On 2/9/11 4:15 PM, Wilfredo Ibarra Hernandez wrote: > Dear all pwscf users > > I'm new in QE package. I want to ask if it is possible calculate a > specific heat whit QE? > > I looking in the Manual and in the examples and I can't found anything > about this property. >
Dear Wilfredo, if you google specific heat quantum espresso , you get everything you could possibly want, including QHA in the QE-Forge, and http://www.fisica.uniud.it/~giannozz/Papers/QHA.pdf nicola ---------------------------------------------------------------------- Prof Nicola Marzari Department of Materials University of Oxford Chair of Materials Modelling Director, Materials Modelling Laboratory nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM