[Wien] Mismatch in the Fermi level between Wien2K open core calculations and VASP

[Laurence Marks]

If the DOS, both occupied and unoccupied match, the Fermi energy must.
Probably a difference in definition and/or smearing. Or you are losing
electrons somehow.

On Thu, Jan 30, 2020 at 12:55 PM Anup Shakya <npshakya31 at gmail.com> wrote:

> Dear Prof. Blaha,
>
> I have plotted both the band structure and the DOS in Rydberg and they
> match very nicely with each other. Regarding the comparison with the
> reported DOS and band structure one needs to give some shift to the Fermi
> level so that it matches the reported results. Is it because of the
> different potentials between VASP and Wien2K or there is some other
> problem? Please suggest me if I am doing something wrong.
>
> Dear Prof. Marks,
> Thank you for the suggestion. I will go through the paper. Right now I am
> just trying to reproduce the results for PrBi using Wien2K for a
> calculation which is reported by VASP. I don't know why there is difference
> in the Fermi level for the calculations performed using Wien2K and VASP.
>
> Sincerely,
> Anup Pradhan Sakhya (Ph.D.)
> Visiting Post-Doctoral Fellow
> DCMP&MS, TIFR, Mumbai
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
>
> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=XDyCltrLFob9XDZ6p3A-fTWu9CKRcWkOow9W9FVGD_4&s=1ZGt_j0dj40flIc-D-pKYrn31FcIHqz2Bo9bLfrXl68&e=
> SEARCH the MAILING-LIST at:
> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=XDyCltrLFob9XDZ6p3A-fTWu9CKRcWkOow9W9FVGD_4&s=irH2LkkThUzFYRzpcjj8SlDscq4bCMQtMggcegZltsA&e=
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200130/8ed77916/attachment.html>