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VacancyFormationEnergyRelaxationVolume_bcc_Fe__TE_453995604594_001

Title
A single sentence description.
Monovacancy formation energy and relaxation volume for bcc Fe
Description Computes unrelaxed and relaxed monovancany formation energies and relaxation volume for bcc Fe at zero temperature and zero pressure
Species
The supported atomic species.
Fe
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 Fe [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_453995604594_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_453995604594_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_Fe__TE_453995604594_001
Citable Link https://openkim.org/cite/TE_453995604594_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_bcc_Fe__TE_453995604594_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_AcklandBaconCalder_1997_Fe__MO_142799717516_005 view 186702
EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 view 359342
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 view 367072
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 view 895814
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 393060
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 view 382679
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 view 389232
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 view 1497735
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 view 1511723
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 view 1513858
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 view 367293
EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000 view 352642
EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000 view 376495
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 view 2019189
EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 view 361403
EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000 view 385845
EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005 view 362875
EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 view 470950
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 view 536767
EAM_Dynamo_Olsson_2009_Fe__MO_024705128470_000 view 179413
EAM_Dynamo_SunZhangMendelev_2022_Fe__MO_044341472608_000 view 472644
EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000 view 367145
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 view 471245
EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 view 331808
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Fe__MO_681088298208_000 view 348446
EAM_Magnetic2GQuintic__MD_543355979582_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)
EAM_Magnetic2GQuintic_ChiesaDerletDudarev_2011_Fe__MO_140444321607_002 view 255021
EAM_MagneticCubic__MD_620624592962_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)
EAM_MagneticCubic_DudarevDerlet_2005_Fe__MO_135034229282_002 view 208052
EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002 view 394606
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 78145805
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_AsadiZaeemNouranian_2015_Fe__MO_492310898779_002 view 435981
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 view 1079718
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 view 755420
MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_002 view 373771
MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_002 view 441208
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 view 733628
MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_002 view 741947
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 view 961999
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 view 404177
MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_002 view 692401
MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_002 view 295365
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 view 743714
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 view 305378
MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_001 view 310016
MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_002 view 316863
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002 view 343881
MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 view 299635
MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001 view 354556
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_002 view 367955
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 view 367514
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 view 696597
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002 view 910833
MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_002 view 362507
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002 view 362360
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002 view 369649
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_Fe__MO_147603128437_004 view 1280923
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_004 view 467932
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_004 view 695419
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_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 view 619664
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_004 view 573798
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)
MJ_MorrisAgaLevashov_2008_Fe__MO_857282754307_003 view 148051
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Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 view 37669180
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 view 33225668
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 view 24009265
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 view 5898254
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 14583264
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 8594825
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Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 view 4486065
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 view 4341475





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