[Pw_forum] vibrational energy

[bhabya sahoo]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120117/1e94820b/attachment.html>