Date: Tue, 10 Jan 2012 21:13:40 -0800
From: bdsli...@gmail.com
To: pw_forum at pwscf.org
Subject: [Pw_forum] Fwd: sn calculation
---------- Forwarded message ----------
From: bhabya sahoo <bdsli...@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 espressoi want study the alpha-beta transition of
tin(Sn)
i found the phonon dispersion of alpha(diamond) structurebut 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 theoryif i used the above i am getting
12 phonon branches is it correct?
suggestions may help to know more about it thanks
bd sahoobarc mumbai
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