[Pw_forum] Free energy and entropy
as.sham.okc at gmail.com
Sun Jun 23 11:58:46 CEST 2013
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,
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