[Wien] ncom too small error (sumpara)

[Gavin Abo]

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 <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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