[Pw_forum] help me: how to calculate free energy
yuhailin_79 at msn.com
Tue Aug 22 05:12:40 CEST 2006
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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