<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>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.</span></div><div><span>I am working on this problem. <br></span></div><div><br>But you can not calculate temperature dependence of phonon frequencies using DFPT. It is another story.<br><br>As concerns basics you can read any textbook (for example, M. Dove, <a class="gb-hovercard-title" href="http://books.google.ru/books?id=jpe2aYwF3v0C&dq=Dove+THERMODYNAMICS">Introduction to lattice dynamics</a>, or <font size="3">Structure and dynamics: an atomic view of materials</font>) <br>or our recent paper: Baroni S, Giannozzi P, Isaev E (2010) Density-functional perturbation theory for quasi-harmonic calculations.<br>Rev Mineral Geochem
71:39-57<br><br>Bests,<br>Eyvaz.<br><br></div><div>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Arial" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> bamidele ibrahim <bamideleibrahim@yahoo.com><br><b><span style="font-weight: bold;">To:</span></b> pw_forum@pwscf.org<br><b><span style="font-weight: bold;">Sent:</span></b> Saturday, July 16, 2011 5:37 PM<br><b><span style="font-weight: bold;">Subject:</span></b> [Pw_forum] can pwscf calculate temperature dependence of the
vibrational contribution to the free energy?<br></font><br><div id="yiv1911847010"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font: inherit;" valign="top"><br>Dear all,<br><br> 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.<br><br>Thanks,<br>Ibrahim<br><br>Adetunji Bamidele Ibrahim<br>
Department of physics,University of Agriculture,<br>
Abeokuta, Ogun State,Nigeria.</td></tr></tbody></table></div><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><br></div></div></div></body></html>