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pair_style sw command

Syntax:

pair_style sw 

Examples:

pair_style sw
pair_coeff * * si.sw Si
pair_coeff * * SiC.sw Si C Si 

Description:

The sw style computes a 3-body Stillinger-Weber potential for the energy E of a system of atoms as

where phi2 is a two-body term and phi3 is a three-body term. The summations in the formula are over all neighbors J and K of atom I within a cutoff distance = a*sigma.

Only a single pair_coeff command is used with the sw style which specifies a Stillinger-Weber potential file with parameters for all needed elements. These are mapped to LAMMPS atom types by specifying N additional arguments after the filename in the pair_coeff command, where N is the number of LAMMPS atom types:

As an example, imagine the SiC.sw file has Stillinger-Weber values for Si and C. If your LAMMPS simulation has 4 atoms types and you want the 1st 3 to be Si, and the 4th to be C, you would use the following pair_coeff command:

pair_coeff * * SiC.sw Si Si Si C 

The 1st 2 arguments must be * * so as to span all LAMMPS atom types. The first three Si arguments map LAMMPS atom types 1,2,3 to the Si element in the SW file. The final C argument maps LAMMPS atom type 4 to the C element in the SW file. If a mapping value is specified as NULL, the mapping is not performed. This can be used when a sw potential is used as part of the hybrid pair style. The NULL values are placeholders for atom types that will be used with other potentials.

Stillinger-Weber files in the potentials directory of the LAMMPS distribution have a ".sw" suffix. Lines that are not blank or comments (starting with #) define parameters for a triplet of elements. The parameters in a single entry correspond to the two-body and three-body coefficients in the formula above:

The A, B, p, and q parameters are used only for two-body interactions. The lambda, gamma, and costheta0 parameters are used only for three-body interactions. The epsilon, sigma and a parameters are used for both two-body and three-body interactions. The non-annotated parameters are unitless.

The Stillinger-Weber potential file must contain entries for all the elements listed in the pair_coeff command. It can also contain entries for additional elements not being used in a particular simulation; LAMMPS ignores those entries.

For a single-element simulation, only a single entry is required (e.g. SiSiSi). For a two-element simulation, the file must contain 8 entries (for SiSiSi, SiSiC, SiCSi, SiCC, CSiSi, CSiC, CCSi, CCC), that specify SW parameters for all permutations of the two elements interacting in three-body configurations. Thus for 3 elements, 27 entries would be required, etc.

As annotated above, the first element in the entry is the center atom in a three-body interaction. Thus an entry for SiCC means a Si atom with 2 C atoms as neighbors. By symmetry, three-body parameters for SiCSi and SiSiC entries should be the same. The parameters used for the two-body interaction come from the entry where the 2nd element is repeated. Thus the two-body parameters for Si interacting with C, comes from the SiCC entry. Again by symmetry, the two-body parameters in the SiCC and CSiSi entries should thus be the same. The parameters used for a particular three-body interaction come from the entry with the corresponding three elements. The parameters used only for two-body interactions (A, B, p, and q) in entries whose 2nd and 3rd element are different (e.g. SiCSi) are not used for anything and can be set to 0.0 if desired.


Mixing, shift, table, tail correction, per-atom energy/stress, restart, rRESPA info:

For atom type pairs I,J and I != J, where types I and J correspond to two different element types, mixing is performed by LAMMPS as described above from values in the potential file.

This pair style does not support the pair_modify shift, table, and tail options.

This pair style does not calculate per-atom energy and stress, as used by the compute epair/atom, compute stress/atom, and dump custom commands.

This pair style does not write its information to binary restart files, since it is stored in potential files. Thus, you need to re-specify the pair_style and pair_coeff commands in an input script that reads a restart file.

This pair style can only be used via the pair keyword of the run_style respa command. It does not support the inner, middle, outer keywords of the run_style command.


Restrictions:

This pair style is part of the "manybody" package. It is only enabled if LAMMPS was built with that package (which it is by default). See the Making LAMMPS section for more info.

This pair style requires the newton setting to be "on" for pair interactions.

The Stillinger-Weber potential files provided with LAMMPS (see the potentials directory) are parameterized for metal units. You can use the SW potential with any LAMMPS units, but you would need to create your own SW potential file with coefficients listed in the appropriate units if your simulation doesn't use "metal" units.

Related commands:

pair_coeff

Default: none


(Stillinger) Stillinger and Weber, Phys Rev B, 31, 5262 (1985).