4.2 About Bader's analysis

In http://theory.cm.utexas.edu/henkelman/code/bader/ one can find a software that performs Bader's analysis starting from charge on a regular grid. One should use PAW to compute the charge density. The required "cube" format can be produced using pp.x (info by G. Lapenna who has successfully used this technique, but adds: ``Problems occur with polar X-H bonds or in all cases where the zero-flux of density comes too close to atoms described with pseudo-potentials"). This code should perform decomposition into Voronoi polyhedra as well, in place of obsolete code voronoy.x (removed from distribution since v.4.2). Alternatively, you can use CRITIC2, available at https://github.com/aoterodelaroza/critic2, which can read directly pw.x output and ``XSF'' files. CRITIC2 functionaly include Bader's AIM, ELF, laplacian of density and potentials, non-covalente interaction (NCI) plots and much more.