Using pair_style hybrid with tersoff and LJ potentials

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1

Dear Lammps users,

In the pair_style/hybrid example:

pair_style hybrid lj/cut 2.5 tersoff tersoff
pair_coeff * * tersoff **1** Si.tersoff Si NULL
pair_coeff * * tersoff **2** C.tersoff NULL C
pair_coeff 1 2 lj/cut 1.0 1.5

 I just want to ask what does the number **1** and **2** represents in the 2nd and 3rd line. Is this the atom type or the number of atom types? If you remove this number you will get  this error: ERROR: Incorrect args for pair coefficients (../pair_hybrid.cpp:380)

Sincerely,

Dennis Arogancia
MSU-IIT
2

Dear Lammps users,

In the pair_style/hybrid example:

pair_style hybrid lj/cut 2.5 tersoff tersoff
pair_coeff * * tersoff *1* Si.tersoff Si NULL
pair_coeff * * tersoff *2* C.tersoff NULL C
pair_coeff 1 2 lj/cut 1.0 1.5

I just want to ask what does the number *1* and *2* represents in the 2nd and 3rd line. Is this the atom type or the number of atom types?

​neither. this examples uses a pair style multiple times as substyle
(tersoff) and the numbers are needed to assign which pair_coeff lin​e
belongs to which substyle.

If you remove this number you will get this error: ERROR: Incorrect
args for pair coefficients (../pair_hybrid.cpp:380)

​of course. that is an error.

axel.​