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- 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 ...