| Title
A single sentence description.
|
Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003 |
|---|---|
| Description | This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Daniel S. Karls |
| Maintainer |
Daniel S. Karls |
| Developer | Daniel S. Karls |
| Published on KIM | 2019 |
| How to Cite |
This Test Driver is archived in OpenKIM [1-3]. [1] Karls DS. Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003. OpenKIM; 2019. doi:10.25950/64cb38c5 [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_554653289799_003 |
| 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.
| CohesiveEnergyVsLatticeConstant__TD_554653289799_003 |
| DOI |
10.25950/64cb38c5 https://doi.org/10.25950/64cb38c5 https://commons.datacite.org/doi.org/10.25950/64cb38c5 |
| 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.
| 96.90% Shell 3.10% Python |
| Previous Version | CohesiveEnergyVsLatticeConstant__TD_554653289799_002 |
| CohesiveEnergyVsLatticeConstant__TD_554653289799_003.txz | Tar+XZ | Linux and OS X archive |
| CohesiveEnergyVsLatticeConstant__TD_554653289799_003.zip | Zip | Windows archive |