<div dir="ltr"><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small;color:#000000">Thanks Gavin, but it is not that. I debugged enough to see that I was getting an absurd number in <span style="font-family:Arial,Helvetica,sans-serif;color:rgb(34,34,34)">lmmax(jatom) so it is not due to low symmetry. Unfortunately since case.clmval_* are now unformatted it is not so easy to find. I have worked around it for the moment, it seems to be special to one particular density.</span></div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Tue, Feb 10, 2026 at 9:22 PM Gavin Abo <<a href="mailto:gabo13279@gmail.com">gabo13279@gmail.com</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"><u></u>
<div>
<p>I have not seen that.</p>
<p>Of note, SRC_sumpara/param.inc has NCOM=121.</p>
<p>It looks like sumpara.F throws the error from:</p>
<p>if(lmmax(jatom).gt.ncom) stop 'ncom too small'</p>
<p>The post at [1] by Dr. Fecher has a lapw0 code line:</p>
<p>if(lmmaxx.eq.0) lmmaxx=ncom</p>
<p>Would the structure your working with happen to have low
symmetries? Prof. Blaha mentioned NCOM needing set to 261 for
that in the post at [2]. Though, I'm not entirely sure if the
same NCOM value would be needed for sumpara.</p>
[1]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23789.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23789.html</a><br>
[2]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23797.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23797.html</a>
<p>Best Regards,</p>
Gavin<br>
WIEN2k user
<div><br>
</div>
<div>On 2/10/2026 9:43 AM, Laurence Marks
wrote:<br>
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<blockquote type="cite">
<div dir="auto">
<div>Has anyone seen this? I suspect NaN in lapw2, but I am not
sure.</div>
<div><br>
</div>
<div>___<br>
Emeritus 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>
</div>
</blockquote>
</div>
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</blockquote></div><div><br clear="all"></div><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr">Emeritus 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>