[Wien] SECLR errors (was "about compile)

[Michael Gurnett]

When you say system problem, do you mean the computers themselves or the
system of atoms. I am finding this problem very strange since it seems
to be running on a much older version of Wien2k without a problem

Michael

On Mon, 2004-01-19 at 08:54, Peter Blaha wrote:
> > Was running mini on the new cluster. After 9 iterations I got a lapw1
> > error.
> >
> >
> > Cholesky INFO =         5061
> >  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
> >
> > This occured after a dramatic change in charge distance
> >
> > :DIS  :  CHARGE DISTANCE       0.0008871
> > :DIS  :  CHARGE DISTANCE       3.3156765  <<==
> 
> Aparently here something happened. I would guess that it is even in
> connection with a system problem,....
> 
> Anyway, once you have such a bad density, you cannot recover.
> 
> Instead of deleting the entire folder, you could run "dstart" to
> create a new case.clmsum file and start the scf procedure again.
> 
> >
> > If I use lapw_clean and remove the broyden files after this error it
> > doesn't help. It
> > will always crash in the first iteration unless ~I delete the entire
> > folder except struct
> > file and start again.My mixing factor is 0.1, and the same calculation
> > is running on a
> > different system without a problem. What causes these SECLR errors
> >
> > The new system is running redhat 7.3 with ifc7.1 with mkl6.0 mkl_ia32
> > lib linked using -static
> >
> >
> > Hope someone has some idea
> >
> > Michael
> >
> > ps sorry for posting under the wrong subject before
> >
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> >
> 
> 
>                                       P.Blaha
> --------------------------------------------------------------------------
> 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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