[Wien] lapw2.error in big system

[Torsten Andersen]

Then definitely, NMATMAX is too little... or you should reduce RMT*kmax.

Best regards,
Torsten Andersen.

´äÓñ ¹¢ wrote:
> 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
> 
>     P.Blaha
>     --------------------------------------------------------------------------
>     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:
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-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/