The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Hello folks,

Just one more comment:
You might want to look into the test cases
(~ABINIT/Test_v1/t40, t42, t43 in v.4.6.5, or,
 ~ABINIT/tests/v1/Input/t40, t42, t43 in v.5.2.4)
Input keywords are explained in the help file:
http://www.abinit.org/Infos_v4.6/vargeo.html

In any case, GUI will be necessary to check the geometry
of the supercell ... (Actually, I use GUI to make supercells, and
remove/add atoms to them (if needed)... "Seeing is believing" ;-) )

Regards,
Masayoshi

On 2006/12/01, at 16:45, Anglade Pierre-Matthieu wrote:

> 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