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VacancyFormationEnergyRelaxationVolume_hcp_Re__TE_977718224207_001

Title
A single sentence description.
Monovacancy formation energy and relaxation volume for hcp Re
Description Computes unrelaxed and relaxed monovancany formation energies and relaxation volume for hcp Re at zero temperature and zero pressure
Species
The supported atomic species.
Re
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 hcp Re [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_977718224207_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_977718224207_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_hcp_Re__TE_977718224207_001
Citable Link https://openkim.org/cite/TE_977718224207_001
KIM Item TypeTest
DriverVacancyFormationEnergyRelaxationVolume__TD_647413317626_001
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3.0
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_hcp_Re__TE_977718224207_000


EAM_Dynamo__MD_120291908751_005
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)
EAM_Dynamo_BonnyBakaevTerentyev_2017_WRe__MO_234187151804_000 view 336372
EAM_Dynamo_SetyawanGaoKurtz_2018_ReW__MO_680820064987_000 view 283807
LJ__MD_414112407348_003
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)
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 view 17457850


  • No Errors associated with this Test




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