Dear Lammps-users,

I want to use voronoi/atom in Lammps to get the nearest neighbor number, nearest neighbor list, i.e, the ID of all nearest neighbors for each atom in my configurational cell.

Atom Eye shows that the nearest neighbor number is 4-6, which is reasonable. However, the Voronoi result shows that the nearest neighbor number is 11-24, which is so large and obviously unreasonable. But the atomic volume resulted from the Voronoi analysis is reasonable.

My input command look like following:

compute AtomicVolume all voronoi/atom peratom yes

**dump** AtomicVolume all custom 10 volume.*.E11.txt id c_AtomicVolume[1] c_AtomicVolume[2]

compute V1 all voronoi/atom neighbors yes

**dump** V1 all local 1 InitialVoronoi.E11.txt index c_V1[1] c_V1[2] c_V1[3]

run 0

Both of these show the nearest neighbor count is 11-24.

Is there something wrong?

Thanks,

Zhao