000000 0.000000 0.365262 0.009259 siesta: 100 0.091315 0.091315 0.273946 0.009259 siesta: 101 0.182631 0.182631 0.182631 0.009259 siesta: 102 0.273946 0.273946 0.091315 0.009259 siesta: 103 -0.091315 -0.273946 0.639208 0.009259 siesta: 104 0.000000 -0.182631 0.547892 0.009259 siesta: 105 0.091315 -0.091315 0.456577 0.009259 siesta: 106 0.182631 0.000000 0.365262 0.009259 siesta: 107 0.273946 0.091315 0.273946 0.009259 siesta: 108 0.365261 0.182631 0.182631 0.009259 siesta: 109 -0.639208 0.273946 0.273946 0.004630 siesta: 110 -0.547892 0.365261 0.182631 0.004630 siesta: 111 -0.456577 0.456577 0.091315 0.004630 siesta: 112 -0.365261 0.547892 0.000000 0.004630 siesta: 113 -0.273946 0.639208 -0.091315 0.004630 siesta: 114 -0.182631 0.730523 -0.182631 0.004630 siesta: 115 -0.547892 0.182631 0.365261 0.004630 siesta: 116 -0.456577 0.273946 0.273946 0.004630 siesta: 117 -0.365261 0.365261 0.182631 0.004630 siesta: 118 -0.273946 0.456577 0.091315 0.004630 siesta: 119 -0.182631 0.547892 0.000000 0.004630 siesta: 120 -0.091315 0.639208 -0.091315 0.004630 siesta: 121 -0.456577 0.091315 0.456577 0.004630 siesta: 122 -0.365261 0.182631 0.365261 0.004630 siesta: 123 -0.273946 0.273946 0.273946 0.004630 siesta: 124 -0.182631 0.365261 0.182631 0.004630 siesta: 125 -0.091315 0.456577 0.091315 0.004630 siesta: 126 0.000000 0.547892 0.000000 0.004630 siesta: 127 -0.365261 0.000000 0.547892 0.004630 siesta: 128 -0.273946 0.091315 0.456577 0.004630 siesta: 129 -0.182631 0.182631 0.365262 0.004630 siesta: 130 -0.091315 0.273946 0.273946 0.004630 siesta: 131 0.000000 0.365261 0.182631 0.004630 siesta: 132 0.091315 0.456577 0.091315 0.004630 siesta: 133 -0.273946 -0.091315 0.639208 0.004630 siesta: 134 -0.182631 0.000000 0.547892 0.004630 siesta: 135 -0.091315 0.091315 0.456577 0.004630 siesta: 136 0.000000 0.182631 0.365262 0.004630 siesta: 137 0.091315 0.273946 0.273946 0.004630 siesta: 138 0.182631 0.365261 0.182631 0.004630 siesta: 139 -0.182631 -0.182631 0.730523 0.004630 siesta: 140 -0.091315 -0.091315 0.639208 0.004630 siesta: 141 0.000000 0.000000 0.547892 0.004630 siesta: 142 0.091315 0.091315 0.456577 0.004630 siesta: 143 0.182631 0.182631 0.365262 0.004630 siesta: 144 0.273946 0.273946 0.273946 0.004630 siesta: k-grid: Number of k-points = 144 siesta: k-grid: Cutoff = 12.873 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 6 0 0 0.000 siesta: k-grid: 0 6 0 0.000 siesta: k-grid: 0 0 6 0.000 superc: Internal auxiliary supercell: 6 x 6 x 6 = 216 superc: Number of atoms, orbitals, and projectors: 432 8424 5400 outcell: Unit cell vectors (Ang): 3.034280 3.034280 0.000000 3.034280 0.000000 3.034280 0.000000 3.034280 3.034280 outcell: Cell vector modules (Ang) : 4.291120 4.291120 4.291120 outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000 outcell: Cell volume (Ang**3) : 55.8724 InitMesh: MESH = 36 x 36 x 36 = 46656 InitMesh: Mesh cutoff (required, used) = 250.000 291.781 Ry siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -708.6499 -708.8085 -708.8348 0.0323 -4.2473 siesta: 2 -708.6722 -708.6216 -708.6468 0.0360 -4.5143 siesta: 3 -708.6407 -708.6876 -708.7072 0.0070 -4.3381 siesta: 4 -708.6409 -708.6325 -708.6555 0.0015 -4.3355 siesta: 5 -708.6407 -708.6381 -708.6611 0.0005 -4.3302 siesta: 6 -708.6407 -708.6400 -708.6632 0.0002 -4.3347 siesta: 7 -708.6407 -708.6409 -708.6640 0.0001 -4.3348 siesta: 8 -708.6407 -708.6409 -708.6640 0.0001 -4.3348 siesta: 9 -708.6407 -708.6411 -708.6642 0.0000 -4.3350 siesta: E_KS(eV) = -708.6407 siesta: Atomic forces (eV/Ang): 1 0.000038 0.000039 0.000040 2 -0.000005 -0.000006 -0.000007 ---------------------------------------- Tot 0.000034 0.000033 0.000033 ---------------------------------------- Max 0.000040 Res 0.000028 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.000040 constrained Stress-tensor-Voigt (kbar): 3.27 3.27 3.27 0.00 0.00 0.00 Target enthalpy (eV/cell) -708.6638 siesta: Stress tensor (static) (eV/Ang**3): 0.002041 0.000000 0.000000 0.000000 0.002041 0.000000 0.000000 0.000000 0.002040 siesta: Pressure (static): -3.26940710 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.002041 0.000000 0.000000 0.000000 0.002041 0.000000 0.000000 0.000000 0.002040 siesta: Pressure (total): -3.26940710 kBar mulliken: Atomic and Orbital Populations: mulliken: Spin UP Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 6.447 0.164 0.027 0.750 0.902 0.806 0.667 0.806 0.889 0.750 0.065 0.090 0.076 0.050 0.076 0.091 0.065 0.153 0.153 0.153 -0.095 -0.095 -0.095 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.553 1.034 -0.079 0.927 0.927 0.927 -0.061 -0.061 -0.061 mulliken: Qtot = 10.000 mulliken: Spin DOWN Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 0.273 0.084 0.052 0.004 0.000 0.003 0.005 0.003 0.001 0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001 0.136 0.136 0.136 -0.095 -0.095 -0.095 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.727 1.041 -0.079 0.988 0.988 0.988 -0.067 -0.067 -0.067 mulliken: Qtot = 4.000 cgvc: Finished line minimization 1. Mean atomic displacement = 0.2286 * Maximum dynamic memory allocated = 63 MB siesta: ============================== Begin CG move = 3 ============================== siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 -0.358322 0.000000 0.000000 0.004630 siesta: 2 -0.268741 0.089581 -0.089580 0.004630 siesta: 3 -0.179161 0.179162 -0.179160 0.004630 siesta: 4 -0.089580 0.268743 -0.268739 0.004630 siesta: 5 0.000000 0.358324 -0.358319 0.004630 siesta: 6 0.089581 0.447906 -0.447899 0.004630 siesta: 7 -0.268742 -0.089581 0.089580 0.004630 siesta: 8 -0.179161 0.000000 0.000000 0.004630 siesta: 9 -0.089580 0.089581 -0.089580 0.004630 siesta: 10 0.000000 0.179162 -0.179160 0.004630 siesta: 11 0.089581 0.268743 -0.268739 0.004630 siesta: 12 0.179161 0.358324 -0.358319 0.004630 siesta: 13 -0.179161 -0.179162 0.179160 0.004630 siesta: 14 -0.089581 -0.089581 0.089580 0.004630 siesta: 15 0.000000 0.000000 0.000000 0.004630 siesta: 16 0.089581 0.089581 -0.089580 0.004630 siesta: 17 0.179161 0.179162 -0.179160 0.004630 siesta: 18 0.268742 0.268743 -0.268740 0.004630 siesta: 19 -0.089581 -0.268743 0.268739 0.004630 siesta: 20 0.000000 -0.179162 0.179160 0.004630 siesta: 21 0.089580 -0.089581 0.089580 0.004630 siesta: 22 0.179161 0.000000 0.000000 0.004630 siesta: 23 0.268742 0.089581 -0.089580 0.004630 siesta: 24 0.358322 0.179162 -0.179160 0.004630 siesta: 25 0.000000 -0.358324 0.358319 0.004630 siesta: 26 0.089580 -0.268743 0.268739 0.004630 siesta: 27 0.179161 -0.179162 0.179160 0.004630 siesta: 28 0.268741 -0.089581 0.089580 0.004630 siesta: 29 0.358322 0.000000 0.000000 0.004630 siesta: 30 0.447903 0.089581 -0.089580 0.004630 siesta: 31 0.089580 -0.447905 0.447899 0.004630 siesta: 32 0.179161 -0.358324 0.358319 0.004630 siesta: 33 0.268741 -0.268743 0.268739 0.004630 siesta: 34 0.358322 -0.179162 0.179159 0.004630 siesta: 35 0.447902 -0.089581 0.089580 0.004630 siesta: 36 0.537483 0.000000 0.000000 0.004630 siesta: 37 -0.447902 0.089581 0.089580 0.009259 siesta: 38 -0.358322 0.179162 0.000000 0.009259 siesta: 39 -0.268741 0.268743 -0.089580 0.009259 siesta: 40 -0.179161 0.358324 -0.179160 0.009259 siesta: 41 -0.089580 0.447905 -0.268740 0.009259 siesta: 42 0.000001 0.537486 -0.358319 0.009259 siesta: 43 -0.358322 0.000000 0.179160 0.009259 siesta: 44 -0.268741 0.089581 0.089580 0.009259 siesta: 45 -0.179161 0.179162 0.000000 0.009259 siesta: 46 -0.089580 0.268743 -0.089580 0.009259 siesta: 47 0.000000 0.358324 -0.179160 0.009259 siesta: 48 0.089581 0.447905 -0.268740 0.009259 siesta: 49 -0.268742 -0.089581 0.268739 0.009259 siesta: 50 -0.179161 0.000000 0.179160 0.009259 siesta: 51 -0.089580 0.089581 0.089580 0.009259 siesta: 52 0.000000 0.179162 0.000000 0.009259 siesta: 53 0.089581 0.268743 -0.089580 0.009259 siesta: 54 0.179161 0.358324 -0.179160 0.009259 siesta: 55 -0.179161 -0.179162 0.358319 0.009259 siesta: 56 -0.089581 -0.089581 0.268739 0.009259 siesta: 57 0.000000 0.000000 0.179160 0.009259 siesta: 58 0.089581 0.089581 0.089580 0.009259 siesta: 59 0.179161 0.179162 0.000000 0.009259 siesta: 60 0.268742 0.268743 -0.089580 0.009259 siesta: 61 -0.089581 -0.268743 0.447899 0.009259 siesta: 62 0.000000 -0.179162 0.358319 0.009259 siesta: 63 0.089580 -0.089581 0.268739 0.009259 siesta: 64 0.179161 0.000000 0.179159 0.009259 siesta: 65 0.268742 0.089581 0.089580 0.009259 siesta: 66 0.358322 0.179162 0.000000 0.009259 siesta: 67 -0.000001 -0.358324 0.537479 0.009259 siesta: 68 0.089580 -0.268743 0.447899 0.009259 siesta: 69 0.179161 -0.179162 0.358319 0.009259 siesta: 70 0.268741 -0.089581 0.268739 0.009259 siesta: 71 0.358322 0.000000 0.179159 0.009259 siesta: 72 0.447903 0.089581 0.089580 0.009259 siesta: 73 -0.537483 0.179162 0.179160 0.009259 siesta: 74 -0.447902 0.268743 0.089580 0.009259 siesta: 75 -0.358322 0.358324 0.000000 0.009259 siesta: 76 -0.268741 0.447905 -0.089580 0.009259 siesta: 77 -0.179160 0.537486 -0.179160 0.009259 siesta: 78 -0.089580 0.627067 -0.268740 0.009259 siesta: 79 -0.447903 0.089581 0.268739 0.009259 siesta: 80 -0.358322 0.179162 0.179160 0.009259 siesta: 81 -0.268741 0.268743 0.089580 0.009259 siesta: 82 -0.179161 0.358324 0.000000 0.009259 siesta: 83 -0.089580 0.447905 -0.089580 0.009259 siesta: 84 0.000001 0.537486 -0.179160 0.009259 siesta: 85 -0.358322 0.000000 0.358319 0.009259 siesta: 86 -0.268742 0.089581 0.268739 0.009259 siesta: 87 -0.179161 0.179162 0.179160 0.009259 siesta: 88 -0.089580 0.268743 0.089580 0.009259 siesta: 89 0.000000 0.358324 0.000000 0.009259 siesta: 90 0.089581 0.447905 -0.089580 0.009259 siesta: 91 -0.268742 -0.089581 0.447899 0.009259 siesta: 92 -0.179161 0.000000 0.358319 0.009259 siesta: 93 -0.089581 0.089581 0.268739 0.009259 siesta: 94 0.000000 0.179162 0.179159 0.009259 siesta: 95 0.089581 0.268743 0.089580 0.009259 siesta: 96 0.179161 0.358324 0.000000 0.009259 siesta: 97 -0.179161 -0.179163 0.537479 0.009259 siesta: 98 -0.089581 -0.089581 0.447899 0.009259 siesta: 99 0.000000 0.000000 0.358319 0.009259 siesta: 100 0.089580 0.089581 0.268739 0.009259 siesta: 101 0.179161 0.179162 0.179159 0.009259 siesta: 102 0.268742 0.268743 0.089580 0.009259 siesta: 103 -0.089581 -0.268744 0.627059 0.009259 siesta: 104 0.000000 -0.179162 0.537479 0.009259 siesta: 105 0.089580 -0.089581 0.447899 0.009259 siesta: 106 0.179161 0.000000 0.358319 0.009259 siesta: 107 0.268741 0.089581 0.268739 0.009259 siesta: 108 0.358322 0.179162 0.179159 0.009259 siesta: 109 -0.627063 0.268742 0.268739 0.004630 siesta: 110 -0.537483 0.358324 0.179160 0.004630 siesta: 111 -0.447902 0.447905 0.089580 0.004630 siesta: 112 -0.358322 0.537486 0.000000 0.004630 siesta: 113 -0.268741 0.627067 -0.089580 0.004630 siesta: 114 -0.179160 0.716648 -0.179160 0.004630 siesta: 115 -0.537483 0.179161 0.358319 0.004630 siesta: 116 -0.447902 0.268743 0.268739 0.004630 siesta: 117 -0.358322 0.358324 0.179160 0.004630 siesta: 118 -0.268741 0.447905 0.089580 0.004630 siesta: 119 -0.179161 0.537486 0.000000 0.004630 siesta: 120 -0.089580 0.627067 -0.089580 0.004630 siesta: 121 -0.447903 0.089580 0.447899 0.004630 siesta: 122 -0.358322 0.179162 0.358319 0.004630 siesta: 123 -0.268741 0.268743 0.268739 0.004630 siesta: 124 -0.179161 0.358324 0.179159 0.004630 siesta: 125 -0.089580 0.447905 0.089580 0.004630 siesta: 126 0.000000 0.537486 0.000000 0.004630 siesta: 127 -0.358322 -0.000001 0.537479 0.004630 siesta: 128 -0.268742 0.089581 0.447899 0.004630 siesta: 129 -0.179161 0.179162 0.358319 0.004630 siesta: 130 -0.089580 0.268743 0.268739 0.004630 siesta: 131 0.000000 0.358324 0.179159 0.004630 siesta: 132 0.089581 0.447905 0.089580 0.004630 siesta: 133 -0.268742 -0.089582 0.627059 0.004630 siesta: 134 -0.179161 0.000000 0.537479 0.004630 siesta: 135 -0.089581 0.089581 0.447899 0.004630 siesta: 136 0.000000 0.179162 0.358319 0.004630 siesta: 137 0.089581 0.268743 0.268739 0.004630 siesta: 138 0.179161 0.358324 0.179159 0.004630 siesta: 139 -0.179161 -0.179163 0.716638 0.004630 siesta: 140 -0.089581 -0.089581 0.627058 0.004630 siesta: 141 0.000000 0.000000 0.537479 0.004630 siesta: 142 0.089580 0.089581 0.447899 0.004630 siesta: 143 0.179161 0.179162 0.358319 0.004630 siesta: 144 0.268742 0.268743 0.268739 0.004630 siesta: k-grid: Number of k-points = 144 siesta: k-grid: Cutoff = 13.123 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 6 0 0 0.000 siesta: k-grid: 0 6 0 0.000 siesta: k-grid: 0 0 6 0.000 superc: Internal auxiliary supercell: 6 x 6 x 6 = 216 superc: Number of atoms, orbitals, and projectors: 432 8424 5400 outcell: Unit cell vectors (Ang): 3.093041 3.093023 0.000003 3.093045 -0.000001 3.093070 -0.000001 3.093027 3.093071 outcell: Cell vector modules (Ang) : 4.374208 4.374244 4.374232 outcell: Cell angles (23,13,12) (deg): 59.9997 60.0003 60.0000 outcell: Cell volume (Ang**3) : 59.1819 InitMesh: MESH = 36 x 36 x 36 = 46656 InitMesh: Mesh cutoff (required, used) = 250.000 280.798 Ry siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -708.6193 -708.4624 -708.4855 0.0286 -4.4361 siesta: 2 -708.6315 -708.5949 -708.6182 0.0321 -4.1328 siesta: 3 -708.6084 -708.5533 -708.5827 0.0055 -4.3209 siesta: 4 -708.6089 -708.6020 -708.6279 0.0026 -4.3638 siesta: 5 -708.6086 -708.6082 -708.6334 0.0009 -4.3502 siesta: 6 -708.6086 -708.6083 -708.6338 0.0002 -4.3487 siesta: 7 -708.6086 -708.6086 -708.6341 0.0000 -4.3499 siesta: E_KS(eV) = -708.6087 siesta: Atomic forces (eV/Ang): 1 -0.014054 -0.014175 -0.014226 2 0.011604 0.011744 0.011805 ---------------------------------------- Tot -0.002450 -0.002431 -0.002421 ---------------------------------------- Max 0.014226 Res 0.012992 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.014226 constrained Stress-tensor-Voigt (kbar): 25.11 25.11 25.11 -0.02 -0.02 -0.02 Target enthalpy (eV/cell) -708.6342 siesta: Stress tensor (static) (eV/Ang**3): 0.015671 -0.000015 -0.000015 -0.000015 0.015672 -0.000015 -0.000015 -0.000015 0.015671 siesta: Pressure (static): -25.10835545 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.015671 -0.000015 -0.000015 -0.000015 0.015672 -0.000015 -0.000015 -0.000015 0.015671 siesta: Pressure (total): -25.10835545 kBar mulliken: Atomic and Orbital Populations: mulliken: Spin UP Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 6.464 0.176 0.023 0.745 0.899 0.802 0.660 0.802 0.886 0.745 0.070 0.094 0.081 0.053 0.081 0.097 0.070 0.145 0.145 0.145 -0.085 -0.085 -0.085 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.536 1.033 -0.077 0.920 0.920 0.920 -0.060 -0.060 -0.060 mulliken: Qtot = 10.000 mulliken: Spin DOWN Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 0.294 0.097 0.046 0.004 0.000 0.003 0.005 0.003 0.001 0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001 0.133 0.133 0.133 -0.087 -0.087 -0.087 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.706 1.038 -0.076 0.980 0.980 0.980 -0.065 -0.065 -0.065 mulliken: Qtot = 4.000 * Maximum dynamic memory allocated = 63 MB siesta: ============================== Begin CG move = 4 ============================== siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 -0.366253 0.000000 0.000000 0.004630 siesta: 2 -0.274689 0.091563 -0.091563 0.004630 siesta: 3 -0.183126 0.183126 -0.183126 0.004630 siesta: 4 -0.091563 0.274689 -0.274690 0.004630 siesta: 5 0.000000 0.366252 -0.366253 0.004630 siesta: 6 0.091563 0.457815 -0.457816 0.004630 siesta: 7 -0.274689 -0.091563 0.091563 0.004630 siesta: 8 -0.183126 0.000000 0.000000 0.004630 siesta: 9 -0.091563 0.091563 -0.091563 0.004630 siesta: 10 0.000000 0.183126 -0.183126 0.004630 siesta: 11 0.091563 0.274689 -0.274690 0.004630 siesta: 12 0.183126 0.366252 -0.366253 0.004630 siesta: 13 -0.183126 -0.183126 0.183126 0.004630 siesta: 14 -0.091563 -0.091563 0.091563 0.004630 siesta: 15 0.000000 0.000000 0.000000 0.004630 siesta: 16 0.091563 0.091563 -0.091563 0.004630 siesta: 17 0.183126 0.183126 -0.183126 0.004630 siesta: 18 0.274689 0.274689 -0.274690 0.004630 siesta: 19 -0.091563 -0.274689 0.274690 0.004630 siesta: 20 0.000000 -0.183126 0.183126 0.004630 siesta: 21 0.091563 -0.091563 0.091563 0.004630 siesta: 22 0.183126 0.000000 0.000000 0.004630 siesta: 23 0.274689 0.091563 -0.091563 0.004630 siesta: 24 0.366253 0.183126 -0.183126 0.004630 siesta: 25 0.000000 -0.366252 0.366253 0.004630 siesta: 26 0.091563 -0.274689 0.274690 0.004630 siesta: 27 0.183126 -0.183126 0.183126 0.004630 siesta: 28 0.274689 -0.091563 0.091563 0.004630 siesta: 29 0.366253 0.000000 0.000000 0.004630 siesta: 30 0.457816 0.091563 -0.091563 0.004630 siesta: 31 0.091563 -0.457815 0.457816 0.004630 siesta: 32 0.183126 -0.366252 0.366253 0.004630 siesta: 33 0.274689 -0.274689 0.274690 0.004630 siesta: 34 0.366253 -0.183126 0.183127 0.004630 siesta: 35 0.457816 -0.091563 0.091563 0.004630 siesta: 36 0.549379 0.000000 0.000000 0.004630 siesta: 37 -0.457816 0.091563 0.091563 0.009259 siesta: 38 -0.366253 0.183126 0.000000 0.009259 siesta: 39 -0.274689 0.274689 -0.091563 0.009259 siesta: 40 -0.183126 0.366252 -0.183126 0.009259 siesta: 41 -0.091563 0.457815 -0.274690 0.009259 siesta: 42 0.000000 0.549378 -0.366253 0.009259 siesta: 43 -0.366253 0.000000 0.183126 0.009259 siesta: 44 -0.274689 0.091563 0.091563 0.009259 siesta: 45 -0.183126 0.183126 0.000000 0.009259 siesta: 46 -0.091563 0.274689 -0.091563 0.009259 siesta: 47 0.000000 0.366252 -0.183126 0.009259 siesta: 48 0.091563 0.457815 -0.274690 0.009259 siesta: 49 -0.274689 -0.091563 0.274690 0.009259 siesta: 50 -0.183126 0.000000 0.183126 0.009259 siesta: 51 -0.091563 0.091563 0.091563 0.009259 siesta: 52 0.000000 0.183126 0.000000 0.009259 siesta: 53 0.091563 0.274689 -0.091563 0.009259 siesta: 54 0.183126 0.366252 -0.183126 0.009259 siesta: 55 -0.183126 -0.183126 0.366253 0.009259 siesta: 56 -0.091563 -0.091563 0.274690 0.009259 siesta: 57 0.000000 0.000000 0.183126 0.009259 siesta: 58 0.091563 0.091563 0.091563 0.009259 siesta: 59 0.183126 0.183126 0.000000 0.009259 siesta: 60 0.274689 0.274689 -0.091563 0.009259 siesta: 61 -0.091563 -0.274689 0.457816 0.009259 siesta: 62 0.000000 -0.183126 0.366253 0.009259 siesta: 63 0.091563 -0.091563 0.274690 0.009259 siesta: 64 0.183126 0.000000 0.183127 0.009259 siesta: 65 0.274689 0.091563 0.091563 0.009259 siesta: 66 0.366253 0.183126 0.000000 0.009259 siesta: 67 0.000000 -0.366252 0.549379 0.009259 siesta: 68 0.091563 -0.274689 0.457816 0.009259 siesta: 69 0.183126 -0.183126 