[Wannier] target at one or several bands just below fermi level

Chen, Liping lchen49 at UR.Rochester.edu
Wed May 14 17:36:00 CEST 2014


Dear wannier users,

I'm investigating alpha-SiO2 with wannier90. For alpha-SiO2 ( with 3 Si and 6 O in the unit cell), there are three sets of bands (with 6, 6 and 12 bands) below fermi level. While the first set with 6 bands is composed of O s orbitals, the second and third sets with 6 and 12 bands are composed of O p orbitals. When I target at the later 18  bands with the projection of O:p, I can get MLWF quite well. But now I only want to target at one or several bands just below the fermi level, is it possible to do that (since all the 18 bands seem to have the same composition)? I have tried different projections, all of them fails. Is there anyone who can give me some hints? Thanks!

Liping Chen
Department of Chemistry
University of Rochester

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