[lammps-users] cutoff distance in cna/atom command

In the manual, it gives some general setting instructions for the cutoff distance for different cystal structures.

However, if I don’t know whether some phase transition (say, BCC to FCC or HCP to FCC) will happen the simulating system or not, but it is possible.

In this case, how should I set this cutoff distance in advance so as to identify such phase change?


The cutoff is a function of the material, not the lattice. A choice
of cutoff shouldn't induce a phase change.


Actually, if you have the lattice constants for
various phase of this material, you can calculate
the cutoff distances for each structure. A mean
cutoff distance can then be used. However, you
should take care that these values don’t vary too
much (or should they??).

L. Wan

2009/2/9 Jarvis Chong <zhuanghl@…24…>