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-ma...@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 > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > http://www.numis.northwestern.edu > Corrosion in 4D http://MURI4D.numis.northwestern.edu > Partner of the CFW 100% gender equity project, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
