# # File Name # System.CurrrentDirectory ./ # default=./ System.Name cBN1000-CH level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (0-2) # # # Definition of Atomic Species # Species.Number 3 # # Atoms # Atoms.Number 1000 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU Atoms.UnitVectors.Unit Ang # Ang|AU # # SCF or Electronic System # scf.restart on scf.restart.filename cBN1000 scf.coulomb.cutoff on scf.core.hole on scf.system.charge 1.0 # default=0.0 scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization on # On|Off|NC scf.SpinOrbit.Coupling off # On|Off, default=off scf.ElectronicTemperature 300.0 # default=300 (K) #scf.energycutoff 400.0 # default=150 (Ry) scf.Ngrid 200 200 200 scf.maxIter 100 # default=40 scf.EigenvalueSolver band # DC|GDC|Cluster|Band scf.Kgrid 2 2 2 # means n1 x n2 x n3 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.10 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.200 # default=0.40 scf.Mixing.History 40 # default=5 scf.Mixing.StartPulay 20 # default=6 scf.Mixing.EveryPulay 1 # default=6 scf.criterion 1.0e-7 # default=1.0e-6 (Hartree) # # DOS and PDOS # Dos.fileout off # on|off, default=off Dos.Erange -25.0 20.0 # default = -20 20 Dos.Kgrid 12 12 12 # default = Kgrid1 Kgrid2 Kgrid3