[Wannier] Orbital magnetization of individual band

Ivo Souza ivo_souza at ehu.es
Mon Nov 5 11:26:29 CET 2018

Dear Tomasz,

On Fri, 2 Nov 2018, Tomasz Woźniak wrote:

> Dear Wannier90 Users,
> According to eq. 12.20 in User Guide, the orbital magnetization at given 
> k point is calculated in the berry module as a sum over all bands. Is it 
> possible to calculate the orbital magnetization of a single individual 
> band?

The orbital magnetization is calculated by tracing over the occupied 
bands. Thus, all you need to do is to trick the code into thinking that 
the (isolated) band of interest is the only one that is occupied.

The occupancies are set in the routine pw90common_get_occ in the file 
src/postw90/postw90_common.F90. I suggest setting there the occupancy of 
the band of interest to one, and the occupancies of the other num_wann-1 
wannierized bands to zero.



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