[Wien] Allocate error 494:

[Torsten Andersen]

Maybe, maybe not. It depends on your system. You can try with the higher 
rkmax first, and look for a warning in case.scf about a reduced rkmax. 
If it appears, the only option you have is to add more memory and/or 
swap space in your operating system for that calculation.

Best regards,
Torsten Andersen.

´äÓñ ¹¢ wrote:
> 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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-- 
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/