Page 1 of 1

Geometrical center of charge

Posted: Tue Sep 22, 2020 9:20 pm
by jb23
Dear all,

I find very useful the information provided in the BCF.dat, such as the coordinates of each Bader maximum, however I would be very interested in knowing the geometrical center of electronic charge for each Bader (atom). This I expect to be very near from the Bader maximum however since I am performing VASP external electric field calculations it may not be so. Can someone guide me towards this aim?, which may be simple for developers.

Thank you for your reply,