Twisted bilayer graphene LAMMPS simulation with different force fields

LAMMPS LAMMPS General Discussion
1

IPS1_08.lmp (574.3 KB)
lammps.scriptdrip (728 Bytes)
lammps.scriptILP (898 Bytes)
lammps.scriptKC (773 Bytes)

Dear All,

I have been relaxing twisted bilayer graphene system using three different interlayer potentials.

  1. DRIP+rebo
  2. ILP+rebo
    3.KC+rebo

However when I plot the in-plane displacement only DRIP+rebo gives the correct values. Both ILP and KC potentials result in a very small in plane and out of plane displacements and the figure also not looks correct (I have included the figures as an attachement).

Please comment on this problem

[quote=“nadee, post:1, topic:44531, full:true”]
IPS1_08.lmp (574.3 KB)
lammps.scriptdrip (728 Bytes)
lammps.scriptILP (898 Bytes)
lammps.scriptKC (773 Bytes)

Inplane and outofplane comparison.docx (735.8 KB)