[Pw_forum] help me: how to calculate free energy

hailin yu yuhailin_79 at msn.com
Tue Aug 22 05:14:18 CEST 2006

Dear all:
       In recently, I have calculated the phonon dispersion and phonon 
density of states of alpha-Sn using PWSCF. And our results are very 
agreement with previously work(PRB 57,10421(1998), phonon dispersion and 
phonon density of states). But when I calucalte the free energy, our results 
are very different from the previously work, and our results are too large. 
So I want to konw there have any programme to calculate the free energy F(T) 
when attainted the phonon density of states.

Thanks a lot!


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