[Wannier] Wannier Digest, Vol 72, Issue 2

Hua-Qing Huang huanghq at phys.tsinghua.edu.cn
Sun Jan 12 14:57:53 CET 2014

>Dear Wannier users,
>I am studying electronic polarization using Wannier function centers. In the 
>case of partially occupied bands entangled with empty bands, should i 
>disentangle the partially filled bands from the empty bands and multiply the 
>obtained Wannier function centers by 1 not by 2?

Dear NHB

I think the electronic polarization is a concept for insulators. If there are 
partially occupied bands, the system should be a metal according to band 

If you want to get the Wannier function for entanled bands, you can 
disentangle the bands with a proper energy window.

Best wishes,  

Huaqing Huang 
Ph.D. candidate 
Group of Condensed Matter Theory 
Department of Physics 
Tsinghua University 
Beijing, 100084 
Tel: 86-10-62772784

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