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

[Paolo Giannozzi]

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