---------- Forwarded message ---------- From: bhabya sahoo <[email protected]> Date: Tue, Jan 10, 2012 at 11:52 AM Subject: sn calculation To: PWSCF Forum <pw_forum at pwscf.org>
i am a new user of quantum espresso i want study the alpha-beta transition of tin(Sn) i found the phonon dispersion of alpha(diamond) structure but for beta structure how can find the phonon dispersion and vibrational energy because i calculated the static calculation of beta tin having tetragonal cell (c/a=,546) and 4 atoms having position 0 0 0 , .5.5.5, 0.5.75,.5 0 .25 for phonon calculation what should my position of atoms so that i can get the vibrational energy from linear response theory if i used the above i am getting 12 phonon branches is it correct? suggestions may help to know more about it thanks bd sahoo barc mumbai -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120110/12c25ea1/attachment-0001.htm
