[Pw_forum] Fwd: sn calculation

[bhabya sahoo]

---------- Forwarded message ----------
From: bhabya sahoo <bdslipun at gmail.com>
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
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