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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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