The ABINIT Users Mailing List ( CLOSED )

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

Hi,

I'm not quite sure to understand your question. But usually a cristal
is decribed as periodical. So, in most case a supercell is made from
the usual cristal structure.
In case you have no clues about the usual structure of your compound,
one way to deal with your problem would be to compare the formation
energies you get with abinit by optimizing your cell starting from
every reasonable "typical" structure. For very complex structure this
could be difficult and guessing the reasonable structure may require
an "empirical" model.

regards

PMA

On Tue, Oct 21, 2008 at 4:41 AM,  <tomblister@hotmail.com> wrote:
> Dear all,
>  I intend to do lattice dynamic calculation involving a superlattice.  All I
> know about this superlattice is the lattice parameter (a and c), and I don't
> know the exact structure. Should I just assume some typical structure and 
> use
> the lattice parameters to do the calculation?
> Talking about using abinit to do this kind of calculation, do you have any
> advice, suggestion?
>
> Thanks a lot in advance!
>
> sincerely,
> tom
> 10/21/2008
>



-- 
Pierre-Matthieu Anglade