Atomic probability density function calculation

Atomic probability density function is a very useful quantity, which provides information about the local potential energy surface profile, possible diffusion pathways, and respective barrier energy. To compute the atomic probability density of elements within the unit cell using atomic trajectories, DEVEL divides the unit cell into a (100×100×100) small voxels, and counts how many times a particular element lies in a given voxel over the entire simulation length and normalizes it with time and volume of the voxel. DEVEL calculates the element resolved and total probability density function in the unit cell in VESTA format.

Figure (a,b) The calculated Cu probability density map in (111) planes in Cu7PSe6 at 100 K and 500 K. (c) The calculated Cu probability density map in (111) planes in Cu7PSe6 at 500 K with frozen host lattice, the Cu shows the localized diffusion16.