[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
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