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ElasticConstantsCubic_bcc_Fe__TE_740506315238_006

Title
A single sentence description.
Elastic constants for bcc Fe at zero temperature v006
Description Given the zero-pressure, zero-temperature lattice constant of bcc 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
Publication Year 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] Elastic constants for bcc Fe at zero temperature v006. OpenKIM; 2019.

[3] 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_740506315238_006
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_bcc_Fe__TE_740506315238_006
Citable Link https://openkim.org/cite/TE_740506315238_006
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_bcc_Fe__TE_740506315238_005


Models

EAM_Dynamo__MD_120291908751_005
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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 5918
EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 view 1791
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 view 1503
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 view 6686
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 1983
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 view 1695
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 view 1983
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 view 2047
EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000 view 1983
EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000 view 6430
EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_000 view 2015
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 view 4771
EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 view 2111
EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000 view 1567
EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005 view 2079
EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 view 7134
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 view 2047
EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 view 4319
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Fe__MO_681088298208_000 view 1887
EAM_Magnetic2GQuintic__MD_543355979582_002
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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 1695
EAM_MagneticCubic__MD_620624592962_002
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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 1631
EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002 view 2047
LJ__MD_414112407348_003
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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 9309
MEAM_LAMMPS__MD_249792265679_000
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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_000 view 3001
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_000 view 15289
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_000 view 17595
MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_000 view 9729
MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_000 view 3348
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000 view 4012
MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_000 view 16679
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_000 view 4233
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_000 view 14120
MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_000 view 3570
MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_000 view 19017
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_000 view 19269
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_000 view 15952
MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_000 view 16237
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_000 view 9856
MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_000 view 14973
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_000 view 3696
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_000 view 4012
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_000 view 3885
MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_000 view 4012
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_000 view 3506
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_000 view 3917
Morse_Shifted__MD_552566534109_004
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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 8343
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_004 view 6329
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_004 view 30081
Tersoff_LAMMPS__MD_077075034781_004
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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_MuellerErhartAlbe_2007_Fe__MO_137964310702_003 view 3380
No Driver
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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 1503
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000 view 10045
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_000 view 7549
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 view 6846
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 view 8701
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_000 view 2591
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 3103
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 2591
Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 view 2367
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 view 26309
Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 view 3417
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 view 8413


Errors

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view




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ElasticConstantsCubic__TD_011862047401_006.zip Zip Windows archive

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