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/20120111/43bb8163/attachment.htm
