[Wien] lapw2.error in big system

翠玉 耿 cygeng77 at yahoo.com.cn
Fri Jan 9 13:00:42 CET 2004

Dear prof.:
But I have set NMATMAX=10000, NUME=2000 already. I think the parameters is big enough, so why there is a ":WARN :      WARNING: RKmax reduced due to NMATMAX" and an error in lapw2.error?
Best regards

Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at> wrote:
> > 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

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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