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#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name symGra
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
C C6.0-s2p2d1 C_CA13
C1 C6.0-s1p1 C_CA13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C 0.333333333 -0.333333333 0.0000000000 2 2 0 0 0 0 0 off
2 C -0.333333333 0.333333333 0.0000000000 2 2 0 0 0 0 0 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
2.1161095828515917 -1.2217364373220367 0.0000000000000000
0.0000000000000000 2.4434728746440735 0.0000000000000000
0.0000000000000000 0.0000000000000000 20.0000000000000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.SpinOrbit.Coupling off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 200 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.Kgrid 10 10 1 # means 4x4x4
scf.Mixing.Type Rmm-Diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.30 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.400 # default=0.40
scf.Mixing.History 15 # default=5
scf.Mixing.StartPulay 8 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, 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
orbitalOpt.InitCoes Symmetrical # Symmetrical|Free
orbitalOpt.initPrefactor 0.1 # default=0.1
orbitalOpt.scf.maxIter 15 # default=12
orbitalOpt.MD.maxIter 10 # default=5
orbitalOpt.per.MDIter 10000 # default=1000000
orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)^2
#
#
# 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 7.0 # default=5.0 (Ang)
orderN.NumHoppings 2 # default=2
#
# restart using *.rst
#
scf.restart off
#
# MD or Geometry Optimization
#
MD.Type Nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 200 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 2.0e-4 # default=1.0e-4 (Hartree/bohr)
#
# MO output
#
MO.fileout on # on|off, default=off
num.HOMOs 4 # default=1
num.LUMOs 4 # default=1
MO.Nkpoint 3
<MO.kpoint
0.0 0.0 0.0
0.5 0 0
0.3333333333333 0.3333333333333 0.0
MO.kpoint>
#
# Band structure
#
Band.dispersion on # on|off, default=off
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.Nkpath 3
<Band.kpath
60 0.3333333333333 0.3333333333333 0.0 0.0 0.0 0.0 K G
60 0.0 0.0 0.0 0.5 0.0 0.0 G X
60 0.5 0.0 0.0 0.3333333333333 0.3333333333333 0.0 X K
Band.kpath>
#
# DOS and PDOS
#
Dos.fileout off # on|off, default=off
Dos.Erange -40.0 40.0 # default = -20 (eV) 20 (eV)
Dos.Kgrid 30 30 1 # default = Kgrid1 Kgrid2 Kgrid3
HS.fileout off
Wannier.Func.Calc on
Wannier.Func.Num 8
Wannier.Outer.Window.Bottom -25
Wannier.Outer.Window.Top 30
Wannier.Inner.Window.Bottom -25.0
Wannier.Inner.Window.Top 0.0
Wannier.Initial.Guess on
Wannier.Initial.Projectors.Unit FRAC # AU, ANG or FRAC
<Wannier.Initial.Projectors
C1-sp2 0.333333333 -0.333333333 0.00000000000000 0.0 0.0 1.0 -1.0 0.0 0.0
C1-pz 0.333333333 -0.333333333 0.00000000000000 0.0 0.0 1.0 -1.0 0.0 0.0
C1-sp2 -0.333333333 0.333333333 0.00 0.0 0.0 1.0 1.0 0.0 0.0
C1-pz -0.333333333 0.333333333 0.00 0.0 0.0 1.0 1.0 0.0 0.0
Wannier.Initial.Projectors>
Wannier.Kgrid 8 8 1
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 0 # default=0 0 0
Wannier.Dis.Mixing.Para 0.5
Wannier.Dis.Conv.Criterion 1e-12
Wannier.Dis.SCF.Max.Steps 1000
Wannier.Minimizing.Max.Steps 500
Wannier.Minimizing.Scheme 2 #0---SD 1 --- CG 2--- SD first then CG
Wannier.Minimizing.StepLength 1.0
Wannier.Minimizing.Secant.Steps 2
Wannier.Minimizing.Secant.StepLength 3.0
Wannier.Minimizing.Conv.Criterion 1e-12
Wannier.Readin.Overlap.Matrix off
|
