[Wien] lapw2.error in big system

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Wed Jan 7 08:47:48 CET 2004


> I would think you need to increase NUME in param.inc_r/c in SRC_lapw1
> and recompile. Check case.in2(c) for NE of your case.
>
> P.Blaha
>
> Dear prof.:
>        Thanks for your reply. Can you tell me the value I should set for NUME?

No, unless you tell me how many (valence) electrons your system has. You can
find this in NE  of case.in2 (as mentioned in the previous mail).

                                      P.Blaha
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