Thank you for your response.
> Thank you for your response.
> But I have a question, what do you mean by a very large N? how large?
without the finite size correction, the limit of g(r) for large r is not
1.0, but (n-1)/n. this is typically a small deviation.
I repeated the simulation for a large box but still did not get the same
answers as my own calculations, the values differ greatly. they don't even
share the same pattern.
the rdf compute in LAMMPS is in use for a very long time by many people,
and it has been validated against external code many times. i am very
confident, that it is correct. could it be, that your own code is not
implemented correctly, or you are not correctly using the rdf compute in
LAMMPS or that you are not plotting/analyzing the output from LAMMPS
correctly?
> I should also mention that I am doing this on an fcc crystal. does it
make any difference?
no.
axel.