[Wien] SECLR errors (was "about compile)

[Peter Blaha]

> 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
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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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