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
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#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name coo
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (1-3)
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
Co Co6.0S-s2p2d2f1 Co_CA13S
O O5.0-s2p2d1 O_CA13
Definition.of.Atomic.Species>
<Hubbard.U.values # eV
Co 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 7.0 2d 0.0 1f 0.0
O 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 0.0
Hubbard.U.values>
#
# Atoms
#
Atoms.Number 4
Atoms.SpeciesAndCoordinates.Unit AU # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=AU
1 Co 0.000 0.000 0.000 9.0 6.0 120.0 60.0 10.11383 224.99999 0 off
2 Co 4.025 4.025 0.000 6.0 9.0 120.0 60.0 169.88617 44.99999 0 off
3 O 4.025 0.000 0.000 3.0 3.0 0.0 0.0 90.14325 134.70948 0 off
4 O 4.025 4.025 4.025 3.0 3.0 0.0 0.0 90.21240 -44.49269 0 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit AU # Ang|AU
<Atoms.UnitVectors # unit=AU
8.050 4.025 4.025
4.025 8.050 4.025
4.025 4.025 8.050
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LSDA-CA # LDA|LSDA
scf.Hubbard.U on # On|Off , default=off
scf.Hubbard.Occupation dual # onsite|full|dual, default=dual
scf.SpinPolarization nc # On|Off
scf.SpinOrbit.Coupling on # On|Off, default=off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 210.0 # default=150 (Ry)
scf.maxIter 200 # default=40
scf.EigenvalueSolver band # Recursion|Cluster|Band
scf.Kgrid 5 5 5 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.010 # default=0.001
scf.Max.Mixing.Weight 0.250 # default=0.40
scf.Mixing.History 30 # default=5
scf.Mixing.StartPulay 12 # default=6
scf.criterion 1.0e-5 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.NC.Zeeman.Spin off # on|off, default=off
scf.NC.Mag.Field.Spin 1.0e+2 # default=0.0(Tesla)
scf.NC.Zeeman.Orbital off # on|off, default=off
scf.NC.Mag.Field.Orbital 1.0e+1 # default=0.0(Tesla)
#
# Voronoi Charge
#
Voronoi.Charge on # default = Off
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Constant_Energy_MD|Opt
MD.maxIter 1 # default=1
MD.TimeStep 0.01 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
#
# restarting using a restart file, *.rst
#
scf.restart off # on|off , default=off
#
# MO output
#
MO.fileout off # on|off
num.HOMOs 1 # default=1
num.LUMOs 1 # default=1
MO.Nkpoint 1 # default=1
<MO.kpoint
0.0 0.0 0.0
MO.kpoint>
#
# Band dispersion
#
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.dispersion off # on|off, default=off
Band.Nkpath 2
<Band.kpath
15 1.0 1.0 1.0 0.0 0.0 0.0 111 g
15 0.0 0.0 0.0 1.0 0.0 0.0 g X
Band.kpath>
#
# DOS and LDOS
#
Dos.fileout off # on|off , default=off
Dos.Erange -10.0 10.0 # default = -20 20
Dos.Kgrid 9 9 9 # default = Kgrid1 Kgrid2 Kgrid3
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