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 _______________________________________________ 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
