[QE-users] SCF Calculation Issue with PBE0 Functional

[Rameswar Bhattacharjee]

Hi Kazume,
thanks for the suggestion. I tried with an older version but gave the
same error. However, I solved it by changing the "exxdiv_treatment" to
'vcut_spherical' and it converged.

Rameswar

On Mon, Jul 24, 2023 at 12:50 AM Kazume NISHIDATE
<nisidate at iwate-u.ac.jp> wrote:
>
> Dear Rameswar Bhattacharjee,
>
> > these systems, the calculation continues to run for an
> > unusually long time, and I notice that the program prints
> > similar lines (provided below) after each iteration
> > convergence.
>
> What compiler did you use to build the QE?
> Intel's newest one?
>
> I encountered a similar problem in the HSE06 hybrid calculation.
>
> Can you try the same calculation using the QE bult in the older
> Intel compiler (or simply using the older version of QE)?
>
>
>
>
> 西館数芽
> Kazume NISHIDATE Ph.D
>
> Department of Systems Innovation Engineering,
> Graduate School of Science and Engineering, Iwate University
> 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
> Phone:+81-19-621-6391
> kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
> https://sites.google.com/site/nisidatelab/
>
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-- 
Rameswar Bhattacharjee
Department of Chemistry
Georgetown University
Washington, DC 20057