0.366253 0.009259 siesta: 70 0.274689 -0.091563 0.274690 0.009259 siesta: 71 0.366253 0.000000 0.183127 0.009259 siesta: 72 0.457816 0.091563 0.091563 0.009259 siesta: 73 -0.549379 0.183126 0.183126 0.009259 siesta: 74 -0.457816 0.274689 0.091563 0.009259 siesta: 75 -0.366253 0.366252 0.000000 0.009259 siesta: 76 -0.274689 0.457815 -0.091563 0.009259 siesta: 77 -0.183126 0.549378 -0.183126 0.009259 siesta: 78 -0.091563 0.640941 -0.274690 0.009259 siesta: 79 -0.457816 0.091563 0.274690 0.009259 siesta: 80 -0.366253 0.183126 0.183126 0.009259 siesta: 81 -0.274689 0.274689 0.091563 0.009259 siesta: 82 -0.183126 0.366252 0.000000 0.009259 siesta: 83 -0.091563 0.457815 -0.091563 0.009259 siesta: 84 0.000000 0.549378 -0.183126 0.009259 siesta: 85 -0.366253 0.000000 0.366253 0.009259 siesta: 86 -0.274689 0.091563 0.274690 0.009259 siesta: 87 -0.183126 0.183126 0.183126 0.009259 siesta: 88 -0.091563 0.274689 0.091563 0.009259 siesta: 89 0.000000 0.366252 0.000000 0.009259 siesta: 90 0.091563 0.457815 -0.091563 0.009259 siesta: 91 -0.274689 -0.091563 0.457816 0.009259 siesta: 92 -0.183126 0.000000 0.366253 0.009259 siesta: 93 -0.091563 0.091563 0.274690 0.009259 siesta: 94 0.000000 0.183126 0.183127 0.009259 siesta: 95 0.091563 0.274689 0.091563 0.009259 siesta: 96 0.183126 0.366252 0.000000 0.009259 siesta: 97 -0.183126 -0.183126 0.549379 0.009259 siesta: 98 -0.091563 -0.091563 0.457816 0.009259 siesta: 99 0.000000 0.000000 0.366253 0.009259 siesta: 100 0.091563 0.091563 0.274690 0.009259 siesta: 101 0.183126 0.183126 0.183127 0.009259 siesta: 102 0.274689 0.274689 0.091563 0.009259 siesta: 103 -0.091563 -0.274689 0.640943 0.009259 siesta: 104 0.000000 -0.183126 0.549379 0.009259 siesta: 105 0.091563 -0.091563 0.457816 0.009259 siesta: 106 0.183126 0.000000 0.366253 0.009259 siesta: 107 0.274689 0.091563 0.274690 0.009259 siesta: 108 0.366253 0.183126 0.183127 0.009259 siesta: 109 -0.640942 0.274689 0.274690 0.004630 siesta: 110 -0.549379 0.366252 0.183126 0.004630 siesta: 111 -0.457816 0.457815 0.091563 0.004630 siesta: 112 -0.366253 0.549378 0.000000 0.004630 siesta: 113 -0.274689 0.640941 -0.091563 0.004630 siesta: 114 -0.183126 0.732504 -0.183126 0.004630 siesta: 115 -0.549379 0.183126 0.366253 0.004630 siesta: 116 -0.457816 0.274689 0.274690 0.004630 siesta: 117 -0.366253 0.366252 0.183126 0.004630 siesta: 118 -0.274689 0.457815 0.091563 0.004630 siesta: 119 -0.183126 0.549378 0.000000 0.004630 siesta: 120 -0.091563 0.640941 -0.091563 0.004630 siesta: 121 -0.457816 0.091563 0.457816 0.004630 siesta: 122 -0.366253 0.183126 0.366253 0.004630 siesta: 123 -0.274689 0.274689 0.274690 0.004630 siesta: 124 -0.183126 0.366252 0.183127 0.004630 siesta: 125 -0.091563 0.457815 0.091563 0.004630 siesta: 126 0.000000 0.549378 0.000000 0.004630 siesta: 127 -0.366252 0.000000 0.549379 0.004630 siesta: 128 -0.274689 0.091563 0.457816 0.004630 siesta: 129 -0.183126 0.183126 0.366253 0.004630 siesta: 130 -0.091563 0.274689 0.274690 0.004630 siesta: 131 0.000000 0.366252 0.183127 0.004630 siesta: 132 0.091563 0.457815 0.091563 0.004630 siesta: 133 -0.274689 -0.091563 0.640943 0.004630 siesta: 134 -0.183126 0.000000 0.549379 0.004630 siesta: 135 -0.091563 0.091563 0.457816 0.004630 siesta: 136 0.000000 0.183126 0.366253 0.004630 siesta: 137 0.091563 0.274689 0.274690 0.004630 siesta: 138 0.183126 0.366252 0.183127 0.004630 siesta: 139 -0.183126 -0.183126 0.732506 0.004630 siesta: 140 -0.091563 -0.091563 0.640943 0.004630 siesta: 141 0.000000 0.000000 0.549379 0.004630 siesta: 142 0.091563 0.091563 0.457816 0.004630 siesta: 143 0.183126 0.183126 0.366253 0.004630 siesta: 144 0.274689 0.274689 0.274690 0.004630 siesta: k-grid: Number of k-points = 144 siesta: k-grid: Cutoff = 12.839 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 6 0 0 0.000 siesta: k-grid: 0 6 0 0.000 siesta: k-grid: 0 0 6 0.000 superc: Internal auxiliary supercell: 6 x 6 x 6 = 216 superc: Number of atoms, orbitals, and projectors: 432 8424 5400 outcell: Unit cell vectors (Ang): 3.026070 3.026073 0.000000 3.026070 0.000000 3.026066 0.000000 3.026072 3.026066 outcell: Cell vector modules (Ang) : 4.279511 4.279506 4.279508 outcell: Cell angles (23,13,12) (deg): 60.0001 60.0000 60.0000 outcell: Cell volume (Ang**3) : 55.4200 InitMesh: MESH = 36 x 36 x 36 = 46656 InitMesh: Mesh cutoff (required, used) = 250.000 293.366 Ry siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -708.6481 -708.7865 -708.8120 0.0287 -4.2489 siesta: 2 -708.6660 -708.6257 -708.6503 0.0318 -4.4969 siesta: 3 -708.6411 -708.6820 -708.7018 0.0061 -4.3376 siesta: 4 -708.6412 -708.6348 -708.6575 0.0013 -4.3348 siesta: 5 -708.6410 -708.6390 -708.6616 0.0004 -4.3300 siesta: 6 -708.6410 -708.6407 -708.6635 0.0002 -4.3337 siesta: 7 -708.6410 -708.6411 -708.6638 0.0004 -4.3335 siesta: 8 -708.6410 -708.6414 -708.6641 0.0001 -4.3337 siesta: 9 -708.6410 -708.6413 -708.6641 0.0000 -4.3336 siesta: E_KS(eV) = -708.6411 siesta: Atomic forces (eV/Ang): 1 0.002684 0.002710 0.002724 2 -0.002313 -0.002342 -0.002356 ---------------------------------------- Tot 0.000371 0.000369 0.000369 ---------------------------------------- Max 0.002724 Res 0.002528 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.002724 constrained Stress-tensor-Voigt (kbar): -3.68 -3.68 -3.68 -0.02 -0.02 -0.02 Target enthalpy (eV/cell) -708.6638 siesta: Stress tensor (static) (eV/Ang**3): -0.002297 -0.000013 -0.000014 -0.000013 -0.002297 -0.000014 -0.000014 -0.000014 -0.002298 siesta: Pressure (static): 3.68114354 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.002297 -0.000013 -0.000014 -0.000013 -0.002297 -0.000014 -0.000014 -0.000014 -0.002298 siesta: Pressure (total): 3.68114354 kBar mulliken: Atomic and Orbital Populations: mulliken: Spin UP Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 6.445 0.162 0.028 0.751 0.902 0.806 0.668 0.806 0.889 0.751 0.065 0.089 0.075 0.050 0.075 0.090 0.065 0.154 0.154 0.154 -0.097 -0.097 -0.097 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.555 1.034 -0.080 0.928 0.928 0.928 -0.062 -0.062 -0.062 mulliken: Qtot = 10.000 mulliken: Spin DOWN Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 0.270 0.082 0.053 0.004 0.000 0.003 0.005 0.003 0.001 0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001 0.136 0.136 0.136 -0.096 -0.096 -0.096 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.730 1.042 -0.079 0.990 0.990 0.990 -0.067 -0.067 -0.067 mulliken: Qtot = 4.000 cgvc: Finished line minimization 2. Mean atomic displacement = 0.0319 * Maximum dynamic memory allocated = 63 MB siesta: ============================== Begin CG move = 5 ============================== siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 -0.365275 0.000005 0.000005 0.004630 siesta: 2 -0.273956 0.091323 -0.091316 0.004630 siesta: 3 -0.182637 0.182642 -0.182637 0.004630 siesta: 4 -0.091319 0.273960 -0.273958 0.004630 siesta: 5 0.000000 0.365279 -0.365279 0.004630 siesta: 6 0.091319 0.456598 -0.456600 0.004630 siesta: 7 -0.273956 -0.091316 0.091323 0.004630 siesta: 8 -0.182637 0.000002 0.000002 0.004630 siesta: 9 -0.091319 0.091321 -0.091319 0.004630 siesta: 10 0.000000 0.182640 -0.182640 0.004630 siesta: 11 0.091319 0.273958 -0.273961 0.004630 siesta: 12 0.182637 0.365277 -0.365282 0.004630 siesta: 13 -0.182637 -0.182637 0.182642 0.004630 siesta: 14 -0.091319 -0.091319 0.091321 0.004630 siesta: 15 0.000000 0.000000 0.000000 0.004630 siesta: 16 0.091319 0.091319 -0.091321 0.004630 siesta: 17 0.182637 0.182637 -0.182642 0.004630 siesta: 18 0.273956 0.273956 -0.273963 0.004630 siesta: 19 -0.091319 -0.273958 0.273961 0.004630 siesta: 20 0.000000 -0.182640 0.182640 0.004630 siesta: 21 0.091319 -0.091321 0.091319 0.004630 siesta: 22 0.182637 -0.000002 -0.000002 0.004630 siesta: 23 0.273956 0.091316 -0.091323 0.004630 siesta: 24 0.365275 0.182635 -0.182644 0.004630 siesta: 25 0.000000 -0.365279 0.365279 0.004630 siesta: 26 0.091319 -0.273960 0.273958 0.004630 siesta: 27 0.182637 -0.182642 0.182637 0.004630 siesta: 28 0.273956 -0.091323 0.091316 0.004630 siesta: 29 0.365275 -0.000005 -0.000005 0.004630 siesta: 30 0.456593 0.091314 -0.091326 0.004630 siesta: 31 0.091319 -0.456600 0.456598 0.004630 siesta: 32 0.182637 -0.365281 0.365277 0.004630 siesta: 33 0.273956 -0.273963 0.273956 0.004630 siesta: 34 0.365275 -0.182644 0.182635 0.004630 siesta: 35 0.456593 -0.091326 0.091314 0.004630 siesta: 36 0.547912 -0.000007 -0.000007 0.004630 siesta: 37 -0.456596 0.091323 0.091323 0.009259 siesta: 38 -0.365277 0.182642 0.000002 0.009259 siesta: 39 -0.273958 0.273960 -0.091319 0.009259 siesta: 40 -0.182640 0.365279 -0.182640 0.009259 siesta: 41 -0.091321 0.456598 -0.273961 0.009259 siesta: 42 -0.000002 0.547916 -0.365282 0.009259 siesta: 43 -0.365277 0.000002 0.182642 0.009259 siesta: 44 -0.273958 0.091321 0.091321 0.009259 siesta: 45 -0.182640 0.182639 0.000000 0.009259 siesta: 46 -0.091321 0.273958 -0.091321 0.009259 siesta: 47 -0.000002 0.365277 -0.182642 0.009259 siesta: 48 0.091316 0.456595 -0.273963 0.009259 siesta: 49 -0.273958 -0.091319 0.273961 0.009259 siesta: 50 -0.182640 0.000000 0.182640 0.009259 siesta: 51 -0.091321 0.091319 0.091319 0.009259 siesta: 52 -0.000002 0.182637 -0.000002 0.009259 siesta: 53 0.091316 0.273956 -0.091323 0.009259 siesta: 54 0.182635 0.365274 -0.182644 0.009259 siesta: 55 -0.182640 -0.182640 0.365279 0.009259 siesta: 56 -0.091321 -0.091321 0.273958 0.009259 siesta: 57 -0.000002 -0.000002 0.182637 0.009259 siesta: 58 0.091316 0.091316 0.091316 0.009259 siesta: 59 0.182635 0.182635 -0.000005 0.009259 siesta: 60 0.273954 0.273953 -0.091326 0.009259 siesta: 61 -0.091321 -0.273960 0.456598 0.009259 siesta: 62 -0.000002 -0.182642 0.365277 0.009259 siesta: 63 0.091316 -0.091323 0.273956 0.009259 siesta: 64 0.182635 -0.000005 0.182635 0.009259 siesta: 65 0.273954 0.091314 0.091314 0.009259 siesta: 66 0.365272 0.182633 -0.000007 0.009259 siesta: 67 -0.000002 -0.365281 0.547917 0.009259 siesta: 68 0.091316 -0.273963 0.456596 0.009259 siesta: 69 0.182635 -0.182644 0.365275 0.009259 siesta: 70 0.273954 -0.091326 0.273954 0.009259 siesta: 71 0.365272 -0.000007 0.182633 0.009259 siesta: 72 0.456591 0.091312 0.091312 0.009259 siesta: 73 -0.547917 0.182642 0.182642 0.009259 siesta: 74 -0.456598 0.273960 0.091321 0.009259 siesta: 75 -0.365279 0.365279 0.000000 0.009259 siesta: 76 -0.273961 0.456598 -0.091321 0.009259 siesta: 77 -0.182642 0.547916 -0.182642 0.009259 siesta: 78 -0.091323 0.639235 -0.273963 0.009259 siesta: 79 -0.456598 0.091321 0.273961 0.009259 siesta: 80 -0.365279 0.182639 0.182640 0.009259 siesta: 81 -0.273961 0.273958 0.091319 0.009259 siesta: 82 -0.182642 0.365277 -0.000002 0.009259 siesta: 83 -0.091323 0.456595 -0.091323 0.009259 siesta: 84 -0.000005 0.547914 -0.182644 0.009259 siesta: 85 -0.365279 0.000000 0.365279 0.009259 siesta: 86 -0.273961 0.091319 0.273958 0.009259 siesta: 87 -0.182642 0.182637 0.182637 0.009259 siesta: 88 -0.091323 0.273956 0.091316 0.009259 siesta: 89 -0.000005 0.365274 -0.000005 0.009259 siesta: 90 0.091314 0.456593 -0.091326 0.009259 siesta: 91 -0.273961 -0.091321 0.456598 0.009259 siesta: 92 -0.182642 -0.000002 0.365277 0.009259 siesta: 93 -0.091323 0.091316 0.273956 0.009259 siesta: 94 -0.000005 0.182635 0.182635 0.009259 siesta: 95 0.091314 0.273953 0.091314 0.009259 siesta: 96 0.182633 0.365272 -0.000007 0.009259 siesta: 97 -0.182642 -0.182642 0.547917 0.009259 siesta: 98 -0.091323 -0.091323 0.456596 0.009259 siesta: 99 -0.000005 -0.000005 0.365275 0.009259 siesta: 100 0.091314 0.091314 0.273954 0.009259 siesta: 101 0.182633 0.182633 0.182633 0.009259 siesta: 102 0.273951 0.273951 0.091312 0.009259 siesta: 103 -0.091323 -0.273963 0.639235 0.009259 siesta: 104 -0.000005 -0.182644 0.547914 0.009259 siesta: 105 0.091314 -0.091326 0.456593 0.009259 siesta: 106 0.182633 -0.000007 0.365272 0.009259 siesta: 107 0.273951 0.091312 0.273951 0.009259 siesta: 108 0.365270 0.182630 0.182630 0.009259 siesta: 109 -0.639238 0.273960 0.273961 0.004630 siesta: 110 -0.547919 0.365279 0.182640 0.004630 siesta: 111 -0.456600 0.456598 0.091319 0.004630 siesta: 112 -0.365282 0.547916 -0.000002 0.004630 siesta: 113 -0.273963 0.639235 -0.091323 0.004630 siesta: 114 -0.182644 0.730553 -0.182644 0.004630 siesta: 115 -0.547919 0.182639 0.365279 0.004630 siesta: 116 -0.456600 0.273958 0.273958 0.004630 siesta: 117 -0.365282 0.365277 0.182637 0.004630 siesta: 118 -0.273963 0.456595 0.091316 0.004630 siesta: 119 -0.182644 0.547914 -0.000005 0.004630 siesta: 120 -0.091326 0.639232 -0.091326 0.004630 siesta: 121 -0.456600 0.091319 0.456598 0.004630 siesta: 122 -0.365282 0.182637 0.365277 0.004630 siesta: 123 -0.273963 0.273956 0.273956 0.004630 siesta: 124 -0.182644 0.365274 0.182635 0.004630 siesta: 125 -0.091326 0.456593 0.091314 0.004630 siesta: 126 -0.000007 0.547912 -0.000007 0.004630 siesta: 127 -0.365282 -0.000002 0.547917 0.004630 siesta: 128 -0.273963 0.091316 0.456596 0.004630 siesta: 129 -0.182644 0.182635 0.365275 0.004630 siesta: 130 -0.091326 0.273953 0.273954 0.004630 siesta: 131 -0.000007 0.365272 0.182633 0.004630 siesta: 132 0.091312 0.456591 0.091312 0.004630 siesta: 133 -0.273963 -0.091323 0.639235 0.004630 siesta: 134 -0.182644 -0.000005 0.547914 0.004630 siesta: 135 -0.091326 0.091314 0.456593 0.004630 siesta: 136 -0.000007 0.182633 0.365272 0.004630 siesta: 137 0.091312 0.273951 0.273951 0.004630 siesta: 138 0.182630 0.365270 0.182630 0.004630 siesta: 139 -0.182644 -0.182644 0.730554 0.004630 siesta: 140 -0.091326 -0.091326 0.639233 0.004630 siesta: 141 -0.000007 -0.000007 0.547912 0.004630 siesta: 142 0.091312 0.091312 0.456591 0.004630 siesta: 143 0.182630 0.182630 0.365270 0.004630 siesta: 144 0.273949 0.273949 0.273949 0.004630 siesta: k-grid: Number of k-points = 144 siesta: k-grid: Cutoff = 12.873 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 6 0 0 0.000 siesta: k-grid: 0 6 0 0.000 siesta: k-grid: 0 0 6 0.000 superc: Internal auxiliary supercell: 6 x 6 x 6 = 216 superc: Number of atoms, orbitals, and projectors: 432 8424 5400 outcell: Unit cell vectors (Ang): 3.034209 3.034211 0.000077 3.034210 0.000077 3.034208 0.000077 3.034212 3.034208 outcell: Cell vector modules (Ang) : 4.291022 4.291019 4.291021 outcell: Cell angles (23,13,12) (deg): 59.9984 59.9983 59.9983 outcell: Cell volume (Ang**3) : 55.8664 InitMesh: MESH = 36 x 36 x 36 = 46656 InitMesh: Mesh cutoff (required, used) = 250.000 291.787 Ry siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -708.6410 -708.6211 -708.6438 0.0038 -4.3484 siesta: 2 -708.6406 -708.6406 -708.6634 0.0044 -4.3080 siesta: 3 -708.6406 -708.6349 -708.6584 0.0008 -4.3319 siesta: 4 -708.6406 -708.6406 -708.6638 0.0001 -4.3349 siesta: 5 -708.6406 -708.6407 -708.6637 0.0001 -4.3343 siesta: E_KS(eV) = -708.6406 siesta: Atomic forces (eV/Ang): 1 -0.027874 -0.027899 -0.027912 2 0.019178 0.019204 0.019217 ---------------------------------------- Tot -0.008696 -0.008695 -0.008695 ---------------------------------------- Max 0.027912 Res 0.023945 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.027912 constrained Stress-tensor-Voigt (kbar): 3.73 3.73 3.73 0.06 0.06 0.06 Target enthalpy (eV/cell) -708.6637 siesta: Stress tensor (static) (eV/Ang**3): 0.002327 0.000038 0.000037 0.000038 0.002327 0.000037 0.000037 0.000037 0.002326 siesta: Pressure (static): -3.72779912 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.002327 0.000038 0.000037 0.000038 0.002327 0.000037 0.000037 0.000037 0.002326 siesta: Pressure (total): -3.72779912 kBar mulliken: Atomic and Orbital Populations: mulliken: Spin UP Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 6.447 0.164 0.027 0.750 0.902 0.806 0.667 0.806 0.889 0.750 0.065 0.090 0.076 0.050 0.076 0.091 0.065 0.153 0.153 0.153 -0.095 -0.095 -0.095 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.553 1.034 -0.079 0.927 0.927 0.927 -0.061 -0.061 -0.061 mulliken: Qtot = 10.000 mulliken: Spin DOWN Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 0.273 0.084 0.052 0.004 0.000 0.003 0.005 0.003 0.001 0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001 0.136 0.136 0.136 -0.095 -0.095 -0.095 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.727 1.041 -0.079 0.988 0.988 0.988 -0.067 -0.067 -0.067 mulliken: Qtot = 4.000 * Maximum dynamic memory allocated = 63 MB siesta: ============================== Begin CG move = 6 ============================== siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 -0.365826 0.000002 0.000002 0.004630 siesta: 2 -0.274369 0.091458 -0.091455 0.004630 siesta: 3 -0.182913 0.182915 -0.182913 0.004630 siesta: 4 -0.091456 0.274371 -0.274370 0.004630 siesta: 5 0.000000 0.365827 -0.365828 0.004630 siesta: 6 0.091456 0.457284 -0.457285 0.004630 siesta: 7 -0.274369 -0.091455 0.091458 0.004630 siesta: 8 -0.182913 0.000001 0.000001 0.004630 siesta: 9 -0.091456 0.091457 -0.091456 0.004630 siesta: 10 0.000000 0.182914 -0.182914 0.004630 siesta: 11 0.091456 0.274370 -0.274371 0.004630 siesta: 12 0.182913 0.365826 -0.365829 0.004630 siesta: 13 -0.182913 -0.182913 0.182915 0.004630 siesta: 14 -0.091456 -0.091456 0.091457 0.004630 siesta: 15 0.000000 0.000000 0.000000 0.004630 siesta: 16 0.091456 0.091456 -0.091457 0.004630 siesta: 17 0.182913 0.182913 -0.182915 0.004630 siesta: 18 0.274369 0.274369 -0.274372 0.004630 siesta: 19 -0.091456 -0.274370 0.274371 0.004630 siesta: 20 0.000000 -0.182914 0.182914 0.004630 siesta: 21 0.091456 -0.091457 0.091456 0.004630 siesta: 22 0.182913 -0.000001 -0.000001 0.004630 siesta: 23 0.274369 0.091455 -0.091458 0.004630 siesta: 24 0.365826 0.182912 -0.182916 0.004630 siesta: 25 0.000000 -0.365827 0.365828 0.004630 siesta: 26 0.091456 -0.274371 0.274370 0.004630 siesta: 27 0.182913 -0.182915 0.182913 0.004630 siesta: 28 0.274369 -0.091458 0.091455 0.004630 siesta: 29 0.365826 -0.000002 -0.000002 0.004630 siesta: 30 0.457282 0.091454 -0.091460 0.004630 siesta: 31 0.091456 -0.457285 0.457284 0.004630 siesta: 32 0.182913 -0.365828 0.365827 0.004630 siesta: 33 0.274369 -0.274372 0.274369 0.004630 siesta: 34 0.365826 -0.182916 0.182912 0.004630 siesta: 35 0.457282 -0.091459 0.091454 0.004630 siesta: 36 0.548738 -0.000003 -0.000003 0.004630 siesta: 37 -0.457283 0.091458 0.091458 0.009259 siesta: 38 -0.365827 0.182915 0.000001 0.009259 siesta: 39 -0.274370 0.274371 -0.091456 0.009259 siesta: 40 -0.182914 0.365827 -0.182914 0.009259 siesta: 41 -0.091457 