[Wien] GAP is not found in case.scf

[Laurence Marks]

Are you using TEMP(S)? The latest version may switch to that automatically
for a surface if it is a 2D mesh. Check by hand case.output2 (with up/dn as
needed).

___
Professor Laurence Marks (Laurie)
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 Thu, Jul 25, 2024, 07:16 Burhan Ahmed <burhan.ahmed at aus.ac.in> wrote:

> Thanks for your response. I am doing a slab calculation having 5 quintuple
> layers. My compound is a semiconductor. When I do the band structure
> calculation a clear gap is visible at the gamma point.
>
> If I do the same calculation for a metallic compound, the case.scf file
> shows band gap =0.0 eV (metallic). But in the Slab calculation this line
> (gap = xx eV) is missing.
> On Thu, 25 Jul, 2024, 5:31 pm Fecher, Gerhard, <fecher at uni-mainz.de>
> wrote:
>
>> Hi Burhan,
>> what makes you sure that a gap exists ?
>> You do not tell much details, must be very secret.
>>
>> Ciao
>> Gerhard
>>
>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>> "I think the problem, to be quite honest with you,
>> is that you have never actually known what the question is."
>>
>> ====================================
>> Dr. Gerhard H. Fecher
>> Institut of Physics
>> Johannes Gutenberg - University
>> 55099 Mainz
>> ________________________________________
>> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von
>> Burhan Ahmed [burhan.ahmed at aus.ac.in]
>> Gesendet: Donnerstag, 25. Juli 2024 11:40
>> An: A Mailing list for WIEN2k users
>> Betreff: [Wien] GAP is not found in case.scf
>>
>> Hello everyone , I have converged an scf run and when i try to check the
>> band band gap using grep :GAP command , it shows nothing. I also checked
>> both case.scf and case.scf2 file and found nothing about GAP though FER
>> energy is available.
>> Any suggestion for this.
>>
>> I am using wien2k_23.2 version in a HPC system. The calculation runs with
>> 8 parallel cores.
>>
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