[QE-users] ev.x - Murnaghan EOS

[Paolo Giannozzi]

On Tue, Jun 2, 2020 at 3:36 PM Inna Nangoi <inna.nangoi at mmk.su.se> wrote:

> I need to know the equation in quantum espresso to write the methodology.
>
the Murnaghan equation is not specific to Quantum ESPRESSO: you can find it
in a few seconds
(e.g., here:
http://www.fisica.uniud.it/~giannozz/Didattica/MetNum/LectureNotes/metnum-ex3.pdf
).
If instead you want to know where the Murnaghan EOS is implemented in QE:
it is in PW/tools/ev.f90, function "keane" for d2k0=0

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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