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#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Benzene
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_CA13
C C5.0-s1p1 C_CA13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 12
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 0.570331 1.275019 0.0000000 2.0 2.0
2 C 1.389391 0.143589 0.0000000 2.0 2.0
3 C 0.819041 -1.131441 0.0000000 2.0 2.0
4 C -0.570339 -1.275021 0.0000000 2.0 2.0
5 C -1.389389 -0.143591 0.0000000 2.0 2.0
6 C -0.819039 1.131439 0.0000000 2.0 2.0
7 H 1.020761 2.281989 0.0000000 0.5 0.5
8 H 2.486651 0.256999 0.0000000 0.5 0.5
9 H 1.465881 -2.025001 0.0000000 0.5 0.5
10 H -1.020759 -2.281991 0.0000000 0.5 0.5
11 H -2.486649 -0.257001 0.0000000 0.5 0.5
12 H -1.465879 2.025009 0.0000000 0.5 0.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
13.0 0.0 0.0
0.0 13.0 0.0
0.0 0.0 7.0
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LSDA-CA # 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 100 # default=40
scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band
scf.Kgrid 1 1 1 # means 4x4x4
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-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 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
|
