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#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Graphite_STM
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
C C6.0-s2p2d1 C_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 4
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C 0.000000000 0.000000000 0.000000000 2.0 2.0
2 C 2.840000000 0.000000000 0.000000000 2.0 2.0
3 C 0.710000000 1.229756000 0.000000000 2.0 2.0
4 C 2.130000000 1.229756000 0.000000000 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
4.26000000000000 0.00000000000000 0.00000000000000
0.00000000000000 2.45951214674781 0.00000000000000
0.00000000000000 0.00000000000000 10.00000000000000
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 200.0 # default=150 (Ry)
scf.maxIter 60 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 5 5 1 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.002 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
#
# partial charge calculation
#
partial.charge on # on|off, default=off
partial.charge.energy.window 2.0 # in eV
#
# DOS and PDOS
#
Dos.fileout on # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 10 10 1 # default = Kgrid1 Kgrid2 Kgrid3
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