0.457284 -0.274371 0.009259 siesta: 42 -0.000001 0.548740 -0.365829 0.009259 siesta: 43 -0.365827 0.000001 0.182915 0.009259 siesta: 44 -0.274370 0.091457 0.091457 0.009259 siesta: 45 -0.182914 0.182914 0.000000 0.009259 siesta: 46 -0.091457 0.274370 -0.091457 0.009259 siesta: 47 -0.000001 0.365826 -0.182915 0.009259 siesta: 48 0.091455 0.457283 -0.274372 0.009259 siesta: 49 -0.274370 -0.091456 0.274371 0.009259 siesta: 50 -0.182914 0.000000 0.182914 0.009259 siesta: 51 -0.091457 0.091456 0.091456 0.009259 siesta: 52 -0.000001 0.182913 -0.000001 0.009259 siesta: 53 0.091455 0.274369 -0.091458 0.009259 siesta: 54 0.182912 0.365825 -0.182916 0.009259 siesta: 55 -0.182914 -0.182914 0.365828 0.009259 siesta: 56 -0.091457 -0.091457 0.274370 0.009259 siesta: 57 -0.000001 -0.000001 0.182913 0.009259 siesta: 58 0.091455 0.091455 0.091455 0.009259 siesta: 59 0.182912 0.182912 -0.000002 0.009259 siesta: 60 0.274368 0.274368 -0.091460 0.009259 siesta: 61 -0.091457 -0.274371 0.457284 0.009259 siesta: 62 -0.000001 -0.182915 0.365827 0.009259 siesta: 63 0.091455 -0.091458 0.274369 0.009259 siesta: 64 0.182912 -0.000002 0.182912 0.009259 siesta: 65 0.274368 0.091454 0.091454 0.009259 siesta: 66 0.365825 0.182911 -0.000003 0.009259 siesta: 67 -0.000001 -0.365828 0.548741 0.009259 siesta: 68 0.091455 -0.274372 0.457283 0.009259 siesta: 69 0.182912 -0.182916 0.365826 0.009259 siesta: 70 0.274368 -0.091459 0.274368 0.009259 siesta: 71 0.365825 -0.000003 0.182911 0.009259 siesta: 72 0.457281 0.091453 0.091453 0.009259 siesta: 73 -0.548740 0.182915 0.182915 0.009259 siesta: 74 -0.457284 0.274371 0.091457 0.009259 siesta: 75 -0.365828 0.365827 0.000000 0.009259 siesta: 76 -0.274371 0.457284 -0.091457 0.009259 siesta: 77 -0.182915 0.548740 -0.182915 0.009259 siesta: 78 -0.091458 0.640196 -0.274372 0.009259 siesta: 79 -0.457284 0.091457 0.274371 0.009259 siesta: 80 -0.365828 0.182914 0.182914 0.009259 siesta: 81 -0.274371 0.274370 0.091456 0.009259 siesta: 82 -0.182915 0.365826 -0.000001 0.009259 siesta: 83 -0.091458 0.457283 -0.091458 0.009259 siesta: 84 -0.000002 0.548739 -0.182916 0.009259 siesta: 85 -0.365828 0.000000 0.365828 0.009259 siesta: 86 -0.274371 0.091456 0.274370 0.009259 siesta: 87 -0.182915 0.182913 0.182913 0.009259 siesta: 88 -0.091458 0.274369 0.091455 0.009259 siesta: 89 -0.000002 0.365825 -0.000002 0.009259 siesta: 90 0.091454 0.457282 -0.091460 0.009259 siesta: 91 -0.274371 -0.091457 0.457284 0.009259 siesta: 92 -0.182915 -0.000001 0.365827 0.009259 siesta: 93 -0.091458 0.091455 0.274369 0.009259 siesta: 94 -0.000002 0.182912 0.182912 0.009259 siesta: 95 0.091454 0.274368 0.091454 0.009259 siesta: 96 0.182911 0.365824 -0.000003 0.009259 siesta: 97 -0.182915 -0.182915 0.548741 0.009259 siesta: 98 -0.091458 -0.091458 0.457283 0.009259 siesta: 99 -0.000002 -0.000002 0.365826 0.009259 siesta: 100 0.091454 0.091454 0.274368 0.009259 siesta: 101 0.182911 0.182911 0.182911 0.009259 siesta: 102 0.274367 0.274367 0.091453 0.009259 siesta: 103 -0.091458 -0.274372 0.640197 0.009259 siesta: 104 -0.000002 -0.182916 0.548740 0.009259 siesta: 105 0.091454 -0.091459 0.457282 0.009259 siesta: 106 0.182911 -0.000003 0.365825 0.009259 siesta: 107 0.274367 0.091453 0.274367 0.009259 siesta: 108 0.365824 0.182910 0.182910 0.009259 siesta: 109 -0.640198 0.274371 0.274371 0.004630 siesta: 110 -0.548742 0.365827 0.182914 0.004630 siesta: 111 -0.457285 0.457284 0.091456 0.004630 siesta: 112 -0.365829 0.548740 -0.000001 0.004630 siesta: 113 -0.274372 0.640196 -0.091458 0.004630 siesta: 114 -0.182916 0.731653 -0.182916 0.004630 siesta: 115 -0.548741 0.182914 0.365828 0.004630 siesta: 116 -0.457285 0.274370 0.274370 0.004630 siesta: 117 -0.365829 0.365826 0.182913 0.004630 siesta: 118 -0.274372 0.457283 0.091455 0.004630 siesta: 119 -0.182916 0.548739 -0.000002 0.004630 siesta: 120 -0.091459 0.640195 -0.091460 0.004630 siesta: 121 -0.457285 0.091456 0.457284 0.004630 siesta: 122 -0.365829 0.182913 0.365827 0.004630 siesta: 123 -0.274372 0.274369 0.274369 0.004630 siesta: 124 -0.182916 0.365825 0.182912 0.004630 siesta: 125 -0.091459 0.457282 0.091454 0.004630 siesta: 126 -0.000003 0.548738 -0.000003 0.004630 siesta: 127 -0.365829 -0.000001 0.548741 0.004630 siesta: 128 -0.274372 0.091455 0.457283 0.004630 siesta: 129 -0.182916 0.182912 0.365826 0.004630 siesta: 130 -0.091459 0.274368 0.274368 0.004630 siesta: 131 -0.000003 0.365824 0.182911 0.004630 siesta: 132 0.091453 0.457281 0.091453 0.004630 siesta: 133 -0.274372 -0.091458 0.640197 0.004630 siesta: 134 -0.182916 -0.000002 0.548740 0.004630 siesta: 135 -0.091459 0.091454 0.457282 0.004630 siesta: 136 -0.000003 0.182911 0.365825 0.004630 siesta: 137 0.091453 0.274367 0.274367 0.004630 siesta: 138 0.182910 0.365823 0.182910 0.004630 siesta: 139 -0.182916 -0.182916 0.731654 0.004630 siesta: 140 -0.091459 -0.091459 0.640196 0.004630 siesta: 141 -0.000003 -0.000003 0.548739 0.004630 siesta: 142 0.091453 0.091453 0.457281 0.004630 siesta: 143 0.182910 0.182910 0.365824 0.004630 siesta: 144 0.274366 0.274366 0.274366 0.004630 siesta: k-grid: Number of k-points = 144 siesta: k-grid: Cutoff = 12.853 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 6 0 0 0.000 siesta: k-grid: 0 6 0 0.000 siesta: k-grid: 0 0 6 0.000 superc: Internal auxiliary supercell: 6 x 6 x 6 = 216 superc: Number of atoms, orbitals, and projectors: 432 8424 5400 outcell: Unit cell vectors (Ang): 3.029618 3.029620 0.000033 3.029618 0.000034 3.029615 0.000034 3.029620 3.029615 outcell: Cell vector modules (Ang) : 4.284528 4.284524 4.284526 outcell: Cell angles (23,13,12) (deg): 59.9993 59.9992 59.9993 outcell: Cell volume (Ang**3) : 55.6143 InitMesh: MESH = 36 x 36 x 36 = 46656 InitMesh: Mesh cutoff (required, used) = 250.000 292.676 Ry siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -708.6411 -708.6520 -708.6751 0.0020 -4.3262 siesta: 2 -708.6415 -708.6409 -708.6640 0.0024 -4.3481 siesta: 3 -708.6412 -708.6441 -708.6668 0.0005 -4.3351 siesta: 4 -708.6412 -708.6411 -708.6640 0.0005 -4.3337 siesta: 5 -708.6412 -708.6411 -708.6640 0.0005 -4.3337 siesta: 6 -708.6412 -708.6412 -708.6641 0.0002 -4.3336 siesta: 7 -708.6412 -708.6412 -708.6641 0.0000 -4.3339 siesta: E_KS(eV) = -708.6412 siesta: Atomic forces (eV/Ang): 1 -0.005308 -0.005307 -0.005297 2 0.006442 0.006441 0.006442 ---------------------------------------- Tot 0.001134 0.001134 0.001145 ---------------------------------------- Max 0.006442 Res 0.005900 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.006442 constrained Stress-tensor-Voigt (kbar): 0.21 0.21 0.21 0.00 0.00 0.00 Target enthalpy (eV/cell) -708.6641 siesta: Stress tensor (static) (eV/Ang**3): 0.000130 -0.000001 -0.000001 -0.000001 0.000130 -0.000001 -0.000001 -0.000001 0.000130 siesta: Pressure (static): -0.20838619 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000130 -0.000001 -0.000001 -0.000001 0.000130 -0.000001 -0.000001 -0.000001 0.000130 siesta: Pressure (total): -0.20838619 kBar mulliken: Atomic and Orbital Populations: mulliken: Spin UP Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 6.446 0.163 0.028 0.751 0.902 0.806 0.667 0.806 0.889 0.751 0.065 0.089 0.075 0.050 0.075 0.090 0.065 0.154 0.154 0.154 -0.096 -0.096 -0.096 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.554 1.034 -0.079 0.928 0.928 0.928 -0.061 -0.061 -0.061 mulliken: Qtot = 10.000 mulliken: Spin DOWN Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 0.272 0.083 0.053 0.004 0.000 0.003 0.005 0.003 0.001 0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001 0.136 0.136 0.136 -0.095 -0.095 -0.095 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.728 1.041 -0.079 0.989 0.989 0.989 -0.067 -0.067 -0.067 mulliken: Qtot = 4.000 cgvc: Finished line minimization 3. Mean atomic displacement = 0.0139 * Maximum dynamic memory allocated = 63 MB siesta: ============================== Begin CG move = 7 ============================== siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 -0.365522 0.000004 0.000004 0.004630 siesta: 2 -0.274142 0.091384 -0.091379 0.004630 siesta: 3 -0.182761 0.182765 -0.182761 0.004630 siesta: 4 -0.091381 0.274145 -0.274144 0.004630 siesta: 5 0.000000 0.365526 -0.365527 0.004630 siesta: 6 0.091381 0.456907 -0.456909 0.004630 siesta: 7 -0.274142 -0.091379 0.091385 0.004630 siesta: 8 -0.182761 0.000002 0.000002 0.004630 siesta: 9 -0.091381 0.091382 -0.091381 0.004630 siesta: 10 0.000000 0.182763 -0.182763 0.004630 siesta: 11 0.091381 0.274144 -0.274146 0.004630 siesta: 12 0.182761 0.365524 -0.365529 0.004630 siesta: 13 -0.182761 -0.182761 0.182765 0.004630 siesta: 14 -0.091381 -0.091381 0.091383 0.004630 siesta: 15 0.000000 0.000000 0.000000 0.004630 siesta: 16 0.091381 0.091381 -0.091383 0.004630 siesta: 17 0.182761 0.182761 -0.182765 0.004630 siesta: 18 0.274142 0.274142 -0.274148 0.004630 siesta: 19 -0.091381 -0.274144 0.274146 0.004630 siesta: 20 0.000000 -0.182763 0.182763 0.004630 siesta: 21 0.091381 -0.091382 0.091381 0.004630 siesta: 22 0.182761 -0.000002 -0.000002 0.004630 siesta: 23 0.274142 0.091379 -0.091385 0.004630 siesta: 24 0.365522 0.182759 -0.182767 0.004630 siesta: 25 0.000000 -0.365526 0.365527 0.004630 siesta: 26 0.091381 -0.274145 0.274144 0.004630 siesta: 27 0.182761 -0.182765 0.182761 0.004630 siesta: 28 0.274142 -0.091384 0.091379 0.004630 siesta: 29 0.365522 -0.000004 -0.000004 0.004630 siesta: 30 0.456903 0.091377 -0.091387 0.004630 siesta: 31 0.091380 -0.456908 0.456907 0.004630 siesta: 32 0.182761 -0.365528 0.365525 0.004630 siesta: 33 0.274142 -0.274147 0.274142 0.004630 siesta: 34 0.365522 -0.182767 0.182759 0.004630 siesta: 35 0.456903 -0.091386 0.091377 0.004630 siesta: 36 0.548283 -0.000006 -0.000006 0.004630 siesta: 37 -0.456905 0.091384 0.091385 0.009259 siesta: 38 -0.365524 0.182765 0.000002 0.009259 siesta: 39 -0.274144 0.274145 -0.091381 0.009259 siesta: 40 -0.182763 0.365526 -0.182763 0.009259 siesta: 41 -0.091382 0.456906 -0.274146 0.009259 siesta: 42 -0.000002 0.548287 -0.365529 0.009259 siesta: 43 -0.365524 0.000002 0.182765 0.009259 siesta: 44 -0.274144 0.091382 0.091383 0.009259 siesta: 45 -0.182763 0.182763 0.000000 0.009259 siesta: 46 -0.091383 0.274143 -0.091383 0.009259 siesta: 47 -0.000002 0.365524 -0.182765 0.009259 siesta: 48 0.091379 0.456905 -0.274148 0.009259 siesta: 49 -0.274144 -0.091381 0.274146 0.009259 siesta: 50 -0.182763 0.000000 0.182763 0.009259 siesta: 51 -0.091383 0.091380 0.091381 0.009259 siesta: 52 -0.000002 0.182761 -0.000002 0.009259 siesta: 53 0.091379 0.274142 -0.091385 0.009259 siesta: 54 0.182759 0.365522 -0.182767 0.009259 siesta: 55 -0.182763 -0.182763 0.365527 0.009259 siesta: 56 -0.091383 -0.091383 0.274144 0.009259 siesta: 57 -0.000002 -0.000002 0.182761 0.009259 siesta: 58 0.091379 0.091379 0.091379 0.009259 siesta: 59 0.182759 0.182759 -0.000004 0.009259 siesta: 60 0.274140 0.274140 -0.091387 0.009259 siesta: 61 -0.091383 -0.274146 0.456907 0.009259 siesta: 62 -0.000002 -0.182765 0.365525 0.009259 siesta: 63 0.091379 -0.091384 0.274142 0.009259 siesta: 64 0.182759 -0.000004 0.182759 0.009259 siesta: 65 0.274140 0.091377 0.091377 0.009259 siesta: 66 0.365520 0.182757 -0.000006 0.009259 siesta: 67 -0.000002 -0.365528 0.548288 0.009259 siesta: 68 0.091379 -0.274147 0.456905 0.009259 siesta: 69 0.182759 -0.182767 0.365523 0.009259 siesta: 70 0.274140 -0.091386 0.274140 0.009259 siesta: 71 0.365520 -0.000006 0.182757 0.009259 siesta: 72 0.456901 0.091375 0.091375 0.009259 siesta: 73 -0.548287 0.182765 0.182765 0.009259 siesta: 74 -0.456907 0.274145 0.091383 0.009259 siesta: 75 -0.365526 0.365526 0.000000 0.009259 siesta: 76 -0.274146 0.456906 -0.091383 0.009259 siesta: 77 -0.182765 0.548287 -0.182765 0.009259 siesta: 78 -0.091384 0.639668 -0.274148 0.009259 siesta: 79 -0.456907 0.091382 0.274146 0.009259 siesta: 80 -0.365526 0.182763 0.182763 0.009259 siesta: 81 -0.274146 0.274143 0.091381 0.009259 siesta: 82 -0.182765 0.365524 -0.000002 0.009259 siesta: 83 -0.091384 0.456904 -0.091385 0.009259 siesta: 84 -0.000004 0.548285 -0.182767 0.009259 siesta: 85 -0.365526 0.000000 0.365527 0.009259 siesta: 86 -0.274146 0.091380 0.274144 0.009259 siesta: 87 -0.182765 0.182761 0.182761 0.009259 siesta: 88 -0.091385 0.274141 0.091379 0.009259 siesta: 89 -0.000004 0.365522 -0.000004 0.009259 siesta: 90 0.091377 0.456903 -0.091387 0.009259 siesta: 91 -0.274146 -0.091383 0.456907 0.009259 siesta: 92 -0.182765 -0.000002 0.365525 0.009259 siesta: 93 -0.091385 0.091378 0.274142 0.009259 siesta: 94 -0.000004 0.182759 0.182759 0.009259 siesta: 95 0.091377 0.274140 0.091377 0.009259 siesta: 96 0.182757 0.365520 -0.000006 0.009259 siesta: 97 -0.182765 -0.182765 0.548288 0.009259 siesta: 98 -0.091385 -0.091385 0.456905 0.009259 siesta: 99 -0.000004 -0.000004 0.365523 0.009259 siesta: 100 0.091377 0.091377 0.274140 0.009259 siesta: 101 0.182757 0.182757 0.182757 0.009259 siesta: 102 0.274138 0.274138 0.091375 0.009259 siesta: 103 -0.091385 -0.274148 0.639669 0.009259 siesta: 104 -0.000004 -0.182767 0.548286 0.009259 siesta: 105 0.091377 -0.091386 0.456903 0.009259 siesta: 106 0.182757 -0.000006 0.365521 0.009259 siesta: 107 0.274138 0.091375 0.274138 0.009259 siesta: 108 0.365518 0.182755 0.182755 0.009259 siesta: 109 -0.639670 0.274145 0.274146 0.004630 siesta: 110 -0.548289 0.365526 0.182763 0.004630 siesta: 111 -0.456909 0.456906 0.091381 0.004630 siesta: 112 -0.365528 0.548287 -0.000002 0.004630 siesta: 113 -0.274148 0.639667 -0.091385 0.004630 siesta: 114 -0.182767 0.731048 -0.182767 0.004630 siesta: 115 -0.548289 0.182763 0.365527 0.004630 siesta: 116 -0.456909 0.274143 0.274144 0.004630 siesta: 117 -0.365528 0.365524 0.182761 0.004630 siesta: 118 -0.274148 0.456904 0.091379 0.004630 siesta: 119 -0.182767 0.548285 -0.000004 0.004630 siesta: 120 -0.091386 0.639666 -0.091387 0.004630 siesta: 121 -0.456909 0.091380 0.456907 0.004630 siesta: 122 -0.365528 0.182761 0.365525 0.004630 siesta: 123 -0.274148 0.274141 0.274142 0.004630 siesta: 124 -0.182767 0.365522 0.182759 0.004630 siesta: 125 -0.091386 0.456902 0.091377 0.004630 siesta: 126 -0.000006 0.548283 -0.000006 0.004630 siesta: 127 -0.365528 -0.000002 0.548288 0.004630 siesta: 128 -0.274148 0.091378 0.456905 0.004630 siesta: 129 -0.182767 0.182759 0.365523 0.004630 siesta: 130 -0.091387 0.274139 0.274140 0.004630 siesta: 131 -0.000006 0.365520 0.182757 0.004630 siesta: 132 0.091375 0.456901 0.091375 0.004630 siesta: 133 -0.274148 -0.091385 0.639669 0.004630 siesta: 134 -0.182767 -0.000004 0.548286 0.004630 siesta: 135 -0.091387 0.091376 0.456903 0.004630 siesta: 136 -0.000006 0.182757 0.365521 0.004630 siesta: 137 0.091375 0.274138 0.274138 0.004630 siesta: 138 0.182755 0.365518 0.182755 0.004630 siesta: 139 -0.182767 -0.182767 0.731049 0.004630 siesta: 140 -0.091387 -0.091387 0.639667 0.004630 siesta: 141 -0.000006 -0.000006 0.548284 0.004630 siesta: 142 0.091375 0.091375 0.456901 0.004630 siesta: 143 0.182755 0.182755 0.365519 0.004630 siesta: 144 0.274136 0.274136 0.274136 0.004630 siesta: k-grid: Number of k-points = 144 siesta: k-grid: Cutoff = 12.864 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 6 0 0 0.000 siesta: k-grid: 0 6 0 0.000 siesta: k-grid: 0 0 6 0.000 superc: Internal auxiliary supercell: 6 x 6 x 6 = 216 superc: Number of atoms, orbitals, and projectors: 432 8424 5400 outcell: Unit cell vectors (Ang): 3.032148 3.032150 0.000066 3.032148 0.000066 3.032146 0.000066 3.032151 3.032146 outcell: Cell vector modules (Ang) : 4.288106 4.288104 4.288105 outcell: Cell angles (23,13,12) (deg): 59.9986 59.9985 59.9986 outcell: Cell volume (Ang**3) : 55.7528 InitMesh: MESH = 36 x 36 x 36 = 46656 InitMesh: Mesh cutoff (required, used) = 250.000 292.185 Ry siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -708.6408 -708.6344 -708.6573 0.0016 -4.3383 siesta: 2 -708.6405 -708.6407 -708.6636 0.0013 -4.3263 siesta: 3 -708.6406 -708.6402 -708.6634 0.0002 -4.3328 siesta: 4 -708.6406 -708.6406 -708.6637 0.0001 -4.3343 siesta: E_KS(eV) = -708.6406 siesta: Atomic forces (eV/Ang): 1 0.038072 0.038053 0.038041 2 -0.034487 -0.034463 -0.034431 ---------------------------------------- Tot 0.003585 0.003589 0.003610 ---------------------------------------- Max 0.038072 Res 0.036302 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.038072 constrained Stress-tensor-Voigt (kbar): 1.88 1.88 1.88 0.05 0.05 0.05 Target enthalpy (eV/cell) -708.6636 siesta: Stress tensor (static) (eV/Ang**3): 0.001175 0.000031 0.000029 0.000031 0.001175 0.000029 0.000029 0.000029 0.001175 siesta: Pressure (static): -1.88296087 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.001175 0.000031 0.000029 0.000031 0.001175 0.000029 0.000029 0.000029 0.001175 siesta: Pressure (total): -1.88296087 kBar mulliken: Atomic and Orbital Populations: mulliken: Spin UP Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 6.446 0.163 0.028 0.750 0.902 0.806 0.667 0.806 0.889 0.750 0.065 0.090 0.075 0.050 0.075 0.091 0.065 0.153 0.153 0.153 -0.096 -0.096 -0.096 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.554 1.034 -0.079 0.928 0.928 0.928 -0.061 -0.061 -0.061 mulliken: Qtot = 10.000 mulliken: Spin DOWN Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 0.273 0.083 0.052 0.004 0.000 0.003 0.005 0.003 0.001 0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001 0.136 0.136 0.136 -0.095 -0.095 -0.095 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.727 1.041 -0.079 0.989 0.989 0.989 -0.067 -0.067 -0.067 mulliken: Qtot = 4.000 * Maximum dynamic memory allocated = 63 MB siesta: ============================== Begin CG move = 8 ============================== siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 -0.365792 0.000002 0.000002 0.004630 siesta: 2 -0.274344 0.091450 -0.091447 0.004630 siesta: 3 -0.182896 0.182898 -0.182896 0.004630 siesta: 4 -0.091448 0.274346 -0.274346 0.004630 siesta: 5 0.000000 0.365794 -0.365795 0.004630 siesta: 6 0.091448 0.457242 -0.457244 0.004630 siesta: 7 -0.274344 -0.091447 0.091450 0.004630 siesta: 8 -0.182896 0.000001 0.000001 0.004630 siesta: 9 -0.091448 0.091449 -0.091448 0.004630 siesta: 10 0.000000 0.182897 -0.182897 0.004630 siesta: 11 0.091448 0.274345 -0.274347 0.004630 siesta: 12 0.182896 0.365793 -0.365796 0.004630 siesta: 13 -0.182896 -0.182896 0.182899 0.004630 siesta: 14 -0.091448 -0.091448 0.091449 0.004630 siesta: 15 0.000000 0.000000 0.000000 0.004630 siesta: 16 