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VacancyFormationEnergyRelaxationVolume_hcp_Ti__TE_604598551707_001

Title
A single sentence description.
 Monovacancy formation energy and relaxation volume for hcp Ti
Description Computes unrelaxed and relaxed monovancany formation energies and relaxation volume for hcp Ti at zero temperature and zero pressure
Species
The supported atomic species.
Ti
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 Ti [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_604598551707_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_604598551707_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_Ti__TE_604598551707_001
Citable Link https://openkim.org/cite/TE_604598551707_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_Ti__TE_604598551707_000


Models

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_Ackland_1992_Ti__MO_748534961139_005 view 253034
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 view 351980
EAM_Dynamo_MendelevUnderwoodAckland_2016pot1_Ti__MO_143373446649_000 view 452840
EAM_Dynamo_MendelevUnderwoodAckland_2016pot3_Ti__MO_819959112190_000 view 431416
EAM_Dynamo_MendelevUnderwoodAckland_2016pset2_Ti__MO_938747375043_000 view 466607
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 view 1111179
EAM_Dynamo_ZhouJohnsonWadley_2004_Ti__MO_723456820410_005 view 943226
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ti__MO_101966451181_000 view 854660
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 view 424275
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 12860103
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_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 view 627688
MEAM_LAMMPS_HennigLenoskyTrinkle_2008_Ti__MO_520569947398_002 view 1116234
MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002 view 467711
MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_002 view 382753
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 view 683125
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 view 404545
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 view 483098
MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002 view 379882
MEAM_LAMMPS_KimLee_2008_TiN__MO_070542625990_002 view 384152
MEAM_LAMMPS_KimLeeBaskes_2006_Ti__MO_472654156677_001 view 380544
MEAM_LAMMPS_KimSeolJi_2017_PtTi__MO_280985530673_002 view 413747
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002 view 626658
MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002 view 612670
MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 view 551344
MEAM_LAMMPS_MurallesParkKim_NiTi__MO_182729415169_000 view 8272609
MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_002 view 400348
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002 view 408815
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002 view 272322
MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 view 1169388
Tersoff_LAMMPS__MD_077075034781_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)
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 view 507761
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 view 535000
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 view 563344
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_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 6266945


Errors

  • No Errors associated with this Test


Files

LICENSE
Makefile
dependencies.edn
descriptor.kim
kimprovenance.edn
kimspec.edn
pipeline.stdin.tpl
runner

Download

VacancyFormationEnergyRelaxationVolume_hcp_Ti__TE_604598551707_001.txz Tar+XZ Linux and OS X archive
VacancyFormationEnergyRelaxationVolume_hcp_Ti__TE_604598551707_001.zip Zip Windows archive

Download Dependency

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

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