| Title
A single sentence description.
|
Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers |
|---|---|
| Description | This Test Driver computes the equilibrium lattice spacing and cohesive energy of a 2D hexagonal monolayer crystal using Polak-Ribiere conjugate gradient minimization in LAMMPS. Through pipeline.stdin.tpl, the user supplies the choice of structure type, an initial guess at the equilibrium lattice spacing and the two atomic species comprising the crystal. |
| 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 |
| Published on KIM | 2016 |
| How to Cite | Click here to download this citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TD_034540307932_000 |
| 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_000 |
| Citable Link | https://openkim.org/cite/TD_034540307932_000 |
| KIM Item Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 1.9.0 |
| 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 |
| LatticeConstant2DHexagonalEnergy__TD_034540307932_000.txz | Tar+XZ | Linux and OS X archive |
| LatticeConstant2DHexagonalEnergy__TD_034540307932_000.zip | Zip | Windows archive |