pair style hybrid

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1

Dear LAMMPS dev,

I want to use pair_style hybrid of airebo and tersoff in my system. In my system, I want my carbon at z=13.4757 and 12.704 interact with each other and interact with silicon at z=10.8872. But I dont want my carbon listen above interact with any SiC (except for the upper most layer Si I listed above). So I used

pair_style hybrid tersoff/omp airebo/omp 3.0 1 1
pair_coeff * * tersoff/omp SiC.tersoff C Si NULL
pair_coeff * * tersoff/omp SiC.tersoff NULL Si C
pair_coeff * * airebo/omp CH.airebo NULL NULL C
pair_coeff 1 3 none
pair_coeff 1 1 none
pair_coeff 2 2 none

it listed all pair coeffs are not set?

I will post my data files for reference

LAMMPS data file. CGCMM style. atom_style atomic generated by VMD/TopoTools v1.1 on Wed Sep 28 15:55:13 -0700 2011
22 atoms
0 bonds
0 angles
0 dihedrals
0 impropers
3 atom types
0 bond types
0 angle types
0 dihedral types
0 improper types
0.0 3.0807 xlo xhi
0.0 5.33593 ylo yhi
-30.0 45.1174 zlo zhi

Pair Coeffs

2

Dear LAMMPS dev,

I want to use pair_style hybrid of airebo and tersoff in my system. In my system, I want my carbon at z=13.4757 and 12.704 interact with each other and interact with silicon at z=10.8872. But I dont want my carbon listen above interact with any SiC (except for the upper most layer Si I listed above). So I used

pair_style hybrid tersoff/omp airebo/omp 3.0 1 1
pair_coeff * * tersoff/omp SiC.tersoff C Si NULL
pair_coeff * * tersoff/omp SiC.tersoff NULL Si C
pair_coeff * * airebo/omp CH.airebo NULL NULL C
pair_coeff 1 3 none
pair_coeff 1 1 none
pair_coeff 2 2 none

it listed all pair coeffs are not set?

The second pair_coeff line overrides the first. This combination of settings cannot work. With manybody potentials you always define interaction for all permutations of the selected atom types and thus there must not be any overlaps.

Axel