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 <users-boun...@lists.quantum-espresso.org> de la part de Lorenzo Paulatto <lorenzo.paula...@cnrs.fr> 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 _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian 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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users -- 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
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian 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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
