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

[Eyvaz Isaev]

All you need (and more)  is implemented in the QHA  code, see your QE package. The only limitation is the number of lattices, but hopefully this will be eliminated soon.
I am working on this problem. 


But you can not calculate temperature dependence of phonon frequencies using DFPT. It is another story.

As concerns basics you can read any textbook (for example, M. Dove, Introduction to lattice dynamics,  or Structure and dynamics: an atomic view of materials) 
or our recent paper: Baroni S, Giannozzi P, Isaev E (2010) Density-functional perturbation theory for quasi-harmonic calculations.
Rev Mineral Geochem 71:39-57

Bests,
Eyvaz.


-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


________________________________
From: bamidele ibrahim <bamideleibrahim at yahoo.com>
To: pw_forum at pwscf.org
Sent: Saturday, July 16, 2011 5:37 PM
Subject: [Pw_forum] can pwscf calculate temperature dependence of the vibrational contribution to the free energy?



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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