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* <[email protected]
<mailto:[email protected]>>
Date: الجمعة، 23 أكتوبر، 2020 17:45
Subject: Re: Fermi level!
To: abderrazek khireddine <[email protected] <mailto:[email protected]>>
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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