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ElasticConstantsCubic_diamond_Fe__TE_086965548050_001

Title
A single sentence description.
Elastic constants for diamond Fe at zero temperature v001
Description Given the zero-pressure, zero-temperature lattice constant of diamond Fe, this Test computes the corresponding elastic constants using numerical differentiation of the potential energy w.r.t. strain of the unit cell.
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.
Computer-generated
Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Published on KIM 2019
How to Cite

This Test originally published in [1] is archived in OpenKIM [2-5].

[1] Huntington HB. The Elastic Constants of Crystals. Solid State Physics. 1958;7:213–351. doi:10.1016/S0081-1947(08)60553-6

[2] Li J, Tadmor E. Elastic constants for diamond Fe at zero temperature v001 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_086965548050_001

[3] Tadmor EB, Li J. Elastic constants for cubic crystals at zero temperature and pressure v006. OpenKIM; 2019. doi:10.25950/5853fb8f

[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_086965548050_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.
ElasticConstantsCubic_diamond_Fe__TE_086965548050_001
Citable Link https://openkim.org/cite/TE_086965548050_001
KIM Item TypeTest
DriverElasticConstantsCubic__TD_011862047401_006
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.0
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 ElasticConstantsCubic_diamond_Fe__TE_086965548050_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 4351
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 view 16847
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 view 24562
EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000 view 3583
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 view 36914
EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 view 7038
EAM_Dynamo_Olsson_2009_Fe__MO_024705128470_000 view 18579
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 3199
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 2399
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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 view 354777
MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_002 view 56414
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 view 156812
MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_002 view 69552
MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_002 view 57926
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 view 70528
MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_001 view 36442
MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_002 view 47900
MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 view 47681
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 view 38541
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 view 113596
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)
Pair_Johnson_Fe__MO_857282754307_003 view 5342
Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 view 206230
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 view 960545
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 view 711656
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 view 257442
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 view 16090
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 view 9629
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_000 view 8093
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 11324
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 18234
Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 view 10972
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 view 145770
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 view 1801095
Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 view 13476
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 view 15163


EAM_Dynamo__MD_120291908751_005
Model Error Categories Link to Error page
EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 other view
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 other view
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 other view
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 other view
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 other view
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 other view
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 other view
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 other view
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 other view
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 other view
EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000 other view
EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_000 other view
EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 other view
EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000 other view
EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005 other view
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 other view
EAM_Dynamo_SunZhangMendelev_2022_Fe__MO_044341472608_000 other view
EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000 other view
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 other view
EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 other view
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Fe__MO_681088298208_000 other view

EAM_MagneticCubic__MD_620624592962_002
Model Error Categories Link to Error page
EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002 other view

LJ__MD_414112407348_003
Model Error Categories Link to Error page
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 other view

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view

MEAM_LAMMPS__MD_249792265679_000

MEAM_LAMMPS__MD_249792265679_001

MEAM_LAMMPS__MD_249792265679_002
Model Error Categories Link to Error page
MEAM_LAMMPS_AsadiZaeemNouranian_2015_Fe__MO_492310898779_002 other view
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 other view
MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_002 other view
MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_002 other view
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 other view
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 other view
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 other view
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002 other view
MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001 other view
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_002 other view
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002 other view
MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_002 other view
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002 other view
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002 other view

Morse_Shifted__MD_552566534109_004

Tersoff_LAMMPS__MD_077075034781_005




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ElasticConstantsCubic__TD_011862047401_006.zip Zip Windows archive
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