0.091448 0.091448 -0.091449 0.004630 siesta: 17 0.182896 0.182896 -0.182899 0.004630 siesta: 18 0.274344 0.274344 -0.274348 0.004630 siesta: 19 -0.091448 -0.274345 0.274347 0.004630 siesta: 20 0.000000 -0.182897 0.182897 0.004630 siesta: 21 0.091448 -0.091449 0.091448 0.004630 siesta: 22 0.182896 -0.000001 -0.000001 0.004630 siesta: 23 0.274344 0.091447 -0.091450 0.004630 siesta: 24 0.365792 0.182895 -0.182900 0.004630 siesta: 25 0.000000 -0.365794 0.365795 0.004630 siesta: 26 0.091448 -0.274346 0.274346 0.004630 siesta: 27 0.182896 -0.182898 0.182896 0.004630 siesta: 28 0.274344 -0.091450 0.091447 0.004630 siesta: 29 0.365792 -0.000002 -0.000002 0.004630 siesta: 30 0.457240 0.091446 -0.091451 0.004630 siesta: 31 0.091448 -0.457243 0.457243 0.004630 siesta: 32 0.182896 -0.365795 0.365794 0.004630 siesta: 33 0.274344 -0.274347 0.274344 0.004630 siesta: 34 0.365792 -0.182899 0.182895 0.004630 siesta: 35 0.457240 -0.091451 0.091446 0.004630 siesta: 36 0.548688 -0.000003 -0.000003 0.004630 siesta: 37 -0.457241 0.091450 0.091450 0.009259 siesta: 38 -0.365793 0.182898 0.000001 0.009259 siesta: 39 -0.274345 0.274346 -0.091448 0.009259 siesta: 40 -0.182897 0.365794 -0.182897 0.009259 siesta: 41 -0.091449 0.457242 -0.274347 0.009259 siesta: 42 -0.000001 0.548690 -0.365796 0.009259 siesta: 43 -0.365793 0.000001 0.182899 0.009259 siesta: 44 -0.274345 0.091449 0.091449 0.009259 siesta: 45 -0.182897 0.182897 0.000000 0.009259 siesta: 46 -0.091449 0.274345 -0.091449 0.009259 siesta: 47 -0.000001 0.365793 -0.182899 0.009259 siesta: 48 0.091447 0.457241 -0.274348 0.009259 siesta: 49 -0.274345 -0.091448 0.274347 0.009259 siesta: 50 -0.182897 0.000000 0.182897 0.009259 siesta: 51 -0.091449 0.091448 0.091448 0.009259 siesta: 52 -0.000001 0.182896 -0.000001 0.009259 siesta: 53 0.091447 0.274344 -0.091450 0.009259 siesta: 54 0.182895 0.365792 -0.182900 0.009259 siesta: 55 -0.182897 -0.182897 0.365795 0.009259 siesta: 56 -0.091449 -0.091449 0.274346 0.009259 siesta: 57 -0.000001 -0.000001 0.182896 0.009259 siesta: 58 0.091447 0.091447 0.091447 0.009259 siesta: 59 0.182895 0.182895 -0.000002 0.009259 siesta: 60 0.274343 0.274343 -0.091451 0.009259 siesta: 61 -0.091449 -0.274346 0.457243 0.009259 siesta: 62 -0.000001 -0.182898 0.365794 0.009259 siesta: 63 0.091447 -0.091450 0.274344 0.009259 siesta: 64 0.182895 -0.000002 0.182895 0.009259 siesta: 65 0.274343 0.091446 0.091446 0.009259 siesta: 66 0.365791 0.182894 -0.000003 0.009259 siesta: 67 -0.000001 -0.365795 0.548691 0.009259 siesta: 68 0.091447 -0.274347 0.457242 0.009259 siesta: 69 0.182895 -0.182899 0.365793 0.009259 siesta: 70 0.274343 -0.091451 0.274343 0.009259 siesta: 71 0.365791 -0.000003 0.182894 0.009259 siesta: 72 0.457239 0.091445 0.091445 0.009259 siesta: 73 -0.548691 0.182898 0.182899 0.009259 siesta: 74 -0.457243 0.274346 0.091449 0.009259 siesta: 75 -0.365795 0.365794 0.000000 0.009259 siesta: 76 -0.274346 0.457242 -0.091449 0.009259 siesta: 77 -0.182898 0.548690 -0.182899 0.009259 siesta: 78 -0.091450 0.640138 -0.274348 0.009259 siesta: 79 -0.457243 0.091449 0.274347 0.009259 siesta: 80 -0.365795 0.182897 0.182897 0.009259 siesta: 81 -0.274346 0.274345 0.091448 0.009259 siesta: 82 -0.182898 0.365793 -0.000001 0.009259 siesta: 83 -0.091450 0.457241 -0.091450 0.009259 siesta: 84 -0.000002 0.548689 -0.182900 0.009259 siesta: 85 -0.365795 0.000000 0.365795 0.009259 siesta: 86 -0.274346 0.091448 0.274346 0.009259 siesta: 87 -0.182898 0.182896 0.182896 0.009259 siesta: 88 -0.091450 0.274344 0.091447 0.009259 siesta: 89 -0.000002 0.365792 -0.000002 0.009259 siesta: 90 0.091446 0.457240 -0.091451 0.009259 siesta: 91 -0.274346 -0.091449 0.457243 0.009259 siesta: 92 -0.182898 -0.000001 0.365794 0.009259 siesta: 93 -0.091450 0.091447 0.274344 0.009259 siesta: 94 -0.000002 0.182895 0.182895 0.009259 siesta: 95 0.091446 0.274343 0.091446 0.009259 siesta: 96 0.182894 0.365791 -0.000003 0.009259 siesta: 97 -0.182898 -0.182898 0.548691 0.009259 siesta: 98 -0.091450 -0.091450 0.457242 0.009259 siesta: 99 -0.000002 -0.000002 0.365793 0.009259 siesta: 100 0.091446 0.091446 0.274343 0.009259 siesta: 101 0.182894 0.182894 0.182894 0.009259 siesta: 102 0.274342 0.274342 0.091445 0.009259 siesta: 103 -0.091450 -0.274347 0.640139 0.009259 siesta: 104 -0.000002 -0.182899 0.548690 0.009259 siesta: 105 0.091446 -0.091451 0.457241 0.009259 siesta: 106 0.182894 -0.000003 0.365791 0.009259 siesta: 107 0.274342 0.091445 0.274342 0.009259 siesta: 108 0.365790 0.182893 0.182893 0.009259 siesta: 109 -0.640140 0.274346 0.274347 0.004630 siesta: 110 -0.548692 0.365794 0.182897 0.004630 siesta: 111 -0.457244 0.457242 0.091448 0.004630 siesta: 112 -0.365796 0.548690 -0.000001 0.004630 siesta: 113 -0.274348 0.640138 -0.091450 0.004630 siesta: 114 -0.182900 0.731586 -0.182900 0.004630 siesta: 115 -0.548692 0.182897 0.365795 0.004630 siesta: 116 -0.457244 0.274345 0.274346 0.004630 siesta: 117 -0.365796 0.365793 0.182896 0.004630 siesta: 118 -0.274348 0.457241 0.091447 0.004630 siesta: 119 -0.182900 0.548689 -0.000002 0.004630 siesta: 120 -0.091451 0.640137 -0.091451 0.004630 siesta: 121 -0.457244 0.091448 0.457243 0.004630 siesta: 122 -0.365796 0.182896 0.365794 0.004630 siesta: 123 -0.274348 0.274344 0.274344 0.004630 siesta: 124 -0.182900 0.365792 0.182895 0.004630 siesta: 125 -0.091451 0.457240 0.091446 0.004630 siesta: 126 -0.000003 0.548688 -0.000003 0.004630 siesta: 127 -0.365796 -0.000001 0.548691 0.004630 siesta: 128 -0.274348 0.091447 0.457242 0.004630 siesta: 129 -0.182899 0.182895 0.365793 0.004630 siesta: 130 -0.091451 0.274343 0.274343 0.004630 siesta: 131 -0.000003 0.365791 0.182894 0.004630 siesta: 132 0.091445 0.457239 0.091445 0.004630 siesta: 133 -0.274348 -0.091450 0.640139 0.004630 siesta: 134 -0.182899 -0.000002 0.548690 0.004630 siesta: 135 -0.091451 0.091446 0.457241 0.004630 siesta: 136 -0.000003 0.182894 0.365791 0.004630 siesta: 137 0.091445 0.274342 0.274342 0.004630 siesta: 138 0.182893 0.365790 0.182893 0.004630 siesta: 139 -0.182899 -0.182899 0.731587 0.004630 siesta: 140 -0.091451 -0.091451 0.640138 0.004630 siesta: 141 -0.000003 -0.000003 0.548689 0.004630 siesta: 142 0.091445 0.091445 0.457240 0.004630 siesta: 143 0.182893 0.182893 0.365790 0.004630 siesta: 144 0.274341 0.274341 0.274341 0.004630 siesta: k-grid: Number of k-points = 144 siesta: k-grid: Cutoff = 12.855 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 6 0 0 0.000 siesta: k-grid: 0 6 0 0.000 siesta: k-grid: 0 0 6 0.000 superc: Internal auxiliary supercell: 6 x 6 x 6 = 216 superc: Number of atoms, orbitals, and projectors: 432 8424 5400 outcell: Unit cell vectors (Ang): 3.029896 3.029898 0.000037 3.029896 0.000037 3.029893 0.000037 3.029898 3.029893 outcell: Cell vector modules (Ang) : 4.284921 4.284918 4.284919 outcell: Cell angles (23,13,12) (deg): 59.9992 59.9992 59.9992 outcell: Cell volume (Ang**3) : 55.6295 InitMesh: MESH = 36 x 36 x 36 = 46656 InitMesh: Mesh cutoff (required, used) = 250.000 292.622 Ry siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -708.6411 -708.6464 -708.6694 0.0014 -4.3302 siesta: 2 -708.6413 -708.6411 -708.6641 0.0011 -4.3407 siesta: 3 -708.6412 -708.6415 -708.6643 0.0002 -4.3351 siesta: 4 -708.6412 -708.6411 -708.6640 0.0002 -4.3338 siesta: 5 -708.6412 -708.6412 -708.6641 0.0003 -4.3338 siesta: 6 -708.6412 -708.6412 -708.6641 0.0000 -4.3339 siesta: E_KS(eV) = -708.6412 siesta: Atomic forces (eV/Ang): 1 -0.002078 -0.002077 -0.002078 2 0.002108 0.002107 0.002112 ---------------------------------------- Tot 0.000030 0.000029 0.000034 ---------------------------------------- Max 0.002112 Res 0.002093 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.002112 constrained Stress-tensor-Voigt (kbar): 0.24 0.24 0.24 0.00 0.00 0.00 Target enthalpy (eV/cell) -708.6641 siesta: Stress tensor (static) (eV/Ang**3): 0.000150 0.000001 0.000001 0.000001 0.000151 0.000001 0.000001 0.000001 0.000150 siesta: Pressure (static): -0.24100100 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000150 0.000001 0.000001 0.000001 0.000151 0.000001 0.000001 0.000001 0.000150 siesta: Pressure (total): -0.24100100 kBar mulliken: Atomic and Orbital Populations: mulliken: Spin UP Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 6.446 0.163 0.028 0.751 0.902 0.806 0.667 0.806 0.889 0.751 0.065 0.089 0.075 0.050 0.075 0.090 0.065 0.154 0.154 0.154 -0.096 -0.096 -0.096 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.554 1.034 -0.079 0.928 0.928 0.928 -0.061 -0.061 -0.061 mulliken: Qtot = 10.000 mulliken: Spin DOWN Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 0.272 0.083 0.053 0.004 0.000 0.003 0.005 0.003 0.001 0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001 0.136 0.136 0.136 -0.095 -0.095 -0.095 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.728 1.041 -0.079 0.989 0.989 0.989 -0.067 -0.067 -0.067 mulliken: Qtot = 4.000 cgvc: Finished line minimization 4. Mean atomic displacement = 0.0015 * Maximum dynamic memory allocated = 63 MB siesta: ============================== Begin CG move = 9 ============================== siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 -0.365834 0.000002 0.000002 0.004630 siesta: 2 -0.274376 0.091460 -0.091458 0.004630 siesta: 3 -0.182917 0.182919 -0.182917 0.004630 siesta: 4 -0.091459 0.274377 -0.274377 0.004630 siesta: 5 0.000000 0.365836 -0.365837 0.004630 siesta: 6 0.091459 0.457294 -0.457296 0.004630 siesta: 7 -0.274376 -0.091458 0.091461 0.004630 siesta: 8 -0.182917 0.000001 0.000001 0.004630 siesta: 9 -0.091459 0.091459 -0.091459 0.004630 siesta: 10 0.000000 0.182918 -0.182918 0.004630 siesta: 11 0.091459 0.274376 -0.274378 0.004630 siesta: 12 0.182917 0.365835 -0.365837 0.004630 siesta: 13 -0.182917 -0.182917 0.182919 0.004630 siesta: 14 -0.091459 -0.091459 0.091460 0.004630 siesta: 15 0.000000 0.000000 0.000000 0.004630 siesta: 16 0.091459 0.091459 -0.091460 0.004630 siesta: 17 0.182917 0.182917 -0.182919 0.004630 siesta: 18 0.274376 0.274376 -0.274379 0.004630 siesta: 19 -0.091459 -0.274376 0.274378 0.004630 siesta: 20 0.000000 -0.182918 0.182918 0.004630 siesta: 21 0.091459 -0.091459 0.091459 0.004630 siesta: 22 0.182917 -0.000001 -0.000001 0.004630 siesta: 23 0.274376 0.091458 -0.091461 0.004630 siesta: 24 0.365834 0.182916 -0.182920 0.004630 siesta: 25 0.000000 -0.365836 0.365837 0.004630 siesta: 26 0.091459 -0.274377 0.274377 0.004630 siesta: 27 0.182917 -0.182919 0.182917 0.004630 siesta: 28 0.274376 -0.091460 0.091458 0.004630 siesta: 29 0.365834 -0.000002 -0.000002 0.004630 siesta: 30 0.457293 0.091457 -0.091462 0.004630 siesta: 31 0.091459 -0.457295 0.457295 0.004630 siesta: 32 0.182917 -0.365837 0.365836 0.004630 siesta: 33 0.274376 -0.274378 0.274376 0.004630 siesta: 34 0.365834 -0.182920 0.182916 0.004630 siesta: 35 0.457293 -0.091461 0.091457 0.004630 siesta: 36 0.548751 -0.000003 -0.000003 0.004630 siesta: 37 -0.457294 0.091460 0.091461 0.009259 siesta: 38 -0.365835 0.182919 0.000001 0.009259 siesta: 39 -0.274377 0.274377 -0.091459 0.009259 siesta: 40 -0.182918 0.365836 -0.182918 0.009259 siesta: 41 -0.091460 0.457294 -0.274378 0.009259 siesta: 42 -0.000001 0.548753 -0.365837 0.009259 siesta: 43 -0.365835 0.000001 0.182919 0.009259 siesta: 44 -0.274377 0.091459 0.091460 0.009259 siesta: 45 -0.182918 0.182918 0.000000 0.009259 siesta: 46 -0.091460 0.274376 -0.091460 0.009259 siesta: 47 -0.000001 0.365835 -0.182919 0.009259 siesta: 48 0.091458 0.457294 -0.274379 0.009259 siesta: 49 -0.274377 -0.091458 0.274378 0.009259 siesta: 50 -0.182918 0.000000 0.182918 0.009259 siesta: 51 -0.091460 0.091459 0.091459 0.009259 siesta: 52 -0.000001 0.182917 -0.000001 0.009259 siesta: 53 0.091458 0.274376 -0.091461 0.009259 siesta: 54 0.182916 0.365834 -0.182920 0.009259 siesta: 55 -0.182918 -0.182918 0.365837 0.009259 siesta: 56 -0.091460 -0.091459 0.274377 0.009259 siesta: 57 -0.000001 -0.000001 0.182917 0.009259 siesta: 58 0.091458 0.091458 0.091458 0.009259 siesta: 59 0.182916 0.182916 -0.000002 0.009259 siesta: 60 0.274375 0.274375 -0.091462 0.009259 siesta: 61 -0.091460 -0.274377 0.457295 0.009259 siesta: 62 -0.000001 -0.182919 0.365836 0.009259 siesta: 63 0.091458 -0.091460 0.274376 0.009259 siesta: 64 0.182916 -0.000002 0.182916 0.009259 siesta: 65 0.274375 0.091457 0.091457 0.009259 siesta: 66 0.365833 0.182915 -0.000003 0.009259 siesta: 67 -0.000001 -0.365837 0.548754 0.009259 siesta: 68 0.091458 -0.274378 0.457294 0.009259 siesta: 69 0.182916 -0.182920 0.365835 0.009259 siesta: 70 0.274375 -0.091461 0.274375 0.009259 siesta: 71 0.365833 -0.000003 0.182915 0.009259 siesta: 72 0.457292 0.091456 0.091456 0.009259 siesta: 73 -0.548753 0.182919 0.182919 0.009259 siesta: 74 -0.457295 0.274377 0.091460 0.009259 siesta: 75 -0.365836 0.365836 0.000000 0.009259 siesta: 76 -0.274378 0.457294 -0.091460 0.009259 siesta: 77 -0.182919 0.548753 -0.182919 0.009259 siesta: 78 -0.091461 0.640211 -0.274379 0.009259 siesta: 79 -0.457295 0.091460 0.274378 0.009259 siesta: 80 -0.365836 0.182918 0.182918 0.009259 siesta: 81 -0.274378 0.274377 0.091459 0.009259 siesta: 82 -0.182919 0.365835 -0.000001 0.009259 siesta: 83 -0.091461 0.457294 -0.091461 0.009259 siesta: 84 -0.000002 0.548752 -0.182920 0.009259 siesta: 85 -0.365836 0.000000 0.365837 0.009259 siesta: 86 -0.274378 0.091459 0.274377 0.009259 siesta: 87 -0.182919 0.182917 0.182917 0.009259 siesta: 88 -0.091461 0.274376 0.091458 0.009259 siesta: 89 -0.000002 0.365834 -0.000002 0.009259 siesta: 90 0.091457 0.457293 -0.091462 0.009259 siesta: 91 -0.274378 -0.091459 0.457295 0.009259 siesta: 92 -0.182919 -0.000001 0.365836 0.009259 siesta: 93 -0.091460 0.091458 0.274376 0.009259 siesta: 94 -0.000002 0.182916 0.182916 0.009259 siesta: 95 0.091457 0.274375 0.091457 0.009259 siesta: 96 0.182915 0.365833 -0.000003 0.009259 siesta: 97 -0.182919 -0.182919 0.548754 0.009259 siesta: 98 -0.091460 -0.091460 0.457294 0.009259 siesta: 99 -0.000002 -0.000002 0.365835 0.009259 siesta: 100 0.091457 0.091457 0.274375 0.009259 siesta: 101 0.182915 0.182915 0.182915 0.009259 siesta: 102 0.274374 0.274374 0.091456 0.009259 siesta: 103 -0.091460 -0.274378 0.640212 0.009259 siesta: 104 -0.000002 -0.182920 0.548753 0.009259 siesta: 105 0.091457 -0.091461 0.457293 0.009259 siesta: 106 0.182915 -0.000003 0.365834 0.009259 siesta: 107 0.274374 0.091456 0.274374 0.009259 siesta: 108 0.365832 0.182914 0.182914 0.009259 siesta: 109 -0.640213 0.274377 0.274378 0.004630 siesta: 110 -0.548754 0.365836 0.182918 0.004630 siesta: 111 -0.457296 0.457295 0.091459 0.004630 siesta: 112 -0.365837 0.548753 -0.000001 0.004630 siesta: 113 -0.274379 0.640212 -0.091461 0.004630 siesta: 114 -0.182920 0.731670 -0.182920 0.004630 siesta: 115 -0.548754 0.182918 0.365837 0.004630 siesta: 116 -0.457296 0.274377 0.274377 0.004630 siesta: 117 -0.365837 0.365835 0.182917 0.004630 siesta: 118 -0.274379 0.457294 0.091458 0.004630 siesta: 119 -0.182920 0.548752 -0.000002 0.004630 siesta: 120 -0.091461 0.640211 -0.091462 0.004630 siesta: 121 -0.457296 0.091459 0.457295 0.004630 siesta: 122 -0.365837 0.182917 0.365836 0.004630 siesta: 123 -0.274379 0.274376 0.274376 0.004630 siesta: 124 -0.182920 0.365834 0.182916 0.004630 siesta: 125 -0.091461 0.457293 0.091457 0.004630 siesta: 126 -0.000003 0.548751 -0.000003 0.004630 siesta: 127 -0.365837 -0.000001 0.548754 0.004630 siesta: 128 -0.274379 0.091458 0.457294 0.004630 siesta: 129 -0.182920 0.182916 0.365835 0.004630 siesta: 130 -0.091461 0.274375 0.274375 0.004630 siesta: 131 -0.000003 0.365833 0.182915 0.004630 siesta: 132 0.091456 0.457292 0.091456 0.004630 siesta: 133 -0.274379 -0.091460 0.640212 0.004630 siesta: 134 -0.182920 -0.000002 0.548753 0.004630 siesta: 135 -0.091461 0.091457 0.457293 0.004630 siesta: 136 -0.000003 0.182915 0.365834 0.004630 siesta: 137 0.091456 0.274374 0.274374 0.004630 siesta: 138 0.182914 0.365832 0.182914 0.004630 siesta: 139 -0.182920 -0.182920 0.731671 0.004630 siesta: 140 -0.091461 -0.091461 0.640212 0.004630 siesta: 141 -0.000003 -0.000003 0.548752 0.004630 siesta: 142 0.091456 0.091456 0.457292 0.004630 siesta: 143 0.182914 0.182914 0.365833 0.004630 siesta: 144 0.274373 0.274373 0.274373 0.004630 siesta: k-grid: Number of k-points = 144 siesta: k-grid: Cutoff = 12.853 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 6 0 0 0.000 siesta: k-grid: 0 6 0 0.000 siesta: k-grid: 0 0 6 0.000 superc: Internal auxiliary supercell: 6 x 6 x 6 = 216 superc: Number of atoms, orbitals, and projectors: 432 8424 5400 outcell: Unit cell vectors (Ang): 3.029545 3.029547 0.000032 3.029545 0.000032 3.029542 0.000032 3.029547 3.029542 outcell: Cell vector modules (Ang) : 4.284425 4.284422 4.284423 outcell: Cell angles (23,13,12) (deg): 59.9993 59.9993 59.9993 outcell: Cell volume (Ang**3) : 55.6103 InitMesh: MESH = 36 x 36 x 36 = 46656 InitMesh: Mesh cutoff (required, used) = 250.000 292.690 Ry siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -708.6412 -708.6420 -708.6649 0.0002 -4.3332 siesta: 2 -708.6412 -708.6412 -708.6641 0.0002 -4.3349 siesta: 3 -708.6412 -708.6413 -708.6642 0.0000 -4.3340 siesta: E_KS(eV) = -708.6412 siesta: Atomic forces (eV/Ang): 1 0.000118 0.000120 0.000123 2 -0.000395 -0.000397 -0.000397 ---------------------------------------- Tot -0.000277 -0.000277 -0.000273 ---------------------------------------- Max 0.000397 Res 0.000293 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.000397 constrained Stress-tensor-Voigt (kbar): 0.22 0.22 0.22 0.00 0.00 0.00 Target enthalpy (eV/cell) -708.6641 siesta: Stress tensor (static) (eV/Ang**3): 0.000139 0.000001 0.000001 0.000001 0.000140 0.000001 0.000001 0.000001 0.000139 siesta: Pressure (static): -0.22332801 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000139 0.000001 0.000001 0.000001 0.000140 0.000001 0.000001 0.000001 0.000139 siesta: Pressure (total): -0.22332801 kBar mulliken: Atomic and Orbital Populations: mulliken: Spin UP Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 6.446 0.163 0.028 0.751 0.902 0.806 0.667 0.806 0.889 0.751 0.065 0.089 0.075 0.050 0.075 0.090 0.065 0.154 0.154 0.154 -0.096 -0.096 -0.096 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.554 1.034 -0.079 0.928 0.928 0.928 -0.061 -0.061 -0.061 mulliken: Qtot = 10.000 mulliken: Spin DOWN Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 0.272 0.083 0.053 0.004 0.000 0.003 0.005 0.003 0.001 0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001 