Siesta Version: siesta-3.2-pl-5 Architecture : i686-apple-darwin15.0.0--Gfortran Compiler flags: gfortran -g -O2 SERIAL version * Running in serial mode >> Start of run: 25-JAN-2017 13:07:28 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input ************************** Dump of input data file **************************** # Created by GDIS version 0.90.0 # SystemLabel Zn1Al_fcc_FCC NumberOfAtoms 4 NumberOfSpecies 2 %block ChemicalSpeciesLabel 1 13 Al 2 30 Zn %endblock ChemicalSpeciesLabel LatticeConstant 3.84 Ang %block LatticeParameters 1 1 1 90.000000 90.000000 90.000000 %endblock LatticeParameters AtomicCoordinatesFormat Fractional %block AtomicCoordinatesAndAtomicSpecies 0 0 0 1 0.5 0.5 0 2 0.5 0 0.5 2 0 0.5 0.5 2 %endblock AtomicCoordinatesAndAtomicSpecies %block kgrid_Monkhorst_Pack # k points 12 0 0 0.000 0 12 0 0.000 0 0 12 0.000 %endblock kgrid_Monkhorst_Pack MeshCutoff 250.0 Ry %block PAO.Basis # Define Basis set Al 2 n=3 0 2 5.81289 3.04130 1.00000 1.00000 n=3 1 2 P 1 6.44483 5.01313 1.00000 1.00000 Zn 2 # Species label, number of l-shells n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 6.847 5.072 1.000 1.000 n=3 2 2 # n, l, Nzeta 3.665 1.547 1.000 1.000 %endblock PAO.Basis MaxSCFIterations 300 DM.Tolerance 5.d-4 DM.NumberPulay 10 DM.MixingWeight 0.01 Diag.DivideAndConquer .false. SolutionMethod diagon XC.authors PBE # Echange-correlation XC.functional GGA ################################################### # Simulation Type MD.TypeOfRun Broyden MD.NumCGsteps 0 MD.MaxCGDispl 0.1 Ang MD.MaxForceTol 0.04 eV/Ang MD.MaxStressTol 0.001000 GPa MD.VariableCell .true. MD.RelaxCellOnly .true. SlabDipoleCorrection .true. ########################### WriteForces .true. ************************** End of input data file ***************************** reinit: ----------------------------------------------------------------------- reinit: System Name: reinit: ----------------------------------------------------------------------- reinit: System Label: Zn1Al_fcc_FCC reinit: ----------------------------------------------------------------------- initatom: Reading input for the pseudopotentials and atomic orbitals ---------- Species number: 1 Label: Al Atomic number: 13 Species number: 2 Label: Zn Atomic number: 30 Ground state valence configuration: 3s02 3p01 Reading pseudopotential information in formatted form from Al.psf Pseudopotential generated from a relativistic atomic calculation There are spin-orbit pseudopotentials available Spin-orbit interaction is not included in this calculation Valence configuration for pseudopotential generation: 3s( 2.00) rc: 2.28 3p( 1.00) rc: 2.28 3d( 0.00) rc: 2.28 4f( 0.00) rc: 2.28 Ground state valence configuration: 4s02 3d10 Reading pseudopotential information in formatted form from Zn.psf Valence configuration for pseudopotential generation: 4s( 2.00) rc: 2.14 4p( 0.00) rc: 2.14 3d(10.00) rc: 2.14 4f( 0.00) rc: 2.14 For Al, standard SIESTA heuristics set lmxkb to 3 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. For Zn, standard SIESTA heuristics set lmxkb to 3 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. Warning: Empty PAO shell. l = 1 Will have a KB projector anyway... =============================================================================== Al Z= 13 Mass= 26.980 Charge= 0.17977+309 Lmxo=1 