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

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