[Pw_forum] QHA code questions

[Saurabh Bajaj]

Dear PW forum,

I was using the QHA code within QE-5.0.1 to calculate thermodynamic
properties of Si , that is included in the Examples/ folder. From the
output file Si.QHA.out, the entropy is 4.687*k_B at T=300 K (RT), which
leads to a free energy of vibration of about –T*S = -0.1211 eV/atom. Isn’t
this entropy too high? Even for AlAs in the Examples/ folder, this value is
–T*S = -0.1756 eV/atom, which is higher than the maximum configurational
entropy of an ideal solution  = -0.0179 eV/atom.

Thank you
Saurabh Bajaj
California Institute of Technology
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