DOS and Band structure plotting

Message

agupta16 · #1 Post by **agupta16** » Sat Oct 22, 2011 11:46 pm

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

ehftz943315 · #2 Post by **ehftz943315** » Sun Oct 23, 2011 11:42 am

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

agupta16 · #3 Post by **agupta16** » Mon Oct 24, 2011 11:32 pm

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

agupta16 · #4 Post by **agupta16** » Mon Oct 24, 2011 11:33 pm

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