Curious if anyone on the list is aware of a code (part of LAMMPS or otherwise) which could be used to do the following:
- calculate the Wigner-Seitz cells / 3D Voronoi diagram for a given structure (if I need to run it through a code to determine nearest neighbors first, no big deal)
- compare a second structure to the cells found in (1) to calculate the occupancy of the wigner-seitz cells
Ideally, I would be feeding in time-averaged positions - but I am not clear on if LAMMPS can do this, so I may end up post-processing it based on the data I output from LAMMPS.
The particular structure I am trying to study is 3C SiC (zincblende structure) - if that matters. Though I may also try and incorporate some of the ideas from Stephen Foiles’ recent paper in Nuclear Instruments in Physics Research B (227 pp 101-104)
David E. Farrell
email: [email protected]…435…