band structure of YN |
- Date: 2012/09/10 19:28
- Name: IDRIS
<idris.09@gmail.com>
- Dear openmx users
i am not getting the exact band structure of the system YN.
My input file is as:
pecies.Number 2
<Definition.of.Atomic.Species
Y Y7.5-s2p1d1 Y_CA
N N5.0-s1p1 N_CA
Definition.of.Atomic.Species>
#
# Atoms2
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Y 0.0000 0.0000 0.0000 5.5 5.5
2 N 0.5000 0.5000 0.5000 2.5 2.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
2.4385 2.4385 0.0000
2.4385 0.0000 2.4385
0.0000 2.4385 2.4385
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.SpinOrbit.Coupling off # On|Off, default=off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 100.0 # default=150 (Ry)
scf.maxIter 40 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 4 4 4 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.20 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.500 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 7 # default=6
scf.criterion 1.0e-12 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,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|Unrestricted|Restricted|species
orbitalOpt.InitCoes Symmetrical # Symmetrical|Free
orbitalOpt.initPrefactor 0.1 # default=0.1
orbitalOpt.scf.maxIter 12 # default=12
orbitalOpt.MD.maxIter 2 # default=5
orbitalOpt.per.MDIter 2 # default=1000000
orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)
#
# 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|DIIS|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
4.877 0.000 0.000
0.000 4.877 0.000
0.000 0.000 4.877
Band.KPath.UnitCell>
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.Nkpath 5
<Band.kpath
25 0.0 0.0 0.0 1.0 0.0 0.0 g X
25 1.0 0.0 0.0 1.0 0.5 0.0 X W
25 1.0 0.5 0.0 0.5 0.5 0.5 W L
25 0.5 0.5 0.5 0.0 0.0 0.0 L g
25 0.0 0.0 0.0 1.0 0.0 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 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 -20.0 20.0 # default = -20 20
Dos.Kgrid 12 12 12 # default = Kgrid1 Kgrid2 Kgrid3
i am using openmx 3.5
i have used several basis sets too and tried for different kgrids also.
please give me the suggestions if i need to take into account U-values also.
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Re: band structure of YN