[Wien] Allocate error 494:

[翠玉 耿]

Dear prof.:
        if the number of atoms is fixed, reducing NMATMAX means I have to use a lower RKMAX, then only to do a less accurate calculation. am I right? I think larger NMATMAX relates to a larger RKMAX and more accurate calculation.   

Michael Gurnett <michael.gurnett at kau.se> wrote:
For lapw1 -c you need approximately 2 Gb or more Ram. Although saying
that I run 2 Gb and I've had to reduce NMATMAX to 8000 to be on the safe
side.

Michael


On Fri, 2003-12-05 at 08:45, ç¿ çŽ‰ è€?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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