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

[Dr. K. C. Bhamu]

Dear Gavin

Thanks for your reply.
I have checked with both the approaches and I am having same problem in
both the cases.

On Sat, Sep 10, 2022, 4:24 PM Gavin Abo <gabo13279 at gmail.com> wrote:

> I have probably overlooked in your conversion when you mentioned whether
> you were using a shifted or non-shifted k-mesh; If you happened to have
> used a shifted k-mesh in your perovskites calculation, then you might try
> the calculation again with a non-shifted k-mesh during "x kgen":
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15445.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19427.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15445.html
>
> Kind Regards,
> Gavin
> WIEN2k user
>
> On 9/10/2022 4:20 AM, Dr. K. C. Bhamu wrote:
>
> 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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