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Three_Body_Stillinger_Weber__MD_335816936951_002

Title
A single sentence description.
Three-body Stillinger-Weber (SW) Model Driver
Description This is a model driver for the generalized Stillinger-Weber (SW) three-body potential supporting multiple species. It is consistent with 'pair_style sw' in the LAMMPS package, but the parameter file has a different format and the driver is less general than the LAMMPS implementation. Specifically, in the KIM parameter file, only independent pairwise parameters are read in and the three-body parameters are generated through geometric averaging. In addition, the costheta_0 parameter is assumed to be the same for all three-body interactions and the tolerance parameter introduced in LAMMPS for efficiency is not supported. See the README file for details. A Python utility "lammps_sw_2_kim_sw.py" is provided to translate LAMMPS pair_style sw parameter files to the KIM model driver format.
Disclaimer
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None
Contributor Mwen
Maintainer Mwen
Creator
Publication Year 2016
Item Citation Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MD_335816936951_002
Extended KIM ID
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Three_Body_Stillinger_Weber__MD_335816936951_002
Citable Link https://openkim.org/cite/MD_335816936951_002
KIM Item TypeModel Driver
KIM API Version1.6
Simulator Potential Compatibility
LAMMPS : — partial
This driver is consistent with 'pair_style sw' in the LAMMPS package, but the parameter file has a different format and the driver is less general than the LAMMPS implementation. Specifically, in the KIM parameter file, only independent pairwise parameters are read in and the three-body parameters are generated through geometric averaging. In addition, the costheta_0 parameter is assumed to be the same for all three-body interactions and the tolerance parameter introduced in LAMMPS for efficiency is not supported. See the README file for details. A Python utility "lammps_sw_2_kim_sw.py" is provided to translate LAMMPS 'pair_style sw' parameter files to the KIM model driver format.
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
80.75% C
19.25% Python
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