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

[Paolo Giannozzi]

On 2/14/24 11:14, RABONE Jeremy wrote:

>    I have re-run a Phonon calculation for a charged cluster that was 
> done using version 5.1 with version 7.2 and the results are completely 
> different; there is a large positive shift in the frequencies. Can 
> somebody tell me what was done differently in 5.1 for charged cells ?

no, nobody can: v.5.1 is almost 10 years old. All that can be done is to 
investigate whether the results for a specific case are correct for the 
latest version are correct, and if not, why

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216