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VacancyFormationEnergyRelaxationVolume_fcc_Cu__TE_864259611541_001

Title
A single sentence description.
Monovacancy formation energy and relaxation volume for fcc Cu
Description Computes unrelaxed and relaxed monovancany formation energies and relaxation volume for fcc Cu at zero temperature and zero pressure
Species
The supported atomic species.
Cu
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 fcc Cu [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_864259611541_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_864259611541_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_fcc_Cu__TE_864259611541_001
Citable Link https://openkim.org/cite/TE_864259611541_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_fcc_Cu__TE_864259611541_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_AcklandTichyVitek_1987_Cu__MO_179025990738_005 view 227708
EAM_Dynamo_AcklandTichyVitek_1987v2_Cu__MO_762798677854_000 view 222113
EAM_Dynamo_AcklandVitek_1990_Cu__MO_642748370624_000 view 245377
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Cu__MO_145873824897_000 view 281893
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 328347
EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 view 819249
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 view 487809
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 view 387170
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 view 404250
EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000 view 457331
EAM_Dynamo_Foiles_1985_Cu__MO_831121933939_000 view 336667
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Cu__MO_666348409573_004 view 324961
EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000 view 310605
EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005 view 360151
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 view 352348
EAM_Dynamo_MendelevKing_2013_Cu__MO_748636486270_005 view 357648
EAM_Dynamo_MendelevKramerBecker_2008_Cu__MO_945691923444_005 view 342998
EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 view 728917
EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 view 700057
EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_000 view 775371
EAM_Dynamo_MishinMehlPapaconstantopoulos_2001_Cu__MO_346334655118_005 view 336372
EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005 view 482067
EAM_Dynamo_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005 view 312519
EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005 view 500472
EAM_Dynamo_ZhouJohnsonWadley_2004_Cu__MO_127245782811_005 view 520644
EAM_Dynamo_ZhouJohnsonWadley_2004_CuTa__MO_547744193826_000 view 553111
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Cu__MO_759493141826_000 view 502092
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000 view 626731
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuTa__MO_950828638160_000 view 571442
EAM_Dynamo_ZhouWadleyJohnson_2001_Cu__MO_380822813353_000 view 1144136
EMT_Asap__MD_128315414717_004
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)
EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_001 view 595663
EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 view 567246
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 view 398213
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Cu__MO_396616545191_001 view 323047
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 16514256
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_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 view 782733
MEAM_LAMMPS_AsadiZaeemNouranian_2015_Cu__MO_390178379548_002 view 322973
MEAM_LAMMPS_EtesamiAsadi_2018_Cu__MO_227887284491_002 view 402999
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 view 690413
MEAM_LAMMPS_JeongParkDo_2018_PdCu__MO_353393547686_002 view 408226
MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_002 view 556056
MEAM_LAMMPS_KimLee_2008_CuZr__MO_407917731909_001 view 512693
MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_002 view 293893
MEAM_LAMMPS_LeeShim_2004_NiCu__MO_409065472403_002 view 295365
MEAM_LAMMPS_LeeShimBaskes_2003_Cu__MO_087820130586_001 view 298310
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_002 view 285574
MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 view 755788
MEAM_LAMMPS_Wagner_2007_Cu__MO_313717476091_002 view 296617
MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_694335101831_002 view 488398
MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_849011491644_002 view 257525
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_002 view 749089
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_002 view 467490
Morse_Shifted__MD_552566534109_004
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_1959HighCutoff_Cu__MO_151002396060_004 view 1205904
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_004 view 538460
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cu__MO_173787283511_004 view 842587
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_LiHuChen_2018_Cu__MO_529419924683_000 view 2556545
SNAP_ZuoChenLi_2019_Cu__MO_931672895580_000 view 7246024
SNAP_ZuoChenLi_2019quadratic_Cu__MO_265210066873_000 view 2664252
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)
EAM_Mendelev_2019_CuZr__MO_945018740343_000 view 1059841
EAM_NN_Johnson_1988_Cu__MO_887933271505_003 view 230064
Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 view 11911871
Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 view 14842629
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 view 16040361
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CuH__SM_404135993060_000 view 12685696
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Cu__SM_239791545509_000 view 3890181
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 9609757
Sim_LAMMPS_MEAM_Wagner_2007_Cu__SM_521856783904_000 view 3736608
Sim_LAMMPS_Polymorphic_Zhou_2004_CuTa__SM_453737875254_000 view 6969137


  • No Errors associated with this Test




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