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/20130927/702db61e/attachment.html
