| Title
A single sentence description.
|
Vacancy formation and migration energy for bcc Ba |
|---|---|
| Description | Computes relaxed monovacancy formation and migration energy for bcc Ba at zero temperature and zero pressure |
| Species
The supported atomic species.
| Ba |
| 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 bcc Ba [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_595751513940_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_595751513940_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_bcc_Ba__TE_595751513940_001 |
| Citable Link | https://openkim.org/cite/TE_595751513940_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_bcc_Ba__TE_595751513940_000 |
| Model | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ba__MO_143487634619_004 | view | 2481305 | |
| Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ba__MO_229241184339_004 | view | 3096773 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
| VacancyFormationMigration_bcc_Ba__TE_595751513940_001.txz | Tar+XZ | Linux and OS X archive |
| VacancyFormationMigration_bcc_Ba__TE_595751513940_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 |