help

Dear all

We have used the par style as below in script Lammps

pair_style hybrid tersoff lj/cut/coul/long 12 12
bond_style hybrid harmonic
angle_style hybrid harmonic
kspace_style pppm 0.0001
bond_coeff 1 harmonic 554.1349 1.0
angle_coeff 1 harmonic 45.7696 109.47
pair_coeff * * tersoff BNC.tersoff C C
pair_coeff 1 1 lj/cut/coul/long 0.1553 3.166
pair_coeff 3 3 lj/cut/coul/long 0.0 2.058
pair_coeff * * tersoff BNC.tersoff C C
pair_coeff 2 1 lj/cut/coul/long 0.114 3.28
bond_coeff 1 harmonic 554.1349 1.0
angle_coeff 1 harmonic 45.7696 109.47
pair_coeff 1 1 lj/cut/coul/long 0.1553 3.166
pair_coeff 3 3 lj/cut/coul/long 0.0 2.058
pair_coeff 2 1 lj/cut/coul/long 0.114 3.28
we have found the error : We have used the par style as below in script Lammps

pair_style hybrid tersoff lj/cut/coul/long 12 12
bond_style hybrid harmonic
angle_style hybrid harmonic
kspace_style pppm 0.0001
bond_coeff 1 harmonic 554.1349 1.0
angle_coeff 1 harmonic 45.7696 109.47
pair_coeff * * tersoff BNC.tersoff C C
pair_coeff 1 1 lj/cut/coul/long 0.1553 3.166
pair_coeff 3 3 lj/cut/coul/long 0.0 2.058
pair_coeff * * tersoff BNC.tersoff C C
pair_coeff 2 1 lj/cut/coul/long 0.114 3.28
bond_coeff 1 harmonic 554.1349 1.0
angle_coeff 1 harmonic 45.7696 109.47
pair_coeff 1 1 lj/cut/coul/long 0.1553 3.166
pair_coeff 3 3 lj/cut/coul/long 0.0 2.058
pair_coeff 2 1 lj/cut/coul/long 0.114 3.28
we have found the error : ERROR: Incorrect args for pair coefficients (…/pair_tersoff.cpp:273)
Can you please help me out in resolving this problem

Thanks and Regards

You seem to have 3 atoms types and yet your pair_coeff command for Tersoff has only 2 types – hence the error.