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ElasticConstantsCubic_fcc_Al__TE_944469580177_004

Title
A single sentence description.
Elastic constants for fcc Al at zero temperature
Description Given the zero-pressure, zero-temperature lattice constant of fcc Al, 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.
Al
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_944469580177_004
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_fcc_Al__TE_944469580177_004
Citable Link https://openkim.org/cite/TE_944469580177_004
KIM Item TypeTest
DriverElasticConstantsCubic__TD_011862047401_004
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_fcc_Al__TE_944469580177_003
ElasticConstantsCubic fcc Al TE_944469580177_004


Models

EAM_CubicNaturalSpline__MD_853402641673_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_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002 view 3812
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_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 view 3335
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 view 3189
EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 view 4032
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 view 3959
EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000 view 3519
EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005 view 3665
EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000 view 3849
EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000 view 3409
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 view 3555
EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000 view 3042
EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 view 4325
EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000 view 3885
EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005 view 3335
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 view 3555
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005 view 3629
EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005 view 3445
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 view 4178
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 view 3519
EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 view 4215
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 view 3885
EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 view 4032
EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005 view 3995
EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 view 3519
EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005 view 3629
EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000 view 4252
EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005 view 3482
EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000 view 5278
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Al__MO_060567868558_000 view 3922
EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005 view 3629
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 view 4032
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 4802
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 view 4912
EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 view 3812
EAM_QuinticClampedSpline__MD_532469991695_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_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002 view 3262
EAM_QuinticHermiteSpline__MD_029719603993_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_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002 view 3812
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 84888
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_Al__MO_140175748626_002 view 6341
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_002 view 4398
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_002 view 4948
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)
EAM_ErcolessiAdams_1994_Al__MO_324507536345_002 view 3519


Errors

  • No Errors associated with this Test


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ElasticConstantsCubic__TD_011862047401_004.zip Zip Windows archive

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