[Pw_forum] want to calculate Thermal expansion coefficient and Gruneisen parameter
Nicki Frank Hinsche
nicvok at freenet.de
Sat Sep 28 18:42:54 CEST 2013
Dear Peram,
be a little bit more curious and ambitious.
Try to google "pwscf grüneisen" 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.
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