Question on the pair potential table

I am trying to use Pair style table to reproduce the Radial distribution function,I tried to use the rdf with Boltzmann inversion to get the Pair potential U0 to start. But the potential table the forth colums is the F(-deltaE/delta r) and the E with a high value is hard to get, and some times after some steps of running, There is an ERROR: Pair distance < table inner cutoff, I have no idea about how to solve this problem.

Another question is whether in lammps, the ‘pair’ is consisted of both bond and nonbond interaction, I tried and thought It is Yes, but I still want to know is there any script or code only consist the nonbond interaction of the bead while RDF can be calculated correctly.

GAIMOXING1_in(1).file (4.1 KB) (138.2 KB)
potential.table (6.2 KB)
potential_2.table (5.5 KB)
potential_3.table (6.6 KB)

My coeds here, hope you can help.

If you want a timely response, you need to choose the correct category. The “Materials Project” category is not suitable for asking questions about LAMMPS. If I had not stumbled across your post by accident it would probably have sat unanswered for a very long time.

This error means that atoms have come closer than the distances covered in your potential table file. That usually is an indication that either your geometry is bad or the potential file.

As is described in the documentation, “pair style” only covers interactions by particles that are not connected with an explicit bond. Whether visualization tools display a bond or not is irrelevant in that regard; those are often determined based on simple distance heuristics and should not be over-interpreted.

All relevant discussions are in the documentation of the compute rdf command. Please read it carefully.