| Title
A single sentence description.
|
Monovacancy formation energy and relaxation volume for bcc Mn |
|---|---|
| Description | Computes unrelaxed and relaxed monovancany formation energies and relaxation volume for bcc Mn at zero temperature and zero pressure |
| Species
The supported atomic species.
| Mn |
| 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 is archived in OpenKIM [1-4]. [1] Li J. Monovacancy formation energy and relaxation volume for bcc Mn [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_855656445661_001 [2] Li J, Fuemmeler E. Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001. OpenKIM; 2023. doi:10.25950/fca89cea [3] 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 [4] 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_855656445661_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_bcc_Mn__TE_855656445661_001 |
| Citable Link | https://openkim.org/cite/TE_855656445661_001 |
| KIM Item Type | Test |
| Driver | VacancyFormationEnergyRelaxationVolume__TD_647413317626_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 | VacancyFormationEnergyRelaxationVolume_bcc_Mn__TE_855656445661_000 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 | other | view |
| VacancyFormationEnergyRelaxationVolume_bcc_Mn__TE_855656445661_001.txz | Tar+XZ | Linux and OS X archive |
| VacancyFormationEnergyRelaxationVolume_bcc_Mn__TE_855656445661_001.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver VacancyFormationEnergyRelaxationVolume__TD_647413317626_001 appear below.
| VacancyFormationEnergyRelaxationVolume__TD_647413317626_001.txz | Tar+XZ | Linux and OS X archive |
| VacancyFormationEnergyRelaxationVolume__TD_647413317626_001.zip | Zip | Windows archive |