[lammps-users] Calculating occupancy of a Wigner-Seitz cell?

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1

Hey All,

Curious if anyone on the list is aware of a code (part of LAMMPS or otherwise) which could be used to do the following:

  1. 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)
  2. 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)

Thanks,

Dave

David E. Farrell

Graduate Student

Mechanical Engineering

Northwestern University

email: d-farrell2@…435…

2

Computing Voronoi tesselations (in the general case) is not easy,
particularly in parallel, so I'd post-process it.

LAMMPS doesn't have a way to dump time-averaged per-atom
quantities (e.g. a time-averaged position) ... I'd have to think
about how best to do that.

Steve