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#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name VBz
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 5
<Definition.of.Atomic.Species
H H5.0-s2p2 H_PBE13
C C5.0-s2p2d1 C_PBE13
V V6.0-s2p2d2f1 V_PBE13
Cpro C5.0-s1p1d1 C_PBE13
Vpro V6.0-s1p1d1 V_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 13
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU|FRAC
<Atoms.SpeciesAndCoordinates
1 C 7.02378 8.50000 0.00000 2.0 2.0
2 C 7.76209 9.77664 0.00000 2.0 2.0
3 C 9.23791 9.77664 0.00000 2.0 2.0
4 C 9.97623 8.50000 0.00000 2.0 2.0
5 C 9.23791 7.22336 0.00000 2.0 2.0
6 C 7.76209 7.22336 0.00000 2.0 2.0
7 H 5.90182 8.50000 0.00000 0.5 0.5
8 H 11.09818 8.50000 0.00000 0.5 0.5
9 H 7.20054 10.74840 0.00000 0.5 0.5
10 H 9.79946 10.74840 0.00000 0.5 0.5
11 H 9.79946 6.25160 0.00000 0.5 0.5
12 H 7.20054 6.25160 0.00000 0.5 0.5
13 V 8.50000 8.50000 1.65000 8.0 5.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
17.0 0.0 0.0
0.0 17.0 0.0
0.0 0.0 3.30
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization on # On|Off|NC
scf.ElectronicTemperature 100.0 # default=300 (K)
scf.energycutoff 250.0 # default=150 (Ry)
scf.maxIter 60 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.Kgrid 1 1 21 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.10 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.200 # default=0.40
scf.Kerker.factor 5.0 # default=1.0
scf.Mixing.History 30 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.Mixing.EveryPulay 1 # default=5
scf.criterion 1.0e-8 # 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 2500.0 # 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 7 # default=5
orbitalOpt.per.MDIter 20 # 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 6.0 # default=5.0 (Ang)
orderN.NumHoppings 2 # default=2
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 7 # default=7
MD.Opt.StartDIIS 5 # default=5
MD.maxIter 1 # default=1
MD.TimeStep 1.0 # 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 10 # default=1
num.LUMOs 10 # default=1
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 -10.0 10.0 # default = -20 20
Dos.Kgrid 1 1 51 # default = Kgrid1 Kgrid2 Kgrid3
#
# 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
51 0.0 0.0 0.0 0.0 0.0 0.5 g X
Band.kpath>
#
# output Hamiltonian and overlap
#
HS.fileout off # on|off, default=off
#Voronoi.charge on
Wannier.Func.Calc on
Wannier.Func.Num 11
Wannier.Outer.Window.Bottom -8.7
Wannier.Outer.Window.Top 6.0
Wannier.Inner.Window.Bottom -4.0
Wannier.Inner.Window.Top 0.0
Wannier.Initial.Guess on
Wannier.Initial.Projectors.Unit ANG # AU, ANG or FRAC
<Wannier.Initial.Projectors
Cpro-pz 7.02378 8.50000 0.00000 0.0 0.0 1.0 1.0 0.0 0.0
Cpro-pz 7.76209 9.77664 0.00000 0.0 0.0 1.0 1.0 0.0 0.0
Cpro-pz 9.23791 9.77664 0.00000 0.0 0.0 1.0 1.0 0.0 0.0
Cpro-pz 9.97623 8.50000 0.00000 0.0 0.0 1.0 1.0 0.0 0.0
Cpro-pz 9.23791 7.22336 0.00000 0.0 0.0 1.0 1.0 0.0 0.0
Cpro-pz 7.76209 7.22336 0.00000 0.0 0.0 1.0 1.0 0.0 0.0
Vpro-d 8.5 8.5 1.65 0.0 0.0 1.0 1.0 0.0 0.0
Wannier.Initial.Projectors>
Wannier.Kgrid 2 2 20
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 1 # default=0 0 0
Wannier.Dis.Mixing.Para 0.5
Wannier.Dis.Conv.Criterion 1e-10
Wannier.Dis.SCF.Max.Steps 5000
Wannier.Minimizing.Max.Steps 800
Wannier.Minimizing.Scheme 2
Wannier.Minimizing.StepLength 2.0
Wannier.Minimizing.Secant.Steps 2
Wannier.Minimizing.Secant.StepLength 2.0
Wannier.Minimizing.Conv.Criterion 1e-10
Wannier.Readin.Overlap.Matrix off
|
