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#
# bcc iron
#
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name FeBCC
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
Fe Fe6.0S-s2p2d1 Fe_PBE13S
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 16
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU|FRAC
<Atoms.SpeciesAndCoordinates
1 Fe 0.0000000000 0.0000000000 0.0000000000 8.0 6.0 off
2 Fe 0.0000000000 0.0000000000 0.5000000000 8.0 6.0 off
3 Fe 0.0000000000 0.5000000000 0.0000000000 8.0 6.0 off
4 Fe 0.0000000000 0.5000000000 0.5000000000 8.0 6.0 off
5 Fe 0.5000000000 0.0000000000 0.0000000000 8.0 6.0 off
6 Fe 0.5000000000 0.0000000000 0.5000000000 8.0 6.0 off
7 Fe 0.5000000000 0.5000000000 0.0000000000 8.0 6.0 off
8 Fe 0.5000000000 0.5000000000 0.5000000000 8.0 6.0 off
9 Fe 0.2500000000 0.2500000000 0.2500000000 8.0 6.0 off
10 Fe 0.2500000000 0.2500000000 0.7500000000 8.0 6.0 off
11 Fe 0.2500000000 0.7500000000 0.2500000000 8.0 6.0 off
12 Fe 0.2500000000 0.7500000000 0.7500000000 8.0 6.0 off
13 Fe 0.7500000000 0.2500000000 0.2500000000 8.0 6.0 off
14 Fe 0.7500000000 0.2500000000 0.7500000000 8.0 6.0 off
15 Fe 0.7500000000 0.7500000000 0.2500000000 8.0 6.0 off
16 Fe 0.7500000000 0.7500000000 0.7500000000 8.0 6.0 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
5.7328000000 0.0000000000 0.0000000000
0.0000000000 5.7328000000 0.0000000000
0.0000000000 0.0000000000 5.7328000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization on # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 180 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.Kgrid 6 6 6 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.01 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.120 # default=0.40
scf.Mixing.History 30 # default=5
scf.Mixing.StartPulay 20 # default=6
scf.criterion 1.0e-10 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 5 # default=7
MD.Opt.StartDIIS 7 # default=5
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)
|