0.136 0.136 0.136 -0.095 -0.095 -0.095 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.728 1.041 -0.079 0.989 0.989 0.989 -0.067 -0.067 -0.067 mulliken: Qtot = 4.000 * Maximum dynamic memory allocated = 63 MB siesta: ============================== Begin CG move = 10 ============================== siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 -0.365902 0.000001 0.000001 0.004630 siesta: 2 -0.274426 0.091477 -0.091475 0.004630 siesta: 3 -0.182951 0.182952 -0.182951 0.004630 siesta: 4 -0.091475 0.274427 -0.274427 0.004630 siesta: 5 0.000000 0.365903 -0.365903 0.004630 siesta: 6 0.091475 0.457378 -0.457379 0.004630 siesta: 7 -0.274426 -0.091475 0.091477 0.004630 siesta: 8 -0.182951 0.000001 0.000001 0.004630 siesta: 9 -0.091475 0.091476 -0.091475 0.004630 siesta: 10 0.000000 0.182951 -0.182952 0.004630 siesta: 11 0.091475 0.274427 -0.274428 0.004630 siesta: 12 0.182951 0.365902 -0.365904 0.004630 siesta: 13 -0.182951 -0.182951 0.182952 0.004630 siesta: 14 -0.091475 -0.091475 0.091476 0.004630 siesta: 15 0.000000 0.000000 0.000000 0.004630 siesta: 16 0.091475 0.091475 -0.091476 0.004630 siesta: 17 0.182951 0.182951 -0.182952 0.004630 siesta: 18 0.274426 0.274426 -0.274428 0.004630 siesta: 19 -0.091475 -0.274427 0.274428 0.004630 siesta: 20 0.000000 -0.182951 0.182952 0.004630 siesta: 21 0.091475 -0.091476 0.091475 0.004630 siesta: 22 0.182951 -0.000001 -0.000001 0.004630 siesta: 23 0.274426 0.091475 -0.091477 0.004630 siesta: 24 0.365902 0.182950 -0.182953 0.004630 siesta: 25 0.000000 -0.365903 0.365903 0.004630 siesta: 26 0.091475 -0.274427 0.274427 0.004630 siesta: 27 0.182951 -0.182952 0.182951 0.004630 siesta: 28 0.274426 -0.091477 0.091475 0.004630 siesta: 29 0.365902 -0.000001 -0.000001 0.004630 siesta: 30 0.457377 0.091474 -0.091478 0.004630 siesta: 31 0.091475 -0.457379 0.457379 0.004630 siesta: 32 0.182951 -0.365903 0.365903 0.004630 siesta: 33 0.274426 -0.274428 0.274426 0.004630 siesta: 34 0.365902 -0.182953 0.182950 0.004630 siesta: 35 0.457377 -0.091477 0.091474 0.004630 siesta: 36 0.548852 -0.000002 -0.000002 0.004630 siesta: 37 -0.457378 0.091477 0.091477 0.009259 siesta: 38 -0.365902 0.182952 0.000001 0.009259 siesta: 39 -0.274427 0.274427 -0.091475 0.009259 siesta: 40 -0.182952 0.365903 -0.182952 0.009259 siesta: 41 -0.091476 0.457378 -0.274428 0.009259 siesta: 42 -0.000001 0.548853 -0.365904 0.009259 siesta: 43 -0.365902 0.000001 0.182952 0.009259 siesta: 44 -0.274427 0.091476 0.091476 0.009259 siesta: 45 -0.182952 0.182951 0.000000 0.009259 siesta: 46 -0.091476 0.274427 -0.091476 0.009259 siesta: 47 -0.000001 0.365902 -0.182952 0.009259 siesta: 48 0.091475 0.457377 -0.274428 0.009259 siesta: 49 -0.274427 -0.091475 0.274428 0.009259 siesta: 50 -0.182951 0.000000 0.182952 0.009259 siesta: 51 -0.091476 0.091475 0.091475 0.009259 siesta: 52 -0.000001 0.182951 -0.000001 0.009259 siesta: 53 0.091475 0.274426 -0.091477 0.009259 siesta: 54 0.182950 0.365901 -0.182953 0.009259 siesta: 55 -0.182951 -0.182951 0.365903 0.009259 siesta: 56 -0.091476 -0.091476 0.274427 0.009259 siesta: 57 -0.000001 -0.000001 0.182951 0.009259 siesta: 58 0.091475 0.091475 0.091475 0.009259 siesta: 59 0.182950 0.182950 -0.000001 0.009259 siesta: 60 0.274425 0.274425 -0.091478 0.009259 siesta: 61 -0.091476 -0.274427 0.457379 0.009259 siesta: 62 -0.000001 -0.182952 0.365903 0.009259 siesta: 63 0.091475 -0.091477 0.274426 0.009259 siesta: 64 0.182950 -0.000001 0.182950 0.009259 siesta: 65 0.274425 0.091474 0.091474 0.009259 siesta: 66 0.365901 0.182949 -0.000002 0.009259 siesta: 67 -0.000001 -0.365903 0.548854 0.009259 siesta: 68 0.091475 -0.274428 0.457378 0.009259 siesta: 69 0.182950 -0.182953 0.365902 0.009259 siesta: 70 0.274426 -0.091477 0.274426 0.009259 siesta: 71 0.365901 -0.000002 0.182950 0.009259 siesta: 72 0.457376 0.091473 0.091473 0.009259 siesta: 73 -0.548854 0.182952 0.182952 0.009259 siesta: 74 -0.457378 0.274427 0.091476 0.009259 siesta: 75 -0.365903 0.365903 0.000000 0.009259 siesta: 76 -0.274428 0.457378 -0.091476 0.009259 siesta: 77 -0.182952 0.548853 -0.182952 0.009259 siesta: 78 -0.091477 0.640329 -0.274428 0.009259 siesta: 79 -0.457378 0.091476 0.274428 0.009259 siesta: 80 -0.365903 0.182951 0.182952 0.009259 siesta: 81 -0.274428 0.274427 0.091475 0.009259 siesta: 82 -0.182952 0.365902 -0.000001 0.009259 siesta: 83 -0.091477 0.457377 -0.091477 0.009259 siesta: 84 -0.000001 0.548853 -0.182953 0.009259 siesta: 85 -0.365903 0.000000 0.365903 0.009259 siesta: 86 -0.274428 0.091475 0.274427 0.009259 siesta: 87 -0.182952 0.182951 0.182951 0.009259 siesta: 88 -0.091477 0.274426 0.091475 0.009259 siesta: 89 -0.000001 0.365901 -0.000001 0.009259 siesta: 90 0.091474 0.457377 -0.091478 0.009259 siesta: 91 -0.274428 -0.091476 0.457379 0.009259 siesta: 92 -0.182952 -0.000001 0.365903 0.009259 siesta: 93 -0.091477 0.091475 0.274426 0.009259 siesta: 94 -0.000001 0.182950 0.182950 0.009259 siesta: 95 0.091474 0.274425 0.091474 0.009259 siesta: 96 0.182949 0.365901 -0.000002 0.009259 siesta: 97 -0.182952 -0.182952 0.548854 0.009259 siesta: 98 -0.091477 -0.091477 0.457378 0.009259 siesta: 99 -0.000001 -0.000001 0.365902 0.009259 siesta: 100 0.091474 0.091474 0.274426 0.009259 siesta: 101 0.182949 0.182949 0.182950 0.009259 siesta: 102 0.274425 0.274425 0.091473 0.009259 siesta: 103 -0.091477 -0.274428 0.640330 0.009259 siesta: 104 -0.000001 -0.182953 0.548853 0.009259 siesta: 105 0.091474 -0.091477 0.457377 0.009259 siesta: 106 0.182949 -0.000002 0.365901 0.009259 siesta: 107 0.274425 0.091473 0.274425 0.009259 siesta: 108 0.365900 0.182949 0.182949 0.009259 siesta: 109 -0.640330 0.274427 0.274428 0.004630 siesta: 110 -0.548855 0.365903 0.182952 0.004630 siesta: 111 -0.457379 0.457378 0.091475 0.004630 siesta: 112 -0.365904 0.548853 -0.000001 0.004630 siesta: 113 -0.274428 0.640329 -0.091477 0.004630 siesta: 114 -0.182953 0.731804 -0.182953 0.004630 siesta: 115 -0.548854 0.182951 0.365903 0.004630 siesta: 116 -0.457379 0.274427 0.274427 0.004630 siesta: 117 -0.365904 0.365902 0.182951 0.004630 siesta: 118 -0.274428 0.457377 0.091475 0.004630 siesta: 119 -0.182953 0.548853 -0.000001 0.004630 siesta: 120 -0.091478 0.640328 -0.091478 0.004630 siesta: 121 -0.457379 0.091475 0.457379 0.004630 siesta: 122 -0.365904 0.182951 0.365903 0.004630 siesta: 123 -0.274428 0.274426 0.274426 0.004630 siesta: 124 -0.182953 0.365901 0.182950 0.004630 siesta: 125 -0.091478 0.457377 0.091474 0.004630 siesta: 126 -0.000002 0.548852 -0.000002 0.004630 siesta: 127 -0.365904 -0.000001 0.548854 0.004630 siesta: 128 -0.274428 0.091475 0.457378 0.004630 siesta: 129 -0.182953 0.182950 0.365902 0.004630 siesta: 130 -0.091478 0.274425 0.274426 0.004630 siesta: 131 -0.000002 0.365901 0.182950 0.004630 siesta: 132 0.091473 0.457376 0.091473 0.004630 siesta: 133 -0.274428 -0.091477 0.640330 0.004630 siesta: 134 -0.182953 -0.000001 0.548853 0.004630 siesta: 135 -0.091477 0.091474 0.457377 0.004630 siesta: 136 -0.000002 0.182949 0.365901 0.004630 siesta: 137 0.091473 0.274425 0.274425 0.004630 siesta: 138 0.182949 0.365900 0.182949 0.004630 siesta: 139 -0.182953 -0.182953 0.731805 0.004630 siesta: 140 -0.091477 -0.091477 0.640329 0.004630 siesta: 141 -0.000002 -0.000002 0.548853 0.004630 siesta: 142 0.091473 0.091473 0.457377 0.004630 siesta: 143 0.182949 0.182949 0.365900 0.004630 siesta: 144 0.274424 0.274424 0.274424 0.004630 siesta: k-grid: Number of k-points = 144 siesta: k-grid: Cutoff = 12.851 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 6 0 0 0.000 siesta: k-grid: 0 6 0 0.000 siesta: k-grid: 0 0 6 0.000 superc: Internal auxiliary supercell: 6 x 6 x 6 = 216 superc: Number of atoms, orbitals, and projectors: 432 8424 5400 outcell: Unit cell vectors (Ang): 3.028984 3.028986 0.000023 3.028984 0.000023 3.028981 0.000023 3.028986 3.028981 outcell: Cell vector modules (Ang) : 4.283632 4.283628 4.283630 outcell: Cell angles (23,13,12) (deg): 59.9995 59.9995 59.9995 outcell: Cell volume (Ang**3) : 55.5797 InitMesh: MESH = 36 x 36 x 36 = 46656 InitMesh: Mesh cutoff (required, used) = 250.000 292.800 Ry siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -708.6412 -708.6425 -708.6654 0.0003 -4.3327 siesta: 2 -708.6412 -708.6412 -708.6641 0.0003 -4.3355 siesta: 3 -708.6412 -708.6414 -708.6643 0.0001 -4.3340 siesta: E_KS(eV) = -708.6412 siesta: Atomic forces (eV/Ang): 1 0.016433 0.016436 0.016446 2 -0.005019 -0.005024 -0.005028 ---------------------------------------- Tot 0.011413 0.011412 0.011418 ---------------------------------------- Max 0.016446 Res 0.012154 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.016446 constrained Stress-tensor-Voigt (kbar): -1.35 -1.35 -1.35 0.04 0.04 0.04 Target enthalpy (eV/cell) -708.6641 siesta: Stress tensor (static) (eV/Ang**3): -0.000845 0.000028 0.000027 0.000028 -0.000844 0.000027 0.000027 0.000027 -0.000845 siesta: Pressure (static): 1.35354647 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.000845 0.000028 0.000027 0.000028 -0.000844 0.000027 0.000027 0.000027 -0.000845 siesta: Pressure (total): 1.35354647 kBar mulliken: Atomic and Orbital Populations: mulliken: Spin UP Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 6.446 0.162 0.028 0.751 0.902 0.806 0.668 0.806 0.889 0.751 0.065 0.089 0.075 0.050 0.075 0.090 0.065 0.154 0.154 0.154 -0.096 -0.096 -0.096 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.554 1.034 -0.079 0.928 0.928 0.928 -0.061 -0.061 -0.061 mulliken: Qtot = 10.000 mulliken: Spin DOWN Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 0.272 0.082 0.053 0.004 0.000 0.003 0.005 0.003 0.001 0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001 0.136 0.136 0.136 -0.096 -0.096 -0.096 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.728 1.041 -0.079 0.989 0.989 0.989 -0.067 -0.067 -0.067 mulliken: Qtot = 4.000 * Maximum dynamic memory allocated = 63 MB siesta: ============================== Begin CG move = 11 ============================== siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 -0.365838 0.000002 0.000002 0.004630 siesta: 2 -0.274379 0.091461 -0.091459 0.004630 siesta: 3 -0.182919 0.182921 -0.182919 0.004630 siesta: 4 -0.091460 0.274380 -0.274380 0.004630 siesta: 5 0.000000 0.365840 -0.365840 0.004630 siesta: 6 0.091459 0.457299 -0.457301 0.004630 siesta: 7 -0.274379 -0.091459 0.091461 0.004630 siesta: 8 -0.182919 0.000001 0.000001 0.004630 siesta: 9 -0.091460 0.091460 -0.091460 0.004630 siesta: 10 0.000000 0.182920 -0.182920 0.004630 siesta: 11 0.091460 0.274379 -0.274381 0.004630 siesta: 12 0.182919 0.365839 -0.365841 0.004630 siesta: 13 -0.182919 -0.182919 0.182921 0.004630 siesta: 14 -0.091460 -0.091459 0.091461 0.004630 siesta: 15 0.000000 0.000000 0.000000 0.004630 siesta: 16 0.091460 0.091459 -0.091461 0.004630 siesta: 17 0.182919 0.182919 -0.182921 0.004630 siesta: 18 0.274379 0.274378 -0.274382 0.004630 siesta: 19 -0.091460 -0.274379 0.274381 0.004630 siesta: 20 0.000000 -0.182920 0.182920 0.004630 siesta: 21 0.091460 -0.091460 0.091460 0.004630 siesta: 22 0.182919 -0.000001 -0.000001 0.004630 siesta: 23 0.274379 0.091459 -0.091461 0.004630 siesta: 24 0.365838 0.182918 -0.182922 0.004630 siesta: 25 0.000000 -0.365840 0.365840 0.004630 siesta: 26 0.091460 -0.274380 0.274380 0.004630 siesta: 27 0.182919 -0.182921 0.182919 0.004630 siesta: 28 0.274379 -0.091461 0.091459 0.004630 siesta: 29 0.365838 -0.000002 -0.000002 0.004630 siesta: 30 0.457298 0.091458 -0.091462 0.004630 siesta: 31 0.091460 -0.457300 0.457300 0.004630 siesta: 32 0.182919 -0.365841 0.365839 0.004630 siesta: 33 0.274379 -0.274381 0.274379 0.004630 siesta: 34 0.365838 -0.182922 0.182918 0.004630 siesta: 35 0.457298 -0.091462 0.091458 0.004630 siesta: 36 0.548757 -0.000003 -0.000003 0.004630 siesta: 37 -0.457299 0.091461 0.091461 0.009259 siesta: 38 -0.365839 0.182921 0.000001 0.009259 siesta: 39 -0.274380 0.274380 -0.091460 0.009259 siesta: 40 -0.182920 0.365840 -0.182920 0.009259 siesta: 41 -0.091461 0.457299 -0.274381 0.009259 siesta: 42 -0.000001 0.548759 -0.365841 0.009259 siesta: 43 -0.365839 0.000001 0.182921 0.009259 siesta: 44 -0.274380 0.091460 0.091461 0.009259 siesta: 45 -0.182920 0.182920 0.000000 0.009259 siesta: 46 -0.091460 0.274379 -0.091461 0.009259 siesta: 47 -0.000001 0.365839 -0.182921 0.009259 siesta: 48 0.091459 0.457298 -0.274382 0.009259 siesta: 49 -0.274380 -0.091459 0.274381 0.009259 siesta: 50 -0.182920 0.000000 0.182920 0.009259 siesta: 51 -0.091460 0.091459 0.091460 0.009259 siesta: 52 -0.000001 0.182919 -0.000001 0.009259 siesta: 53 0.091459 0.274378 -0.091461 0.009259 siesta: 54 0.182918 0.365838 -0.182922 0.009259 siesta: 55 -0.182920 -0.182920 0.365840 0.009259 siesta: 56 -0.091460 -0.091460 0.274380 0.009259 siesta: 57 -0.000001 -0.000001 0.182919 0.009259 siesta: 58 0.091459 0.091459 0.091459 0.009259 siesta: 59 0.182918 0.182918 -0.000002 0.009259 siesta: 60 0.274378 0.274377 -0.091462 0.009259 siesta: 61 -0.091460 -0.274380 0.457300 0.009259 siesta: 62 -0.000001 -0.182921 0.365839 0.009259 siesta: 63 0.091459 -0.091461 0.274379 0.009259 siesta: 64 0.182918 -0.000002 0.182918 0.009259 siesta: 65 0.274378 0.091458 0.091458 0.009259 siesta: 66 0.365837 0.182917 -0.000003 0.009259 siesta: 67 -0.000001 -0.365841 0.548759 0.009259 siesta: 68 0.091459 -0.274381 0.457299 0.009259 siesta: 69 0.182918 -0.182922 0.365838 0.009259 siesta: 70 0.274378 -0.091462 0.274378 0.009259 siesta: 71 0.365837 -0.000003 0.182917 0.009259 siesta: 72 0.457297 0.091457 0.091457 0.009259 siesta: 73 -0.548759 0.182921 0.182921 0.009259 siesta: 74 -0.457300 0.274380 0.091461 0.009259 siesta: 75 -0.365840 0.365840 0.000000 0.009259 siesta: 76 -0.274381 0.457299 -0.091461 0.009259 siesta: 77 -0.182921 0.548759 -0.182921 0.009259 siesta: 78 -0.091461 0.640218 -0.274382 0.009259 siesta: 79 -0.457300 0.091460 0.274381 0.009259 siesta: 80 -0.365840 0.182920 0.182920 0.009259 siesta: 81 -0.274380 0.274379 0.091460 0.009259 siesta: 82 -0.182921 0.365839 -0.000001 0.009259 siesta: 83 -0.091461 0.457298 -0.091461 0.009259 siesta: 84 -0.000002 0.548758 -0.182922 0.009259 siesta: 85 -0.365840 0.000000 0.365840 0.009259 siesta: 86 -0.274380 0.091459 0.274380 0.009259 siesta: 87 -0.182921 0.182919 0.182919 0.009259 siesta: 88 -0.091461 0.274378 0.091459 0.009259 siesta: 89 -0.000002 0.365838 -0.000002 0.009259 siesta: 90 0.091458 0.457297 -0.091462 0.009259 siesta: 91 -0.274380 -0.091460 0.457300 0.009259 siesta: 92 -0.182921 -0.000001 0.365839 0.009259 siesta: 93 -0.091461 0.091459 0.274379 0.009259 siesta: 94 -0.000002 0.182918 0.182918 0.009259 siesta: 95 0.091458 0.274377 0.091458 0.009259 siesta: 96 0.182917 0.365837 -0.000003 0.009259 siesta: 97 -0.182921 -0.182921 0.548759 0.009259 siesta: 98 -0.091461 -0.091461 0.457299 0.009259 siesta: 99 -0.000002 -0.000002 0.365838 0.009259 siesta: 100 0.091458 0.091458 0.274378 0.009259 siesta: 101 0.182917 0.182917 0.182917 0.009259 siesta: 102 0.274377 0.274376 0.091457 0.009259 siesta: 103 -0.091461 -0.274381 0.640219 0.009259 siesta: 104 -0.000002 -0.182922 0.548759 0.009259 siesta: 105 0.091458 -0.091462 0.457298 0.009259 siesta: 106 0.182917 -0.000003 0.365837 0.009259 siesta: 107 0.274377 0.091457 0.274377 0.009259 siesta: 108 0.365836 0.182916 0.182916 0.009259 siesta: 109 -0.640220 0.274380 0.274381 0.004630 siesta: 110 -0.548760 0.365840 0.182920 0.004630 siesta: 111 -0.457301 0.457299 0.091460 0.004630 siesta: 112 -0.365841 0.548759 -0.000001 0.004630 siesta: 113 -0.274381 0.640218 -0.091461 0.004630 siesta: 114 -0.182922 0.731678 -0.182922 0.004630 siesta: 115 -0.548760 0.182920 0.365840 0.004630 siesta: 116 -0.457300 0.274379 0.274380 0.004630 siesta: 117 -0.365841 0.365839 0.182919 0.004630 siesta: 118 -0.274381 0.457298 0.091459 0.004630 siesta: 119 -0.182922 0.548758 -0.000002 0.004630 siesta: 120 -0.091462 0.640217 -0.091462 0.004630 siesta: 121 -0.457300 0.091460 0.457300 0.004630 siesta: 122 -0.365841 0.182919 0.365839 0.004630 siesta: 123 -0.274381 0.274378 0.274379 0.004630 siesta: 124 -0.182922 0.365838 0.182918 0.004630 siesta: 125 -0.091462 0.457297 0.091458 0.004630 siesta: 126 -0.000003 0.548757 -0.000003 0.004630 siesta: 127 -0.365841 -0.000001 0.548759 0.004630 siesta: 128 -0.274381 0.091459 0.457299 0.004630 siesta: 129 -0.182922 0.182918 0.365838 0.004630 siesta: 130 -0.091462 0.274377 0.274378 0.004630 siesta: 131 -0.000003 0.365837 0.182917 0.004630 siesta: 132 0.091457 0.457296 0.091457 0.004630 siesta: 133 -0.274381 -0.091461 0.640219 0.004630 siesta: 134 -0.182922 -0.000002 0.548759 0.004630 siesta: 135 -0.091462 0.091458 0.457298 0.004630 siesta: 136 -0.000003 0.182917 0.365837 0.004630 siesta: 137 0.091457 0.274377 0.274377 0.004630 siesta: 138 0.182916 0.365836 0.182916 0.004630 siesta: 139 -0.182922 -0.182922 0.731679 0.004630 siesta: 140 -0.091462 -0.091462 0.640218 0.004630 siesta: 141 -0.000003 -0.000003 0.548758 0.004630 siesta: 142 0.091457 0.091457 0.457297 0.004630 siesta: 143 0.182916 0.182916 0.365837 0.004630 siesta: 144 0.274376 0.274376 0.274376 0.004630 siesta: k-grid: Number of k-points = 144 siesta: k-grid: Cutoff = 12.853 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 6 0 0 0.000 siesta: k-grid: 0 6 0 0.000 siesta: k-grid: 0 0 6 0.000 superc: Internal auxiliary supercell: 6 x 6 x 6 = 216 superc: Number of atoms, orbitals, and projectors: 432 8424 5400 outcell: Unit cell vectors (Ang): 3.029513 3.029516 0.000031 3.029513 0.000031 3.029511 0.000031 3.029515 3.029511 outcell: Cell vector modules (Ang) : 4.284380 4.284377 4.284378 outcell: Cell angles (23,13,12) (deg): 59.9994 59.9993 59.9993 outcell: Cell volume (Ang**3) : 55.6086 InitMesh: MESH = 36 x 36 x 36 = 46656 InitMesh: Mesh cutoff (required, used) = 250.000 292.697 Ry siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -708.6412 -708.6399 -708.6628 0.0003 -4.3347 siesta: 2 -708.6412 -708.6412 -708.6641 0.0003 -4.3321 siesta: 3 -708.6412 -708.6410 -708.6639 0.0001 -4.3336 siesta: 4 -708.6412 -708.6412 -708.6641 0.0002 -4.3338 siesta: 5 -708.6412 -708.6412 -708.6641 0.0001 -4.3338 siesta: E_KS(eV) = -708.6412 siesta: Atomic forces (eV/Ang): 1 0.000304 0.000306 0.000308 2 -0.000588 -0.000591 -0.000593 ---------------------------------------- Tot -0.000285 -0.000285 -0.000285 ---------------------------------------- Max 0.000593 Res 0.000470 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.000593 constrained Stress-tensor-Voigt (kbar): 0.23 0.23 0.23 0.00 0.00 0.00 Target enthalpy (eV/cell) -708.6641 siesta: Stress tensor (static) (eV/Ang**3): 0.000144 0.000001 0.000001 0.000001 0.000144 0.000001 0.000001 0.000001 0.000145 siesta: Pressure (static): -0.23090027 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000144 0.000001 0.000001 0.000001 0.000144 0.000001 0.000001 0.000001 0.000145 siesta: Pressure (total): -0.23090027 kBar mulliken: Atomic and Orbital Populations: mulliken: Spin UP Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 6.446 0.163 0.028 0.751 0.902 0.806 0.667 0.806 0.889 0.751 0.065 0.089 0.075 0.050 0.075 0.090 0.065 0.154 0.154 0.154 -0.096 -0.096 -0.096 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.554 1.034 -0.079 0.928 0.928 0.928 -0.061 -0.061 -0.061 mulliken: Qtot = 10.000 mulliken: Spin DOWN Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 0.272 0.082 0.053 0.004 0.000 0.003 0.005 0.003 0.001 0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001 0.136 0.136 0.136 -0.095 -0.095 -0.095 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.728 1.041 -0.079 0.989 0.989 0.989 -0.067 -0.067 -0.067 mulliken: Qtot = 4.000 cgvc: Finished line minimization 5. Mean atomic displacement = 0.0017 * Maximum dynamic memory allocated = 63 MB siesta: ============================== Begin CG move = 12 ============================== siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 -0.365889 0.000002 0.000001 0.004630 siesta: 2 -0.274416 0.091474 -0.091472 0.004630 siesta: 3 -0.182944 0.182946 -0.182945 0.004630 siesta: 4 -0.091472 0.274418 -0.274417 0.004630 siesta: 5 0.000000 0.365890 -0.365890 0.004630 siesta: 6 0.091472 0.457362 -0.457363 0.004630 siesta: 7 -0.274416 -0.091471 0.091474 0.004630 siesta: 8 -0.182944 0.000001 0.000001 0.004630 siesta: 9 -0.091472 0.091473 -0.091472 0.004630 siesta: 10 0.000000 0.182945 -0.182945 0.004630 siesta: 11 0.091472 0.274417 -0.274418 0.004630 siesta: 12 0.182944 0.365889 -0.365891 0.004630 siesta: 13 -0.182944 -0.182944 0.182946 0.004630 siesta: 14 -0.091472 -0.091472 0.091473 0.004630 siesta: 15 0.000000 0.000000 0.000000 0.004630 siesta: 16 0.091472 0.091472 -0.091473 0.004630 siesta: 17 0.182944 0.182944 -0.182946 0.004630 siesta: 18 0.274416 0.274416 -0.274419 0.004630 siesta: 19 -0.091472 -0.274417 0.274418 0.004630 siesta: 20 0.000000 -0.182945 0.182945 0.004630 siesta: 21 0.091472 -0.091473 0.091472 0.004630 siesta: 22 0.182944 -0.000001 -0.000001 0.004630 siesta: 23 0.274416 0.091471 -0.091474 0.004630 siesta: 24 0.365888 0.182943 -0.182947 0.004630 siesta: 25 0.000000 -0.365890 0.365890 0.004630 siesta: 26 0.091472 -0.274418 0.274417 0.004630 siesta: 27 0.182944 -0.182946 0.182945 0.004630 siesta: 28 0.274416 -0.091474 0.091472 0.004630 siesta: 29 0.365889 -0.000002 -0.000001 0.004630 siesta: 30 0.457361 0.091470 -0.091474 0.004630 siesta: 31 0.091472 -0.457363 0.457363 0.004630 siesta: 32 0.182944 -0.365890 0.365890 0.004630 siesta: 33 0.274416 -0.274418 0.274417 0.004630 siesta: 34 0.365889 -0.182946 0.182944 0.004630 siesta: 35 0.457361 -0.091474 0.091471 0.004630 siesta: 36 0.548833 -0.000002 -0.000002 0.004630 siesta: 37 -0.457361 0.091474 0.091474 0.009259 siesta: 38 -0.365889 0.182946 0.000001 0.009259 siesta: 39 -0.274417 0.274418 -0.091472 0.009259 siesta: 40 -0.182945 0.365890 -0.182945 0.009259 siesta: 41 -0.091473 0.457362 -0.274418 0.009259 siesta: 42 -0.000001 0.548834 -0.365891 0.009259 siesta: 43 -0.365889 0.000001 0.182946 0.009259 siesta: 44 -0.274417 0.091473 0.091473 0.009259 siesta: 45 -0.182945 0.182945 0.000000 0.009259 siesta: 46 -0.091473 0.274417 -0.091473 0.009259 siesta: 47 -0.000001 0.365889 -0.182946 0.009259 siesta: 48 0.091471 0.457361 -0.274419 0.009259 siesta: 49 -0.274417 -0.091472 0.274418 0.009259 siesta: 50 -0.182945 0.000000 0.182945 0.009259 siesta: 51 -0.091473 0.091472 0.091472 0.009259 siesta: 52 -0.000001 0.182944 -0.000001 0.009259 siesta: 53 0.091471 0.274416 -0.091474 0.009259 siesta: 54 0.182943 0.365888 -0.182947 0.009259 siesta: 55 -0.182945 -0.182945 0.365890 0.009259 siesta: 56 -0.091473 -0.091473 0.274417 0.009259 siesta: 57 -0.000001 -0.000001 0.182945 0.009259 siesta: 58 0.091471 0.091471 0.091472 0.009259 siesta: 59 0.182943 0.182943 -0.000001 0.009259 siesta: 60 0.274416 0.274415 -0.091474 0.009259 siesta: 61 -0.091473 -0.274418 0.457363 0.009259 siesta: 62 -0.000001 -0.182946 0.365890 0.009259 siesta: 63 0.091471 -0.091474 0.274417 0.009259 siesta: 64 0.182944 -0.000002 0.182944 0.009259 siesta: 65 0.274416 0.091470 0.091471 0.009259 siesta: 66 0.365888 0.182943 -0.000002 0.009259 siesta: 67 -0.000001 -0.365890 0.548835 0.009259 siesta: 68 0.091472 -0.274418 0.457362 0.009259 siesta: 69 0.182944 -0.182946 0.365889 0.009259 siesta: 70 0.274416 -0.091474 0.274416 0.009259 siesta: 71 0.365888 -0.000002 0.182943 0.009259 siesta: 72 0.457360 0.091470 0.091470 0.009259 siesta: 73 -0.548834 0.182946 0.182946 0.009259 siesta: 74 -0.457362 0.274418 0.091473 0.009259 siesta: 75 -0.365890 0.365890 0.000000 0.009259 siesta: 76 -0.274418 0.457362 -0.091473 0.009259 siesta: 77 -0.182946 0.548834 -0.182946 0.009259 siesta: 78 -0.091474 0.640306 -0.274419 0.009259 siesta: 79 -0.457362 0.091473 0.274418 0.009259 siesta: 80 -0.365890 0.182945 0.182945 0.009259 siesta: 81 -0.274418 0.274417 0.091472 0.009259 siesta: 82 -0.182946 0.365889 -0.000001 0.009259 siesta: 83 -0.091474 0.457361 -0.091474 0.009259 siesta: 84 -0.000002 0.548833 -0.182947 0.009259 siesta: 85 -0.365890 0.000000 0.365890 0.009259 siesta: 86 -0.274418 0.091472 0.274418 0.009259 siesta: 87 -0.182946 0.182944 0.182945 0.009259 siesta: 88 -0.091474 0.274416 0.091472 0.009259 siesta: 89 -0.000002 0.365888 -0.000001 0.009259 siesta: 90 0.091470 0.457360 -0.091474 0.009259 siesta: 91 -0.274418 -0.091473 0.457363 0.009259 siesta: 92 -0.182946 -0.000001 0.365890 0.009259 siesta: 93 -0.091474 0.091471 0.274417 0.009259 siesta: 94 -0.000002 0.182943 0.182944 0.009259 siesta: 95 0.091471 0.274415 0.091471 0.009259 siesta: 96 0.182943 0.365887 -0.000002 0.009259 siesta: 97 -0.182946 -0.182945 0.548835 0.009259 siesta: 98 -0.091474 -0.091473 0.457362 0.009259 siesta: 99 -0.000001 -0.000001 0.365889 0.009259 siesta: 100 0.091471 0.091471 0.274416 0.009259 siesta: 101 0.182943 0.182943 0.182943 0.009259 siesta: 102 0.274415 0.274415 0.091470 0.009259 siesta: 103 -0.091473 -0.274418 0.640307 0.009259 siesta: 104 -0.000001 -0.182946 0.548834 0.009259 siesta: 105 0.091471 -0.091474 0.457361 0.009259 siesta: 106 0.182943 -0.000002 0.365888 0.009259 siesta: 107 0.274415 0.091470 0.274415 0.009259 siesta: 108 0.365887 0.182942 0.182942 0.009259 siesta: 109 -0.640307 0.274418 0.274418 0.004630 siesta: 110 -0.548835 0.365890 0.182945 0.004630 siesta: 111 -0.457363 0.457362 0.091472 0.004630 siesta: 112 -0.365891 0.548834 -0.000001 0.004630 siesta: 113 -0.274419 0.640306 -0.091474 0.004630 siesta: 114 -0.182947 0.731778 -0.182947 0.004630 siesta: 115 -0.548835 0.182945 0.365890 0.004630 siesta: 116 -0.457363 0.274417 0.274418 0.004630 siesta: 117 -0.365891 0.365889 0.182945 0.004630 siesta: 118 -0.274419 0.457361 0.091472 0.004630 siesta: 119 -0.182947 0.548833 -0.000001 0.004630 siesta: 120 -0.091475 0.640305 -0.091474 0.004630 siesta: 121 -0.457363 0.091472 0.457363 0.004630 siesta: 122 -0.365891 0.182944 0.365890 0.004630 siesta: 123 -0.274419 0.274416 0.274417 0.004630 siesta: 124 -0.182947 0.365888 0.182944 0.004630 siesta: 125 -0.091474 0.457360 0.091471 0.004630 siesta: 126 -0.000002 0.548832 -0.000002 0.004630 siesta: 127 -0.365891 -0.000001 0.548835 0.004630 siesta: 128 -0.274419 0.091471 0.457362 0.004630 siesta: 129 -0.182947 0.182943 0.365889 0.004630 siesta: 130 -0.091474 0.274416 0.274416 0.004630 siesta: 131 -0.000002 0.365888 0.182943 0.004630 siesta: 132 0.091470 0.457360 0.091470 0.004630 siesta: 133 -0.274419 -0.091473 0.640307 0.004630 siesta: 134 -0.182946 -0.000001 0.548834 0.004630 siesta: 135 -0.091474 0.091471 0.457361 0.004630 siesta: 136 -0.000002 0.182943 0.365888 0.004630 siesta: 137 0.091470 0.274415 0.274415 0.004630 siesta: 138 0.182942 0.365887 0.182942 0.004630 siesta: 139 -0.182946 -0.182946 0.731780 0.004630 siesta: 140 -0.091474 -0.091474 0.640307 0.004630 siesta: 141 -0.000002 -0.000002 0.548834 0.004630 siesta: 142 0.091470 0.091470 0.457361 0.004630 siesta: 143 0.182942 0.182942 0.365888 0.004630 siesta: 144 0.274414 0.274414 0.274415 0.004630 siesta: k-grid: Number of k-points = 144 siesta: k-grid: Cutoff = 12.851 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 6 0 0 0.000 siesta: k-grid: 0 6 0 0.000 siesta: k-grid: 0 0 6 0.000 superc: Internal auxiliary supercell: 6 x 6 x 6 = 216 superc: Number of atoms, orbitals, and projectors: 432 8424 5400 outcell: Unit cell vectors (Ang): 3.029094 3.029096 0.000024 3.029092 0.000025 3.029088 0.000025 3.029095 3.029088 outcell: Cell vector modules (Ang) : 4.283787 4.283781 4.283782 outcell: Cell angles (23,13,12) (deg): 59.9995 59.9994 59.9995 outcell: Cell volume (Ang**3) : 55.5856 InitMesh: MESH = 36 x 36 x 36 = 46656 InitMesh: Mesh cutoff (required, used) = 250.000 292.779 Ry siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -708.6412 -708.6422 -708.6651 0.0002 -4.3330 siesta: 2 -708.6412 -708.6412 -708.6641 0.0002 -4.3351 siesta: 3 -708.6412 -708.6415 -708.6644 0.0000 -4.3339 siesta: E_KS(eV) = -708.6412 siesta: Atomic forces (eV/Ang): 1 -0.000836 -0.000836 -0.000834 2 0.000910 0.000910 0.000910 ---------------------------------------- Tot 0.000074 0.000074 0.000076 ---------------------------------------- Max 0.000910 Res 0.000873 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.000910 constrained Stress-tensor-Voigt (kbar): 0.08 0.08 0.08 0.02 0.02 0.02 Target enthalpy (eV/cell) -708.6641 siesta: Stress tensor (static) (eV/Ang**3): 0.000049 0.000014 0.000014 0.000014 0.000049 0.000014 0.000014 0.000014 0.000049 siesta: Pressure (static): -0.07815076 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.000049 0.000014 0.000014 0.000014 0.000049 0.000014 0.000014 0.000014 0.000049 siesta: Pressure (total): -0.07815076 kBar mulliken: Atomic and Orbital Populations: mulliken: Spin UP Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 6.446 0.162 0.028 0.751 0.902 0.806 0.667 0.806 0.889 0.751 0.065 0.089 0.075 0.050 0.075 0.090 0.065 0.154 0.154 0.154 -0.096 -0.096 -0.096 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.554 1.034 -0.079 0.928 0.928 0.928 -0.061 -0.061 -0.061 mulliken: Qtot = 10.000 mulliken: Spin DOWN Species: Sm Atom Qatom Qorb 6s 6s 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 4f 6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4 4 4 4 4 4 4 4 1 0.272 0.082 0.053 0.004 0.000 0.003 0.005 0.003 0.001 0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001 0.136 0.136 0.136 -0.096 -0.096 -0.096 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Species: S Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 2 3.728 1.041 -0.079 0.989 0.989 0.989 -0.067 -0.067 -0.067 mulliken: Qtot = 4.000 * Maximum dynamic memory allocated = 63 MB outcoor: Relaxed atomic coordinates (fractional): -0.00001875 -0.00001848 -0.00001849 1 Sm 1 0.49995863 0.49995898 0.49995899 2 S 2 outcell: Unit cell vectors (Ang): 3.029094 3.029096 0.000024 3.029092 0.000025 3.029088 0.000025 3.029095 3.029088 outcell: Cell vector modules (Ang) : 4.283787 4.283781 4.283782 outcell: Cell angles (23,13,12) (deg): 59.9995 59.9994 59.9995 outcell: Cell volume (Ang**3) : 55.5856 coxmol: Writing XMOL coordinates into file sms.xyz siesta: Band k vectors (Bohr**-1): ik k 1 0.279358 0.279358 0.279358 2 0.290532 0.290532 0.290532 3 0.301706 0.301706 0.301706 4 0.312881 0.312881 0.312881 5 0.324055 0.324055 0.324055 6 0.335229 0.335229 0.335229 7 0.346404 0.346404 0.346404 8 0.357578 0.357578 0.357578 9 0.368752 0.368752 0.368752 10 0.379927 0.379927 0.379927 11 0.391101 0.391101 0.391101 12 0.402275 0.402275 0.402275 13 0.413450 0.413450 0.413450 14 0.424624 0.424624 0.424624 15 0.435798 0.435798 0.435798 16 0.446973 0.446973 0.446973 17 0.458147 0.458147 0.458147 18 0.469321 0.469321 0.469321 19 0.480496 0.480496 0.480496 20 0.491670 0.491670 0.491670 21 0.502844 0.502844 0.502844 22 0.514018 0.514018 0.514018 23 0.525193 0.525193 0.525193 24 0.536367 0.536367 0.536367 25 0.547541 0.547541 0.547541 26 0.558716 0.558716 0.558716 27 0.558716 0.536367 0.536367 28 0.558716 0.514018 0.514018 29 0.558716 0.491670 0.491670 30 0.558716 0.469321 0.469321 31 0.558716 0.446973 0.446973 32 0.558716 0.424624 0.424624 33 0.558716 0.402275 0.402275 34 0.558716 0.379927 0.379927 35 0.558716 0.357578 0.357578 36 0.558716 0.335229 0.335229 37 0.558716 0.312881 0.312881 38 0.558716 0.290532 0.290532 39 0.558716 0.268184 0.268184 40 0.558716 0.245835 0.245835 41 0.558716 0.223486 0.223486 42 0.558716 0.201138 0.201138 43 0.558716 0.178789 0.178789 44 0.558716 0.156440 0.156440 45 0.558716 0.134092 0.134092 46 0.558716 0.111743 0.111743 47 0.558716 0.089395 0.089395 48 0.558716 0.067046 0.067046 49 0.558716 0.044697 0.044697 50 0.558716 0.022349 0.022349 51 0.558716 0.000000 0.000000 52 0.558716 0.011174 0.000000 53 0.558716 0.022349 0.000000 54 0.558716 0.033523 0.000000 55 0.558716 0.044697 0.000000 56 0.558716 0.055872 0.000000 57 0.558716 0.067046 0.000000 58 0.558716 0.078220 0.000000 59 0.558716 0.089395 0.000000 60 0.558716 0.100569 0.000000 61 0.558716 0.111743 0.000000 62 0.558716 0.122917 0.000000 63 0.558716 0.134092 0.000000 64 0.558716 0.145266 0.000000 65 0.558716 0.156440 0.000000 66 0.558716 0.167615 0.000000 67 0.558716 0.178789 0.000000 68 0.558716 0.189963 0.000000 69 0.558716 0.201138 0.000000 70 0.558716 0.212312 0.000000 71 0.558716 0.223486 0.000000 72 0.558716 0.234661 0.000000 73 0.558716 0.245835 0.000000 74 0.558716 0.257009 0.000000 75 0.558716 0.268184 0.000000 76 0.558716 0.279358 0.000000 77 0.547541 0.279358 0.011174 78 0.536367 0.279358 0.022349 79 0.525193 0.279358 0.033523 80 0.514018 0.279358 0.044697 81 0.502844 0.279358 0.055872 82 0.491670 0.279358 0.067046 83 0.480496 0.279358 0.078220 84 0.469321 0.279358 0.089395 85 0.458147 0.279358 0.100569 86 0.446973 0.279358 0.111743 87 0.435798 0.279358 0.122917 88 0.424624 0.279358 0.134092 89 0.413450 0.279358 0.145266 90 0.402275 0.279358 0.156440 91 0.391101 0.279358 0.167615 92 0.379927 0.279358 0.178789 93 0.368752 0.279358 0.189963 94 0.357578 0.279358 0.201138 95 0.346404 0.279358 0.212312 96 0.335229 0.279358 0.223486 97 0.324055 0.279358 0.234661 98 0.312881 0.279358 0.245835 99 0.301706 0.279358 0.257009 100 0.290532 0.279358 0.268184 101 0.279358 0.279358 0.279358 102 0.279358 0.279358 0.268184 103 0.279358 0.279358 0.257009 104 0.279358 0.279358 0.245835 105 0.279358 0.279358 0.234661 106 0.279358 0.279358 0.223486 107 0.279358 0.279358 0.212312 108 0.279358 0.279358 0.201138 109 0.279358 0.279358 0.189963 110 0.279358 0.279358 0.178789 111 0.279358 0.279358 0.167615 112 0.279358 0.279358 0.156440 113 0.279358 0.279358 0.145266 114 0.279358 0.279358 0.134092 115 0.279358 0.279358 0.122917 116 0.279358 0.279358 0.111743 117 0.279358 0.279358 0.100569 118 0.279358 0.279358 0.089395 119 0.279358 0.279358 0.078220 120 0.279358 0.279358 0.067046 121 0.279358 0.279358 0.055872 122 0.279358 0.279358 0.044697 123 0.279358 0.279358 0.033523 124 0.279358 0.279358 0.022349 125 0.279358 0.279358 0.011174 126 0.279358 0.279358 0.000000 127 0.268184 0.268184 0.000000 128 0.257009 0.257009 0.000000 129 0.245835 0.245835 0.000000 130 0.234661 0.234661 0.000000 131 0.223486 0.223486 0.000000 132 0.212312 0.212312 0.000000 133 0.201138 0.201138 0.000000 134 0.189963 0.189963 0.000000 135 0.178789 0.178789 0.000000 136 0.167615 0.167615 0.000000 137 0.156440 0.156440 0.000000 138 0.145266 0.145266 0.000000 139 0.134092 0.134092 0.000000 140 0.122917 0.122917 0.000000 141 0.111743 0.111743 0.000000 142 0.100569 0.100569 0.000000 143 0.089395 0.089395 0.000000 144 0.078220 0.078220 0.000000 145 0.067046 0.067046 0.000000 146 0.055872 0.055872 0.000000 147 0.044697 0.044697 0.000000 148 0.033523 0.033523 0.000000 149 0.022349 0.022349 0.000000 150 0.011174 0.011174 0.000000 151 0.000000 0.000000 0.000000 siesta: Band energies (eV): ik is eps 1 1 -15.77 -8.50 -6.34 -6.34 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45 -4.45 0.67 3.39 6.06 6.06 16.68 20.58 21.71 21.71 21.95 21.95 27.10 29.95 29.95 32.27 39.79 45.53 55.98 55.98 61.70 140.33 140.50 140.50 141.74 142.38 142.38 143.98 143.98 149.62 2 1 -15.77 -8.48 -6.34 -6.34 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45 -4.45 0.65 3.39 6.07 6.07 16.70 20.56 21.69 21.69 22.00 22.00 27.05 29.97 29.97 32.27 39.17 45.88 55.14 55.15 61.36 140.36 140.50 140.50 141.75 142.40 142.40 144.07 144.07 149.67 3 1 -15.79 -8.46 -6.33 -6.33 -4.69 -4.69 -4.59 -4.57 -4.45 -4.44 -4.44 0.62 3.39 6.10 6.10 16.75 20.53 21.66 21.66 22.09 22.09 26.94 30.02 30.03 32.27 38.13 46.39 53.56 53.56 60.72 140.43 140.50 140.50 141.76 142.43 142.43 144.23 144.23 149.75 4 1 -15.81 -8.41 -6.33 -6.33 -4.69 -4.69 -4.59 -4.57 -4.44 -4.43 -4.43 0.58 3.40 6.13 6.14 16.82 20.49 21.63 21.63 22.19 22.19 26.76 30.11 30.11 32.26 36.91 46.89 51.47 51.47 59.87 140.50 140.50 140.52 141.78 142.46 142.46 144.44 144.44 149.85 5 1 -15.83 -8.36 -6.32 -6.32 -4.69 -4.69 -4.59 -4.57 -4.44 -4.42 -4.42 0.51 3.42 6.19 6.19 16.91 20.43 21.62 21.62 22.31 22.31 26.53 30.23 30.23 32.25 35.66 47.29 49.13 49.13 58.92 140.50 140.50 140.65 141.81 142.50 142.50 144.67 144.67 149.98 6 1 -15.86 -8.29 -6.31 -6.31 -4.68 -4.68 -4.59 -4.57 -4.43 -4.40 -4.40 0.43 3.45 6.25 6.25 17.01 20.37 21.61 21.61 22.43 22.43 26.25 30.41 30.41 32.23 34.48 46.75 46.75 47.54 57.95 140.50 140.50 140.81 141.85 142.53 142.53 144.89 144.89 150.12 7 1 -15.89 -8.21 -6.29 -6.29 -4.68 -4.68 -4.59 -4.57 -4.42 -4.38 -4.38 0.32 3.51 6.33 6.33 17.13 20.30 21.62 21.62 22.56 22.56 25.92 30.65 30.65 32.22 33.41 44.50 44.50 47.65 57.03 140.49 140.49 140.99 141.88 142.57 142.57 145.08 145.08 150.27 8 1 -15.93 -8.11 -6.28 -6.28 -4.67 -4.67 -4.59 -4.57 -4.40 -4.36 -4.36 0.18 3.59 6.43 6.43 17.24 20.24 21.65 21.65 22.68 22.68 25.55 30.98 30.98 32.20 32.48 42.47 42.47 47.61 56.18 140.49 140.49 141.20 141.93 142.60 142.60 145.25 145.25 150.42 9 1 -15.97 -8.01 -6.26 -6.26 -4.67 -4.67 -4.59 -4.57 -4.39 -4.33 -4.33 0.02 3.70 6.55 6.55 17.36 20.18 21.70 21.70 22.79 22.79 25.17 31.41 31.41 31.68 32.19 