[Wien] SECLR errors (was "about compile)

[Peter Blaha]

> 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

I mean "computer problem", non-reproducible!!!

>
> 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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> >
>
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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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