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plotting band strucutre of cdte
Date: 2007/12/06 18:38
Name: asaaravind   <mails2asa@gmail.com>

dear professor,

I am trying to plot the band strucure of cdte,
but after plotting using gnuplot,
I am not getting any dispersion, just horizontal lines are coming in the plot.
Can anybody please tell me wha is wrong in my input?
my input file is given below,

System.CurrrentDirectory ./ # default=./
System.Name cdte
DATA.PATH /home/opt/openmx/DFT_DATA
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)


Species.Number 2
<Definition.of.Atomic.Species
Cd Cd6.5-s11p11d11 Cd_PBE
Te Te6.5-s11p11d11 Te_PBE
Definition.of.Atomic.Species>

Atoms.Number 8
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Cd 0.0 0.0 0.0 9.0 9.0
2 Cd 0.0 0.5 0.5 9.0 9.0
3 Cd 0.5 0.0 0.5 9.0 9.0
4 Cd 0.5 0.5 0.0 9.0 9.0
5 Te 0.75 0.25 0.25 8.0 8.0
6 Te 0.25 0.25 0.75 8.0 8.0
7 Te 0.25 0.75 0.25 8.0 8.0
8 Te 0.75 0.75 0.75 8.0 8.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
6.7 0.0 0.0
0.0 6.7 0.0
0.0 0.0 6.7
Atoms.UnitVectors>

Scf.type GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization Off # On|Off|NC
scf.partialCoreCorrection Off # On|Off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 300 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 7 7 7 # means n1 x n2 x n3
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 0.400 # default=0.40
scf.Kerker.factor 6.0
scf.Mixing.History 5 # default=5
scf.Mixing.StartPulay 6 # default=6
scf.Mixing.EveryPulay 8
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx

1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 3600.0 # default=3600 (Ry)

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 10000 # default=1000000
orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)^2

CntOrb.fileout off # on|off, default=off
Num.CntOrb.Atoms 1 # default=1
<Atoms.Cont.Orbitals
1
Atoms.Cont.Orbitals>


orderN.HoppingRanges 7.0 # default=5.0 (Ang)
orderN.NumHoppings 2 # default=2
MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH# Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 3 # default=7
MD.Opt.StartDIIS 6 # default=5
MD.Opt.EveryDIIS 10 # default=10
MD.maxIter 10 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)

Band.dispersion on # on|off, default=off

Band.Nkpath 3
<Band.kpath
5 0.5 0.5 0.5 0.0 0.0 0.0 L g
5 0.0 0.0 0.0 0.5 0.5 0.0 g X
5 0.5 0.5 0.0 0.0 0.0 0.0 X g
Band.kpath>
scf.restart off # on|off,default=off
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
0.0 0.0 0.2
MO.kpoint>

Dos.fileout off # on|off, default=off
Dos.Erange -10.0 10.0 # default = -20 20
Dos.Kgrid 12 12 12 # default = Kgrid1 Kgrid2 Kgrid3

HS.fileout off # on|off, default=off

Thanks in advance,
asa
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