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#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Cr2
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
Cr Cr6.0-s2p1d1 Cr_CA13
Definition.of.Atomic.Species>
<Hubbard.U.values # eV
Cr 1s 0.0 2s 0.0 1p 1.0 1d 0.0
Hubbard.U.values>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Cr 0.00000 0.00000 0.00000 5.0 9.0 10.0 19.0 10.0 19.0 1 off
2 Cr 1.80000 0.20000 -0.20000 9.0 5.0 10.0 19.0 10.0 19.0 1 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
#<Atoms.UnitVectors
# 10.0 0.0 0.0
# 0.0 10.0 0.0
# 0.0 0.0 10.0
#Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization nc # On|Off|NC
scf.Hubbard.U on # On|Off , default=off
scf.Hubbard.Occupation dual # onsite|full|dual, default=dual
scf.SpinOrbit.Coupling on # On|Off, default=off
scf.Constraint.NC.Spin on # On|Off, default=off
scf.Constraint.NC.Spin.v 0.1 # default=0.0 (eV)
scf.ElectronicTemperature 10.0 # default=300 (K)
scf.energycutoff 120.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver cluster # Recursion|Cluster|Band
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.0100 # default=0.30
scf.Min.Mixing.Weight 0.0100 # default=0.001
scf.Max.Mixing.Weight 0.3000 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 15 # default=6
scf.criterion 1.0e-12 # default=1.0e-6 (Hartree)
scf.Electric.Field 0.0 0.0 0.0 # default=0 0 0 (GV/m)
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstevx
#
# 1D FFT
#
1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 3000.0 # 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 15 # default=12
orbitalOpt.MD.maxIter 10 # 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 4.0 # default=5.0 (Ang)
orderN.NumHoppings 1 # default=2
#
# restart using *.rst
#
scf.restart off # on|off, default=off
#
# MD or Geometry Optimization
#
MD.Type opt # Nomd|Constant_Energy_MD|Opt
MD.maxIter 1 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
#
# MO output
#
MO.fileout off # on|off, default=off
num.HOMOs 1 # default=1
num.LUMOs 1 # default=1
#
# DOS and PDOS
#
Dos.fileout off # on|off, default=off
Dos.Erange -10.0 10.0 # default = -20 20
Dos.Kgrid 1 1 1 # default = Kgrid1 Kgrid2 Kgrid3
#
# output Hamiltonian and overlap
#
HS.fileout on # on|off, default=off
|
