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ElasticConstantsHexagonal_hcp_Ni__TE_097694939436_003

Title
A single sentence description.
Elastic constants for hcp Ni at zero temperature
Description Given the zero-pressure, zero-temperature lattice constants of hcp 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 short statement of applicability which will accompany any results computed using it. A developer can use the disclaimer to inform users of the intended use of this KIM Item.
Computer generated
Contributor jl2922
Maintainer jl2922
Author Junhao Li
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

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

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
TE_097694939436_003
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.
ElasticConstantsHexagonal_hcp_Ni__TE_097694939436_003
Citable Link https://openkim.org/cite/TE_097694939436_003
KIM Item TypeTest
DriverElasticConstantsHexagonal__TD_612503193866_003
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 ElasticConstantsHexagonal_hcp_Ni__TE_097694939436_002
ElasticConstantsHexagonal hcp Ni TE_097694939436_003


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_AcklandTichyVitek_1987_Ni__MO_977363131043_005 view 3116
EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000 view 3519
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_000 view 3189
EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 view 4105
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 view 3665
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 3922
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 view 3995
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_000 view 3335
EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_005 view 4252
EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 view 4875
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005 view 4582
EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_005 view 3519
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 view 4215
EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005 view 4472
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 view 4178
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 view 4545
EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000 view 3665
EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003 view 3042
EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 view 4508
EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 view 4215
EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_005 view 4068
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ni__MO_593762436933_000 view 3885
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 4142
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 view 4178
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 49225
Morse_Shifted__MD_552566534109_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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ni__MO_381861218831_002 view 7074
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ni__MO_322509103239_002 view 3409
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_002 view 4692


Errors

  • No Errors associated with this Test


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ElasticConstantsHexagonal__TD_612503193866_003.txz Tar+XZ Linux and OS X archive
ElasticConstantsHexagonal__TD_612503193866_003.zip Zip Windows archive

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