[Pw_forum] Gibbs Free energy

[LEUNG Clarence]

Dear All，


Now, I want to calculate the thermal properties of my system, such as free energy, E_internal,F_vibration, Specific heat (C_v), Entropy and so on.


My step is: scf calculation, phonon calculation, q2r.x, matdyn.x, at last I use the fqha.x program.

However, from fqha.x, I just can get ZPE and the free energy at various temperatures.


How can I get other thermal properties such as Specific heat (C_v), Entropy and E_internal.


Thank you!


Best

Clarence

Department of Physics and Materials

City University of Hong Kong


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