[Wien] ncom too small error (sumpara)

[Laurence Marks]

Thanks Gavin, but it is not that. I debugged enough to see that I was
getting an absurd number in 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.

On Tue, Feb 10, 2026 at 9:22 PM Gavin Abo <gabo13279 at gmail.com> wrote:

> 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/wien@zeus.theochem.tuwien.ac.at/msg23789.html
> [2]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/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
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Emeritus 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20260210/64b57ac6/attachment.htm>