Siesta Version: siesta-4.0--500 Architecture : mpiifort Compiler flags: mpiifort -O2 PP flags : -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT PARALLEL version * Running on 2 nodes in parallel >> Start of run: 7-JUL-2016 8:34:59 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input ************************** Dump of input data file **************************** SystemName Al # optional change SystemLabel Al #******************************************************** # Specification of atomic species and positions #******************************************************** # Chemical species NumberOfSpecies 1 %block ChemicalSpeciesLabel 1 13 Al %endblock ChemicalSpeciesLabel # UNIT CELL LatticeConstant 4.0782 Ang #note the Co is compressed %block LatticeVectors 0.5 0.0 0.5 0.5 0.5 0.0 0.0 0.5 0.5 %endblock LatticeVectors # ATOMIC POSITIONS NumberOfAtoms 1 AtomicCoordinatesFormat Ang AtomicCoordinatesFormatOut Ang %block AtomicCoordinatesAndAtomicSpecies 0.0000000 0.0000000 0.000000 1 %endblock AtomicCoordinatesAndAtomicSpecies #******************************************************** # DFT options #******************************************************** # Basis set variables PAO.BasisType split PAO.EnergyShift 0.02700000000 eV %block PAO.Basis # Define Basis set Al 3 # Species label, number of l-shells n=3 0 2 # n, l, Nzeta 5.859 4.513 1.000 1.000 n=3 1 2 # n, l, Nzeta 6.809 5.09 1.000 1.000 n=3 2 1 # n, l, Nzeta 5.176 1.000 %endblock PAO.Basis %block kgrid_Monkhorst_Pack 6 0 0 0.0 0 6 0 0.0 0 0 6 0.0 %endblock kgrid_Monkhorst_Pack # General variables ElectronicTemperature 300 K MeshCutoff 300. Ry xc.functional LDA # Exchange-correlation functional xc.authors CA SpinPolarized F SpinOrbit F # SCF variables MaxSCFIterations 500 # Maximum number of SCF iter DM.MixingWeight 0.05 # optional change DM.Tolerance 1.0E-5 DM.UseSaveDM T # to use continuation files DM.NumberPulay 5 SolutionMethod diagon # Output variables WriteMullikenPop 0 WriteBands F SaveRho T SaveElectrostaticPotential T SaveTotalPotential F WriteCoorXmol T WriteMDXmol T ************************** End of input data file ***************************** reinit: ----------------------------------------------------------------------- reinit: System Name: Al reinit: ----------------------------------------------------------------------- reinit: System Label: Al reinit: ----------------------------------------------------------------------- initatom: Reading input for the pseudopotentials and atomic orbitals ---------- Species number: 1 Label: Al Atomic number: 13 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: 2.17 3d( 0.00) rc: 2.06 4f( 0.00) rc: 2.17 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. =============================================================================== Al Z= 13 Mass= 26.980 Charge= 0.17977+309 Lmxo=2 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 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 5.8590 4.5130 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 6.8090 5.0900 lambdas: 1.0000 1.0000 L=2 Nsemic=0 Cnfigmx=3 n=1 nzeta=1 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 5.1760 lambdas: 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: ATM3 Troullier-Martins Total valence charge: 3.00000 xc_check: Exchange-correlation functional: xc_check: Ceperley-Alder V l=0 = -2*Zval/r beyond r= 2.9966 V l=1 = -2*Zval/r beyond r= 2.9966 V l=2 = -2*Zval/r beyond r= 2.9966 V l=3 = -2*Zval/r beyond r= 2.9966 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= 2.9966 Using large-core scheme for Vlocal atom: Estimated core radius 2.99663 atom: Including non-local core corrections could be a good idea atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.27066 atom: Maximum