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#
# SCF calculation of a bulk diamond by the LDA and
# the band method
#
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name c-lead
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)
DATA.PATH ../DFT_DATA06
NEGF.output_hks on
NEGF.filename.hks C-Lead.hks
NEGF.Output.for.TranMain on
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
C C4.0-s1p1 C_CA
O O4.0-s1p1 O_CA
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 8
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 0.000 0.000 0.000 2.0 2.0
2 C 0.000 1.06066017177982128660 1.06066017177982128660 2.0 2.0
3 C 0.000 -1.06066017177982128660 1.06066017177982128660 2.0 2.0
4 C 0.000 0.00000000000000000000 2.12132034355964257320 2.0 2.0
5 O 1.500 0.000 0.000 3.0 3.0
6 O 1.500 1.06066017177982128660 1.06066017177982128660 3.0 3.0
7 O 1.500 -1.06066017177982128660 1.06066017177982128660 3.0 3.0
8 O 1.500 0.00000000000000000000 2.12132034355964257320 3.0 3.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
3.0 0.0 0.0
0.0 2.12132034355964257320 2.12132034355964257320
0.0 -2.12132034355964257320 2.12132034355964257320
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LDA # 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 50 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 100 10 10 # 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 0.020 # default=0.40
scf.Mixing.History 30 # default=5
scf.Mixing.StartPulay 7 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
scf.restart off
#
# 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 Nomd # Opt|EF|BFGS|RF|DIIS
MD.Opt.DIIS.History 6 # default=3
MD.Opt.StartDIIS 7 # default=5
MD.Opt.EveryDIIS 6 # default=10
MD.maxIter 200 #
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.)
#
# Band dispersion
#
Band.dispersion on # on|off, default=off
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.Nkpath 1
<Band.kpath
20 0.0 0.0 0.0 0.5 0.0 0.0 G X
Band.kpath>
#
# DOS and PDOS
#
Dos.fileout on # on|off, default=off
Dos.Erange -15.0 25.0 # default = -20 20
Dos.Kgrid 30 30 30 # default = Kgrid1 Kgrid2 Kgrid3
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