[Pw_forum] Dear All, question about the wannier90 use

[Nicola Marzari]

?? 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

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Prof Nicola Marzari   Department of Materials Science and Engineering
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