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#
# Find maximally localized wannier function from six molecular orbitals of Benezene
#
#
#
# SCF calculation of a Benzene molecule by the LDA
# and the cluster method
#
System.CurrrentDirectory ./ # default=./
System.Name Benzene
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 4
<Definition.of.Atomic.Species
H H5.0-s2p1 H_CA13
C C5.0-s2p2d1 C_CA13
Cpro C5.0-s1p1 C_CA13
Hpro H5.0-s1 H_CA13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 12
toms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 4.60890000000000 6.00000000000000 6.00000000000000 2.00 2.00
2 C 5.30445000000000 7.20473000000000 6.00000000000000 2.00 2.00
3 C 6.69555000000000 7.20473000000000 6.00000000000000 2.00 2.00
4 C 7.39110000000000 6.00000000000000 6.00000000000000 2.00 2.00
5 C 6.69555000000000 4.79527000000000 6.00000000000000 2.00 2.00
6 C 5.30445000000000 4.79527000000000 6.00000000000000 2.00 2.00
7 H 3.51418000000000 6.00000000000000 6.00000000000000 0.50 0.50
8 H 8.48582000000000 6.00000000000000 6.00000000000000 0.50 0.50
9 H 4.75709000000000 8.15278500000000 6.00000000000000 0.50 0.50
10 H 7.24291000000000 8.15278500000000 6.00000000000000 0.50 0.50
11 H 7.24291000000000 3.84721500000000 6.00000000000000 0.50 0.50
12 H 4.75709000000000 3.84721500000000 6.00000000000000 0.50 0.50
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
12.0 0.0 0.0
0.0 12.0 0.0
0.0 0.0 12.0
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 350.0 # default=150 (Ry)
scf.maxIter 50 # default=40
scf.EigenvalueSolver Cluster # DC|GDC|Cluster|Band
scf.Kgrid 1 1 1 # 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)
#
# MO output
#
MO.fileout off # on|off
num.HOMOs 5 # default=2
num.LUMOs 6 # 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 1 1 1 # default = Kgrid1 Kgrid2 Kgrid3
HS.fileout off # on|off, default=off
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
2 0.0 0.0 0.0 0.0 0.0 0.5 g X
Band.kpath>
Wannier.Func.Calc on
Wannier.Func.Num 6
Wannier.Outer.Window.Bottom -6.0
Wannier.Outer.Window.Top 6.8
Wannier.Inner.Window.Bottom 0.0
Wannier.Inner.Window.Top 0.0
Wannier.Initial.Guess on
Wannier.Initial.Projectors.Unit ANG # AU, ANG or FRAC
<Wannier.Initial.Projectors
Cpro-pz 4.60890000 6.000000 6.00000000 0.0 0.0 1.0 1.0 0.0 0.0
Cpro-pz 5.30445000 7.204730 6.00000000000000 0.0 0.0 1.0 1.0 0.0 0.0
Cpro-pz 6.69555000 7.204730 6.00000000000000 0.0 0.0 1.0 1.0 0.0 0.0
Cpro-pz 7.3911000 6.000000 6.00000000000000 0.0 0.0 1.0 1.0 0.0 0.0
Cpro-pz 6.69555000 4.795270 6.00000000000000 0.0 0.0 1.0 1.0 0.0 0.0
Cpro-pz 5.30445000 4.795270 6.00000000000000 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 1 1 1
Wannier.MaxShells 12
Wannier.Interpolated.Bands on # on|off, default=off
Wannier.Function.Plot on # on|off, default=off
Wannier.Function.Plot.SuperCells 0 0 0 # default=0 0 0
Wannier.Dis.Mixing.Para 0.5
Wannier.Dis.Conv.Criterion 1e-11
Wannier.Dis.SCF.Max.Steps 38000
Wannier.Minimizing.Max.Steps 3000
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-11
Wannier.Readin.Overlap.Matrix off
scf.restart off
|
