It is just the "total energy", printed by pw.x, of course it depends on
lattice parameter
Kibd regards
--
Lorenzo Paulatto
Written on a virtual keyboard with real fingers
On 23 Nov 2017 2:17 am, "Krishnendu Mukherjee" <
krishnendu.mukherjee...@gmail.com> wrote:
Respected Experts,
In the
Respected Experts,
In the article PRB 71, 205214 (2005) authored by Nicolas Mounet and Nicola
Marzari, in equation 7, it is mentioned that,
Helmholtz free energy F(a, T)=E(a) + Fvib(T)
where, 'a' is geometrical degrees of freedom, 'T' is temperature, 'Fvib' is
vibrational free energy, and
