I have not seen that.
Of note, SRC_sumpara/param.inc has NCOM=121.
It looks like sumpara.F throws the error from:
if(lmmax(jatom).gt.ncom) stop 'ncom too small'
The post at [1] by Dr. Fecher has a lapw0 code line:
if(lmmaxx.eq.0) lmmaxx=ncom
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.
[1]
https://www.mail-archive.com/[email protected]/msg23789.html
[2]
https://www.mail-archive.com/[email protected]/msg23797.html
Best Regards,
Gavin
WIEN2k user
On 2/10/2026 9:43 AM, Laurence Marks wrote:
Has anyone seen this? I suspect NaN in lapw2, but I am not sure.
___
Emeritus 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
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