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

[Lorenzo Paulatto]

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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