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[tomtom <tomblister@hotmail.com>]

Dear PMA,
  Thanks for your response. I'll follow your suggestions.

sincerely,
tom
10/22/2008.


> Date: Tue, 21 Oct 2008 07:19:06 +0200
> From: anglade@gmail.com
> To: forum@abinit.org
> Subject: Re: [abinit-forum] question about superlattice calculation
>
> 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

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