forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] HCP supercell

From: matthieu verstraete <matthieu.jean.verstraete@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] HCP supercell
Date: Fri, 3 Jul 2009 18:59:35 +0200
Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=gamma; h=mime-version:in-reply-to:references:date:message-id:subject:from:to :content-type:content-transfer-encoding; b=aZoe4tfTzpD8deaVO5Nz4L9KgqSxp+s78psqUQykte1yffC05U/+NPotu8zv/z8laJ ky0jJC5ZYKIqWt3827BnnJpUrNCDx26DCkWYlgZaAG2s7Y69MMu+lmHySXeQaFbMu7dK mj5cy3VBCPFV1IJRjHvfnnQLoZshQszY6CQTs=

The rprim vectors can stay the same, you just multiply the acell by 2
or 3 in the direction you want. If you got your primitive cell with
angdeg or something like that, copy the basic rprim from the output to
your supercell input file.

Matthieu

On Fri, Jul 3, 2009 at 6:44 PM, Prasun Sharma
Chowdhury<psc1983@gmail.com> wrote:
> is there any mathematical technique to construct the rprim vectors for a
> defined supercell? can anyone help me by explaining this? i have to
> construct the Zr supercell but dnt know how to construct the rprim vectors.
> thanks in advance,
> prasun
>

--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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] HCP supercell, Prasun Sharma Chowdhury, 07/03/2009
- Re: [abinit-forum] HCP supercell, matthieu verstraete, 07/03/2009