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 5.8129 3.0413 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=1 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 6.4448 5.0131 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for Al (Z = 13) read_vps: Pseudopotential generation method: read_vps: ATM 3.2.2 Troullier-Martins Total valence charge: 3.00000 read_vps: Pseudopotential includes a core correction: read_vps: Pseudo-core for xc-correction xc_check: Exchange-correlation functional: xc_check: GGA Perdew, Burke & Ernzerhof 1996 V l=0 = -2*Zval/r beyond r= 2.4534 V l=1 = -2*Zval/r beyond r= 2.4229 V l=2 = -2*Zval/r beyond r= 2.4229 V l=3 = -2*Zval/r beyond r= 2.4229 All V_l potentials equal beyond r= 2.2478 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 2.4534 VLOCAL1: 99.0% of the norm of Vloc inside 8.591 Ry VLOCAL1: 99.9% of the norm of Vloc inside 19.579 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.67776 atom: Maximum radius for r*vlocal+2*Zval: 2.30474 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: Kleinman-Bylander projectors: l= 0 rc= 2.677757 el= -0.569464 Ekb= 3.981824 kbcos= 0.292046 l= 1 rc= 2.745549 el= -0.199425 Ekb= 1.608990 kbcos= 0.255417 l= 2 rc= 2.886326 el= 0.001961 Ekb= -1.154048 kbcos= -0.055097 l= 3 rc= 3.111140 el= 0.003052 Ekb= -0.339449 kbcos= -0.007888 KBgen: Total number of Kleinman-Bylander projectors: 16 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 3s izeta = 1 lambda = 1.000000 rc = 5.812541 energy = -0.554173 kinetic = 0.409002 potential(screened) = -0.963175 potential(ionic) = -2.405428 izeta = 2 rmatch = 3.034321 splitnorm = 0.891294 energy = 3.817364 kinetic = 4.676562 potential(screened) = -0.859199 potential(ionic) = -2.231100 SPLIT: Orbitals with angular momentum L= 1 SPLIT: Basis orbitals for state 3p izeta = 1 lambda = 1.000000 rc = 6.423871 energy = -0.162864 kinetic = 0.675764 potential(screened) = -0.838628 potential(ionic) = -2.200402 izeta = 2 rmatch = 5.002874 splitnorm = 0.266355 energy = -0.011336 kinetic = 1.103145 potential(screened) = -1.114481 potential(ionic) = -2.589707 POLgen: Perturbative polarization orbital with L= 2 POLgen: Polarization orbital for state 3p izeta = 1 rc = 6.423871 energy = 0.396031 kinetic = 1.061177 potential(screened) = -0.665146 potential(ionic) = -1.955564 atom: Total number of Sankey-type orbitals: 13 atm_pop: Valence configuration (for local Pseudopot. screening): 3s( 2.00) 3p( 1.00) Vna: chval, zval: 3.00000 3.00000 Vna: Cut-off radius for the neutral-atom potential: 6.423871 comcore: Pseudo-core radius Rcore= 3.395648 atom: _________________________________________________________________________ =============================================================================== Zn Z= 30 Mass= 65.390 Charge= 0.17977+309 Lmxo=2 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=4 n=1 nzeta=2 polorb=1 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 6.8470 5.0720 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=4 L=2 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 3.6650 1.5470 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for Zn (Z = 30) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Total valence charge: 12.00000 xc_check: Exchange-correlation functional: xc_check: GGA Perdew, Burke & Ernzerhof 1996 V l=0 = -2*Zval/r beyond r= 3.0764 V l=1 = -2*Zval/r beyond r= 3.0764 V l=2 = -2*Zval/r beyond r= 3.0764 V l=3 = -2*Zval/r beyond r= 3.0764 All V_l potentials equal beyond r= 2.1144 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 3.0764 Using large-core scheme for Vlocal atom: Estimated core radius 3.07645 atom: Including non-local core corrections could be a good idea atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.35777 atom: Maximum radius for r*vlocal+2*Zval: 3.11515 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: Kleinman-Bylander projectors: l= 0 rc= 2.195182 el= -0.428170 Ekb= 3.641528 kbcos= 0.209834 l= 1 rc= 2.195182 el= -0.085221 Ekb= 1.185033 kbcos= 0.193783 l= 2 rc= 2.167912 el= -0.776629 Ekb=-16.402020 kbcos= -0.773612 l= 3 rc= 2.195182 el= 0.003130 Ekb= -1.611899 kbcos= -0.007520 KBgen: Total number of Kleinman-Bylander projectors: 16 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 4s izeta = 1 lambda = 1.000000 rc = 6.846865 energy = -0.421513 kinetic = 0.364327 potential(screened) = -0.785840 potential(ionic) = -10.198130 izeta = 2 rmatch = 5.072261 splitnorm = 0.250691 energy = -0.300715 kinetic = 0.698757 potential(screened) = -0.999473 potential(ionic) = -11.519293 SPLIT: Orbitals with angular momentum L= 2 SPLIT: Basis orbitals for state 3d izeta = 1 lambda = 1.000000 rc = 3.664824 energy = -0.769709 kinetic = 11.344692 potential(screened) = -12.114401 potential(ionic) = -29.325261 izeta = 2 rmatch = 1.566353 splitnorm = 0.239282 energy = 0.782278 kinetic = 17.889091 potential(screened) = -17.106813 potential(ionic) = -35.977884 POLgen: Perturbative polarization orbital with L= 1 POLgen: Polarization orbital for state 4s izeta = 1 rc = 6.846865 energy = -0.028511 kinetic = 0.688555 potential(screened) = -0.717066 potential(ionic) = -9.212158 atom: Total number of Sankey-type orbitals: 15 atm_pop: Valence configuration (for local Pseudopot. screening): 4s( 2.00) 4p( 0.00) 3d(10.00) Vna: chval, zval: 12.00000 12.00000 Vna: Cut-off radius for the neutral-atom potential: 6.846865 atom: _________________________________________________________________________ prinput: Basis input ---------------------------------------------------------- PAO.BasisType split %block ChemicalSpeciesLabel 1 13 Al # Species index, atomic number, species label 2 30 Zn # Species index, atomic number, species label %endblock ChemicalSpeciesLabel %block PAO.Basis # Define Basis set Al 2 # Species label, number of l-shells n=3 0 2 # n, l, Nzeta 5.813 3.034 1.000 1.000 n=3 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 6.424 5.003 1.000 1.000 Zn 2 # Species label, number of l-shells n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 6.847 5.072 1.000 1.000 n=3 2 2 # n, l, Nzeta 3.665 1.566 1.000 1.000 %endblock PAO.Basis prinput: ---------------------------------------------------------------------- coor: Atomic-coordinates input format = Fractional siesta: Atomic coordinates (Bohr) and species siesta: 0.00000 0.00000 0.00000 1 1 siesta: 3.62828 3.62828 0.00000 2 2 siesta: 3.62828 0.00000 3.62828 2 3 siesta: 0.00000 3.62828 3.62828 2 4 siesta: System type = bulk initatomlists: Number of atoms, orbitals, and projectors: 4 58 64 siesta: ******************** Simulation parameters **************************** siesta: siesta: The following are some of the parameters of the simulation. siesta: A complete list