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

[Lorenzo Paulatto]

Hello,

On top of what Paola says, I would recommend checking the output of pw.x 
first. If the total energy calculation is not identical, the phonons 
results will be widely different. And if there is a difference in the 
total energy calculation, it could be traced back more easily to a 
change in the code.

kind regards.


On 14/02/2024 11:14, RABONE Jeremy wrote:
>
> Hello,
>
>
>   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 ?
>
>
> Kind regards,
>
>
> Jeremy Rabone
>
>
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Dr. Lorenzo Paulatto
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