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Phonon Calculations and IBRION 8

Posted: Fri Jul 13, 2012 4:15 pm
by cmuhich
In using IBRION=8 for phonon calculations, I am confused by the break conditions for the electronic sc loops. The initial sc loop always satisfies my convergence criteria specified by EDIFF; however, the following steps corresponding to each linear response degree of freedom typically do not meet the EDIFF criteria. Instead the values for dE and deps can be several orders of magnitude larger than EDIFF. The specified NEML has not been reached. Is there another parameter that needs to be set? How can I obtain reliable results?

Re: Phonon Calculations and IBRION 8

Posted: Thu Sep 12, 2024 8:21 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.

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VASP