[Wien] lapw2.error in big system

[翠玉 耿]

> 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

Dear prof.:

        The NE of case.in2  is 1783. Thanks again.



__________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040109/7e01334c/attachment.html