[Wien] Fwd: Fermi level!

[Peter Blaha]

Of course. With TEMP EF is NOT at the VBM but usually in the gap.

With TETRA EF should be at the VBM. In very fewcases it could be at the 
CBM due to "rounding" problems.

Check (or send) the "band-ranges" and their occupations printed in case.scf2

Am 23.10.2020 um 19:34 schrieb abderrazek khireddine:
> Yes, I've used TEMP again, same problem.
> 
> ---------- Forwarded message ---------
> من: *Peter Blaha* <pblaha at theochem.tuwien.ac.at 
> <mailto:pblaha at theochem.tuwien.ac.at>>
> ‪Date: الجمعة، 23 أكتوبر، 2020 17:45‬
> Subject: Re: Fermi level!
> To: abderrazek khireddine <aalarrkh at gmail.com <mailto: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
> 
> -- 
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> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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