[Wien] odd error in lapw1 -band
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Sep 1 07:25:09 CEST 2008
Of course for bandstructure you CANNOT use -it !!!
The iterative diagonalization is ONLY for scf, since it requires an "old
vector-file" (with identical k-mesh).
Marzieh Haghighat schrieb:
> Dear Wien Users,
>
> I try to plot band structure for a large case.
> I have scf whitout any error. But Now in lapw1 -band I have the
> following error:
> Cholesky Info = 8163
> Seclr4 -PORTF(Scalapack/lapack) failed.
> I used -it switch, but nothing changed. Would you please explain to me
> why I get this error and how I can solve it?
>
> Thanks
> Haghighat
>
>
>
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--
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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