An example: methane molecule

An input file 'Methane.dat' in the directory 'work' is shown below. The input file has a flexible data format in such a way that a parameter is given behind a keyword, the order of keywords is arbitrary, and a blank and a comment can be also described freely. For the keywords and options, both capital, small letters, and the mixture are acceptable, although these options in below example are written in a specific form.

  #
  # File Name
  #

  System.CurrrentDirectory         ./    # default=./
  System.Name                      met
  level.of.stdout                   1    # default=1 (1-3)
  level.of.fileout                  1    # default=1 (0-2)

  #
  # Definition of Atomic Species
  #

  Species.Number       2
  <Definition.of.Atomic.Species
   H   H5.0-s1          H_PBE13
   C   C5.0-s1p1        C_PBE13
  Definition.of.Atomic.Species>

  #
  # Atoms
  #

  Atoms.Number         5
  Atoms.SpeciesAndCoordinates.Unit   Ang # Ang|AU
  <Atoms.SpeciesAndCoordinates
   1  C      0.000000    0.000000    0.000000     2.0  2.0
   2  H     -0.889981   -0.629312    0.000000     0.5  0.5
   3  H      0.000000    0.629312   -0.889981     0.5  0.5
   4  H      0.000000    0.629312    0.889981     0.5  0.5
   5  H      0.889981   -0.629312    0.000000     0.5  0.5
  Atoms.SpeciesAndCoordinates>
  Atoms.UnitVectors.Unit             Ang # Ang|AU
  <Atoms.UnitVectors
    10.0   0.0   0.0
     0.0  10.0   0.0
     0.0   0.0  10.0
  Atoms.UnitVectors>

  #
  # 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           120.0       # default=150 (Ry)
  scf.maxIter                 100        # default=40
  scf.EigenvalueSolver        cluster    # DC|Cluster|Band
  scf.Kgrid                  1 1 1       # means n1 x n2 x n3
  scf.Mixing.Type           rmm-diis     # 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      0.400       # default=0.40
  scf.Mixing.History          7          # default=5
  scf.Mixing.StartPulay       5          # default=6
  scf.criterion             1.0e-10      # default=1.0e-6 (Hartree)

  #
  # MD or Geometry Optimization
  #

  MD.Type                     nomd       # Nomd|Opt|NVE|NVT_VS|NVT_NH
                                       # Constraint_Opt|DIIS
  MD.maxIter                    1        # default=1
  MD.TimeStep                 1.0        # default=0.5 (fs)
  MD.Opt.criterion         1.0e-4        # default=1.0e-4 (Hartree/Bohr)