of the parameters used, including default values, siesta: can be found in file out.fdf siesta: redata: Non-Collinear-spin run = F redata: SpinPolarized (Up/Down) run = F redata: Number of spin components = 1 redata: Long output = F redata: Number of Atomic Species = 2 redata: Charge density info will appear in .RHO file redata: Write Mulliken Pop. = NO redata: Mesh Cutoff = 250.0000 Ry redata: Net charge of the system = 0.0000 |e| redata: Max. number of SCF Iter = 300 redata: Performing Pulay mixing using = 10 iterations redata: Mix DM in first SCF step ? = F redata: Write Pulay info on disk? = F redata: Discard 1st Pulay DM after kick = F redata: New DM Mixing Weight = 0.0100 redata: New DM Occupancy tolerance = 0.000000000001 redata: No kicks to SCF redata: DM Mixing Weight for Kicks = 0.5000 redata: DM Tolerance for SCF = 0.000500 redata: Require Energy convergence for SCF = F redata: DM Energy tolerance for SCF = 0.000100 eV redata: Require Harris convergence for SCF = F redata: DM Harris energy tolerance for SCF = 0.000100 eV redata: Using Saved Data (generic) = F redata: Use continuation files for DM = F redata: Neglect nonoverlap interactions = F redata: Method of Calculation = Diagonalization redata: Divide and Conquer = F redata: Electronic Temperature = 0.0019 Ry redata: Fix the spin of the system = F redata: Dynamics option = Broyden coord. optimization redata: Variable cell = T redata: Maximum number of CG moves = 0 redata: Force tolerance = 0.0016 Ry/Bohr redata: Stress tolerance = 0.0010 GPa redata: *********************************************************************** Total number of electrons: 39.000000 Total ionic charge: 39.000000 k-point displ. along 1 input, could be: 0.00 0.50 k-point displ. along 2 input, could be: 0.00 0.50 k-point displ. along 3 input, could be: 0.00 0.50 Kpoints in: 1008 . Kpoints trimmed: 948 siesta: k-grid: Number of k-points = 948 siesta: k-grid: Cutoff (effective) = 23.040 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 12 0 0 0.000 siesta: k-grid: 0 12 0 0.000 siesta: k-grid: 0 0 12 0.000 Naive supercell factors: 6 6 6 superc: Internal auxiliary supercell: 6 x 6 x 6 = 216 superc: Number of atoms, orbitals, and projectors: 864 12528 13824 * Maximum dynamic memory allocated = 2 MB siesta: ============================== Begin CG move = 0 ============================== superc: Internal auxiliary supercell: 6 x 6 x 6 = 216 superc: Number of atoms, orbitals, and projectors: 864 12528 13824 outcell: Unit cell vectors (Ang): 3.840000 0.000000 0.000000 0.000000 3.840000 0.000000 0.000000 0.000000 3.840000 outcell: Cell vector modules (Ang) : 3.840000 3.840000 3.840000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 56.6231 New_DM. Step: 1 Initializing Density Matrix... InitMesh: MESH = 40 x 40 x 40 = 64000 InitMesh: Mesh cutoff (required, used) = 250.000 299.888 Ry efield: SlabDipoleCorrection = .true. in input file efield: A dipole layer will be introduced in the vacuum efield: region to compensate the system dipole Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e * Maximum dynamic memory allocated = 69 MB stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -332.197001 siesta: Eions = 4532.180669 siesta: Ena = 76.198242 siesta: Ekin = 4680.770977 siesta: Enl = -4035.769059 siesta: DEna = -0.000022 siesta: DUscf = 0.000000 