[ase-users] another nearest neighbor list question

[Tao Jiang]

I think this is the half list as Jakob mentioned before. By doing so,
the calculator such as emt does not need to go through the whole 
list twice to calculate the total energy.

/TJ


On Feb 17, 2011, at 3:25 PM, John Kitchin wrote:

> 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
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