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#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name fecrh
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (1-3)
#
# Definition of Atomic Species
#
Species.Number 3
<Definition.of.Atomic.Species
Fe Fe6.0S-s1p1d1 Fe_PBE13S
Cr Cr6.0-s2p1d1 Cr_PBE13
H H5.0-s1 H_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 3
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Fe 0.000 0.000 0.000 8.0 6.0
2 Cr 1.300 0.900 -0.900 5.0 9.0
3 H -1.000 -0.400 -0.200 0.5 0.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
#<Atoms.UnitVectors
# 12.0000 0.0000 0.0000
# 0.0000 12.0000 0.0000
# 0.0000 0.0000 12.0000
#Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization on # On|Off
scf.ElectronicTemperature 5.0 # default=300 (K)
scf.energycutoff 130.0 # default=150 (Ry)
scf.maxIter 200 # default=40
scf.EigenvalueSolver cluster # Recursion|Cluster|Band
scf.Kgrid 11 11 11 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.100 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 50 # default=6
scf.criterion 1.0e-10 # default=1.0e-6 (Hartree)
#
# 1D FFT
#
1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 3600.0 # default=3DFFT.EnergyCutoff*3.0 (Ry)
#
# Orbital Optimization
#
orbitalOpt.Method off # Off|Unrestricted|Restricted
orbitalOpt.InitCoes Symmetrical # Symmetrical|Free
orbitalOpt.initPrefactor 0.1 # default=0.1
orbitalOpt.scf.maxIter 30 # default=12
orbitalOpt.MD.maxIter 20 # default=5
orbitalOpt.per.MDIter 2 # 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 6.3 # default=5.0 (Ang)
orderN.NumHoppings 2 # default=2
orderN.KrylovH.order 500 # default=400
orderN.recalc.EM off
#
# restart using *.rst
#
scf.restart off # on|off, default=off
#
# MD or Geometry Optimization
#
MD.Type opt # Nomd|Constant_Energy_MD|Opt
MD.maxIter 100 # 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 off # on|off, default=off
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.Nkpath 5
<Band.kpath
15 0.0 0.0 0.0 1.0 0.0 0.0 g X
15 1.0 0.0 0.0 1.0 0.5 0.0 X W
15 1.0 0.5 0.0 0.5 0.5 0.5 W L
15 0.5 0.5 0.5 0.0 0.0 0.0 L g
15 0.0 0.0 0.0 1.0 1.0 0.0 g X
Band.kpath>
#
# MO output
#
MO.fileout off # on|off
num.HOMOs 1 # 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
|
