problem with graphene |
- Date: 2014/09/12 20:44
- Name: Nehmat
- Hello;
I am a beginner and need your guidance, if it is possible. Thanks in advance.
I have a question regards bandstructure of Graphene. I have the error of the input file. I executed the example symGra.dat but it does not converge.
I need a sample file for bandstucture of graphene. My file is as follows:
Species.Number 1
<Definition.of.Atomic.Species
C C6.0-s2p2d1 C_CA13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 0.000 0.000 0.000 2 2
2 C 1.420282 0.000 0.000 2 2
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
2.130423 1.230000293 0.0000000000000000
2.130423 -1.230000293 0.0000000000000000
0.0000000000000000 0.0000000000000000 20.0000000000000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
#scf.energycutoff 150.0 # default=150 (Ry)
scf.Ngrid 27 27 27
scf.maxIter 100 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 11 11 1 # means n1 x n2 x n3
scf.ProExpn.VNA off # default=on
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.30 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.700 # default=0.40
scf.Mixing.History 10 # default=5
scf.Mixing.StartPulay 15 # default=6
scf.Mixing.EveryPulay 1 # default=5
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, 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|species|atoms
orbitalOpt.Opt.Method DIIS # DIIS|EF
orbitalOpt.HistoryPulay 20 # default=30
orbitalOpt.StartPulay 8 # default=1
orbitalOpt.scf.maxIter 40 # default=40
orbitalOpt.Opt.maxIter 100 # default=100
orbitalOpt.per.MDIter 20 # default=1000000
orbitalOpt.criterion 1.0e-4 # default=1.0e-4
#
# 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 nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
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
2.4600 0.00 0.00
0.00 2.4600 0.00
0.00 0.00 1.00
Band.KPath.UnitCell>
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.Nkpath 3
<Band.kpath
60 1.474178404 0.851117298 0.0 0.0 0.0 0.0 K G
60 0.0 0.0 0.0 1.474178404 0.0 0.0 G M
60 1.474178404 0.0 0.0 1.474178404 0.851117298 0.0 M K
Band.kpath>
#
# MO output
#
MO.fileout off # on|off
num.HOMOs 1 # default=2
num.LUMOs 1 # default=2
MO.Nkpoint 2 # default=1
<MO.kpoint
0.0 0.0 0.0
0.0 0.0 0.2
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 1 # default = Kgrid1 Kgrid2 Kgrid3
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