siesta: DUext = -0.000000 siesta: Exc = -751.906419 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -4553.518972 siesta: Etot = -4562.886950 siesta: FreeEng = -4562.886950 siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -4553.5190 -4562.8870 -4562.8870 1.3601 -2.5901 timer: Routine,Calls,Time,% = IterSCF 1 15.741 94.99 elaps: Routine,Calls,Wall,% = IterSCF 1 16.484 95.05 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e siesta: 2 -4553.4976 -4550.4717 -4550.4752 0.3715 -3.0796 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e siesta: 3 -4552.2524 -4555.0299 -4555.0327 0.7284 -2.9426 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e siesta: 4 -4552.3879 -4554.6552 -4554.6574 0.7189 -2.9582 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e siesta: 5 -4552.0285 -4552.0195 -4552.0217 0.1179 -2.9686 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e siesta: 6 -4552.0278 -4552.0307 -4552.0333 0.1168 -2.9676 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e siesta: 7 -4552.0149 -4551.9185 -4551.9211 0.0097 -2.9421 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e siesta: 8 -4552.0149 -4551.9194 -4551.9219 0.0113 -2.9426 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e siesta: 9 -4552.0147 -4552.0087 -4552.0112 0.0007 -2.9411 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e siesta: 10 -4552.0147 -4552.0073 -4552.0098 0.0009 -2.9413 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e siesta: 11 -4552.0147 -4552.0117 -4552.0141 0.0004 -2.9412 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e siesta: E_KS(eV) = -4552.0146 siesta: E_KS - E_eggbox = -4552.0146 siesta: Atomic forces (eV/Ang): 1 0.000001 0.000001 0.000001 2 0.000001 -0.000001 -0.000004 3 -0.000003 -0.000004 -0.000001 4 -0.000002 -0.000001 0.000002 ---------------------------------------- Tot -0.000004 -0.000005 -0.000001 ---------------------------------------- Max 0.000004 Res 0.000002 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.000004 constrained Stress-tensor-Voigt (kbar): -120.38 -120.38 -120.38 0.00 0.00 -0.00 (Free)E + p*V (eV/cell) -4547.7628 Target enthalpy (eV/cell) -4552.0171 siesta: Stress tensor (static) (eV/Ang**3): -0.075132 0.000000 -0.000000 0.000000 -0.075132 0.000000 -0.000000 0.000000 -0.075132 siesta: Pressure (static): 120.37666066 kBar siesta: Stress tensor (total) (eV/Ang**3): -0.075132 0.000000 -0.000000 0.000000 -0.075132 0.000000 -0.000000 0.000000 -0.075132 siesta: Pressure (total): 120.37666066 kBar * Maximum dynamic memory allocated = 69 MB outcell: Unit cell vectors (Ang): 3.840000 0.000000 0.000000 0.000000 3.840000 0.000000 0.000000 0.000000 3.840000 outcell: Cell vector modules (Ang) : 3.840000 3.840000 3.840000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 56.6231 siesta: Program's energy decomposition (eV): siesta: Ebs = -400.070162 siesta: Eions = 4532.180669 siesta: Ena = 76.198242 siesta: Ekin = 4607.627545 siesta: Enl = -3965.030753 siesta: DEna = -0.451166 siesta: DUscf = 1.079844 siesta: DUext = -0.000000 siesta: Exc = -739.257635 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -4552.014685 siesta: Etot = -4552.014592 siesta: FreeEng = -4552.017052 siesta: Final energy (eV): siesta: Band Struct. = -400.070162 siesta: Kinetic = 4607.627545 siesta: Hartree = 1406.393421 siesta: Ext. field = -0.000000 siesta: Exch.