[lammps-users] problem with pair_coeff

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1

Hi,

We 've made the differents corrections in the input script, the problem is still there, but it's just different this time, the input script is following:

             pair_style hybrid lj/cut 5.7 tersoff
             pair_coeff 1 1 lj/cut 0.00088 2.28 5.7 # He--He
             pair_coeff 1 2 lj/cut 0.0055 2.88 5.7 # He--Si (2)
             pair_coeff 2 2 si. tersoff Si Si # Si (2)--Si (2)

we have in the output file the following:

LAMMPS (22 Jan 2008)
Lattice spacing in x,y,z = 0.5 0.5 0.5
Created orthogonal box = (0 0 -55) to (5 2.5 55)
  1 by 1 by 1 processor grid
Created 88000 atoms
ERROR: Pair coeff for hybrid has invalid style

we know like previously, that the problem is in the last command of pair_coeff ( pair_coeff 2 2 si. tersoff Si Si ).

Any suggest would be much appreciated !

P.S: there is no space between "si." and "tersoff." .

THANKS.

2

Hi,

Try replacing the last line

"pair_coeff 2 2 si. tersoff Si Si"

with

"pair_coeff * * tersoff si.tersoff NULL Si"

assuming that you have only two atom types and that the 2nd atom type is Si.

Zhun-Yong