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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.
Contributor Mwen
Maintainer Mwen
Author Mingjian Wen
Publication Year 2016
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Stillinger FH, Weber TA (1985) Computer simulation of local order in condensed phases of silicon. Physical Review B 31(8):5262โ€“5271. doi:10.1103/PhysRevB.31.5262

Tadmor EB, Miller RE (2011) Modeling Materials: Continuum, Atomistic and Multiscale Techniques (Cambridge University Press) doi:10.1017/CBO9781139003582

Zhou XW, et al. (2013) Stillinger-Weber potential for the II-VI elements Zn-Cd-Hg-S-Se-Te. Physical Review B 88(8):085309. doi:10.1103/PhysRevB.88.085309

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
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MD_335816936951_002
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
Three_Body_Stillinger_Weber__MD_335816936951_002
Citable Link https://openkim.org/cite/MD_335816936951_002
KIM Item TypeModel Driver
Simulator Potential Compatibility
LAMMPS โ€” sw โ€” 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
Previous Version Three_Body_Stillinger_Weber__MD_335816936951_001
Three Body Stillinger Weber MD_335816936951_002

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