-corr. = -739.257635 siesta: Ion-electron = -6922.126024 siesta: Ion-ion = -2904.651898 siesta: Ekinion = 0.000000 siesta: Total = -4552.014592 siesta: Stress tensor (static) (eV/Ang**3): siesta: -0.075132 0.000000 -0.000000 siesta: 0.000000 -0.075132 0.000000 siesta: -0.000000 0.000000 -0.075132 siesta: Cell volume = 56.623104 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: 0.00081829 0.00081829 Ry/Bohr**3 siesta: 0.07513239 0.07513236 eV/Ang**3 siesta: 120.37666066 120.37660962 kBar (Free)E+ p_basis*V_orbitals = -4549.416515 (Free)Eharris+ p_basis*V_orbitals = -4549.419525 * Maximum dynamic memory allocated : Node 0 = 69 MB * Maximum memory occured during ranger timer: CPU execution times: timer: Routine Calls Time/call Tot.time % timer: siesta 1 118.937 118.937 100.00 timer: Setup 1 0.194 0.194 0.16 timer: bands 1 0.000 0.000 0.00 timer: writewave 1 0.000 0.000 0.00 timer: KSV_init 1 0.000 0.000 0.00 timer: IterMD 1 118.593 118.593 99.71 timer: hsparse 1 0.051 0.051 0.04 timer: overlap 1 0.562 0.562 0.47 timer: IterSCF 11 10.386 114.248 96.06 timer: kinefsm 2 0.275 0.550 0.46 timer: nlefsm 2 1.266 2.533 2.13 timer: DHSCF 12 1.933 23.200 19.51 timer: DHSCF1 1 0.094 0.094 0.08 timer: DHSCF2 1 3.494 3.494 2.94 timer: REORD 98 0.000 0.009 0.01 timer: POISON 13 0.005 0.059 0.05 timer: DHSCF3 12 1.521 18.255 15.35 timer: rhoofd 12 0.906 10.867 9.14 timer: cellXC 12 0.074 0.889 0.75 timer: vmat 12 0.535 6.421 5.40 timer: MolMec 2 0.000 0.000 0.00 timer: diagon 11 8.323 91.553 76.98 timer: c-eigval 10428 0.003 29.795 25.05 timer: c-buildHS 10428 0.002 18.302 15.39 timer: cdiag 20856 0.001 21.877 18.39 timer: cdiag1 20856 0.000 1.253 1.05 timer: cdiag2 20856 0.000 3.589 3.02 timer: cdiag3 20856 0.001 16.249 13.66 timer: cdiag4 20856 0.000 0.471 0.40 timer: c-eigvec 10428 0.003 28.489 23.95 timer: c-buildD 10428 0.003 32.948 27.70 timer: DHSCF4 1 1.354 1.354 1.14 timer: dfscf 1 1.154 1.154 0.97 timer: overfsm 1 0.013 0.013 0.01 timer: optical 1 0.000 0.000 0.00 elaps: ELAPSED times: elaps: Routine Calls Time/call Tot.time % elaps: siesta 1 126.466 126.466 100.00 elaps: Setup 1 0.202 0.202 0.16 elaps: bands 1 0.000 0.000 0.00 elaps: writewave 1 0.001 0.001 0.00 elaps: KSV_init 1 0.000 0.000 0.00 elaps: IterMD 1 126.100 126.100 99.71 elaps: hsparse 1 0.054 0.054 0.04 elaps: overlap 1 0.578 0.578 0.46 elaps: IterSCF 11 11.044 121.486 96.06 elaps: kinefsm 2 0.280 0.560 0.44 elaps: nlefsm 2 1.351 2.702 2.14 elaps: DHSCF 12 2.044 24.533 19.40 elaps: DHSCF1 1 0.096 0.096 0.08 elaps: DHSCF2 1 3.679 3.679 2.91 elaps: REORD 98 0.000 0.009 0.01 elaps: POISON 13 0.005 0.061 0.05 elaps: DHSCF3 12 1.608 19.292 15.25 elaps: rhoofd 12 0.958 11.495 9.09 elaps: cellXC 12 0.079 0.946 0.75 elaps: vmat 12 0.564 6.770 5.35 elaps: MolMec 2 0.000 0.000 0.00 elaps: diagon 11 8.865 97.513 77.11 elaps: c-eigval 10428 0.003 31.515 24.92 elaps: c-buildHS 10428 0.002 19.434 15.37 elaps: cdiag 20856 0.001 23.117 18.28 elaps: cdiag1 20856 0.000 1.339 1.06 elaps: cdiag2 20856 0.000 3.786 2.99 elaps: cdiag3 20856 0.001 17.214 13.61 elaps: cdiag4 20856 0.000 0.470 0.37 elaps: c-eigvec 10428 0.003 30.444 24.07 elaps: c-buildD 10428 0.003 35.233 27.86 elaps: DHSCF4 1 1.463 1.463 1.16 elaps: dfscf 1 1.256 1.256 0.99 elaps: overfsm 1 0.014 0.014 0.01 elaps: optical 1 0.000 0.000 0.00 >> End of run: 25-JAN-2017 13:09:35