Dear all,
I am facing inconsistency between my DOS and band structures calculated from VASP. I have used the same algorithm IBRION = -1 and ISIF = 0, but ISMEAR = -5 for DOS and 0 for bands. From these settings, my DOS calculations show a Fermi energy of 4.4669, while bands are showing a value of 4.1753, the difference is pretty understandable, but behaviors are also different, like for DOS, CBM is touching the Fermi level, while in bands it is around 0.28 eV away from the Fermi level. If I subtract the DOS and band calculated fermi energy from my band structure data, then their behavior is matching, but what is the need of doing so? Can somebody please suggest that what can be the possible reasons for the same or where I am doing wrong?
Thanks in advance!
Payal Wadhwa I think the Fermi energy in the band structure calculation is not accurate as you are not sampling the whole BZ. The Fermi energy calculated in DOS is usually more accurate as one normally uses a denser kmesh to do a DOS calculation sampling the full BZ. So, in my opinion, you should stick to the Fermi energy value calculated in DOS.
Hope it helps. Thanks!
Payal Wadhwa , I was also facing the same problem however I am using CRYSTAL 17 program. This type of problem was there when I was calculating BAND structure and DOS at the same time parallelly. Now I first calculate the BAND and after that DOS and never face such kind of problem.
Dear Shrish Nath Upadhyay Thank you for your response, but we do calculate bands and DOS separately in VASP, so there is no point in calculating bands first than DOS, which might have resolved your issue in CRYSTAL. anyways, thanks for your suggestion.
Payal Wadhwa Hello, I got the same inconsistency between the DOS plot and band structure calculated from VASP. Can you please share your knowledge
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