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)
users mailing listus...@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
