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 > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120117/ae963335/attachment.htm
