---------- Forwarded message ---------- From: bhabya sahoo <[email protected]> Date: Tue, Mar 20, 2012 at 6:26 PM Subject: phonon dos To: PWSCF Forum <pw_forum at pwscf.org>, giannozz at democritos.it, Axel Kohlmeyer <akohlmey at gmail.com>
i am calculating vibrational properties using QHA of espresso code i have the fcc structure having 2 atoms in unit cell i get the static energy -147.245069 Ry at zero pressure after that i calculted vibrational properties at zero pressure which is given below my question the out put f_vibrational energy is Ry/Cell so i have to add the f_vibrational energy to the energy at T=0k so whether i add the f_vibr or i have to divide anything in the vibrational energy which will be added to cold energy for my system having NaCl structure SAHOO B D RESERCH SCHOLAR MUMBAI -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120320/84b98107/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: cd43.QHA.out Type: application/octet-stream Size: 27749 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120320/84b98107/attachment-0001.obj
