[Pw_forum] Phonon Calculation

[Sridhar Sadasivam]

Hi Ericmoore,

The message "1 eigenvalues not converged" is typical and this message often
occurs during electronic bandstructure calculcation (which is the first
step of a phonon calculation). I don't think that is the reason why your
calculation may be stopping (someone correct me if I'm wrong). Could you
post more details on what exactly it prints just before the code stops?

Sridhar
Purdue University

On Fri, May 20, 2016 at 10:23 AM, Jossou, Ericmoore <
ericmoore.jossou at usask.ca> wrote:

> Dear All,
>
> I am running a phonon calculation but after 3-4 matdyn files the
> calculation stops. I noticed that the Ph.out contains the message below
> which perhaps is responsible:
>
>
>
> Band Structure Calculation
>
>      Davidson diagonalization with overlap
>
>      c_bands:  1 eigenvalues not converged
>
>      c_bands:  1 eigenvalues not converged
>
>      c_bands:  1 eigenvalues not converged
>
>      c_bands:  1 eigenvalues not converged
>
>
>
>      ethr =  1.92E-11,  avg # of iterations = 47.2
>
>
>
>      total cpu time spent up to now is     2828.2 secs
>
>
>
>      End of band structure calculation
>
>
>
>      Number of k-points >= 100: set verbosity='high' to print the bands.
>
>
>
>      the Fermi energy is    11.3008 ev
>
>
>
> I do appreciate any help to resolve this problem.
>
>
>
> *Warm Regards,*
>
>
>
> *Ericmoore Elijah JOSSOU*
>
> *PhD Student,*
>
> *Department of Mechanical Engineering,*
>
> *University of Saskatchewan*
>
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