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

Paolo Giannozzi giannozz at democritos.it
Mon Oct 10 08:30:52 CEST 2011


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






More information about the Pw_forum mailing list