[Wien] GAP is not found in case.scf

[Laurence Marks]

TEMP does not have a :GAP output, you need to check it by hand yourself.

On Thu, Jul 25, 2024 at 8:37 AM Burhan Ahmed <burhan.ahmed at aus.ac.in> wrote:

> Yes, TEMP is automatically selected in initialization. And also my
> structure is a surface structure with 20 ang vacuum.
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Laurence Marks <laurence.marks at gmail.com>
> *Sent:* Thursday, July 25, 2024 12:20 PM
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Subject:* Re: [Wien] GAP is not found in case.scf
>
> 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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-- 
Professor Laurence Marks (Laurie)
Northwestern University
Webpage <http://www.numis.northwestern.edu> and Google Scholar link
<http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en>
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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