[Wien] Allocate error 494:

[Michael Gurnett]

That is my understanding of the situation. The size of the matrix is determined by NMATMAX. If this is set to low it will reduce accuracy, but if your running out of memory I'ts what your most likely forced to do

Michael
  ----- Original Message ----- 
  From: ´äÓñ ¹¢ 
  To: wien at zeus.theochem.tuwien.ac.at 
  Sent: Saturday, December 06, 2003 8:22 AM
  Subject: Re: [Wien] Allocate error 494:


  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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