But it is showing Pair coeff for hybrid has invalid style. Can I use bond order potential with hybrid pair style actually? Thanks in advance.
yes, you can, but not in the way you seem to intend to do it. also
your choice of REBO cannot work. steve was telling you about the
syntax error in your input.
but there is also a grave conceptual problem: for manybody potentials,
atom types must be "wholly" contained. i.e. you can have a specific
atom type only mapped to one manybody potential at a time.
when you map two atom types, you also have all interactions between
those two atom types (pairs, triples, etc.) contained. you cannot
selectively override specific pairs or triples.
you can only selectively provide inter-type pairwise interactions with
pairwise additive potentials, e.g. how you use lj/cut (but the cutoff,
you are using there is odd. do you want to do a repulsive only
interaction? for a system that isn't?).
thus the first bob pair_coeff collides with the second and that
collides with all rebo coeff statements. the use of the first three
rebo potentials is correct, but the fourth is very wrong and also
collides with the second bop coeff statement.
in short, you have two syntax errors, but they are a minor issue
compared with a completely bogus choice of parameters and intentions
to mix and match interactions in an unphysical way.
Thanks a lot for your detailed reply. I got the point you are trying to indicate. But can you please suggest me what type of potential I should be using for Cu-graphene and H-graphene interactions? Thanks again.
Joy
Thanks a lot for your detailed reply. I got the point you are trying to indicate. But can you please suggest me what type of potential I should be using for Cu-graphene and H-graphene interactions? Thanks again.
this is not my area of research, so i don't know by heart. you have to
do what everybody has to do in this kind of situation and search the
literature.