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#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name dia8-va
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (1-3)
#
# restart using a restart file, *.rst
#
scf.restart off # on|off,default=off
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
C02 C02-s2p2 C02
C C5.0-s2p2 C_CA13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 8
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C02 0.000000000 0.000000000 0.000000000 2.2 2.0
2 C 0.000000000 1.783500000 1.783500000 2.0 2.0
3 C 1.783500000 0.000000000 1.783500000 2.0 2.0
4 C 1.783500000 1.783500000 0.000000000 2.0 2.0
5 C 0.891750000 0.891750000 0.891750000 2.0 2.0
6 C 0.891750000 2.675250000 2.675250000 2.0 2.0
7 C 2.675250000 0.891750000 2.675250000 2.0 2.0
8 C 2.675250000 2.675250000 0.891750000 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
3.567000000 0.000000000 0.000000000
0.000000000 3.567000000 0.000000000
0.000000000 0.000000000 3.567000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization on # On|Off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 120.0 # default=150 (Ry)
scf.maxIter 120 # default=40
scf.EigenvalueSolver band # Recursion|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 7 7 7 # means 4x4x4
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 0.200 # default=0.40
scf.Mixing.History 6 # default=5
scf.Mixing.StartPulay 12 # default=6
scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)
#
# 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
orbitalOpt.InitCoes Symmetrical # Symmetrical|Free
orbitalOpt.initPrefactor 0.1 # default=0.1
orbitalOpt.scf.maxIter 15 # default=12
orbitalOpt.MD.maxIter 4 # default=5
orbitalOpt.per.MDIter 4 # 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 1 # default=2
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 3 # default=7
MD.maxIter 100 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
#
# Band dispersion
#
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.dispersion off # on|off, default=off
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=1
num.LUMOs 1 # default=1
MO.Nkpoint 2 # default=1
<MO.kpoint
0.0 0.0 0.0
0.3 0.0 0.0
MO.kpoint>
#
# DOS and PDOS
#
Dos.fileout on # on|off, default=off
Dos.Erange -10.0 10.0 # default = -20 20
Dos.Kgrid 11 11 11 # default = Kgrid1 Kgrid2 Kgrid3
|
