BaderIntegration

Bader integration using weighted integration

This code takes the grid-based output from VASP as from CHGCAR or AECCAR files and performs Bader integration over the basins of attraction. The call

weight_int CHGCAR [grid1] [grid2] ...

uses the first grid to define atom-centered basins of attraction, and integrates each grid-defined quantity over those same basins of attraction. At a minimum, one grid file can be used. The grids must all be compatible: same grid dimensions defined for each. It does not check that the atomic coordinates are the same, and it only reads in the first grid found in the file; thus, it requires some hacking of the files in order to, e.g., integrate the magnetization. There are a few options available:

• -a assigns volumes to true basins (maxima) rather than explicitly to atoms.
• -s divides (scales) the integral by the total volume of the cell; required to compute a Bader charge.
• -o base output the weights on a grid, to be used for visualization; "base" is the name of the weight file: base0001
• -n N output only the weight for atom/basin N
• -V use Voronoi volumes instead of Bader (basins of attraction)
• -v/-t verbose or testing (extra verbose) modes