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Re: [abinit-forum] convergence study

From: "matthieu verstraete" <matthieu.jean.verstraete@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] convergence study
Date: Thu, 18 Sep 2008 12:22:21 +0200
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In GGA yes, and very occasionally in LDA. Check Richard Martin's book or any review of DFT for these effects. Also depends crucially on your pseudopotential.

On Thu, Sep 18, 2008 at 11:34 AM, <mozhganamini@yahoo.com> wrote:

Dear all,
I have done convergence study for acell in PbTiO3 and the result for
acell(4.01) is more than it's experimental value(3.96).but in most papers which
I observed the theoretical results are smaller than the experimental ones.
now I'd like to know is it possible to get larger values for lattice constants
than the experimental ones?
Thanks alot in advance

--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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] convergence study, mozhganamini, 09/18/2008
- Re: [abinit-forum] convergence study, matthieu verstraete, 09/18/2008