40.71 40.71 47.45 55.42 140.48 140.48 141.44 141.98 142.63 142.63 145.38 145.38 150.57 10 1 -16.02 -7.89 -6.25 -6.25 -4.66 -4.66 -4.59 -4.57 -4.37 -4.30 -4.30 -0.15 3.85 6.70 6.70 17.48 20.14 21.76 21.76 22.89 22.89 24.80 30.99 31.95 31.95 32.17 39.23 39.23 47.19 54.74 140.47 140.47 141.68 142.03 142.66 142.66 145.47 145.47 150.73 11 1 -16.06 -7.76 -6.23 -6.23 -4.65 -4.65 -4.59 -4.57 -4.35 -4.27 -4.27 -0.35 4.03 6.88 6.88 17.58 20.12 21.85 21.85 22.99 22.99 24.44 30.39 32.15 32.64 32.64 38.00 38.00 46.86 54.14 140.46 140.46 141.95 142.08 142.69 142.69 145.52 145.52 150.88 12 1 -16.11 -7.63 -6.21 -6.21 -4.65 -4.65 -4.59 -4.57 -4.33 -4.23 -4.23 -0.56 4.26 7.10 7.10 17.67 20.13 21.96 21.96 23.11 23.11 24.11 29.85 32.13 33.49 33.49 37.02 37.02 46.48 53.61 140.44 140.44 142.14 142.22 142.72 142.72 145.54 145.54 151.04 13 1 -16.15 -7.48 -6.20 -6.20 -4.64 -4.64 -4.59 -4.57 -4.31 -4.20 -4.20 -0.78 4.55 7.36 7.36 17.76 20.17 22.08 22.08 23.26 23.26 23.82 29.37 32.11 34.50 34.50 36.23 36.23 46.09 53.13 140.43 140.43 142.19 142.49 142.75 142.75 145.52 145.52 151.20 14 1 -16.20 -7.34 -6.18 -6.18 -4.63 -4.63 -4.59 -4.57 -4.29 -4.16 -4.16 -1.00 4.90 7.68 7.68 17.85 20.24 22.20 22.20 23.51 23.51 23.56 28.92 32.09 35.61 35.61 35.71 35.71 45.70 52.70 140.41 140.41 142.25 142.76 142.77 142.77 145.47 145.47 151.36 15 1 -16.24 -7.18 -6.17 -6.17 -4.63 -4.63 -4.59 -4.57 -4.26 -4.13 -4.13 -1.24 5.32 8.06 8.06 17.96 20.34 22.30 22.30 23.34 23.92 23.92 28.50 32.07 35.18 35.18 37.04 37.04 45.33 52.31 140.39 140.39 142.30 142.78 142.78 143.02 145.37 145.37 151.51 16 1 -16.28 -7.03 -6.15 -6.15 -4.62 -4.62 -4.59 -4.57 -4.23 -4.09 -4.09 -1.47 5.84 8.51 8.51 18.11 20.48 22.37 22.37 23.15 24.55 24.55 28.11 32.05 34.89 34.89 38.55 38.55 44.98 51.96 140.37 140.37 142.36 142.79 142.79 143.26 145.24 145.24 151.65 17 1 -16.32 -6.88 -6.14 -6.14 -4.62 -4.62 -4.59 -4.58 -4.20 -4.06 -4.06 -1.70 6.48 9.02 9.02 18.34 20.67 22.41 22.41 23.00 25.48 25.49 27.76 32.03 34.77 34.77 40.20 40.20 44.68 51.65 140.35 140.35 142.41 142.79 142.79 143.47 145.06 145.06 151.79 18 1 -16.35 -6.73 -6.13 -6.13 -4.61 -4.61 -4.59 -4.58 -4.17 -4.03 -4.03 -1.93 7.26 9.59 9.59 18.68 20.94 22.43 22.43 22.89 26.77 26.77 27.46 32.01 34.88 34.88 41.96 41.96 44.42 51.38 140.32 140.32 142.45 142.78 142.78 143.65 144.83 144.83 151.92 19 1 -16.38 -6.59 -6.12 -6.12 -4.61 -4.61 -4.59 -4.58 -4.13 -4.00 -4.00 -2.15 8.20 10.19 10.19 19.15 21.44 22.45 22.45 22.83 27.22 28.39 28.39 32.00 35.47 35.47 43.77 43.77 44.21 51.14 140.29 140.29 142.49 142.76 142.76 143.78 144.53 144.53 152.03 20 1 -16.41 -6.45 -6.11 -6.11 -4.60 -4.60 -4.59 -4.58 -4.09 -3.97 -3.97 -2.35 9.27 10.79 10.79 19.64 22.26 22.45 22.45 23.10 27.13 30.01 30.01 31.98 37.12 37.12 44.08 45.58 45.58 50.94 140.25 140.25 142.53 142.72 142.72 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62.53 139.52 139.66 141.44 141.77 141.78 142.62 142.63 142.63 152.35 151 1 -16.48 -6.09 -6.09 -6.09 -4.60 -4.60 -4.60 -4.59 -3.91 -3.91 -3.91 -2.97 12.42 12.42 12.42 20.37 22.46 22.46 22.46 25.84 31.95 31.95 31.95 41.99 50.45 50.45 50.45 63.37 63.37 63.37 139.46 139.46 141.44 141.44 141.44 142.62 142.62 142.62 152.36 1 2 -15.85 -8.27 -6.38 -6.38 0.85 4.19 6.05 6.05 7.86 7.86 8.05 8.43 8.49 9.21 9.21 18.10 21.95 21.95 23.84 23.84 27.76 29.36 32.66 32.66 35.05 39.90 47.45 58.23 58.23 62.93 151.37 151.46 151.46 152.50 153.29 153.29 155.10 155.10 160.57 2 2 -15.85 -8.26 -6.37 -6.37 0.84 4.18 6.07 6.07 7.87 7.87 8.06 8.43 8.49 9.21 9.21 18.11 21.96 21.96 23.85 23.85 27.62 29.41 32.68 32.68 35.04 39.46 47.69 57.39 57.39 62.61 151.40 151.46 151.46 152.51 153.31 153.31 155.20 155.20 160.61 3 2 -15.87 -8.23 -6.36 -6.36 0.83 4.16 6.10 6.10 7.88 7.88 8.09 8.43 8.49 9.21 9.21 18.14 21.98 21.98 23.86 23.86 27.35 29.47 32.72 32.72 35.04 38.68 48.08 55.80 55.80 62.01 151.46 151.46 151.47 152.52 153.33 153.33 155.37 155.37 160.69 4 2 -15.88 -8.19 -6.35 -6.35 0.80 4.13 6.15 6.15 7.89 7.89 8.12 8.44 8.49 9.22 9.22 18.17 22.02 22.02 23.87 23.87 26.99 29.53 32.79 32.79 35.03 37.75 48.48 53.70 53.70 61.22 151.46 151.46 151.58 152.54 153.36 153.36 155.60 155.60 160.80 5 2 -15.91 -8.14 -6.33 -6.33 0.76 4.11 6.21 6.21 7.91 7.91 8.16 8.44 8.49 9.22 9.22 18.22 22.07 22.07 23.89 23.89 26.55 29.58 32.90 32.90 35.02 36.78 48.80 51.35 51.35 60.33 151.46 151.46 151.71 152.57 153.39 153.39 155.85 155.85 160.94 6 2 -15.93 -8.07 -6.31 -6.31 0.69 4.11 6.29 6.29 7.93 7.93 8.20 8.45 8.48 9.23 9.23 18.28 22.12 22.12 23.91 23.92 26.08 29.60 33.06 33.06 35.01 35.88 48.98 48.98 49.01 59.42 151.45 151.45 151.88 152.61 153.42 153.42 156.09 156.09 161.08 7 2 -15.97 -7.99 -6.28 -6.28 0.61 4.12 6.39 6.39 7.96 7.96 8.23 8.47 8.48 9.24 9.24 18.34 22.18 22.18 23.95 23.95 25.59 29.60 33.27 33.27 35.00 35.08 46.74 46.74 49.08 58.55 151.45 151.45 152.08 152.65 153.45 153.45 156.30 156.30 161.23 8 2 -16.00 -7.90 -6.25 -6.25 0.50 4.17 6.51 6.51 7.99 7.99 8.26 8.48 8.49 9.25 9.25 18.40 22.25 22.25 23.99 23.99 25.11 29.56 33.55 33.55 34.38 34.98 44.74 44.74 49.02 57.75 151.44 151.44 152.30 152.70 153.48 153.48 156.48 156.48 161.39 9 2 -16.04 -7.79 -6.22 -6.22 0.37 4.25 6.65 6.65 8.02 8.02 8.28 8.48 8.52 9.27 9.27 18.46 22.32 22.32 24.04 24.04 24.67 29.51 33.78 33.93 33.93 34.96 43.01 43.01 48.85 57.03 151.43 151.43 152.54 152.75 153.51 153.51 156.62 156.62 161.55 10 2 -16.08 -7.68 -6.18 -6.18 0.21 4.38 6.82 6.82 8.05 8.05 8.28 8.48 8.55 9.29 9.29 18.52 22.39 22.39 24.11 24.11 24.28 29.44 33.25 34.42 34.42 34.94 41.56 41.56 48.58 56.40 151.42 151.42 152.80 152.81 153.54 153.54 156.72 156.72 161.72 11 2 -16.12 -7.55 -6.15 -6.15 0.03 4.57 7.00 7.00 8.08 8.08 8.29 8.48 8.59 9.33 9.33 18.57 22.47 22.47 23.96 24.21 24.21 29.36 32.79 34.93 35.05 35.05 40.38 40.38 48.24 55.84 151.40 151.40 152.86 153.09 153.57 153.57 156.78 156.78 161.88 12 2 -16.17 -7.41 -6.11 -6.11 -0.17 4.80 7.21 7.21 8.11 8.11 8.29 8.48 8.62 9.39 9.39 18.63 22.56 22.56 23.70 24.35 24.35 29.27 32.36 34.91 35.83 35.83 39.43 39.43 47.87 55.34 151.39 151.39 152.92 153.37 153.60 153.60 156.80 156.80 162.05 13 2 -16.21 -7.27 -6.07 -6.07 -0.38 5.10 7.43 7.43 8.13 8.13 8.28 8.48 8.66 9.49 9.49 18.68 22.67 22.67 23.52 24.56 24.56 29.17 31.97 34.89 36.77 36.77 38.68 38.68 47.49 54.89 151.37 151.37 152.98 153.62 153.62 153.66 156.79 156.79 162.22 14 2 -16.25 -7.12 -6.03 -6.03 -0.61 5.48 7.66 7.66 8.16 8.16 8.28 8.48 8.70 9.64 9.64 18.75 22.78 22.78 23.41 24.88 24.88 29.07 31.59 34.87 37.86 37.86 38.12 38.12 47.12 54.49 151.35 151.35 153.04 153.65 153.65 153.95 156.73 156.73 162.39 15 2 -16.29 -6.96 -5.99 -5.99 -0.84 5.93 7.87 7.87 8.19 8.19 8.27 8.47 8.75 9.86 9.86 18.86 22.89 22.89 23.34 25.36 25.36 28.97 31.24 34.85 37.68 37.68 39.17 39.17 46.76 54.13 151.32 151.32 153.10 153.66 153.66 154.23 156.64 156.64 162.55 16 2 -16.33 -6.80 -5.95 -5.95 -1.07 6.46 8.05 8.05 8.22 8.22 8.27 8.47 8.83 10.19 10.19 19.04 23.00 23.00 23.33 26.07 26.07 28.88 30.91 34.83 37.40 37.40 40.62 40.62 46.44 53.80 151.30 151.30 153.15 153.67 153.67 154.48 156.50 156.50 162.70 17 2 -16.37 -6.64 -5.91 -5.91 -1.30 7.05 8.16 8.16 8.26 8.26 8.26 8.47 8.99 10.63 10.63 19.34 23.10 23.10 23.36 27.13 27.13 28.79 30.60 34.81 37.28 37.28 42.22 42.22 46.15 53.51 151.27 151.27 153.20 153.66 153.66 154.71 156.31 156.31 162.85 18 2 -16.40 -6.48 -5.88 -5.88 -1.52 7.59 8.21 8.21 8.25 8.32 8.32 8.47 9.36 11.16 11.16 19.86 23.18 23.18 23.44 28.62 28.62 28.70 30.32 34.79 37.37 37.37 43.93 43.93 45.92 53.25 151.24 151.24 153.25 153.65 153.65 154.90 156.07 156.07 162.98 19 2 -16.43 -6.32 -5.85 -5.85 -1.73 7.95 8.23 8.23 8.25 8.37 8.37 8.47 10.07 11.73 11.73 20.77 23.24 23.24 23.60 28.62 30.08 30.56 30.56 34.78 37.91 37.91 45.71 45.71 45.73 53.03 151.21 151.21 153.30 153.62 153.62 155.04 155.76 155.76 163.11 20 2 -16.46 -6.17 -5.82 -5.82 -1.93 8.12 8.24 8.25 8.25 8.41 8.41 8.47 11.07 12.31 12.31 22.14 23.29 23.29 24.15 28.56 29.93 32.54 32.54 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8.69 8.95 16.28 20.66 21.23 24.65 26.09 28.89 31.68 32.39 32.66 32.94 34.76 45.49 49.41 53.31 54.53 152.13 152.44 152.82 153.13 153.50 155.28 157.06 159.58 168.77 130 2 -16.03 -7.66 -6.32 -6.32 0.86 3.42 5.19 7.54 8.04 8.08 8.28 8.33 8.58 8.69 8.95 16.32 20.77 21.36 24.75 25.84 28.88 31.88 32.55 32.57 33.01 34.87 45.54 49.58 52.57 56.03 152.20 152.52 152.61 153.10 153.50 155.26 157.31 159.92 168.37 131 2 -16.06 -7.61 -6.29 -6.27 0.67 3.56 5.35 7.60 8.06 8.11 8.29 8.32 8.63 8.69 8.97 16.38 20.89 21.48 24.77 25.61 28.87 32.09 32.47 32.72 33.04 35.00 45.43 49.75 51.94 56.79 152.30 152.41 152.60 153.07 153.50 155.22 157.40 160.26 167.88 132 2 -16.09 -7.55 -6.26 -6.23 0.48 3.74 5.53 7.67 8.08 8.14 8.31 8.32 8.67 8.69 8.99 16.44 21.03 21.60 24.70 25.40 28.87 32.30 32.35 32.90 33.04 35.14 45.26 49.93 51.44 56.79 152.21 152.43 152.67 153.04 153.50 155.16 157.36 160.59 167.29 133 2 -16.12 -7.48 -6.23 -6.18 0.28 3.96 5.72 7.74 8.10 8.17 8.31 8.32 8.69 8.72 9.02 16.52 21.18 21.72 24.56 25.21 28.87 32.21 32.50 33.01 33.10 35.27 45.07 50.10 51.08 56.17 152.02 152.60 152.74 153.01 153.51 155.09 157.22 160.90 166.63 134 2 -16.15 -7.40 -6.20 -6.13 0.08 4.22 5.91 7.83 8.13 8.20 8.31 8.34 8.69 8.77 9.08 16.60 21.34 21.84 24.35 25.03 28.87 32.05 32.70 32.96 33.30 35.39 44.90 50.27 50.88 55.17 151.84 152.79 152.80 152.98 153.51 155.00 157.04 161.20 165.89 135 2 -16.18 -7.31 -6.17 -6.09 -0.12 4.52 6.12 7.91 8.16 8.24 8.30 8.35 8.70 8.82 9.16 16.70 21.51 21.97 24.08 24.87 28.87 31.87 32.90 32.92 33.50 35.49 44.78 50.44 50.82 53.99 151.67 152.84 152.98 153.00 153.52 154.90 156.85 161.48 165.09 136 2 -16.21 -7.21 -6.13 -6.05 -0.32 4.89 6.34 7.98 8.18 8.28 8.30 8.36 8.71 8.88 9.27 16.82 21.69 22.10 23.78 24.72 28.86 31.68 32.89 33.09 33.71 35.57 44.74 50.62 50.92 52.81 151.52 152.85 153.00 153.23 153.52 154.80 156.66 161.74 164.22 137 2 -16.25 -7.10 -6.10 -6.01 -0.52 5.31 6.57 8.05 8.20 8.29 8.32 8.37 8.73 8.95 9.43 16.97 21.88 22.23 23.48 24.59 28.84 31.48 32.89 33.28 33.90 35.65 44.78 50.79 51.16 51.73 151.38 152.83 153.04 153.46 153.52 154.68 156.49 161.98 163.30 138 2 -16.28 -6.99 -6.06 -5.97 -0.71 5.80 6.83 8.10 8.23 8.29 8.35 8.39 8.76 9.03 9.65 17.15 22.07 22.37 23.20 24.48 28.82 31.27 32.95 33.46 34.09 35.74 44.92 50.80 50.97 51.52 151.25 152.80 153.09 153.52 153.70 154.57 156.34 162.20 162.33 139 2 -16.31 -6.88 -6.02 -5.94 -0.91 6.36 7.10 8.13 8.25 8.28 8.38 8.40 8.83 9.14 9.92 17.39 22.27 22.52 22.97 24.38 28.79 31.06 33.08 33.63 34.26 35.86 45.14 50.04 51.14 51.99 151.13 152.77 153.14 153.51 153.93 154.47 156.20 161.33 162.41 140 2 -16.34 -6.76 -5.99 -5.91 -1.10 6.94 7.37 8.16 8.27 8.28 8.41 8.41 8.96 9.29 10.25 17.72 22.47 22.69 22.84 24.31 28.75 30.84 33.31 33.80 34.41 36.06 45.43 49.48 51.31 52.55 151.03 152.74 153.19 153.50 154.09 154.43 156.08 160.30 162.59 141 2 -16.37 -6.63 -5.95 -5.88 -1.29 7.49 7.64 8.19 8.27 8.29 8.42 8.42 9.25 9.51 10.62 18.19 22.66 22.78 22.94 24.26 28.71 30.64 33.62 33.95 34.55 36.41 45.74 49.13 51.48 53.19 150.93 152.71 153.23 153.49 154.09 154.54 155.97 159.26 162.75 142 2 -16.39 -6.51 -5.92 -5.85 -1.47 7.86 7.87 8.21 8.27 8.32 8.43 8.44 9.81 9.85 11.04 18.89 22.83 22.83 23.31 24.25 28.67 30.45 33.95 34.09 34.67 37.05 45.99 49.03 51.64 53.90 150.85 152.69 153.27 153.47 154.00 154.71 155.86 158.22 162.90 143 2 -16.42 -6.38 -5.89 -5.83 -1.65 8.03 8.05 8.22 8.26 8.34 8.44 8.45 10.32 10.60 11.48 19.92 22.91 22.99 23.98 24.34 28.62 30.30 34.22 34.23 34.78 38.14 46.13 49.21 51.79 54.69 150.78 152.66 153.30 153.44 153.90 154.86 155.74 157.17 163.03 144 2 -16.44 -6.26 -5.86 -5.81 -1.82 8.13 8.14 8.24 8.26 8.37 8.44 8.45 10.91 11.45 11.94 21.35 23.01 23.12 24.72 25.12 28.58 30.22 34.34 34.42 34.90 39.78 46.19 49.60 51.94 55.57 150.71 152.64 153.33 153.40 153.80 154.97 155.60 156.15 163.14 145 2 -16.46 -6.15 -5.83 -5.80 -1.97 8.19 8.20 8.25 8.26 8.40 8.45 8.46 11.57 12.21 12.38 22.63 23.10 23.22 26.12 27.00 28.53 30.40 34.44 34.55 35.03 41.99 46.26 50.12 52.07 56.60 150.65 152.62 153.32 153.36 153.71 155.00 155.16 155.42 163.23 146 2 -16.48 -6.04 -5.81 -5.78 -2.11 8.20 8.23 8.26 8.26 8.43 8.45 8.46 12.23 12.79 12.80 23.14 23.19 23.29 28.27 28.49 29.86 32.12 34.53 34.62 35.29 44.63 46.45 50.68 52.19 57.91 150.60 152.60 153.15 153.38 153.62 154.28 154.93 155.19 163.31 147 2 -16.49 -5.95 -5.79 -5.77 -2.23 8.21 8.25 8.26 8.26 8.44 8.46 8.46 12.81 13.14 13.22 23.26 23.30 23.34 28.46 28.91 33.18 34.60 34.67 36.43 37.62 47.10 47.36 51.22 52.31 59.73 150.55 152.58 152.66 153.40 153.55 153.74 154.72 154.85 163.36 148 2 -16.50 -5.87 -5.78 -5.77 -2.33 8.20 8.26 8.27 8.27 8.45 8.46 8.47 13.26 13.43 13.51 23.32 23.36 23.37 28.43 29.00 34.39 34.66 34.70 40.20 45.80 49.51 49.68 51.69 52.49 62.24 150.50 151.86 152.57 153.42 153.49 153.55 154.30 154.36 163.41 149 2 -16.51 -5.81 -5.77 -5.76 -2.40 8.20 8.27 8.27 8.27 8.46 8.46 8.47 13.58 13.65 13.69 23.36 23.38 23.38 28.40 29.00 34.63 34.70 34.72 42.72 51.24 52.04 52.06 56.14 56.22 65.16 150.44 151.08 152.56 153.43 153.43 153.48 153.67 153.68 163.43 150 2 -16.52 -5.77 -5.76 -5.76 -2.45 8.20 8.27 8.27 8.27 8.47 8.47 8.47 13.76 13.78 13.79 23.39 23.39 23.39 28.39 28.98 34.71 34.72 34.73 43.48 52.08 52.27 52.31 64.62 64.82 67.60 150.35 150.50 152.56 152.91 152.92 153.43 153.45 153.45 163.45 151 2 -16.52 -5.76 -5.76 -5.76 -2.46 8.20 8.27 8.27 8.27 8.47 8.47 8.47 13.82 13.82 13.82 23.40 23.40 23.40 28.39 28.98 34.73 34.73 34.73 43.64 52.34 52.34 52.34 68.55 68.55 68.55 150.28 150.28 152.55 152.55 152.55 153.43 153.43 153.43 163.45 siesta: Eigenvalues (eV): ik is eps 1 1 -15.99 -7.54 -6.33 -6.33 -4.67 -4.61 -4.61 -4.53 -4.46 -4.17 -4.17 -0.06 4.33 7.92 7.92 17.10 20.36 22.21 22.21 25.99 25.99 26.86 27.81 28.62 37.98 37.98 40.81 50.23 50.23 52.24 140.23 142.36 142.44 142.44 142.57 143.97 143.97 145.90 147.50 1 2 -16.07 -7.43 -6.12 -6.12 0.64 4.94 7.09 7.09 7.99 8.11 8.37 8.37 8.46 9.86 9.86 17.96 23.21 23.21 27.42 27.42 28.09 29.67 29.83 31.58 40.24 40.24 42.48 51.74 51.74 52.62 151.26 153.16 153.24 153.24 153.60 155.21 155.21 157.07 158.33 2 1 -16.03 -7.69 -6.33 -6.26 -4.66 -4.63 -4.60 -4.55 -4.40 -4.26 -4.21 -0.13 4.39 5.91 7.04 16.95 18.52 19.84 20.42 23.88 23.89 28.81 29.47 30.04 30.91 34.47 37.62 40.79 49.71 57.68 140.85 141.62 142.16 142.64 143.09 143.15 144.25 148.04 150.41 2 2 -16.10 -7.53 -6.22 -6.10 0.34 4.84 6.68 6.78 7.95 8.20 8.32 8.39 8.45 8.69 9.47 17.64 19.33 20.52 24.68 24.97 28.84 31.08 32.29 32.50 33.53 37.04 39.11 42.68 51.28 58.40 151.91 152.54 152.99 153.81 153.99 153.99 155.49 159.16 161.55 3 1 -15.96 -8.03 -6.27 -6.27 -4.67 -4.67 -4.59 -4.57 -4.39 -4.34 -4.34 0.07 3.67 6.52 6.52 17.33 20.20 21.68 21.68 22.76 22.76 25.27 31.28 31.28 31.88 32.19 41.14 41.14 47.50 55.60 140.48 140.48 141.37 141.96 142.62 142.62 145.35 145.35 150.53 3 2 -16.03 -7.82 -6.23 -6.23 0.40 4.23 6.61 6.61 8.01 8.01 8.27 8.48 8.51 9.26 9.26 18.45 22.30 22.30 24.02 24.02 24.77 29.53 33.83 33.83 33.92 34.97 43.43 43.43 48.90 57.21 151.43 151.43 152.48 152.73 153.50 153.50 156.59 156.59 161.51 4 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43 -4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34 26.19 26.88 29.54 29.99 30.61 32.18 41.02 45.49 53.46 54.42 140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81 4 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98 8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44 29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59 151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.34 5 1 -15.81 -7.62 -6.96 -6.43 -4.67 -4.63 -4.57 -4.53 -4.46 -4.45 -4.42 2.30 2.65 3.43 7.38 15.70 16.38 20.03 20.46 22.75 26.72 27.40 28.39 28.64 29.87 29.91 33.06 46.46 49.71 62.40 140.76 141.79 141.87 142.22 143.08 143.30 143.61 144.89 155.17 5 2 -15.89 -7.45 -6.87 -6.37 2.82 3.26 3.33 7.44 7.96 8.09 8.15 8.26 8.44 8.63 9.11 16.45 17.08 21.14 22.68 28.57 29.69 29.77 30.17 30.91 31.97 32.75 35.49 47.76 50.91 64.15 151.49 152.93 152.94 153.36 153.94 154.13 154.71 155.67 166.69 6 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33 -4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72 25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86 140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37 6 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30 8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49 28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22 151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57 7 1 -16.03 -7.69 -6.33 -6.26 -4.66 -4.63 -4.60 -4.55 -4.40 -4.26 -4.21 -0.13 4.39 5.91 7.04 16.95 18.52 19.84 20.42 23.88 23.89 28.81 29.47 30.04 30.91 34.47 37.62 40.79 49.71 57.68 140.85 141.62 142.16 142.64 143.09 143.15 144.25 148.04 150.41 7 2 -16.10 -7.53 -6.22 -6.10 0.34 4.84 6.68 6.78 7.95 8.20 8.32 8.39 8.45 8.69 9.47 17.64 19.33 20.52 24.68 24.97 28.84 31.08 32.29 32.50 33.53 37.04 39.11 42.68 51.28 58.40 151.91 152.54 152.99 153.81 153.99 153.99 155.49 159.16 161.55 8 1 -16.28 -7.00 -6.16 -6.16 -4.62 -4.61 -4.61 -4.57 -4.27 -4.04 -4.04 -1.55 7.04 7.98 7.98 18.99 18.99 19.87 20.71 23.75 23.75 26.74 30.14 33.06 33.06 34.02 34.95 49.43 49.43 59.69 140.59 141.06 142.53 143.20 143.20 144.46 144.46 147.78 151.82 8 2 -16.33 -6.84 -5.89 -5.89 -1.09 7.68 7.68 8.09 8.29 8.34 8.36 8.37 8.37 9.84 9.84 19.64 19.64 20.92 24.75 24.75 28.44 29.82 32.98 34.94 35.75 35.75 37.49 51.28 51.28 60.72 151.48 152.14 153.34 154.04 154.04 155.77 155.77 158.87 162.96 9 1 -16.31 -6.89 -6.14 -6.14 -4.62 -4.62 -4.59 -4.58 -4.20 -4.06 -4.06 -1.68 6.43 8.98 8.98 18.32 20.65 22.41 22.41 23.01 25.41 25.41 27.79 32.03 34.77 34.77 40.08 40.08 44.70 51.67 140.35 140.35 142.40 142.79 142.79 143.46 145.07 145.07 151.78 9 2 -16.36 -6.65 -5.92 -5.92 -1.28 7.00 8.16 8.16 8.25 8.25 8.26 8.47 8.98 10.60 10.60 19.31 23.09 23.09 23.36 27.04 27.04 28.79 30.62 34.81 37.28 37.28 42.10 42.11 46.17 53.52 151.27 151.27 153.20 153.66 153.66 154.70 156.33 156.33 162.84 10 1 -16.11 -7.53 -6.30 -6.26 -4.66 -4.62 -4.60 -4.56 -4.33 -4.28 -4.20 -0.45 4.15 5.40 7.62 15.96 19.77 21.01 21.03 23.87 24.73 29.06 29.99 30.35 30.78 32.89 42.89 48.61 48.70 53.56 140.81 141.77 141.78 142.12 142.69 144.05 145.61 150.40 153.76 10 2 -16.17 -7.34 -6.18 -6.11 -0.04 4.40 6.04 7.88 8.15 8.23 8.31 8.34 8.70 8.80 9.12 16.66 21.45 21.92 24.19 24.93 28.87 31.94 32.83 32.93 33.43 35.45 44.82 50.38 50.83 54.44 151.73 152.83 152.92 152.98 153.51 154.94 156.92 161.38 165.39 11 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43 -4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34 26.19 26.88 29.54 29.99 