[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".

[john Bob]

Maybe, increase nbnd can solve this problem.




2009/9/18 Lorenzo Paulatto <paulatto at sissa.it>

>
> On Fri, September 18, 2009 06:37, Haowei Peng wrote:
> >  However, the relax calculation using similar parameters and input file
> >  goes  well.
>
> Dear Haowei Peng,
> your input looks ok, apart that you may have missed to set lda_plus_U to
> true (or you just wanted to try the calculation without the U)
> >        lda_plus_u=.false. Hubbard_U(1)=1.d-8
>
> >       diagonalization (ZHEGV*) failed
>
> I'm having this error a lot on a specific hardware with a specific version
> of ifort+acml libraries. On the same hardware, with mkl I can't even
> finish the first iteration because of those diagonalization errors.
>
> I know it's not a great advice, but I would try a different version of the
> compiler, just to be sure.
>
> best regards
>
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/
>
>
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