radius for r*vlocal+2*Zval: 3.03432 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= 2.333733 el= -0.575560 Ekb= 3.112439 kbcos= 0.285856 l= 1 rc= 2.333733 el= -0.205049 Ekb= 0.856547 kbcos= 0.282312 l= 2 rc= 2.333733 el= 0.002316 Ekb= -2.199561 kbcos= -0.056888 l= 3 rc= 2.333733 el= 0.003408 Ekb= -0.701910 kbcos= -0.008920 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 = 5.959691 energy = -0.562953 kinetic = 0.402207 potential(screened) = -0.965161 potential(ionic) = -2.469067 izeta = 2 rmatch = 4.526769 splitnorm = 0.301379 energy = -0.399723 kinetic = 0.780334 potential(screened) = -1.180058 potential(ionic) = -2.774836 SPLIT: Orbitals with angular momentum L= 1 SPLIT: Basis orbitals for state 3p izeta = 1 lambda = 1.000000 rc = 6.924204 energy = -0.181195 kinetic = 0.632349 potential(screened) = -0.813544 potential(ionic) = -2.182512 izeta = 2 rmatch = 5.129527 splitnorm = 0.281120 energy = -0.034644 kinetic = 1.076167 potential(screened) = -1.110812 potential(ionic) = -2.637837 SPLIT: Orbitals with angular momentum L= 2 SPLIT: Basis orbitals for state 3d izeta = 1 lambda = 1.000000 rc = 5.259387 energy = 0.476211 kinetic = 1.435804 potential(screened) = -0.959593 potential(ionic) = -2.341559 atom: Total number of Sankey-type orbitals: 13 atm_pop: Valence configuration (for local Pseudopot. screening): 3s( 2.00) 3p( 1.00) 3d( 0.00) Vna: chval, zval: 3.00000 3.00000 Vna: Cut-off radius for the neutral-atom potential: 6.924204 atom: _________________________________________________________________________ prinput: Basis input ---------------------------------------------------------- PAO.BasisType split %block ChemicalSpeciesLabel 1 13 Al # Species index, atomic number, species label %endblock ChemicalSpeciesLabel %block PAO.Basis # Define Basis set Al 3 # Species label, number of l-shells n=3 0 2 # n, l, Nzeta 5.960 4.527 1.000 1.000 n=3 1 2 # n, l, Nzeta 6.924 5.130 1.000 1.000 n=3 2 1 # n, l, Nzeta 5.259 1.000 %endblock PAO.Basis prinput: ---------------------------------------------------------------------- coor: Atomic-coordinates input format = Cartesian coordinates coor: (in Angstroms) siesta: Atomic coordinates (Bohr) and species siesta: 0.00000 0.00000 0.00000 1 1 siesta: System type = bulk initatomlists: Number of atoms, orbitals, and projectors: 1 13 16 coxmol: Writing XMOL coordinates into file Al.xyz 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 = 1 redata: Charge density info will appear in .RHO file redata: Write Mulliken Pop. = NO redata: Mesh Cutoff = 300.0000 Ry redata: Net charge of the system = 0.0000 |e| redata: Min. number of SCF Iter = 0 redata: Max. number of SCF Iter = 500 redata: Mix DM or H after convergence = F redata: Recompute H after scf cycle = F redata: Performing Pulay mixing using = 5 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 = 0.0500 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 = 0.000010 redata: Require (free) Energy convergence in SCF = F redata: DM (free)Energy tolerance for SCF = 0.000010 eV redata: Require Harris convergence for SCF = F redata: DM Harris energy tolerance for SCF = 0.000010 eV redata: Using Saved Data (generic) = F redata: Use continuation files for DM = T redata: Neglect nonoverlap interactions = F redata: Method of Calculation = Diagonalization redata: Divide and Conquer = T redata: Electronic Temperature = 0.0019 Ry redata: Fix the spin of the system = F redata: Dynamics option = Single-point calculation redata: *********************************************************************** Total number of electrons: 3.000000 Total ionic charge: 3.000000 * ProcessorY, Blocksize: 1 7 * Orbital distribution balance (max,min): 7 6 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: 144 . Kpoints