Hi, In addition to Nicola's reply, just have a look at QHA suite in QE 4.2.
Any questions/comments, please contact me. 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 ----- Original Message ---- From: Wilfredo Ibarra Hernandez <[email protected]> To: Nicola Marzari <nicola.marzari at materials.ox.ac.uk> Cc: PWSCF Forum <pw_forum at pwscf.org> Sent: Wed, February 9, 2011 5:24:49 PM Subject: Re: [Pw_forum] Specific Heat Thanks you for your quick answer and sorry for than obvious questions. I'll looking better the next time before write. Thanks again. On 09/02/11 10:20, Nicola Marzari wrote: > 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 -- Ibarra Hern?ndez Wilfredo Master student in Materials Science Cinvestav Unidad Qu?retaro Qu?retaro, M?xico _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum ____________________________________________________________________________________ Expecting? Get great news right away with email Auto-Check. Try the Yahoo! Mail Beta. http://advision.webevents.yahoo.com/mailbeta/newmail_tools.html
