[QE-users] ph.x Raman calculations

[Paolo Giannozzi]

On Mon, Mar 29, 2021 at 6:54 PM Jessica Johnson <jj611 at soe.rutgers.edu>
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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