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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120919/154e41c2/attachment.htm
