# # File Name # System.CurrrentDirectory ./ # default=./ System.Name O2-CH2 level.of.stdout 1 # default=1 (1-3) level.of.fileout 0 # default=1 (0-2) # # Definition of Atomic Species # Species.Number 2 # # Atoms # Atoms.Number 2 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU Atoms.UnitVectors.Unit Ang # Ang|AU # # SCF or Electronic System # scf.restart off 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.ElectronicTemperature 100.0 # default=300 (K) scf.energycutoff 500.0 # default=150 (Ry) scf.maxIter 100 # default=40 scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band scf.Kgrid 1 1 1 # means 4x4x4 scf.ProExpn.VNA on scf.Mixing.Type rmm-diis # 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 0.400 # default=0.40 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 15 # default=6 scf.criterion 1.0e-8 # default=1.0e-6 (Hartree) # # MD or Geometry Optimization # MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH # Constraint_Opt|DIIS2|Constraint_DIIS2 MD.Opt.DIIS.History 4 MD.Opt.StartDIIS 20 # default=5 MD.maxIter 100 # default=1 MD.TimeStep 1.0 # default=0.5 (fs) MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)