[Wien] Allocate error 494:

[翠玉 耿]

Dear prof.:
Because of my big system (118 total atoms, 50 inequivalent atoms), if I lower nmatmax or nume, then I have to lower the rkmax,  am I right?

Torsten Andersen <thor at physik.uni-kl.de> wrote:
It is an "out of memory" type of error...

It means that you need to increase the amount of memory in your 
computer, add swap space, or LOWER nmatmax and/or nume.

Best regards,
Torsten Andersen.

´äÓñ ¹¢ wrote:
> Dear all:
> I'm dealing with a big system (118 total atoms, 50 inequivalent 
> atoms), all went well with initialization, while for the SCF 
> calculation, it stops at the first lapw1 -c and the file 
> Lapw.e1321 contains the following information:
> FORTRAN STOP LAPW0 END
> Allocate error 494: Allocation of Array with extent of 92736900 failed
> End of diagnostics
> What does this mean? should I increase the NMATMAX(10000, 
> personally I think it is large enough for my system)? Any comment is 
> welcome.
> Best regards
> 
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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/ 


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