[QE-users] Different results for charged cluster in PHonon 5.1 and 7.2

[Paolo Giannozzi]

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