Dear Peram, be a little bit more curious and ambitious. Try to google "pwscf gr?neisen" and have fun with some of the first results, e.g.:
http://www.fisica.uniud.it/~giannozz/Papers/QHA.pdf I remember times, when people read books and publications to understand physics... best regards Nicki ------------------------------------------------------------- Nicki Frank Hinsche, Dr. rer. nat. Institute of physics - Theoretical physics, Martin-Luther-University Halle-Wittenberg, Von-Seckendorff-Platz 1, Room 1.07 D-06120 Halle/Saale, Germany Tel.: ++49 345 5525460 ------------------------------------------------------------- > Date: Fri, 27 Sep 2013 18:14:51 +0530 > From: Peram sreenivasa reddy <peramsreenivas at gmail.com> > Subject: [Pw_forum] want to calculate Thermal expansion coefficient > and Gruneisen parameter > Dear pw_forum members, > > I want to study thermal properties of a X2YZ type compound. I run > QHA > successfully. In that QHA.out file i am getting only Cv, Free energy, > Internal energy and Entropy. > > I want to calculate Thermal expansion coefficient and Gruneisen > parameter. > > Please advise me how to calculate these two parameters. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130928/8942b9ff/attachment.html
