Geometrical center of charge

Bader charge density analysis

Moderator: moderators

Post Reply
jb23
Posts: 1
Joined: Tue Sep 22, 2020 9:09 pm

Geometrical center of charge

Post 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,

juan
Post Reply