[Pw_forum] c_bands: 4 eigenvalues not converged

[Masoud Nahali]

Dear Paolo Giannozzi

Many thanks for your help. I had a mistake and  thought that it is a
significant error of vc-relax.


> > I get the below lines in the first iterations but after the
> > iteration  #  4 or 5 disappears and again in the next steps the
> > story repeats.
> >
> >  Davidson diagonalization with overlap
> > c_bands:  1 eigenvalues not converged
> > c_bands:  4 eigenvalues not converged
> >
> > As proposed in the manual and forum I tried to ran the Job without
> > considering symmetry
>
> where did you read that?
>
> \paragraph{{\em Warning : N eigenvectors not converged}}
> This is a warning message that can be safely ignored if it is not
> present in the last steps of self-consistency. If it is still present
> in the last steps of self-consistency, and if the number of
> unconverged eigenvector is a significant part of the total, it may
> signal serious trouble in self-consistency (see next point) or
> something badly wrong in input data.
>
> > I do not know that I must be worry of encountering such lines or not?
>
> as explained above, you shouldn't.
>
> > Also, May you please say me the "c_band" is related to my Carbon
> > atoms or not?
>
> no: "c_bands" is the routine that issues the message
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>     Best Wishes
    Masoud Nahali
    SUT
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100719/37c16da2/attachment.html>