[Wien] lapw1c ERROR

[Peter Blaha]

> I have just compiled Wien2k on a new machine which is dual Opteron
> processor with PGI and SuSE linux 8.2 .  There are some errors in various
> programs but I was interested in lapw1 which was successfully compiled .
> When I tried to use it after a while I have got the following error message :
>   "Cholesky INFO =
> 'SECLR4' - POTRF (Scalapack/LAPACK) failed
>
> What is the possible reason for this error?

Many reasons are possible. System: memory ?, "limits", swap space ?
Compiler:
a) Which blas/lapack did you use ?
   I think to remember that the pgi compiler once had problems with the
   numerical accuracy. A special compiler option was necessary.
   Try without optimization or with other flags.


b) An input error. For instance when you specify the same atom twice in
   case.struct

                                      P.Blaha
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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: http://info.tuwien.ac.at/theochem/
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