| Title
A single sentence description.
|
Vacancy formation and migration energy for hcp Tc |
|---|---|
| Description | Computes relaxed monovacancy formation and migration energy for hcp Tc at zero temperature and zero pressure |
| Species
The supported atomic species.
| Tc |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Junhao Li |
| Maintainer |
Daniel S. Karls |
| Developer | Junhao Li |
| Published on KIM | 2023 |
| How to Cite |
This Test originally published in [1] is archived in OpenKIM [2-5]. [1] Jónsson H, Mills G, Jacobsen KW. Nudged elastic band method for finding minimum energy paths of transitions. In: Classical and quantum dynamics in condensed phase simulations. 1998. p. 385–404. doi:10.1142/9789812839664_0016 [2] Li J. Vacancy formation and migration energy for hcp Tc [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_665982642884_001 [3] Li J, Fuemmeler E. Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001. OpenKIM; 2023. doi:10.25950/c27ba3cd [4] 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 [5] 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.
| TE_665982642884_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.
| VacancyFormationMigration_hcp_Tc__TE_665982642884_001 |
| Citable Link | https://openkim.org/cite/TE_665982642884_001 |
| KIM Item Type | Test |
| Driver | VacancyFormationMigration__TD_554849987965_001 |
| Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
| |
| KIM API Version | 2.3.0 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
This Simulator Name is inhereted from the Test Driver.
| 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 | VacancyFormationMigration_hcp_Tc__TE_665982642884_000 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
| VacancyFormationMigration_hcp_Tc__TE_665982642884_001.txz | Tar+XZ | Linux and OS X archive |
| VacancyFormationMigration_hcp_Tc__TE_665982642884_001.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver VacancyFormationMigration__TD_554849987965_001 appear below.
| VacancyFormationMigration__TD_554849987965_001.txz | Tar+XZ | Linux and OS X archive |
| VacancyFormationMigration__TD_554849987965_001.zip | Zip | Windows archive |