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DOS and Band structure plotting
Posted: Sat Oct 22, 2011 11:46 pm
by agupta16
Hi,
i am a new user and would like to know if there is any freeware available which can plot DOS and Band diagram using DOSCAR and EIGENVAL files in windows platform ?
TIA
DOS and Band structure plotting
Posted: Sun Oct 23, 2011 11:42 am
by ehftz943315
You can use codes many graphical codes,like ORIGIN for this, if you have licence. You will have to reformat VASP output files for this. Even Exel is suitable enough at least for DOS.
In Unix/Linux : see
http://theory.cm.utexas.edu/henkelman/code/
Also :
http://www.geocities.jp/kmo_mma/crystal/en/vesta.html - for charge and spin densities
DOS and Band structure plotting
Posted: Mon Oct 24, 2011 11:32 pm
by agupta16
Thank you so much for your help. I actually found a program called wxDragon which can help me plot DOS and band structure. I can view the DOS without any problem but somehow the band structure plot is not in accordance with the coordinates I specify in KPOINTS file. Specifically I am getting only gamma to some Z point and that's it. I am posting my KPOINTS file here just to be sure if I have everthing right. I would really appreciate if somebody could help me identify the error.
high symmtery
11
Line Mode
reciprocal
0.0 0.0 0.0 !G
0.0 0.0 0.5 !A
0.0 0.0 0.5 !A
0.33333 0.33333 0.5 !H
0.33333 0.33333 0.5 !H
0.33333 0.33333 0.0 !K
0.33333 0.33333 0.0 !K
0.0 0.0 0.0 !G
DOS and Band structure plotting
Posted: Mon Oct 24, 2011 11:33 pm
by agupta16
Also , my INCAR file is as below.
PREC = Normal
ENCUT = 520.000
IBRION = -1
NSW = 0
ALGO = Normal (blocked Davidson)
NELM = 60
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 11
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
RWIGS = 1.25 0.73
LORBIT = 11