problem with band interpolation using HS.out |
- Date: 2014/09/05 04:58
- Name: M. Chen
<chen59@uwm.edu>
- Dear Prof. Dr. Ozaki,
I have a problem with interpolating energy bands using the Hamiltonian and overlap matrices (stored in HS.out). I have done a few tests. For some of them the interpolated bands agree well with those obtained from direct openmx calculations. However, for some of them such as graphene, graphite and silicene the interpolated bands looks wrong. My guess is that the problem may be related to the FFT from k-space to real space for the hopping and overlap parameters. What should I have to do regarding the SCF openmx calculation in order to generate the hopping and overlap parameters for a good interpolation? Here I list the settings I am using for graphene in the minimal basis (only for a test, although I know the bands may not be accurate). Your help will be appreciated.
Best,
M. Chen
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name graphene
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (1-3)
DATA.PATH $PATH2OPENMX/DFT_DATA11
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
C C6.0-s1p1 C_PBE11
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU|FRAC
<Atoms.SpeciesAndCoordinates
1 C 0.00000000 -1.42028166 9.84000000 2 2
2 C 0.00000000 1.42028166 9.84000000 2 2
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
1.23000000 -2.13042249 0.00000000
1.23000000 2.13042249 0.00000000
0.00000000 0.00000000 19.68000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA
scf.Hubbard.U Off # On|Off , default=off
scf.Hubbard.Occupation dual # onsite|full|dual, default=onsite
scf.SpinPolarization Off # On|Off
scf.partialCoreCorrection On # On|Off
scf.ElectronicTemperature 100.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver band # Recursion|Cluster|Band
scf.Kgrid 24 24 1 # means 4x4x4
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.01 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.30 # default=0.40
scf.Kerker.factor 3.00 # default=1.00
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 12 # default=6
scf.Mixing.EveryPulay 1 # default=5
scf.criterion 1.0e-8 # 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=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 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)^2
#
# output of contracted orbitals
#
CntOrb.fileout off # on|off , default=off
Num.CntOrb.Atoms 2 # default=1
<Atoms.Cont.Orbitals
1
2
Atoms.Cont.Orbitals>
#
# SCF Order-N
#
orderN.HoppingRanges 7.0 # 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 0.05 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
#
# restarting using a restart file, *.rst
#
scf.restart off # on|off , default=off
#
# Band dispersion
#
Band.dispersion on # on|off, default=off
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.Nkpath 3
<Band.kpath
40 0.00000 0.000000 0.000000 0.50000 0.000000 0.000000 G M
40 0.50000 0.000000 0.000000 0.33333 0.333333 0.000000 M K
40 0.33333 0.333333 0.000000 0.00000 0.000000 0.000000 K G
Band.kpath>
#
# MO output
#
MO.fileout off # on|off
num.HOMOs 1 # default=1
num.LUMOs 1 # default=1
MO.Nkpoint 1 # default=1
<MO.kpoint
0.0 0.0 0.0
MO.kpoint>
#
# DOS and LDOS
Dos.fileout off # on|off , default=off
Dos.Erange -8.0 8.0 # default = -20 20
Dos.Kgrid 24 24 1 # default = Kgrid1 Kgrid2 Kgrid3
#
# output Hamiltonian and overlap
#
HS.fileout on # on|off, default=off
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Re: problem with band interpolation using HS.out