| Title
A single sentence description.
|
Stillinger-Weber (SW) Model Driver v005 |
|---|---|
| Description | This is a model driver for the generalized Stillinger-Weber (SW) potential, which includes both two-body and three-body terms. It was originally developed to describe interactions in solid and liquid forms of silicon. The key idea underlying the functional form is a geometric constraint introduced through the three-body term that preferences the ground state crystal structure. The generalized SW form includes support for multiple species. This driver is compatible with the SW potential implemented in LAMMPS, however the parameter format is different (see the README file for details). In timing tests, this driver is comparable to or somewhat faster than the implementation in LAMMPS. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Mingjian Wen |
| Maintainer |
Mingjian Wen |
| Implementer |
Mingjian Wen Yaser Afshar |
| Developer |
Frank H. Stillinger Thomas A. Weber |
| Published on KIM | 2021 |
| How to Cite |
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 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information. [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, Afshar Y, Stillinger FH, Weber TA. Stillinger-Weber (SW) Model Driver v005. OpenKIM; 2021. doi:10.25950/934dca3e [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. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| MD_335816936951_005 |
| 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_005 |
| DOI |
10.25950/934dca3e https://doi.org/10.25950/934dca3e https://commons.datacite.org/doi.org/10.25950/934dca3e |
| KIM Item Type | Model Driver |
| KIM API Version | 2.2 |
| Simulator Potential Compatibility |
LAMMPS : sw — 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. |
| Previous Version | SW__MD_335816936951_004 |
| SW__MD_335816936951_005.txz | Tar+XZ | Linux and OS X archive |
| SW__MD_335816936951_005.zip | Zip | Windows archive |