[Pw_forum] Fwd: vibrational energy

[bhabya sahoo]

---------- Forwarded message ----------
From: bhabya sahoo <bdslipun at gmail.com>
Date: Tue, Jan 17, 2012 at 8:37 PM
Subject: Re: vibrational energy
To: PWSCF Forum <pw_forum at pwscf.org>




On Tue, Jan 17, 2012 at 8:34 PM, bhabya sahoo <bdslipun at gmail.com> wrote:

> i am using espresso
> i am calculating vibrational energy of hcp and bcc phase
> by QHA code
> i have got for both the phases. when i am comparing gibbs free energy for
> both phases
> i have to add cold energy of the respective phases
> so weather the vibrational energy obtained from code for hcp phase will be
> added or half of the vibrational energy
> will be added for hcp phase?
>
>
> i am given 0 0 0 for bcc
> .33333334,,66666667,.-25
> .6666667,.333333334,.75 for hcp phase
>






sahoo B
 reserch scholar
mumbai

>
>
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