[Pw_forum] Free energy and entropy

[Alex Sham]

Dear QE users,

I'm trying to use vc-relax to determine the optimal structure of an alloy
at room temperature & room pressure. To do that I will need to compare the
free energy of the system with various structures, which needs the entropy
of the relaxed system. Does anyone know if QE provides such a calculation.
(I know that the calculation of entropy may be very difficult...)  Or if
not, does one know if vc-relax can relax the system in a canonical ensemble
under a certain external temperature? Or if not, any methods that can
achieve the similar end?

Thank you very much for your time and help,
Alex Sham
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130623/bb122324/attachment.html>