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ElasticConstantsCubic_fcc_Pb__TE_131795349970_004

Title
A single sentence description.
Elastic constants for fcc Pb at zero temperature
Description Given the zero-pressure, zero-temperature lattice constant of fcc Pb, 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.
Pb
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_131795349970_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_Pb__TE_131795349970_004
Citable Link https://openkim.org/cite/TE_131795349970_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)
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100.00% Python
Previous Version ElasticConstantsCubic_fcc_Pb__TE_131795349970_003
ElasticConstantsCubic fcc Pb TE_131795349970_004


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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_HoytGarvinWebb_2003_PbCu__MO_119135752160_005 view 3775
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EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pb__MO_988703794028_000 view 3482
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 17923
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_Pb__MO_370271093517_002 view 5241
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Pb__MO_534638645497_002 view 3225
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Pb__MO_958424213898_002 view 4288


Errors

  • No Errors associated with this Test


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