Dear Vasilii,
I had this problem few weeks ago running CG calculations on GeS2,
I solved it first by checking that all lib and code (lapack, blas,
scalapack, blacs, mpich(c-part, f90-part), siesta)
have been compiled using exactly the same compilation options. If
already done then you may have to update
general lib and tool on your system (glibc, gnu binutils, gnu make ... I
had an old Kernel (2.4.7)
and old lib/tools on my system) ... That is indeed a problem of
compilation, but I think
that somehow the intel compilers v9 and/or the pre-compilation utilities
(make, configure ...gnu binutils in general) are using 'recent' options
and/or lib which may not be
undestood by old versions and so not applied.
Then you will have to recompile everything.
If you are working (as I understand) on a pentium 4 arch system you can
use exactly
the same options I used in my guide and be shure it works fine.
Sébastien Le Roux
PS: In my case the error in the Cholesky diagonalistion was due to the
explosion (there is no
other word) of one force in the caclulation. You can check it few steps
before the break,
if one component of the forces is increasing too much (in my case from
0.05 ev/A to ~50 eV/A
in 4 steps !!!)
--
====================================================
Sébastien Le Roux
Doctorant
LPMC-Institut C. Gerhardt UMR 5253
CC003
Université de Montpellier II
Place E. Bataillon
34095 MONTPELLIER cedex 05
E mail: [EMAIL PROTECTED]
Tel: +33(0)4.67.14.41.21
Fax: +33(0)4.67.14.41.90
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