[ase-users] NeighborList radii

[Peterson, Andrew]

Hi,

I was confused with the NeighborList module giving unexpected results,
until I came across this note from a 2008 message by JJ:

http://listserv.fysik.dtu.dk/pipermail/ase-users/2008-November/000104.html

A small "skin" will be added to the radii (default value is skin=0.3 Å),
so the effective cutoff is 1.75 Å.  All atoms within a distance of 3.5 Å
from the C atom are therefore counted as neighbors, and that is all
atoms except number 9.

If the effective cutoff is 1.75 Angstroms, then shouldn't atoms only within
a distance of 1.75 Angstroms from the central atom be counted as neighbors?
This seems like the definition of a cutoff radius to me. Why is this being
doubled to 3.5? Am I missing something in the nomenclature?

thanks,
Andy

-- 
Andrew Peterson
Assistant Professor
Brown University School of Engineering
Barus & Holley 247
184 Hope Street
Providence, RI 02912
(401) 863-2153
http://brown.edu/go/catalyst
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