Re: [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
--
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Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2

[RABONE Jeremy]

Hello,


  That's the thing - the calculations run as they should, everything is 
apparently as it should be but the frequencies are shifted significantly. I 
have done a few other tests of other charged clusters and H2O vs H3O+ and 
comparison with finite differences calculations and it genuinely seems that 
some correction for charged cells that was originally applied in PHonon is no 
longer applied.


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).


Kind regards,


Jeremy



De : users  de la part de Lorenzo 
Paulatto 
Envoyé : mercredi 14 février 2024 17:23
À : users@lists.quantum-espresso.org
Objet : Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 
7.2


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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phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
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Re: [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
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___
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people and expresses its concerns about the devastating
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Re: [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
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[QE-users] Different results for charged cluster in PHonon 5.1 and 7.2

[RABONE Jeremy]

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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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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