The ABINIT Users Mailing List ( CLOSED )

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

In your test case, since you want to put two "full atoms" in the box,
and since you can define only "full atoms" You have to put only one A
and one B. Don't have to worry about periodic conditions.

On 11/9/05, Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp> wrote:
> Dear Joshi,
>
> This is basic. Every ABINITioner should understand the basics
> before his/her calculations. So it may be left as your homework.;-)
> Please look  into our Tutorials (and Test_*) by consulting with
> a standard textbook on solid state physics :
> http://www.abinit.org/Infos_v4.6/Tutorial/welcome.html
>
> Then you will learn by yourself thanks to our documents
> and Tutorials/Test* files. Kindly notice also our Netiquette
>    http://www.abinit.org/community/?text=netiquette
> and the FAQ :
>    http://www.abinit.org/about/?text=../Infos/FAQ
>
> Good continuation and Good luck,
> Masayoshi
>
> On 2005/11/09, at 4:39, sachinjoshi9@gmail.com wrote:
>
> > Dear ABINIT users:
> >
> > My question is regarding input co-ordinates for atoms which are
> > sitting on the edges and corners of the unit cell and hence SHARED
> > between unit cells.  For example if we have a compound AB with atoms
> > 'A' sitting on the 8 Corners of a cubic unit cell and a single atom
> > 'B' at the centre of the unit cell. Do I need to specify the positions
> > of all the 8 'A' atoms of the unit cells in the input? Or will it
> > suffice to specify the positions of just any one 'A' atom?
> > Any help is highly appreciated
> >
> > Regards
> > Joshi
> >
> >
>
>
>


--
Pierre-Matthieu Anglade