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://www.democritos.it/pipermail/pw_forum/attachments/20120117/1e94820b/attachment.htm
