Proper use of BNCH.ILP potential?

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


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.

Nicolas (235 KB)

Please try contacting the author of this pair style. E-mail address should be in the source code.

HTH, Axel.