Dear lammps users
i am using hybrid pair_style to understand the diffusion behavior of carbon in iron system. pair_style of this code is as below:
pair_style hybrid eam/fs tersoff
pair_coeff * * eam/fs Iron.Carbon Fe NULL
pair_coeff 1 2 eam/fs Iron.Carbon Fe C
pair_coeff * * tersoff Carbon NULL C
but the following error accord in running this code:
LAMMPS (21 Jan 2013)
Lattice spacing in x,y,z = 1 1 1
Created orthogonal box = (0 0 -200) to (100 100 200)
1 by 1 by 1 MPI processor grid
Lattice spacing in x,y,z = 2.86 2.86 2.86
Created 42875 atoms
Lattice spacing in x,y,z = 2.464 4.267 6.436
Created 15416 atoms
ERROR: Incorrect args for pair coefficients (pair_eam_fs.cpp:55)
help me please.
Sincerely
Dear lammps users
i am using hybrid pair_style to understand the diffusion behavior of carbon
in iron system. pair_style of this code is as below:
pair_style hybrid eam/fs tersoff
pair_coeff * * eam/fs Iron.Carbon Fe NULL
pair_coeff 1 2 eam/fs Iron.Carbon Fe C
pair_coeff * * tersoff Carbon NULL C
but the following error accord in running this code:
LAMMPS (21 Jan 2013)
Lattice spacing in x,y,z = 1 1 1
Created orthogonal box = (0 0 -200) to (100 100 200)
1 by 1 by 1 MPI processor grid
Lattice spacing in x,y,z = 2.86 2.86 2.86
Created 42875 atoms
Lattice spacing in x,y,z = 2.464 4.267 6.436
Created 15416 atoms
ERROR: Incorrect args for pair coefficients (pair_eam_fs.cpp:55)
help me please.
eam/fs doesn't allow to be assigned to a specific pair of atoms.
in other words, if you want to describe Fe-Fe and Fe-C with eam/fs
you also have to do C-C interactions with eam/fs.
you are selecting manybody potentials and those are - as their
name indicates - not pairwise addidive, but you try to use them
as if they were pairwise additive. that won't work.
furthermore, pair_style hybrid makes sense if you have two
separate entities, not with a mixture or something similar.
axel.