[Wannier] Finding orbital contributions to a single band

E. H. Smith ehs73 at cornell.edu
Wed Sep 26 20:32:20 CEST 2012


Hello,

I am studying compounds that all have a single band that corresponds to an
antibonding orbital between an Pb s orbital and a F p orbital. Under
certain conditions, the Pb p orbital can mix into this band as well. I want
to see what the contribution to this band from the Pb p orbital is.

I think I use hr_plot to find the overlaps between the Wannier orbitals,
yes? How do I selectively only examine the overlaps that contribute to a
single band?

Thanks,
E Smith
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