[Pw_forum] Reg:Thermodynamic calculations.

[Peram sreenivasa reddy]

Dear users,
                After running QHA, i am getting Cv, entropy, internal
energy and vibrational free energy in QHA.out file and also Theta_D file
separately.  I want to calculate linear expansion  coefficient , Grunsen
parameter, enthalpy , Gibbs free energy and Mean free path. May i know how
to calculate these parameters from the outputs of QHA. In some papers
authors are reporting these thermodynamic properties for the total system
and also for the individual atoms in that system. In the QHA results i am
getting these properties for individual atoms at optical part and
acoustical part  separately but not in entire range. Will any one  give
suggestions regarding these ?

Thanks in advance.
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