# # File Name # System.CurrrentDirectory ./ # default=./ System.Name hdia level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (0-2) DATA.PATH ../DFT_DATA11 # # 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 160.0 # default=150 (Ry) scf.Ngrid 18 18 18 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.BufferL.VNA 6 # default=5 scf.RadialF.VNA 8 # default=7 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 7 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.Mixing.EveryPulay 1 # default=5 scf.criterion 1.0e-8 # 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|Unrestricted|Restricted orbitalOpt.InitCoes Symmetrical # Symmetrical|Free orbitalOpt.initPrefactor 0.1 # default=0.1 orbitalOpt.scf.maxIter 12 # default=12 orbitalOpt.MD.maxIter 2 # default=5 orbitalOpt.per.MDIter 2 # default=1000000 orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)^2 # # 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 off # on|off, default=off # if