[Pw_forum] Is it possible to calculate free energy of graphite at specified temperature?

[GAO Zhe]

Dear Prof. Giannozzi:
Thank you very much for your attention on my question.
I still have a problem about graphite phonon. I saw a lot of persons calculated that, including prof. Marzari. However, all of their calculations were based on xy-plane, i.e., Gamma-M-K-Gamma q-path, even one of papers mentioned about calculating IFC through nk1*nk2, 2-dimensional MP grid.
Therefore, I am wondering that, if I calculate IFC in 2D, does QHA work on this 2D-IFC?


--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea




在 2011-10-10 14:30:52，"Paolo Giannozzi" <giannozz at democritos.it> 写道：
>
>On Oct 10, 2011, at 20:11 , Éric Germaneau wrote:
>
>> Also usually people  use a  supercell to compute phonon.
>
>people using linear response do not need any supercell
>
>P.
>---
>Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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