[Wien] Fwd: Fermi level!

[Laurence Marks]

Are you sure that your structure is correct? Most issues like this are
because you are trying something unreasonable, e.g. you have the wrong
symmetry, combination of atoms etc. Have you checked that your structure is
valence neutral -- if not then it will be metallic not semiconducting in
general.

On Fri, Oct 23, 2020 at 12:35 PM abderrazek khireddine <aalarrkh at gmail.com>
wrote:

> Yes, I've used TEMP again, same problem.
>
> ---------- Forwarded message ---------
> من: Peter Blaha <pblaha at theochem.tuwien.ac.at>
> ‪Date: الجمعة، 23 أكتوبر، 2020 17:45‬
> Subject: Re: Fermi level!
> To: abderrazek khireddine <aalarrkh at gmail.com>
>
>
> Did you use TEMP instead of TETRA ???
>
>
> PS: Please use the mailing list for questions, not my personal email.
>
> Regards
>
> Am 23.10.2020 um 17:32 schrieb abderrazek khireddine:
> > Hi.
> > The Fermi level is usually at VBM for semiconductors within wien2k. But
> > as for my calculations, it was above CBM, which negatively affected the
> > optical properties. How to change the Fermi level to VBM exactly.
> > best regardes
>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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-- 
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
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