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by gaoxuew
Tue Jan 08, 2019 12:48 am
Forum: Bader
Topic: Questions on increase accuracy of Bader charges
Replies: 1
Views: 19435

Questions on increase accuracy of Bader charges

I am trying to get the Bader charges of atoms in a Cu(110) surface. The structure of the slab is in the attached 'surface.png'. c axis is perpendicular to the surfaces of the slab. After Bader charge analysis using the outputs from VASP calcualtions, I got the Bader charges on the atoms as seen in ...