# # File Name # System.CurrrentDirectory ./ # default=./ System.Name fe53si1-55-s2p2d2 level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (1-3) # # Definition of Atomic Species # Species.Number 2 # # Atoms # Atoms.Number 54 Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU Atoms.UnitVectors.Unit Ang # Ang|AU # # SCF or Electronic System # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW scf.SpinPolarization on # On|Off scf.partialCoreCorrection on # On|Off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 350.0 # default=150 (Ry) #scf.Ngrid 32 32 32 scf.maxIter 800 # default=40 scf.EigenvalueSolver Band # Recursion|Cluster|Band scf.Kgrid 4 4 4 # means n1 x n2 x n3 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.01 # 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 30 # default=6 scf.Mixing.EveryPulay 1 # default=6 scf.criterion 1.0e-8 # default=1.0e-6 (Hartree) # # restart using *.rst # scf.restart off # on|off,default=off # # MD or Geometry Optimization # MD.Type EF # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH MD.Opt.DIIS.History 3 # default=7 MD.Opt.StartDIIS 15 # default=5 MD.Opt.EveryDIIS 10000 # default=5 MD.maxIter 100 # default=1 MD.TimeStep 0.5 # default=0.5 (fs) MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)