[Pw_forum] gibbs free energy
germaneau at gucas.ac.cn
Sat Feb 5 16:04:12 CET 2011
I'm new in using DFT codes and especially pwscf.
I'd like to calculate the Gibbs free energy of a crystal as function of
temperature in order to study it's stability.
How would you proceed?
I thank you in advance,
/Be the change you wish to see in the world
/ --- Mahatma Gandhi ---
Dr. Éric Germaneau <mailto:germaneau at gucas.ac.cn>
College of Physical Sciences
Graduate University of ChineseAcademy of Sciences
Yuquan Road 19A
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