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#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name TiO2-RFC5
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
Ti Ti7.0-s2p2d1 Ti_PBE13
O O5.0-s2p1 O_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 6
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Ti -0.20000000 0.10000000 0.30000000 6.0 6.0
2 Ti 2.29686500 2.29686500 1.47906000 6.0 6.0
3 O 1.40246577 1.40246577 0.00000000 3.0 3.0
4 O -1.40246577 -1.40246577 0.00000000 3.0 3.0
5 O 3.69933077 0.89439923 1.47906000 3.0 3.0
6 O 0.89439923 3.69933077 1.47906000 3.0 3.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
4.59373000 0.00000000 0.00000000
0.00000000 4.59373000 0.00000000
0.00000000 0.00000000 2.95812000
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 350.0 # default=150 (Ry)
scf.maxIter 50 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 4 4 4 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # 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 0.200 # default=0.40
scf.Mixing.History 20 # default=5
scf.Mixing.StartPulay 10 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type RFC5 # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 3 # default=3
MD.Opt.StartDIIS 15 # default=5
MD.Opt.EveryDIIS 10000 # default=10
MD.maxIter 200 # default=1xsx
MD.Opt.criterion 0.0003 # default=1.0e-4 (Hartree/bohr)
|
