[Pw_forum] Dear All, question about the wannier90 use

[文沈]

Thanks Nicola,
So you mean in the real space, if we use wannier function instead of plane
wave, there will be no overlap in real space? This will mean no exchange
coupling when using wannier function, is this correct?

best

Wen
On Fri, Jul 17, 2009 at 8:18 AM, Nicola Marzari <marzari at mit.edu> wrote:

> ?? wrote:
> > Dear Nicola,
> > Thanks for your reply.
> > What I want to do is the calculate the different orbital overlap. I mean
> > for example for Ti atom, I want to know how to calculate the Wannier
> > function for dz2 orbital and dxy orbital and then to calculate the
> > overlap between these orbitals, not only the total d orbitals.
>
>
> They are orthogonal - zero overlap.
>
> > besides,
> > I read through the output file for wannier90, I find that inside it
> > there are a number of wavefunctions which is stated with WF centre and
> > spread. If you know what is these WFs, please explain this to me.
>
> you need to read the manual, or the 1997 prb. those are the spreads
> and centers of the wannier functions.
>
>                        nicola
>
> --
> ---------------------------------------------------------------------
> Prof Nicola Marzari   Department of Materials Science and Engineering
> 13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
> tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090717/8c056597/attachment.htm