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ElasticConstantsCubic_diamond_Ni__TE_453553038668_001

Title
A single sentence description.
Elastic constants for diamond Ni at zero temperature v001
Description Given the zero-pressure, zero-temperature lattice constant of diamond Ni, 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.
Ni
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 diamond Ni at zero temperature v001. 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_453553038668_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_Ni__TE_453553038668_001
Citable Link https://openkim.org/cite/TE_453553038668_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_Ni__TE_453553038668_000


Models

EAM_IMD__MD_113599595631_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)
EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 view 8093
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 view 5982
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_Ni__MO_700541006254_000 view 4580
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_000 view 11720
MEAM_LAMMPS_ChoiKimSeol_2017_NiMn__MO_348689608050_000 view 16521
MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_000 view 5528
MEAM_LAMMPS_EtesamiAsadi_2018_Ni__MO_937008984446_000 view 18448
MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_000 view 13899
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_000 view 12920
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_000 view 16553
MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_000 view 8845
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_000 view 5718
MEAM_LAMMPS_KoShimLee_2011_NiH__MO_091278480940_000 view 6634
MEAM_LAMMPS_LeeShim_2004_NiCu__MO_409065472403_000 view 6033
MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_000 view 7360
MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_000 view 6728
MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_000 view 8024
MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_000 view 7013
MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_000 view 7076
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_000 view 7139
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_000 view 7171
SNAP__MD_536750310735_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)
SNAP_LiHuChen_2018_Ni__MO_913991514986_000 view 13535
SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 view 6517
SNAP_ZuoChenLi_2019_Ni__MO_365106510449_000 view 27006
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)
Sim_LAMMPS_ADP_MishinMehlPapaconstantopoulos_2005_Ni__SM_477692857359_000 view 13563
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Ni__SM_078420412697_000 view 8541
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Ni__SM_333792531460_000 view 29782
Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 view 7741
Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 view 5950
Sim_LAMMPS_MEAM_Wagner_2007_Ni__SM_168413969663_000 view 12636


Errors

EAM_CubicNaturalSpline__MD_853402641673_002
Model Error Categories Link to Error page
EAM_CubicNaturalSpline_AngeloMoody_1995_Ni__MO_800536961967_003 other view

EAM_Dynamo__MD_120291908751_005
Model Error Categories Link to Error page
EAM_Dynamo_AcklandTichyVitek_1987_Ni__MO_977363131043_005 other view
EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000 other view
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_000 other view
EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 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_Foiles_1985_Ni__MO_010059867259_000 other view
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_000 other view
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 other view
EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_005 other view
EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 other view
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005 other view
EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_005 other view
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 other view
EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005 other view
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 other view
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 other view
EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000 other view
EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003 other view
EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 other view
EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 other view
EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_005 other view
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ni__MO_593762436933_000 other view

EMT_Asap__MD_128315414717_004

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
Model Error Categories Link to Error page
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_000 other view

Morse_Shifted__MD_552566534109_004

SNAP__MD_536750310735_000
Model Error Categories Link to Error page
SNAP_ZuoChenLi_2019quadratic_Ni__MO_263593395744_000 other view




Download Dependency

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ElasticConstantsCubic__TD_011862047401_006.zip Zip Windows archive

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