1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194
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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
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