[Wien] GAP is not found in case.scf

[Burhan Ahmed]

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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