[QE-users] strange and possibly wrong values of forces in assume_isolated='2D' and/or 'esm' calculations

[Giuseppe Mattioli]

Thank you for the update, Paolo. Do you think that the same problem  
affects assume_isolated = 'esm' calculations?
Best
Giuseppe

Quoting Paolo Giannozzi <paolo.giannozzi at uniud.it>:

> On 01/02/2024 15:42, Giuseppe Mattioli wrote:
>
>>     assume_isolated = '2D' > K_POINTS {gamma}
>
> oops ... this case wasn't implemented, and there was unfortunately  
> no safeguard. It was already noticed  
> (https://gitlab.com/QEF/q-e/-/issues/611) and is fixed in the  
> forthcoming new release (7.3.1, out in a few days):  
> https://gitlab.com/QEF/q-e/-/merge_requests/2217
>
> Paolo
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216



GIUSEPPE MATTIOLI
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