1# 2# File Name 3# 4 5System.CurrrentDirectory ./ # default=./ 6System.Name TiO2_BFGS 7level.of.stdout 1 # default=1 (1-3) 8level.of.fileout 0 # default=1 (0-2) 9 10# 11# Definition of Atomic Species 12# 13 14Species.Number 2 15<Definition.of.Atomic.Species 16 Ti Ti7.0-s2p2d1 Ti_PBE13 17 O O5.0-s2p1 O_PBE13 18Definition.of.Atomic.Species> 19 20# 21# Atoms 22# 23 24Atoms.Number 6 25Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU 26<Atoms.SpeciesAndCoordinates 27 1 Ti -0.20000000 0.10000000 0.30000000 6.0 6.0 28 2 Ti 2.29686500 2.29686500 1.47906000 6.0 6.0 29 3 O 1.40246577 1.40246577 0.00000000 3.0 3.0 30 4 O -1.40246577 -1.40246577 0.00000000 3.0 3.0 31 5 O 3.69933077 0.89439923 1.47906000 3.0 3.0 32 6 O 0.89439923 3.69933077 1.47906000 3.0 3.0 33Atoms.SpeciesAndCoordinates> 34Atoms.UnitVectors.Unit Ang # Ang|AU 35<Atoms.UnitVectors 36 4.59373000 0.00000000 0.00000000 37 0.00000000 4.59373000 0.00000000 38 0.00000000 0.00000000 2.95812000 39Atoms.UnitVectors> 40 41# 42# SCF or Electronic System 43# 44 45 46scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE 47scf.SpinPolarization off # On|Off|NC 48scf.ElectronicTemperature 300.0 # default=300 (K) 49scf.energycutoff 180.0 # default=150 (Ry) 50scf.maxIter 50 # default=40 51scf.EigenvalueSolver band # DC|GDC|Cluster|Band 52scf.Kgrid 4 4 4 # means n1 x n2 x n3 53scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk 54scf.Init.Mixing.Weight 0.20 # default=0.30 55scf.Min.Mixing.Weight 0.001 # default=0.001 56scf.Max.Mixing.Weight 0.500 # default=0.40 57scf.Mixing.History 10 # default=5 58scf.Mixing.StartPulay 7 # default=6 59scf.criterion 1.0e-8 # default=1.0e-6 (Hartree) 60 61# 62# MD or Geometry Optimization 63# 64 65MD.Type BFGS # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH 66MD.Opt.DIIS.History 3 # default=3 67MD.Opt.StartDIIS 15 # default=5 68MD.Opt.EveryDIIS 10000 # default=10 69MD.maxIter 200 # default=1xsx 70MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85