Hi all,
I try, to no avail, to modify my input file for twisted bilayer graphene to work with the BNCH.ILP potential.
I start from a working input file using the KC potential.
I replace
pair_style hybrid/overlay rebo kolmogorov/crespi/z 22.6
pair_coeff * * rebo CH.airebo C C
pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C
with
pair_style hybrid/overlay rebo ilp/graphene/hbn 16.000000
pair_coeff * * rebo CH.airebo NULL C
pair_coeff * * ilp/graphene/hbn BNCH.ILP C C
I also added
newton on
and use
atomic_style full
I have compiled with the USER-MISC package.
It runs until the end, but unlike the KC potential, there seems to be no interaction between the top and bottom layer. Hence, the system relaxes after 4 time steps, and the z-coordinates are unchanged. With the KC-potential, I was correctly getting registry-dependent interlayer distances.
Am I missing something in my LAMMPS input file to activate this potential?
I attach the modified input file for reference.
Regards,
Nicolas
lammps.in (235 KB)