Jump to: Models | Files | Wiki

VacancyFormationMigration_bcc_Li__TE_935257445423_001

Title
A single sentence description.
Vacancy formation and migration energy for bcc Li
Description Computes relaxed monovacancy formation and migration energy for bcc Li at zero temperature and zero pressure
Species
The supported atomic species.
Li
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 Li [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_935257445423_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_935257445423_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_Li__TE_935257445423_001
Citable Link https://openkim.org/cite/TE_935257445423_001
KIM Item TypeTest
DriverVacancyFormationMigration__TD_554849987965_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 VacancyFormationMigration_bcc_Li__TE_935257445423_000


MEAM_LAMMPS__MD_249792265679_002
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)
MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002 view 4814854
MEAM_LAMMPS_FuemmelerVita_2023_Li__MO_386038428339_000 view 950514
MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_002 view 5056698
SNAP__MD_536750310735_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)
SNAP_ZuoChenLi_2019_Li__MO_732106099012_000 view 3104650
No Driver
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)
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 view 16029097
Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 view 10948031
Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 view 5739233





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
Wiki is ready to accept new content.

Login to edit Wiki content