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SW__MD_335816936951_004

Title
A single sentence description.
Stillinger-Weber (SW) Model Driver v004
Description This is a model driver for the generalized Stillinger-Weber (SW) three-body potential supporting multiple species.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Mwen
Maintainer Mwen
Author Mingjian Wen
Publication Year 2018
Item Citation

This Model Driver originally published in [1-3] is archived in OpenKIM [4-6].

[1] Stillinger FH, Weber TA. Computer simulation of local order in condensed phases of silicon. Physical Review B. 1985Apr;31(8):5262–71. doi:10.1103/PhysRevB.31.5262

[2] Tadmor EB, Miller RE. Modeling Materials: Continuum, Atomistic and Multiscale Techniques. Cambridge University Press; 2011. doi:10.1017/CBO9781139003582

[3] Zhou XW, Ward DK, Martin JE, Swol FB van, Cruz-Campa JL, Zubia D. Stillinger-Weber potential for the II-VI elements Zn-Cd-Hg-S-Se-Te. Physical Review B. 2013Aug;88(8):085309. doi:10.1103/PhysRevB.88.085309

[4] Wen M. Stillinger-Weber (SW) Model Driver v004. OpenKIM; 2018. doi:10.25950/f3abd2d6

[5] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[6] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MD_335816936951_004
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.
SW__MD_335816936951_004
DOI 10.25950/f3abd2d6
https://doi.org/10.25950/f3abd2d6
https://search.datacite.org/works/10.25950/f3abd2d6
KIM Item TypeModel Driver
KIM API Version2.0.2
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.
89.93% C++
7.57% Python
2.50% Shell
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