On 15/02/2024 09:56, RABONE Jeremy wrote:
It is no great problem since these calculations are fine using finite
differences, but I was just curious as to what has happened and whether
it was intentional (i.e. should calculations that were done using the
old version be considered more approximate).
well, no, the calculations done with the old version were fine. Those
done with more recent versions (v.6.2 and later) were not: see
https://gitlab.com/QEF/q-e/-/merge_requests/2281 for explanations. Thank
you for reporting this
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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