[Pw_forum] Fwd: phonon dos

[bhabya sahoo]

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