[ase-users] another nearest neighbor list question

[John Kitchin]

for the nearest neighbor list, would you expect to get 12 results for
the atom at the origin of an FCC bulk lattice (not counting the atom
itself)? I only get 6 neighbors. Am I misunderstanding the results, or
how to setup the list?

from ase.lattice.cubic import FaceCenteredCubic
from ase.calculators.neighborlist import *

atoms = FaceCenteredCubic(directions=[[0,1,1], [1,0,1], [1,1,0]],
                          size=(1,1,1), symbol='Cu', pbc=(1,1,1))


nl = NeighborList([2.6/2.],bothways=False,self_interaction=False)
nl.update(atoms)
indices, offsets = nl.get_neighbors(0)

print indices
print offsets

[0 0 0 0 0 0]
[[ 0  0  1]
 [ 0  1 -1]
 [ 0  1  0]
 [ 1 -1  0]
 [ 1  0 -1]
 [ 1  0  0]]


John

-----------------------------------
John Kitchin
Assistant Professor
Doherty Hall A207F
Department of Chemical Engineering
Carnegie Mellon University
Pittsburgh, PA 15213
412-268-7803
http://kitchingroup.cheme.cmu.edu