how to use the property of lattice central symmetry

Hi experts,

I know this is not the LAMMPS code problem but I think someone may be able help me here.
With lammps, we are able to compute centro/atom and get an index for lattice centro symmetry. The lower the value, the more symmetric the lattice is. My question is, is there any threshold, like when the value is over 3, it is no longer lattice?

Another thing I need advice is, how to decide a cluster of atoms to be liquid phase or non-lattice solid phase?

Thank you for any advice.


about the centro symmetry, I’d guess that’s a matter of choice, I’ve never heard of a definite value, but maybe someone else can chime on that.

about whether it’s a solid or liquid phase, you should inspect the msd or the lindemann coefficient of the clusters

You could look at the original CS paper - I think I was

an author, but I don’t remember the answer to your Q.


You may look into the numerous reports in literature that have investigated MD simulation of materials during melting/solidification.

They usually measure these parameters:
pe/atom - T, Lindeamann indnex -T, mean square displacement -T, radial distribution function (rdf),