Dear Eli, As you use a supercell suggesting quite large size along Z-direction, so, you have 2D case. Thus, you should find the Gruneisen parameter in plane.
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 ________________________________ From: eli <[email protected]> To: pw_forum at pwscf.org Sent: Mon, August 16, 2010 1:41:24 PM Subject: [Pw_forum] Gruneisen parameter in nanowires Dear all In phonon calculation for nanowires how do we calculate Gruneisen parameter? I mean what is volume in gruneisen formula for nanowires? Elahe Teimouri Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology, Isfahan, Iran Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100817/34d13a36/attachment.htm
