# # File Name # System.CurrrentDirectory ./ # default=./ System.Name pbcc9 level.of.stdout 1 # default=1 (1-3) level.of.fileout 0 # default=1 (0-2) DATA.PATH ../DFT_DATA13 # # Definition of Atomic Species # Species.Number 1 1p12>1d10>1 P_PBE13 Definition.of.Atomic.Species> # # Atoms # Atoms.Number 1 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|GGA-PBE scf.SpinPolarization off # On|Off|NC scf.ElectronicTemperature 300.0 # default=300 (K) #scf.energycutoff 300.0 # default=150 (Ry) scf.Ngrid 18 18 18 scf.maxIter 100 # default=40 scf.EigenvalueSolver band # DC|GDC|Cluster|Band scf.Kgrid 6 6 6 # means n1 x n2 x n3 scf.ProExpn.VNA off # default=on 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 0.300 # default=0.40 scf.Mixing.History 10 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.Mixing.EveryPulay 1 # default=5 scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) # # Orbital Optimization # orbitalOpt.Method atoms # off|species|atoms orbitalOpt.Opt.Method EF # DIIS|EF orbitalOpt.InitCoes simple orbitalOpt.SD.step 0.001 # default=0.001 orbitalOpt.HistoryPulay 30 # default=15 orbitalOpt.StartPulay 10 # default=1 orbitalOpt.scf.maxIter 60 # default=40 orbitalOpt.Opt.maxIter 140 # default=100 orbitalOpt.per.MDIter 20 # default=1000000 orbitalOpt.criterion 1.0e-4 # default=1.0e-4 orbitalOpt.Force.Skip on # on|off, default=off # # output of contracted orbitals # CntOrb.fileout on # on|off, default=off Num.CntOrb.Atoms 1 # default=1