# # File Name # System.CurrrentDirectory ./ # default=./ System.Name sidia-s2p2d1 level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (0-2) DATA.PATH ../DFT_DATA13 # # Definition of Atomic Species # Species.Number 1 # # Atoms # Atoms.Number 2 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 150.0 # default=150 (Ry) scf.Ngrid 27 27 27 scf.maxIter 100 # default=40 scf.EigenvalueSolver band # DC|GDC|Cluster|Band scf.Kgrid 11 11 11 # 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 0.30 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.700 # 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) scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstevx # # 1D FFT # 1DFFT.NumGridK 900 # default=900 1DFFT.NumGridR 900 # default=900 1DFFT.EnergyCutoff 3600.0 # default=3600 (Ry) # # Orbital Optimization # orbitalOpt.Method off # off|species|atoms orbitalOpt.Opt.Method DIIS # DIIS|EF orbitalOpt.HistoryPulay 20 # default=30 orbitalOpt.StartPulay 8 # default=1 orbitalOpt.scf.maxIter 40 # default=40 orbitalOpt.Opt.maxIter 100 # default=100 orbitalOpt.per.MDIter 20 # default=1000000 orbitalOpt.criterion 1.0e-4 # default=1.0e-4 # # output of contracted orbitals # CntOrb.fileout off # on|off, default=off Num.CntOrb.Atoms 1 # default=1 # # SCF Order-N # orderN.HoppingRanges 4.0 # default=5.0 (Ang) orderN.NumHoppings 1 # default=2 # # MD or Geometry Optimization # MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH MD.maxIter 1 # default=1 MD.TimeStep 1 # default=0.5 (fs) MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr) # # Band dispersion # Band.dispersion on # on|off, default=off # if # # MO output # MO.fileout off # on|off num.HOMOs 1 # default=2 num.LUMOs 1 # default=2 MO.Nkpoint 2 # default=1 # # DOS and PDOS # Dos.fileout off # on|off, default=off Dos.Erange -20.0 20.0 # default = -20 20 Dos.Kgrid 12 12 12 # default = Kgrid1 Kgrid2 Kgrid3