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.
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