[Pw_forum] can pwscf calculate temperature dependence of the vibrational contribution to the free energy?

[GAO Zhe]

Phonon calculation (ph.x, q2r.x, matdyn.x in PH folder) + QHA method~

--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea


At 2011-07-16 21:37:23，"bamidele ibrahim" <bamideleibrahim at yahoo.com> wrote:


Dear all,

  I am interested in studying the effect of temperature on the vibrational contribution to the free energy, enthalpy, heat capacity. So, i don't know if the pwscf can do this. I will appreciate an idea on how to do this if it is possible to do it will pwscf.

Thanks,
Ibrahim

Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
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