[Wien] lapw2.error in big system

[Peter Blaha]

> > 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
>
> Dear prof.:
>
>         The NE of case.in2  is 1783. Thanks again.

One band holds 2 electrons !! (non-spinpolarized case), thus NUME must be
at least 1783/2.  Put it larger (especially if you are also interested
in unoccupied states), like NUME=1000

PS: For such a large case, I hope you have a big computer!!! and could increase
NMATMAX, so that you can get a reasonable :RKM

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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