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://pwscf.org/pipermail/pw_forum/attachments/20130623/bb122324/attachment.html
