<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">TEMP does not have a :GAP output, you need to check it by hand yourself.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jul 25, 2024 at 8:37 AM Burhan Ahmed <<a href="mailto:burhan.ahmed@aus.ac.in">burhan.ahmed@aus.ac.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="msg2040786514692193578">
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Yes, TEMP is automatically selected in initialization. And also my structure is a surface structure with 20 ang vacuum. </div>
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<div id="m_-5370633227243332960divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>><br>
<b>Sent:</b> Thursday, July 25, 2024 12:20 PM<br>
<b>To:</b> A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<b>Subject:</b> Re: [Wien] GAP is not found in case.scf</font>
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<div>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).</div>
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<div>___<br>
Professor Laurence Marks (Laurie)<br>
Department of Materials Science and Engineering, Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>
"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div>
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<div dir="ltr">On Thu, Jul 25, 2024, 07:16 Burhan Ahmed <<a href="mailto:burhan.ahmed@aus.ac.in" target="_blank">burhan.ahmed@aus.ac.in</a>> wrote:<br>
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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.
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<div dir="auto">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. <br>
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<div dir="ltr">On Thu, 25 Jul, 2024, 5:31 pm Fecher, Gerhard, <<a href="mailto:fecher@uni-mainz.de" rel="noreferrer noreferrer" target="_blank">fecher@uni-mainz.de</a>> wrote:<br>
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Hi Burhan,<br>
what makes you sure that a gap exists ?<br>
You do not tell much details, must be very secret.<br>
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Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Physics<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
________________________________________<br>
Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer noreferrer" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Burhan Ahmed [<a href="mailto:burhan.ahmed@aus.ac.in" rel="noreferrer noreferrer noreferrer" target="_blank">burhan.ahmed@aus.ac.in</a>]<br>
Gesendet: Donnerstag, 25. Juli 2024 11:40<br>
An: A Mailing list for WIEN2k users<br>
Betreff: [Wien] GAP is not found in case.scf<br>
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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.<br>
Any suggestion for this.<br>
<br>
I am using wien2k_23.2 version in a HPC system. The calculation runs with 8 parallel cores.<br>
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</div></blockquote></div><br clear="all"><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks (Laurie)<div>Northwestern University<br><div><a href="http://www.numis.northwestern.edu" target="_blank">Webpage</a> and <a href="http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en" target="_blank">Google Scholar link</a></div><div>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi</div></div></div></div>