On Mon, Mar 29, 2021 at 6:54 PM Jessica Johnson <[email protected]> wrote:
I understood that anharmonicity is taken into account with the inclusion of > second and third order energy derivatives. > anharmonicity "may" be taken into account with the inclusion of second and third order energy derivatives, but in order to reach such goal, additional calculations - and not simple ones - are needed Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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