The ABINIT Users Mailing List ( CLOSED )

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

Hi
whatever you're going to do with your supercell you just have to give
abint the right atoms coordinate and lattice primitive vector and
Abinit is going to perform the calculation.
Note however that:
- you need to use chkprim 0 if you want to use a supercell which is a
multiple of a primitive cell (for instance 27 fcc cell ).
- for some kind of optimization you might want to prevent the original
symetries of your cell to interfer with for instance optimisation: put
"nsym 1" in your input
-you'll need less k-point in the long direction of your cell. Be sure
to have a look at the input variable "prtkpt"
- you might encounter convergency problem. So don't forget things like
tsmear, occopt, iprcel, dielng ...

regards

PMA

On 12/1/06, Javad hashemifar <jhashemifar@gmail.com> wrote:
> Hello
>
> Although I am new in abinit community but I feel you question is not
> clear. For what purpose do you want to use supercell (impurity, thin
> films, clusters, ...). And for making such supercell what you expect
> from abinit to do?
>
> regards
> S. Javad Hashemifar
>
> On 12/1/06, kamala.raghavan@ge.com <kamala.raghavan@ge.com> wrote:
> > Hello,
> >
> > i wanted to build a supercell. Can we do it using abint? If yes will anyone 
> tell me where I can find information on this?
> >
> > Thanks
> > Kamala
> >
>
>
> --
> ======================================
> Seyed Javad  Hashemifar,    Ph.D.
> [current:]
> Tel:+49-203-3794743        Fax:+49-203-3794742
> Fachbereich Physik, Universitat Duisburg-Essen
> 47048 Dusiburg, Germany
> [permanent:]
> Tel:  +98-311-3912375       Fax: +98-311-3912376
> Physics Department, Isfahan University of Technology
> 84156 Isfahan, Iran
> ---------------------------------------------------------------------------


--
Pierre-Matthieu Anglade