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

[Dr. K. C. Bhamu]

Thanks Prof. Marks for your suggestions.

My system is non-sp and non-SO type.

I didn't do any mistake with k-path as Its a cubic system and its brillouin
zone is very simple.

I do agree with the k-mesh as with very fine mesh narrow band gap systems
may show metallic character.
In one of my case it is happening.


But in a separate case where I didn't change the k-mesh after SCF for band
structure calculation, the band structure should show the same band gap as
I am getting with the grep command. No?

Thanks
Bhamu

On Sat, Sep 10, 2022, 3:11 PM Laurence Marks <laurence.marks at gmail.com>
wrote:

> 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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