pair_style gw command

pair_style gw/zbl command

Syntax

pair_style style
  • style = gw or gw/zbl

Examples

pair_style gw pair_coeff * * SiC.gw Si C C

pair_style gw/zbl
pair_coeff * * SiC.gw.zbl C Si

Description

The gw style computes a 3-body Gao-Weber potential; similarly gw/zbl combines this potential with a modified repulsive ZBL core function in a similar fashion as implemented in the tersoff/zbl pair style.

Unfortunately the author of this contributed code has not been able to submit a suitable documentation explaining the details of the potentials. The LAMMPS developers thus have finally decided to release the code anyway with only the technical explanations. For details of the model and the parameters, please refer to the linked publication.

Only a single pair_coeff command is used with the gw and gw/zbl styles which specifies a Gao-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:

  • filename
  • N element names = mapping of GW elements to atom types

See the pair_coeff doc page for alternate ways to specify the path for the potential file.

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

pair_coeff * * SiC.gw Si Si Si C

The first 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 GW file. The final C argument maps LAMMPS atom type 4 to the C element in the GW file. If a mapping value is specified as NULL, the mapping is not performed. This can be used when a gw 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.

Gao-Weber files in the potentials directory of the LAMMPS distribution have a ”.gw” suffix. Gao-Weber with ZBL files have a ”.gz.zbl” suffix. The structure of the potential files is similar to other many-body potentials supported by LAMMPS. You have to refer to the comments in the files and the literature to learn more details.


Mixing, shift, table, tail correction, 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 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.


Restrictions

This pair style is part of the USER-MISC package. It is only enabled if LAMMPS was built with that package. See the Making LAMMPS section for more info.

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

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