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#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name fe2
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (1-3)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
Fe Fe6.0S-s1p1d1 Fe_PBE13S
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Fe 0.000 0.000 0.000 8.0 6.0
2 Fe 1.300 0.900 -0.900 8.0 6.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
12.0000 0.0000 0.0000
0.0000 12.0000 0.0000
0.0000 0.0000 12.0000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization on # On|Off
scf.ElectronicTemperature 5.0 # default=300 (K)
scf.energycutoff 130.0 # default=150 (Ry)
scf.maxIter 200 # default=40
scf.EigenvalueSolver cluster # Recursion|Cluster|Band
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.100 # default=0.40
scf.Mixing.History 20 # default=5
scf.Mixing.StartPulay 40 # default=6
scf.criterion 1.0e-10 # default=1.0e-6 (Hartree)
#
# 1D FFT
#
1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 3600.0 # default=3DFFT.EnergyCutoff*3.0 (Ry)
#
# MD or Geometry Optimization
#
MD.Type opt # Nomd|Constant_Energy_MD|Opt
MD.maxIter 100 # default=1
MD.TimeStep 1 # default=0.5 (fs)
MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr)
|
