[Wien] error in lapw1 at cycle4

samaneh javan samjavan at gmail.com
Sun May 18 19:45:15 CEST 2008


Dear Users,
  I encountered with the following error before in lapw1 at cycle 3, I used
the following procedure as prof. Blaha answered there was everything ok, but
know in another run I have the same error at cycle 11 ,linearization is at
the first cycle, then what should I do now?
Prof. answered :

> Probably due to the    -in1new 3   switch
>
> Continue with   -in1orig; but try to identify the problem by inspecting
> case.in1  (probably the energies of a LO and APW for the same l are too
> close).
>


>
> the error now is :
>


> Cholesky INFO =       6658



> >  'SECLR4' - POTRF (Scalapack/LAPACK) failed.


the number of INFO is different from the previous . Would you please tell me
how to solve this problem?
Thanks in advance

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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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