[Pw_forum] Dear All, question about the wannier90 use

[文沈]

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.

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.


A lot of Thanks!

Wen

On Wed, Jul 15, 2009 at 10:43 PM, Nicola Marzari <marzari at mit.edu> wrote:

> ?? wrote:
> > Dear All,
> > Currently I am trying to use Wannier 90 code under Quantum espresso
> > folder to calculate the overlaps between different orbitals  for
> > different atoms.
> > What I find in the W90 tutorial is that it produce a .mmn file to give
> > the overlap matrix in k space. But what I need is the overlaps for
> > different orbitals rather than the total overlaps.
> > Anybody has  the experience to use Wannier 90 code to calculate the
> > overlaps for different orbitals in real space? Please help
>
>
> Dear Wen,
>
>
> can you detail better with orbitals are you referring to ?
>
> Mmn are <u_mk|u_nk'>, where u_mk is the periodic part of the Bloch
> eigenstate for band m, k-point k. Localized orbitals such as Wannier
> functions are orthogonal - zero overlap.
>
>                                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
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