The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

PS: The BigDFT part (cluster) is also able to do non periodic calculation.

On 1/15/07, Matthieu Verstraete <mjv500@york.ac.uk> wrote:
> Dear Ariesto,
>
> to be able to post to the abinit forum you must become a member. See
> http://www.abinit.org/wws and
> http://www.abinit.org/wws/info/forum
>
> Abinit is a strictly periodic code in all 3 dimensions. The standard
> procedure for slabs wires or molecules is to use a supercell. See the
> references cited in the web pages for references about this if you are not
> clear about this.
>
> Matthieu
>
> --
> ================================================================
> Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
> Dept. of Physics, University of York,     tel: +44 1904 43 22 08
> Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14
>
> ---------- Forwarded message ----------
> Date: Mon, 15 Jan 2007 05:43:28 +0700
> From: m_ariesto <m_ariesto@brawijaya.ac.id>
> To: mjv500@york.ac.uk
> Subject: can abinit handle semiinfinite system?
>
> Dear Dr. Matthieu Verstraete,
> I ask your question personaly because my mail sent to forum have been rejected
> with no clear reason.
>
> I wonder can we calculate semi infinite (e.g. infinite along x direction and
> limited by 2 edges along y direction, like  model of graphene )?
> how do we set k point option and rprim then?
> your explanation will be valuable for me.
> yours sincerely,
> Ariesto


--
Pierre-Matthieu Anglade