Dear Daniel,
Hello.Thank you very much for your reply.Now I still have one question about your answer:
Some atoms maybe lie at the border between two neighboring voronoi cells. Which voronoi cell are these atoms included into when calculating the first column data and the second column data?
Thank you very much for your answer.
Best regards,
Some atoms maybe lie at the border between two neighboring voronoi cells.
Which voronoi cell are these atoms included into when calculating the first
column data and the second column data?
Atoms in LAMMPS are points. A point will always end up in one voronoi
cell. in the unlikely event that an atom is _exactly_ equidistant from
two cell centers it will probably be "pure chance" which cell it ends
up in. You'd have to dive into the Voro++ library internals to figure
out how this fringe case is handled exactly.
Daniel