Hi,
I am interested in simulating graphite using tersoff potential for in-plane interactions and LJ potential for cross-plane interactions. The code below is for 5 layers of graphenes stacked together and I am implementing pair_style hybrid/overlay command. I am getting some errors. Could you please help? I have looked at the manual but I can’t seem to find the reason why.
Best,
Jack
Error message: ERROR on proc 70: All pair coeffs are not set (src/pair_hybrid.cpp:664)
My code:
units metal
atom_style atomic
dimension 3
boundary p p p
read_data layer_5.data
pair_style hybrid/overlay lj/cut 5 tersoff tersoff tersoff tersoff tersoff
pair_coeff * * tersoff 1 C_gn.tersoff C NULL NULL NULL NULL
pair_coeff * * tersoff 2 C_gn.tersoff NULL C NULL NULL NULL
pair_coeff * * tersoff 3 C_gn.tersoff NULL NULL C NULL NULL
pair_coeff * * tersoff 4 C_gn.tersoff NULL NULL NULL C NULL
pair_coeff * * tersoff 5 C_gn.tersoff NULL NULL NULL NULL C
pair_coeff 1 2 lj/cut 0.0046616 3.35 5.0
pair_coeff 2 3 lj/cut 0.0046616 3.35 5.0
pair_coeff 3 4 lj/cut 0.0046616 3.35 5.0
pair_coeff 4 5 lj/cut 0.0046616 3.35 5.0
pair_coeff 1 5 lj/cut 0.0046616 3.35 5.0