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 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 'E(a)' is the ground state energy or energy of static lattice as a function of cell parameters. Can you please guide me how to calculate E(a)? Is there an example of it in qe-6.2-examples? Also I take this opportunity to thank Dr. Lorenzo Paulatto who guided me to the appropriate examples in qe-6.2-examples to calculate the Fvib. Thanking you, Yours sincerely, Krishnendu -- Dr. Krishnendu Mukherjee, Principal Scientist, CSIR-NML, Jamshedpur. _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum