I want to model several layers of hBN in LAMMPS.
First, for two layers, I created a lammps data file from vasp POSCAR using atomsk. It is like this:
# hBN_bilayer 3200 atoms 2 atom types 0.000000000000 50.248565674000 xlo xhi 0.000000000000 87.033068756000 ylo yhi 0.000000000000 24.853632450000 zlo zhiMasses 1 10.81000000 # B 2 14.00700000 # NAtoms # atomic 1 2 0.000000000000 1.450551189000 5.780448675000 2 2 1.256214141900 3.626377907900 5.780448675000 3 1 0.000000000000 1.450551189000 1.926816225000...
I want to use extep
potential inside each layer and ilp/graphene/hbn
between layers.
pair_style hybrid/overlay extep ilp/graphene/hbn 16.0 1pair_coeff * * extep BN.extep B Npair_coeff * * ilp/graphene/hbn BNCH.ILP B N
But when I run this, it says
ERROR: Pair style ilp/graphene/hbn requires atom attribute molecule
How do I specify this attribute for different layers?
I tried to read the manual page https://docs.lammps.org/pair_ilp_graphene_hbn.html but I could not get how to do it.