about RDF

Dear all,

I am using eam/fs potential with cutoff radious=4.2 A . rdf compute is used for crystal identification by these commands : compute RDF g rdf 400 fix b all ave/time 1000 1 1000 c_RDF file tmp.rdf mode vector. the initial structure is BCC and rdf should shows 5 peaks but actually shows only 2.
as written in the manual Nbin should be up to cutoff radious. I’ve checked many numbers for Nbin but none of them worked. only those 2 peaks became wider by decreasing the Nbin number. please tell me what the problem is.


If you are saying you want to see extra peaks beyond the cutoff,
then you will have to post-process a dump file and calculate the
RDF yourself. LAMMPS has no way to calculate info about pairs
beyond the cutoff. If you are saying you think there should
be more peaks before the cutoff, then it is more likely you
are wrong than LAMMPS is doing something wrong.