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Re: [abinit-forum] Structural optimization of non-cubic crystal

From: "Jin Zhang" <jin.zhang.pku@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Structural optimization of non-cubic crystal
Date: Wed, 13 Dec 2006 20:39:59 +0800
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You can perform cell optimization by setting optcell to non-zero (please refer to abinit manual for details).

Best,
Jin Zhang

On 12/13/06, Chol-Jun Yu <yucj@ghi.rwth-aachen.de> wrote:

Dear all,

I need to know how to perform the structural optimization of the non-cubic
lattice crystals in ABINIT. For example, in tetragonal lattice we must
determine the lattice constants a and c (or a and d=c/a). How can I determine
these lattice parameters simultaneously?

Thank you very much in advance.

Yu, Chol-Jun.

Computational Materials Engineering(CME)
Center for Computational Engineering Science(CCES)
Institute of Mineral Engineering(GHI)
RWTH Aachen
Mauerstrasse 5
D-52064 Aachen, Germany
Tel: ++49 241 80 94969
Fax: ++49 241 80 92271
e-mail: yucj@ghi.rwth-aachen.de
homepage: http://www.ghi.rwth-aachen.de/www/

--
Dep. of Physics, Peking University
Beijing, P.R.China
Phone: 86-10-62-753-190

Structural optimization of non-cubic crystal, Chol-Jun Yu, 12/13/2006
- Re: [abinit-forum] Structural optimization of non-cubic crystal, Jin Zhang, 12/13/2006
- Re: [abinit-forum] Structural optimization of non-cubic crystal, Michel Côté, 12/18/2006