30.61 32.18 41.02 45.49 53.46 54.42 140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81 11 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98 8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44 29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59 151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.34 12 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44 -4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.44 24.50 26.56 29.15 29.45 30.13 32.66 36.85 43.01 51.09 54.67 140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.60 12 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03 8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30 28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06 151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52 13 1 -15.96 -8.03 -6.27 -6.27 -4.67 -4.67 -4.59 -4.57 -4.39 -4.34 -4.34 0.07 3.67 6.52 6.52 17.33 20.20 21.68 21.68 22.76 22.76 25.27 31.28 31.28 31.88 32.19 41.14 41.14 47.50 55.60 140.48 140.48 141.37 141.96 142.62 142.62 145.35 145.35 150.53 13 2 -16.03 -7.82 -6.23 -6.23 0.40 4.23 6.61 6.61 8.01 8.01 8.27 8.48 8.51 9.26 9.26 18.45 22.30 22.30 24.02 24.02 24.77 29.53 33.83 33.83 33.92 34.97 43.43 43.43 48.90 57.21 151.43 151.43 152.48 152.73 153.50 153.50 156.59 156.59 161.51 14 1 -16.31 -6.89 -6.14 -6.14 -4.62 -4.62 -4.59 -4.58 -4.20 -4.06 -4.06 -1.68 6.43 8.98 8.98 18.32 20.65 22.41 22.41 23.01 25.41 25.41 27.79 32.03 34.77 34.77 40.08 40.08 44.70 51.67 140.35 140.35 142.40 142.79 142.79 143.46 145.07 145.07 151.78 14 2 -16.36 -6.65 -5.92 -5.92 -1.28 7.00 8.16 8.16 8.25 8.25 8.26 8.47 8.98 10.60 10.60 19.31 23.09 23.09 23.36 27.04 27.04 28.79 30.62 34.81 37.28 37.28 42.10 42.11 46.17 53.52 151.27 151.27 153.20 153.66 153.66 154.70 156.33 156.33 162.84 15 1 -16.48 -6.09 -6.09 -6.09 -4.60 -4.60 -4.60 -4.59 -3.91 -3.91 -3.91 -2.97 12.42 12.42 12.42 20.37 22.46 22.46 22.46 25.84 31.95 31.95 31.95 41.99 50.45 50.45 50.45 63.37 63.37 63.37 139.46 139.46 141.44 141.44 141.44 142.62 142.62 142.62 152.36 15 2 -16.52 -5.76 -5.76 -5.76 -2.46 8.20 8.27 8.27 8.27 8.47 8.47 8.47 13.82 13.82 13.82 23.40 23.40 23.40 28.39 28.98 34.73 34.73 34.73 43.64 52.34 52.34 52.34 68.55 68.55 68.55 150.28 150.28 152.55 152.55 152.55 153.43 153.43 153.43 163.45 16 1 -16.31 -6.89 -6.14 -6.14 -4.62 -4.62 -4.59 -4.58 -4.20 -4.06 -4.06 -1.68 6.43 8.98 8.98 18.32 20.65 22.41 22.41 23.01 25.41 25.41 27.79 32.03 34.77 34.77 40.08 40.08 44.70 51.67 140.35 140.35 142.40 142.79 142.79 143.46 145.07 145.07 151.78 16 2 -16.36 -6.65 -5.92 -5.92 -1.28 7.00 8.16 8.16 8.25 8.25 8.26 8.47 8.98 10.60 10.60 19.31 23.09 23.09 23.36 27.04 27.04 28.79 30.62 34.81 37.28 37.28 42.10 42.11 46.17 53.52 151.27 151.27 153.20 153.66 153.66 154.70 156.33 156.33 162.84 17 1 -15.96 -8.03 -6.27 -6.27 -4.67 -4.67 -4.59 -4.57 -4.39 -4.34 -4.34 0.07 3.67 6.52 6.52 17.33 20.20 21.68 21.68 22.76 22.76 25.27 31.28 31.28 31.88 32.19 41.14 41.14 47.50 55.60 140.48 140.48 141.37 141.96 142.62 142.62 145.35 145.35 150.53 17 2 -16.03 -7.82 -6.23 -6.23 0.40 4.23 6.61 6.61 8.01 8.01 8.27 8.48 8.51 9.26 9.26 18.45 22.30 22.30 24.02 24.02 24.77 29.53 33.83 33.83 33.92 34.97 43.43 43.43 48.90 57.21 151.43 151.43 152.48 152.73 153.50 153.50 156.59 156.59 161.51 18 1 -15.77 -8.50 -6.34 -6.34 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45 -4.45 0.67 3.39 6.06 6.06 16.68 20.58 21.72 21.72 21.94 21.94 27.11 29.95 29.95 32.27 39.86 45.49 56.07 56.07 61.74 140.32 140.50 140.50 141.74 142.38 142.38 143.98 143.98 149.62 18 2 -15.85 -8.27 -6.38 -6.38 0.85 4.19 6.05 6.05 7.86 7.86 8.05 8.43 8.49 9.21 9.21 18.09 21.95 21.95 23.84 23.84 27.78 29.36 32.65 32.65 35.05 39.95 47.43 58.32 58.32 62.96 151.37 151.46 151.46 152.50 153.29 153.29 155.09 155.09 160.56 19 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43 -4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34 26.19 26.88 29.54 29.99 30.61 32.18 41.02 45.49 53.46 54.42 140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81 19 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98 8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44 29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59 151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.34 20 1 -16.11 -7.53 -6.30 -6.26 -4.66 -4.62 -4.60 -4.56 -4.33 -4.28 -4.20 -0.45 4.15 5.40 7.62 15.96 19.77 21.01 21.03 23.87 24.73 29.06 29.99 30.35 30.78 32.89 42.89 48.61 48.70 53.56 140.81 141.77 141.78 142.12 142.69 144.05 145.61 150.40 153.76 20 2 -16.17 -7.34 -6.18 -6.11 -0.04 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29.36 32.65 32.65 35.05 39.95 47.43 58.32 58.32 62.96 151.37 151.46 151.46 152.50 153.29 153.29 155.09 155.09 160.56 124 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44 -4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.44 24.50 26.56 29.15 29.45 30.13 32.66 36.85 43.01 51.09 54.67 140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.60 124 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03 8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30 28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06 151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52 125 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33 -4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72 25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86 140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37 125 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30 8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49 28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22 151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57 126 1 -15.91 -7.30 -6.41 -6.41 -4.69 -4.59 -4.59 -4.51 -4.49 -4.21 -4.21 -0.06 4.18 8.53 8.53 19.84 22.12 22.94 25.23 25.23 25.37 28.08 28.08 29.59 42.21 46.65 47.32 47.32 73.54 73.54 139.79 139.97 139.97 141.91 142.27 142.30 142.30 143.44 143.69 126 2 -16.00 -7.19 -6.20 -6.20 1.06 3.91 7.29 7.29 7.97 8.37 8.37 8.54 8.55 10.14 10.14 22.33 23.29 26.66 26.66 28.41 29.40 30.20 30.20 32.51 43.46 47.52 48.85 48.85 74.68 74.68 150.65 150.65 150.79 152.40 153.06 153.44 153.44 154.54 154.88 127 1 -15.85 -7.12 -6.91 -6.66 -4.68 -4.62 -4.56 -4.51 -4.48 -4.38 -4.37 1.32 3.82 4.53 6.37 15.17 17.73 18.68 20.60 24.27 26.28 26.86 27.49 29.00 29.59 31.16 35.62 46.50 48.54 55.07 140.13 141.02 141.75 142.15 142.19 142.78 143.01 144.63 153.29 127 2 -15.93 -7.02 -6.76 -6.52 2.37 3.61 4.51 6.82 8.02 8.08 8.21 8.52 8.54 8.54 8.61 15.73 18.51 19.22 24.99 28.51 29.23 29.30 29.84 31.69 32.51 32.67 37.77 47.57 49.81 56.34 150.80 152.10 152.63 152.73 153.30 153.84 153.85 155.79 164.74 128 1 -15.81 -7.68 -6.78 -6.55 -4.66 -4.65 -4.56 -4.53 -4.45 -4.45 -4.44 2.35 2.53 3.96 6.41 15.09 15.70 19.26 20.35 23.89 25.73 27.04 27.90 29.17 29.25 30.40 33.15 45.55 50.19 53.37 140.86 141.23 141.96 142.34 142.64 143.17 144.45 145.32 154.21 128 2 -15.89 -7.51 -6.70 -6.49 2.59 3.14 4.15 6.74 7.94 8.16 8.22 8.37 8.46 8.50 8.68 15.76 16.42 19.77 24.09 27.62 28.97 29.93 30.07 31.42 31.80 33.16 35.57 46.61 51.55 54.72 151.58 152.22 153.05 153.51 153.61 154.01 155.62 156.05 165.73 129 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44 -4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.44 24.50 26.56 29.15 29.45 30.13 32.66 36.85 43.01 51.09 54.67 140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.60 129 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03 8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30 28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06 151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52 130 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43 -4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34 26.19 26.88 29.54 29.99 30.61 32.18 41.03 45.49 53.46 54.42 140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81 130 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98 8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44 29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59 151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.34 131 1 -15.88 -7.75 -6.56 -6.46 -4.67 -4.63 -4.59 -4.53 -4.47 -4.36 -4.34 1.10 3.82 4.02 6.95 15.67 16.38 20.31 22.83 23.69 25.71 27.79 28.70 28.88 30.00 34.14 35.14 47.32 47.81 52.02 140.61 141.55 141.99 142.20 143.57 143.74 144.47 146.93 151.35 131 2 -15.96 -7.60 -6.42 -6.40 1.60 4.02 4.46 7.25 7.99 8.11 8.26 8.38 8.44 8.69 8.72 16.33 17.11 23.97 24.06 27.01 28.76 30.32 31.31 31.71 32.88 36.21 37.08 48.50 49.33 52.88 151.62 152.35 152.81 153.36 154.60 154.65 155.69 157.78 162.80 132 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33 -4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72 25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86 140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37 132 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30 8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49 28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22 151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57 133 1 -15.81 -7.68 -6.78 -6.55 -4.66 -4.65 -4.56 -4.53 -4.45 -4.45 -4.44 2.35 2.53 3.96 6.41 15.09 15.70 19.26 20.35 23.90 25.73 27.04 27.90 29.17 29.25 30.40 33.15 45.55 50.19 53.36 140.86 141.23 141.96 142.34 142.64 143.17 144.45 145.32 154.21 133 2 -15.89 -7.51 -6.70 -6.49 2.59 3.14 4.15 6.74 7.94 8.16 8.22 8.37 8.46 8.50 8.68 15.76 16.42 19.77 24.09 27.62 28.97 29.93 30.07 31.42 31.80 33.16 35.57 46.61 51.55 54.72 151.58 152.22 153.05 153.51 153.61 154.01 155.62 156.06 165.73 134 1 -15.85 -7.12 -6.91 -6.66 -4.68 -4.62 -4.56 -4.51 -4.48 -4.38 -4.37 1.32 3.82 4.53 6.37 15.17 17.73 18.68 20.60 24.27 26.28 26.86 27.49 29.00 29.59 31.16 35.62 46.50 48.54 55.07 140.13 141.02 141.75 142.15 142.19 142.78 143.01 144.63 153.29 134 2 -15.93 -7.02 -6.76 -6.52 2.37 3.61 4.51 6.82 8.02 8.08 8.21 8.52 8.54 8.54 8.61 15.73 18.51 19.22 24.99 28.51 29.23 29.30 29.84 31.69 32.51 32.67 37.77 47.57 49.81 56.34 150.80 152.10 152.63 152.73 153.30 153.84 153.85 155.79 164.74 135 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33 -4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72 25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86 140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37 135 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30 8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49 28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22 151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57 136 1 -15.88 -7.75 -6.56 -6.46 -4.67 -4.63 -4.59 -4.53 -4.47 -4.36 -4.34 1.10 3.82 4.02 6.95 15.67 16.38 20.31 22.83 23.69 25.71 27.79 28.70 28.88 30.00 34.14 35.14 47.32 47.81 52.02 140.61 141.55 141.99 142.20 143.57 143.74 144.47 146.93 151.35 136 2 -15.96 -7.60 -6.42 -6.40 1.60 4.02 4.46 7.25 7.99 8.11 8.26 8.38 8.44 8.69 8.72 16.33 17.11 23.97 24.06 27.01 28.76 30.32 31.31 31.71 32.88 36.21 37.08 48.50 49.33 52.88 151.62 152.35 152.81 153.36 154.60 154.65 155.69 157.78 162.80 137 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43 -4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34 26.19 26.88 29.54 29.99 30.61 32.18 41.03 45.49 53.46 54.42 140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81 137 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98 8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44 29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59 151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.35 138 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44 -4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.45 24.50 26.56 29.15 29.45 30.13 32.67 36.85 43.01 51.09 54.67 140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.61 138 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03 8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30 28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06 151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52 139 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44 -4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.45 24.50 26.56 29.15 29.45 30.13 32.67 36.85 43.01 51.09 54.67 140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.61 139 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03 8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30 28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06 151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52 140 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33 -4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72 25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86 140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37 140 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30 8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49 28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22 151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57 141 1 -15.91 -7.30 -6.41 -6.41 -4.69 -4.59 -4.59 -4.51 -4.49 -4.21 -4.21 -0.06 4.18 8.53 8.53 19.84 22.12 22.94 25.23 25.23 25.37 28.08 28.08 29.59 42.21 46.65 47.32 47.32 73.54 73.54 139.79 139.97 139.97 141.91 142.27 142.30 142.30 143.44 143.69 141 2 -16.00 -7.19 -6.20 -6.20 1.06 3.91 7.29 7.29 7.97 8.37 8.37 8.54 8.55 10.14 10.14 22.33 23.29 26.66 26.66 28.41 29.40 30.20 30.20 32.51 43.46 47.52 48.85 48.85 74.68 74.68 150.65 150.65 150.79 152.40 153.06 153.44 153.44 154.54 154.88 142 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33 -4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72 25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86 140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37 142 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30 8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49 28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22 151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57 143 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44 -4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.45 24.50 26.56 29.15 29.45 30.13 32.67 36.85 43.01 51.09 54.67 140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.61 143 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03 8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30 28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06 151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52 144 1 -15.77 -8.50 -6.34 -6.34 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45 -4.45 0.67 3.39 6.06 6.06 16.68 20.58 21.72 21.72 21.94 21.94 27.11 29.95 29.95 32.27 39.86 45.49 56.07 56.07 61.74 140.32 140.50 140.50 141.74 142.38 142.38 143.98 143.98 149.62 144 2 -15.85 -8.27 -6.38 -6.38 0.85 4.19 6.05 6.05 7.86 7.86 8.05 8.43 8.49 9.21 9.21 18.09 21.95 21.95 23.84 23.84 27.78 29.36 32.65 32.65 35.05 39.95 47.43 58.32 58.32 62.96 151.37 151.46 151.46 152.50 153.29 153.29 155.09 155.09 160.56 siesta: Fermi energy = -4.333857 eV siesta: Program's energy decomposition (eV): siesta: Eions = 940.829733 siesta: Ena = 150.578605 siesta: Ekin = 952.913840 siesta: Enl = -698.831069 siesta: DEna = -3.958240 siesta: DUscf = 1.031610 siesta: DUext = 0.000000 siesta: Exc = -169.546227 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -708.641224 siesta: Etot = -708.641213 siesta: FreeEng = -708.664101 siesta: Final energy (eV): siesta: Kinetic = 952.913840 siesta: Hartree = 140.954901 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -169.546227 siesta: Ion-electron = -1111.933927 siesta: Ion-ion = -521.029801 siesta: Ekinion = 0.000000 siesta: Total = -708.641213 siesta: Stress tensor (static) (eV/Ang**3): siesta: 0.000049 0.000014 0.000014 siesta: 0.000014 0.000049 0.000014 siesta: 0.000014 0.000014 0.000049 siesta: Constrained stress tensor (static) (eV/Ang**3): siesta: 0.000049 0.000014 0.000014 siesta: 0.000014 0.000049 0.000014 siesta: 0.000014 0.000014 0.000049 siesta: Cell volume = 55.585574 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: -0.00000053 -0.00000105 Ry/Bohr**3 siesta: -0.00004878 -0.00009631 eV/Ang**3 siesta: -0.07815076 -0.15431445 kBar siesta: Total spin polarization (Qup-Qdown) = 6.000000 * Maximum dynamic memory allocated : Node 0 = 63 MB * Maximum memory occured during vmat timer: CPU execution times: timer: Routine Calls Time/call Tot.time % timer: siesta 1 1185.310 1185.310 100.00 timer: Setup 1 1.050 1.050 0.09 timer: bands 3 0.817 2.450 0.21 timer: writewave 1 0.000 0.000 0.00 timer: KSV_init 1 0.000 0.000 0.00 timer: IterMD 13 90.898 1181.680 99.69 timer: hsparse 14 1.022 14.310 1.21 timer: overfsm 26 0.967 25.130 2.12 timer: IterSCF 94 12.087 1136.170 95.85 timer: kinefsm 26 0.936 24.340 2.05 timer: nlefsm 26 4.593 119.410 10.07 timer: DHSCF 94 5.099 479.319 40.44 timer: DHSCF1 13 0.595 7.730 0.65 timer: DHSCF2 13 9.384 121.990 10.29 timer: REORD 872 0.000 0.270 0.02 timer: POISON 107 0.012 1.290 0.11 timer: DHSCF3 94 3.068 288.430 24.33 timer: rhoofd 94 1.659 155.900 13.15 timer: cellXC 94 0.067 6.300 0.53 timer: vmat 94 1.321 124.210 10.48 timer: diagon 81 6.216 503.510 42.48 timer: cdiag 46958 0.002 92.969 7.84 timer: cdiag1 46958 0.000 4.380 0.37 timer: cdiag2 46958 0.000 15.220 1.28 timer: cdiag3 46958 0.001 69.440 5.86 timer: cdiag4 46958 0.000 1.200 0.10 timer: DHSCF4 13 4.693 61.010 5.15 timer: dfscf 13 4.398 57.170 4.82 timer: optical 1 0.000 0.000 0.00 elaps: ELAPSED times: elaps: Routine Calls Time/call Tot.time % elaps: siesta 1 1199.398 1199.398 100.00 elaps: Setup 1 1.094 1.094 0.09 elaps: bands 3 0.816 2.448 0.20 elaps: writewave 1 0.001 0.001 0.00 elaps: KSV_init 1 0.000 0.000 0.00 elaps: IterMD 13 91.763 1192.922 99.46 elaps: hsparse 14 1.045 14.625 1.22 elaps: overfsm 26 0.968 25.177 2.10 elaps: IterSCF 94 12.191 1145.940 95.54 elaps: kinefsm 26 0.942 24.496 2.04 elaps: nlefsm 26 4.604 119.707 9.98 elaps: DHSCF 94 5.133 482.464 40.23 elaps: DHSCF1 13 0.599 7.790 0.65 elaps: DHSCF2 13 9.446 122.792 10.24 elaps: REORD 872 0.000 0.271 0.02 elaps: POISON 107 0.012 1.305 0.11 elaps: DHSCF3 94 3.090 290.505 24.22 elaps: rhoofd 94 1.668 156.824 13.08 elaps: cellXC 94 0.067 6.292 0.52 elaps: vmat 94 1.333 125.305 10.45 elaps: diagon 81 6.290 509.467 42.48 elaps: cdiag 46958 0.002 93.332 7.78 elaps: cdiag1 46958 0.000 4.516 0.38 elaps: cdiag2 46958 0.000 15.072 1.26 elaps: cdiag3 46958 0.001 69.878 5.83 elaps: cdiag4 46958 0.000 1.278 0.11 elaps: DHSCF4 13 4.705 61.164 5.10 elaps: dfscf 13 4.409 57.314 4.78 elaps: optical 1 0.001 0.001 0.00 >> End of run: 26-AUG-2006 19:39:20