Dear all,
I am computing (doing relaxation of) graphene/hBN vdW heterostructures and find that Kolmogorov-Crespi potentials seem to be good for the coupling between graphene layers while ILP potentials are valid for the coupling between graphene and hBN layers.
First, I would like to ask, are there KC potentials for the coupling between graphene and hBN layers? if yes, where can I download their parameter files?
If not, can and how can I introduce two potential models (KC for graphene-graphene and ILP for graphene-hBN) in Lammps?
I tried
pair_coeff * * ilp/graphene/hbn BNCH.ILP C NULL B N # long range
pair_coeff * * kolmogorov/crespi/full CH_taper.KC C C NULL NULL # long range
but it did not work and there was an error message
“ERROR: All pair coeffs are not set (src/INTERLAYER/pair_ilp_graphene_hbn.cpp:188)”
Could anyone give me suggestions?
Thanks in advance,
Viet-Hung