trimmed: 132 siesta: k-grid: Number of k-points = 132 siesta: k-grid: Cutoff (effective) = 8.651 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 Naive supercell factors: 7 7 7 superc: Internal auxiliary supercell: 7 x 7 x 7 = 343 superc: Number of atoms, orbitals, and projectors: 343 4459 5488 ==================================== Single-point calculation ==================================== superc: Internal auxiliary supercell: 7 x 7 x 7 = 343 superc: Number of atoms, orbitals, and projectors: 343 4459 5488 outcell: Unit cell vectors (Ang): 2.039100 0.000000 2.039100 2.039100 2.039100 0.000000 0.000000 2.039100 2.039100 outcell: Cell vector modules (Ang) : 2.883723 2.883723 2.883723 outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000 outcell: Cell volume (Ang**3) : 16.9569 New_DM. Step: 1 Initializing Density Matrix... iodm: Reading Density Matrix from files New grid distribution: 1 1 1: 15 1: 15 1: 8 2 1: 15 1: 15 9: 15 InitMesh: MESH = 30 x 30 x 30 = 27000 InitMesh: (bp) = 15 x 15 x 15 = 3375 InitMesh: Mesh cutoff (required, used) = 300.000 448.671 Ry ExtMesh (bp) on 0 = 111 x 111 x 104 = 1281384 New grid distribution: 2 1 1: 15 1: 15 1: 7 2 1: 15 1: 15 8: 15 New grid distribution: 3 1 1: 15 1: 15 1: 8 2 1: 15 1: 15 9: 15 Setting up quadratic distribution... ExtMesh (bp) on 0 = 111 x 111 x 103 = 1269063 PhiOnMesh: Number of (b)points on node 0 = 1575 PhiOnMesh: nlist on node 0 = 150464 stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -25.995484 siesta: Eions = 88.825642 siesta: Ena = 22.190169 siesta: Ekin = 22.301754 siesta: Enl = 6.318600 siesta: DEna = 2.495547 siesta: DUscf = 0.088587 siesta: DUext = 0.000000 siesta: Exc = -21.636127 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -57.067112 siesta: Etot = -57.067111 siesta: FreeEng = -57.069065 scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) scf: 1 -57.0671 -57.0671 -57.0691 0.00000 -3.9412 SCF Convergence by dMax criterion max |DM_out - DM_in|: 0.00000044 SCF cycle converged after 1 iterations timer: Routine,Calls,Time,% = IterSCF 1 0.827 25.97 Using DM_out to compute the final energy and forces siesta: E_KS(eV) = -57.0671 siesta: E_KS - E_eggbox = -57.0671 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot -0.000000 -0.000000 -0.000000 ---------------------------------------- Max 0.000000 Res 0.000000 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.000000 constrained Stress-tensor-Voigt (kbar): 52.66 52.66 52.66 -0.00 -0.00 -0.00 (Free)E + p*V (eV/cell) -57.6264 Target enthalpy (eV/cell) -57.0691 coxmol: Writing XMOL coordinates into file Al.xyz siesta: Program's energy decomposition (eV): siesta: Ebs = -25.995484 siesta: Eions = 88.825642 siesta: Ena = 22.190169 siesta: Ekin = 22.301753 siesta: Enl = 6.318602 siesta: DEna = 2.495547 siesta: DUscf = 0.088587 siesta: DUext = 0.000000 siesta: Exc = -21.636127 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -57.067112 siesta: Etot = -57.067112 siesta: FreeEng = -57.069066 siesta: Final energy (eV): siesta: Band Struct. = -25.995484 siesta: Kinetic = 22.301753 siesta: Hartree = 0.086018 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -21.636127 siesta: Ion-electron = -20.281979 siesta: Ion-ion = -37.536777 siesta: Ekinion = 0.000000 siesta: Total = -57.067112 siesta: Stress tensor (static) (eV/Ang**3): siesta: 0.032867 -0.000000 -0.000000 siesta: -0.000000 0.032867 -0.000000 siesta: -0.000000 -0.000000 0.032867 siesta: Cell volume = 16.956865 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: -0.00035796 -0.00035796 Ry/Bohr**3 siesta: -0.03286677 -0.03286677 eV/Ang**3 siesta: -52.65893993 -52.65893993 kBar (Free)E+ p_basis*V_orbitals = -56.358652 (Free)Eharris+ p_basis*V_orbitals = -56.358652 >> End of run: 7-JUL-2016 8:35:04