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

[bamidele ibrahim]

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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