Geometrical center of charge

Bader charge density analysis

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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,

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