# # File Name # System.CurrrentDirectory ./ # default=./ System.Name nben_p10 level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (1-3) # # Definition of Atomic Species # Species.Number 4 # # Atoms # Atoms.Number 14 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU Atoms.UnitVectors.Unit Ang # Ang|AU # # SCF or Electronic System # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW scf.SpinPolarization Off # On|Off scf.ElectronicTemperature 500.0 # default=300 (K) scf.energycutoff 130.0 # default=150 (Ry) scf.maxIter 60 # default=40 scf.EigenvalueSolver cluster # DC|Cluster|Band scf.Kgrid 1 1 1 # means 4x4x4 scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.010 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.400 # default=0.40 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.criterion 1.0e-8 # default=1.0e-6 (Hartree) scf.Electric.Field 10.0 0.0 0.0 # default=0.0 0.0 0.0 (GV/m) # # restart using *.rst # scf.restart off # on|off, default=off # # MD or Geometry Optimization # MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH MD.maxIter 1 # default=1 MD.TimeStep 1.0 # default=0.5 (fs) MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) # # MO output # MO.fileout off # on|off, default=off num.HOMOs 1 # default=1 num.LUMOs 1 # default=1 # # DOS and PDOS # Dos.fileout off # on|off, default=off Dos.Erange -10.0 10.0 # default = -20 20 Dos.Kgrid 1 1 1 # default = Kgrid1 Kgrid2 Kgrid3