1# 2# File Name 3# 4 5System.CurrrentDirectory ./ # default=./ 6System.Name si8 7level.of.stdout 1 # default=1 (1-3) 8level.of.fileout 0 # default=1 (1-3) 9 10# 11# Definition of Atomic Species 12# 13 14Species.Number 1 15<Definition.of.Atomic.Species 16 Si Si7.0-s2p2d1 Si_PBE13 17Definition.of.Atomic.Species> 18 19# 20# Atoms 21# 22 23Atoms.Number 8 24Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU 25<Atoms.SpeciesAndCoordinates # Unit=Ang. 26 1 Si 0.300000000000 0.000000000000 0.000000000000 2.0 2.0 27 2 Si 0.000000000000 2.715000000000 2.715000000000 2.0 2.0 28 3 Si 2.715000000000 0.000000000000 2.715000000000 2.0 2.0 29 4 Si 2.715000000000 2.715000000000 0.000000000000 2.0 2.0 30 5 Si 1.357500000000 1.357500000000 1.357500000000 2.0 2.0 31 6 Si 1.357500000000 4.072500000000 4.072500000000 2.0 2.0 32 7 Si 4.072500000000 1.357500000000 4.072500000000 2.0 2.0 33 8 Si 4.072500000000 4.072500000000 1.357500000000 2.0 2.0 34Atoms.SpeciesAndCoordinates> 35Atoms.UnitVectors.Unit Ang # Ang|AU 36<Atoms.UnitVectors # unit=Ang. 37 5.430000000000 0.000000000000 0.000000000000 38 0.000000000000 5.430000000000 0.000000000000 39 0.000000000000 0.000000000000 5.430000000000 40Atoms.UnitVectors> 41 42# 43# SCF or Electronic System 44# 45 46scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW 47scf.SpinPolarization off # On|Off 48scf.ElectronicTemperature 300.0 # default=300 (K) 49scf.energycutoff 160.0 # default=150 (Ry) 50scf.maxIter 100 # default=40 51scf.EigenvalueSolver band # Recursion|Cluster|Band 52scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr 53scf.Kgrid 3 3 3 # means 4x4x4 54scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay 55scf.Init.Mixing.Weight 0.010 # default=0.30 56scf.Min.Mixing.Weight 0.001 # default=0.001 57scf.Max.Mixing.Weight 0.200 # default=0.40 58scf.Mixing.History 15 # default=5 59scf.Mixing.StartPulay 5 # default=6 60scf.criterion 1.0e-8 # default=1.0e-6 (Hartree) 61 62# 63# MD or Geometry Optimization 64# 65 66MD.Type opt # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH 67MD.Opt.DIIS.History 7 # default=7 68MD.Opt.StartDIIS 5 # default=5 69MD.maxIter 100 # default=1 70MD.TimeStep 1.0 # default=0.5 (fs) 71MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 72