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Another attempt to add Lebedeva potential #1230

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zbych127 commented Nov 28, 2018

Purpose

Lebedeva potential for anisotropic van der Waals interlayer interaction in graphene.

Author(s)

Zbigniew Kozioł, National Center for Nuclear Research, Otwock-Świerk, Poland

Backward Compatibility

No backward compatibility is broken.

Implementation Notes

The code is written in an analogy to the code for Kolmogorov-Crespi potential. Compilation goes the same way as for Kolmogorov-Crespi. Values of potential and it's derivatives were tested for consistency between results obtained in LAMMPS by comparing them with these obtained with Lennard-Jones and Kolmogorov-Crespi models. The code was tested also by I. Lebedeva and her co-workers. Other features of LAMMPS functionality are not affected.

Post Submission Checklist

  • The feature or features in this pull request is complete
  • Suitable new documentation files and/or updates to the existing docs are included
  • One or more example input decks are included
  • The source code follows the LAMMPS formatting guidelines

Further Information, Files, and Links

Original potential and parameters:
Cite as: Irina V. Lebedeva, Andrey A. Knizhnik, Andrey M. Popov, Yurii E. Lozovik, Boris V., Modeling of graphene-based NEMS, Physica E 44 (6), 949 (2012), https://doi.org/10.1016/j.physe.2011.07.018
Parameters modified by Zbigniew Kozioł and additional information: https://arxiv.org/abs/1803.05162

zbych127 and others added some commits Nov 28, 2018

@akohlmey

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akohlmey commented Nov 29, 2018

@zbych127 thanks for your perseverance. this looks good. however, you will have to wait a couple of weeks or so before it will be merged, since we are currently in bugfix-only mode in preparation for the next stable release. please stay tuned...

@akohlmey akohlmey self-requested a review Dec 3, 2018

@akohlmey akohlmey referenced this pull request Dec 3, 2018

Merged

Collected post stable patches #1242

4 of 4 tasks complete
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