If I want to publish the bader data in a paper, how should I give the references for bader analysis?
And for example:
# X Y Z VORONOI BADER % MIN DIST
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1 2.0819 1.5695 7.4100 7.6019 7.1272 1.5873 1.0278
2 4.9318 2.3012 7.9728 7.1677 6.3946 1.4242 0.9648
What's the unit for BADER values?
Thanks
how to cite
Moderator: moderators
The units of the Bader charge is electrons. Remember to subtract the valance charge if you want to report the net charge on the atom (or ion).
The publication which describes the algorithm used in this code is: G. Henkelman, A. Arnaldsson, and H. Jónsson, A fast and robust algorithm for Bader decomposition of charge density, Comput. Mater. Sci. 36 254-360 (2006).
The publication which describes the algorithm used in this code is: G. Henkelman, A. Arnaldsson, and H. Jónsson, A fast and robust algorithm for Bader decomposition of charge density, Comput. Mater. Sci. 36 254-360 (2006).