| Title
A single sentence description.
|
Cohesive energy versus shear parameter relation for a cubic crystal |
|---|---|
| Description | This test driver is used to test lattice invariance shear in a cubic crystal based on cb-kim code. Initial guess of lattice parameter, shear direction vector, shear plane normal vector, relaxation optional key need to be set as input. The output will be first PK stress, stiffness matrix, cohesive energy, and displacement of shuffle (if relaxation optional key is true) |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Jiadi Fan |
| Maintainer |
Jiadi Fan |
| Publication Year | 2016 |
| How to Cite |
This Test Driver is archived in OpenKIM [1-3]. [1] Cohesive energy versus shear parameter relation for a cubic crystal. OpenKIM; 2016. [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_083627594945_001 |
| 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.
| LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001 |
| Citable Link | https://openkim.org/cite/TD_083627594945_001 |
| KIM Item Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 1.6 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| none |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |
| Previous Version | LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_000 |
| LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001.txz | Tar+XZ | Linux and OS X archive |
| LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001.zip | Zip | Windows archive |