[Wien] GAP is not found in case.scf

[Burhan Ahmed]

Thanks a lot.
________________________________
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 1:48 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

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<mailto: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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of Laurence Marks <laurence.marks at gmail.com<mailto: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<mailto: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<http://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<mailto: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<mailto: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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>] im Auftrag von Burhan Ahmed [burhan.ahmed at aus.ac.in<mailto: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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