| Title
A single sentence description.
|
Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002 |
|---|---|
| Description | Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
I Nikiforov |
| Maintainer |
I Nikiforov |
| Developer | I Nikiforov |
| Published on KIM | 2019 |
| How to Cite |
This Test Driver is archived in OpenKIM [1-3]. [1] Nikiforov I. Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002. OpenKIM; 2019. doi:10.25950/dd36239b [2] 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 [3] 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.
| TD_034540307932_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.
| LatticeConstant2DHexagonalEnergy__TD_034540307932_002 |
| DOI |
10.25950/dd36239b https://doi.org/10.25950/dd36239b https://commons.datacite.org/doi.org/10.25950/dd36239b |
| KIM Item Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 2.0 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| LAMMPS |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Shell |
| Previous Version | LatticeConstant2DHexagonalEnergy__TD_034540307932_001 |
| LatticeConstant2DHexagonalEnergy_graphene_C__TE_638394465817_002 |
| LatticeConstant2DHexagonalEnergy__TD_034540307932_002.txz | Tar+XZ | Linux and OS X archive |
| LatticeConstant2DHexagonalEnergy__TD_034540307932_002.zip | Zip | Windows archive |