Dear All, I want to incorporate the temperature effect in my calculation. As i know for this purpose firstly i have to compute the free energy and then this free energy is added to the ground state total energy(T=0,P=0). then by the equation of state we have to find out the lattice parameter. But i am wonder if i am trying to fit eos, it will give the equilibrium lattice parameter not the temperature dependent lattice parameter. Please let me know whether i am proceeding wrong way if so then how can i obtained my lattice parameter which is dependent upon temperature? Any type of help is highly appreciable .
-- Thanks and Regards Bramha Prasad Pandey GLA University, Mathura. INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120324/cd8a3716/attachment.htm