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Re: [abinit-forum] where can i get the electronic free energy

From: matthieu verstraete <matthieu.jean.verstraete@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] where can i get the electronic free energy
Date: Wed, 21 Jan 2009 15:16:12 +0100
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if you have used a metalliic value for occopt (>=3) then the total energy is the free energy, with the entropic term. Check the output for the electronic entropy term T.S as well.

Matthieu

On Wed, Jan 21, 2009 at 1:42 PM, <tomblister@hotmail.com> wrote:

Dear all,

I wonder how can i get electronic free energy from abinit output file. i know
after every calculation, i can get 'internal energy', 'total energy', 'hartree
energy', etc. Which one is electronic free energy?

thanks in advance!

sincerely,
tom

--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF)
Dpto. Fisica de Materiales,
U. del Pais Vasco,
Centro Joxe Mari Korta, Av. de Tolosa, 72, Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain Fax : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500

[abinit-forum] where can i get the electronic free energy, tomblister, 01/21/2009
- Re: [abinit-forum] where can i get the electronic free energy, matthieu verstraete, 01/21/2009