[Wien] Energy/band/atom decomposition of electronic polarization?

[Oleg Rubel]

As far as I know it is only possible to do the decomposition for a group of bands that are separated by the band gap.

For the moment, the code selects all occupied bands and prints a message

[ BerryPI ]     Number of bloch bands is [[1, 40]]

This range is passed further when preparing *.inwf file

[ BerryPI ] Calling command: /home/oleg/.local/bin/python2.7 /home/oleg/WIEN2k.14.1.2014-08-26/write_inwf -mode MMN -bands 1 40

This would be a place where you need to change the range. I should admit that I never tested it. A reasonable starting point would be to break the range into 2 subgroups of bands (separated by a gap) and check whether the resultant electronic polarization add up together (watch for pi-wrapping).

Of course, the total polarization in individual runs would not make sense because the ionic polarization is not split.


Hopefully this will help
Oleg

> On Sep 14, 2016, at 06:55, Laurence Marks <L-marks at northwestern.edu> wrote:
> 
> Does anyone know if there is a way to decompose the electronic polarization to determine which energy range/band(s) or even atom matter? (By atom is probably unreasonable.) Maybe a tweak of the flow of berrypi, or some Wannier90 manipulation (or something else)?
> 
> ---
> Professor Laurence Marks
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