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

JinLuo Cheng jinluocheng.phys at gmail.com
Wed May 14 17:40:40 CEST 2014


Hi Liping,
     Can you give more details? It's hard to tell whether the problem is 
from the projection or from the band selection.

Best,
JinLuo Cheng

On 2014?05?14? 17:36, Chen, Liping wrote:
> 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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JinLuo Cheng

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Email:  jinluocheng.phys at gmail.com, jcheng at b-phot.org
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