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Phonon eigenfrequencies with IBRION=5/6

Posted: Wed Mar 05, 2014 3:29 pm
by dholec
Dear Developers,

I am trying to calculated phonon frequencies at the Gamma point. I understand this can be done using tag IBRION=5 or 6 with the difference that the first one does not include any symmetry considerations.

What I do not understand is that my result with IBRION=6 depends also on the used ISIF tag (even if NSW=0). In particular, for IBRION=6 and ISIF=2 I get similar results (up to numerical noise, I suppose) with IBRION=5, but when using ISIF=4 or ISIF=6 (to get simultaneously also the elastic constants), the obtained frequencies differ. Why?

Thanks,
David

Re: Phonon eigenfrequencies with IBRION=5/6

Posted: Thu Sep 12, 2024 7:12 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP