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#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name GaAs
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
#
# Definition of Atomic Species
#
Species.Number 3
<Definition.of.Atomic.Species
Ga Ga7.0-s2p2d1 Ga_CA13
As As7.0-s2p2d1 As_CA13
proj As7.0-s1p1d1 As_CA13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Ga 0.0000 0.0000 0.0000 6.5 6.5 0.0 0.0 0.0 0.0 1
2 As 0.2500 0.2500 0.2500 7.5 7.5 0.0 0.0 0.0 0.0 1
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit AU # Ang|AU
<Atoms.UnitVectors
5.367 0.000 5.367
0.000 5.367 5.367
5.367 5.367 0.000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.SpinOrbit.Coupling off # On|Off, default=off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 50 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 7 7 7 # means n1 x n2 x n3
scf.Generation.Kpoint regular # regular|MP
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.20 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.500 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 7 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx
#
# 1D FFT
#
1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 3600.0 # default=3600 (Ry)
#
# Orbital Optimization
#
orbitalOpt.Method Off # Off|Unrestricted|Restricted|species
orbitalOpt.InitCoes Symmetrical # Symmetrical|Free
orbitalOpt.initPrefactor 0.1 # default=0.1
orbitalOpt.scf.maxIter 12 # default=12
orbitalOpt.MD.maxIter 2 # default=5
orbitalOpt.per.MDIter 2 # default=1000000
orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)
#
# output of contracted orbitals
#
CntOrb.fileout off # on|off, default=off
Num.CntOrb.Atoms 1 # default=1
<Atoms.Cont.Orbitals
1
Atoms.Cont.Orbitals>
#
# SCF Order-N
#
orderN.HoppingRanges 4.0 # default=5.0 (Ang)
orderN.NumHoppings 1 # default=2
#
# MD or Geometry Optimization
#
MD.Type opt # Nomd|Constant_Energy_MD|Opt
MD.maxIter 1 # default=1
MD.TimeStep 1 # default=0.5 (fs)
MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr)
#
# Band dispersion
#
Band.dispersion on # on|off, default=off
<Band.KPath.UnitCell
10.734 0.00 0.00
0.00 10.734 0.00
0.00 0.00 10.734
Band.KPath.UnitCell>
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.Nkpath 5
<Band.kpath
25 0.0 0.0 0.0 1.0 0.0 0.0 g X
25 1.0 0.0 0.0 1.0 0.5 0.0 X W
25 1.0 0.5 0.0 0.5 0.5 0.5 W L
25 0.5 0.5 0.5 0.0 0.0 0.0 L g
25 0.0 0.0 0.0 1.0 0.0 0.0 g X
Band.kpath>
#
# MO output
#
MO.fileout off # on|off
num.HOMOs 4 # default=2
num.LUMOs 1 # default=2
MO.Nkpoint 1 # default=1
<MO.kpoint
0.0 0.0 0.0
MO.kpoint>
#
# DOS and PDOS
#
Dos.fileout off # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 12 12 12 # default = Kgrid1 Kgrid2 Kgrid3
HS.fileout off # on|off, default=off
Wannier.Func.Calc on
Wannier.Func.Num 4
Wannier.Outer.Window.Bottom -14.0
Wannier.Outer.Window.Top 0.0
Wannier.Inner.Window.Bottom 0.0
Wannier.Inner.Window.Top 0.0
Wannier.Initial.Guess on
Wannier.Initial.Projectors.Unit FRAC # AU, ANG or FRAC
#proj-sp3 0.25 0.25 0.25 0.0 0.0 -1.0 -1.0 0.0 0.0
<Wannier.Initial.Projectors
proj-s 0.125 0.125 0.125 0.0 0.0 1.0 1.0 0.0 0.0
proj-s -0.375 0.125 0.125 0.0 0.0 1.0 1.0 0.0 0.0
proj-s 0.125 -0.375 0.125 0.0 0.0 1.0 1.0 0.0 0.0
proj-s 0.125 0.125 -0.375 0.0 0.0 1.0 1.0 0.0 0.0
Wannier.Initial.Projectors>
# Si1-s 1.275 1.275 1.275 0.0 0.0 1.0 1.0 0.0 0.0
# Si1-s -1.275 -1.275 1.275 0.0 0.0 1.0 1.0 0.0 0.0
# Si1-s -1.275 1.275 -1.275 0.0 0.0 1.0 1.0 0.0 0.0
# Si1-s 1.275 -1.275 -1.275 0.0 0.0 1.0 1.0 0.0 0.0
Wannier.Kgrid 8 8 8
Wannier.MaxShells 12
Wannier.Interpolated.Bands on # on|off, default=off
Wannier.Function.Plot on # on|off, default=off
Wannier.Function.Plot.SuperCells 1 1 1 # default=0 0 0
Wannier.Dis.Mixing.Para 0.5
Wannier.Dis.Conv.Criterion 1e-12
Wannier.Dis.SCF.Max.Steps 200
Wannier.Minimizing.Max.Steps 100
Wannier.Minimizing.Scheme 2
Wannier.Minimizing.StepLength 2.0
Wannier.Minimizing.Secant.Steps 5
Wannier.Minimizing.Secant.StepLength 2.0
Wannier.Minimizing.Conv.Criterion 1e-10
Wannier.Readin.Overlap.Matrix off
|
