I am designing the potential for BN bilayer. The atoms types are
B1 - type 1
N1 - type 2
B2 - type 3
N2 - type 4.
The B1 and N1 atoms are in one layer and the B2 and N2 atoms are in the second layer.
I want to define the intralayer interactions by a Tersoff potential and the interlayer by an L-J potential. Here how I define:
The only change I had to do is “pair_coeff * * tersoff BNC.tersoff B N B N”. This is running without any error. I am trying to reproduce some numbers using nanoindentation simulation. So, am I defining the potential in a correct way?
If you want to have separate treatment of the two layers, you need to specify the tersoff potential twice. There should be an example for that in the manual.
Please keep in mind, that tersoff is a manybody potential, so turning off interactions by overriding pairs of atom types will not work as expected.
Dear Lammps users,
In my script, I try to read two data files.
units metal
dimension 2
boundary p s p
atom_style atomic
read_data A.lmp # box (-600 600) (0 600) (-1.76 1.76) in this data, only One atomic type is read
pair_style meam/c
pair_coeff * * library.Ni.meam Ni Ni.meam Ni
Thanks for your quick suggestion. When I prepared the minimal script, I found the mistakes in my original code.
When I generated the lammps data file by using write_data B.lmp, Section velocities should be deleted before read_date. After I deleted this section, the code does work well.