[Wien] contradictory band gap in case.scf and band.agr

[Laurence Marks]

I can think this can occur in numerous ways, all a minor mistake:

1. You forgot to include -orb when you did the bands.
2. You had too small a k-mesh for the scf, the fine one for the bands shows
a metal.
3. Your grep showed just the "up" spin, not both.
4. You did not fully converge.
5. You forgot -so in the band.
6. You have a mistake in your k-mesh for the bands.
7. Something else similar.

Just my guesses, I suggest you check carefully. Number 7 is most likely.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Fri, Sep 9, 2022, 10:45 PM Dr. K. C. Bhamu <kcbhamu85 at gmail.com> wrote:

> Dear Users
>
> Greetings,
>
> I am trying to compute the band structure of some ABX3 perovskites systems
> with Wien2k_19.2 compiled with intel compilers.
> When I grep the band gap from case.scf, I am getting some values (~0.7eV)
> while when I plot the band structure, the VBM is significantly crossing the
> Fermi level and the gap between CBM and VBM is much lesser than the one I
> grepped from case.scf file.
> In some case, VBM and VBM are overlapping while case.scf file is showing a
> clear band gap.
>
> I have updated Fermi energy in case.insp files.
>
> I never faced such an issue in the past.
>
> I am wondering if you would like to help me out.
>
> Regards
> Bhamu
>
>
>
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