[Wien] LAPW0 -- again
Peter Blaha
peter.blaha at tuwien.ac.at
Fri Jul 11 15:29:00 CEST 2025
No,
this is not the best solution. There are low symmetries (and a long LM
list in case.in2) where NCOM=261 is necessary.
I suggest the fix in dstart as I wrote before.
I will also change the lapw0 code and put lmmaxx=121 (if it was zero),
but no longer use NCOM.
> I changed param.inc in SRC_lapw0. I changed the line
>
> PARAMETER (NCOM= 261) !181
>
> to
>
> PARAMETER (NCOM= 121) !181--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
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