AB stacking energy bilayer graphene

Materials Project
1

Dear All,

I have performed LAMMPS MD run to obtain the AB stacking energy. But I get very high positive value for the energy.

I have attached files of my simulation. The system has 524 atoms.
The total potential energy is about 868632.9

I think this type of large potentail are due to some problems in the system.

Can you please comment on this

ABbilayergraphene.lmp (22.2 KB)
lammps.script (735 Bytes)
log.lammps (3.7 KB)

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