This Test Driver, designed for monatomic cubic and hcp crystals, has been superseded by the VacancyFormationEnergyRelaxationVolumeCrystal Test Driver, which uses the same algorithm to compute vacancy formation and relaxation volume for arbitrary multi-species crystals as part of the Crystal Genome framework.
| Title
A single sentence description.
|
Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001 |
|---|---|
| Description | Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Eric Fuemmeler |
| Maintainer |
Eric Fuemmeler |
| Developer |
Junhao Li Eric Fuemmeler |
| Published on KIM | 2023 |
| How to Cite |
This Test Driver is archived in OpenKIM [1-3]. [1] Li J, Fuemmeler E. Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001. OpenKIM; 2023. doi:10.25950/fca89cea [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 |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TD_647413317626_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.
| VacancyFormationEnergyRelaxationVolume__TD_647413317626_001 |
| DOI |
10.25950/fca89cea https://doi.org/10.25950/fca89cea https://commons.datacite.org/doi.org/10.25950/fca89cea |
| KIM Item Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
|
|
| KIM API Version | 2.3 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| ase |
| 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 | VacancyFormationEnergyRelaxationVolume__TD_647413317626_000 |