[QE-developers] [QE-develper] Calculations getting stuck

[Paolo Giannozzi]

It is close to impossible to say anything without an example that exhibits
the problem in a reproducible manner

Paolo


On Wed, Sep 9, 2020 at 12:06 PM Yuvam Bhateja <yuvamb16 at gmail.com> wrote:

> Good afternoon Sir/Mam,
>
> I am using newest version of Quantum ESPRESSO for optimization
> calculations.
>
> I am using PAW pseudopotentials and observed that the calculations are
> getting stuck at some point, sometimes at 233 scf iteration of  32nd bfgs
> cycle and sometimes on the first bfgs cycle.
>
> And sometimes it goes smoothly using same input file.
>
> I am unable to find any pattern for this unusual phenomenon. It never
> occurred in previous version though.
>
> Can anyone tell if there's possible bug in newer version?
>
> Regards
> Yuvam Bhateja
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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