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LatticeInvariantShearPathCubicCrystalCBKIM_bcc_Cu__TE_946706801883_000

Title
A single sentence description.
Cohesive energy versus <-1 1 0>{1 1 1} shear parameter relation for bcc Cu
Description This test is used to test lattice invariance shear of bcc Cu based on cb-kim code. Initial guess of lattice parameter is 2, shear direction vector is along [-1 1 0], shear plane normal vector is along [1 1 1], shear period is 1, relaxation optional key is non-relax. The output in 'result.edn' will be strain energy density. More output items, such as Kirchhoff stress, relaxed lattice vectors/parameter can be found in 'cbkim.out'.
Species
The supported atomic species.
Cu
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Jiadi Fan
Maintainer Jiadi Fan
Published on KIM 2016
How to Cite

This Test is archived in OpenKIM [1-4].

[1] Fan J. Cohesive energy versus <-1 1 0>1 1 1 shear parameter relation for bcc Cu [Internet]. OpenKIM; 2016. Available from: https://openkim.org/cite/TE_946706801883_000

[2] Fan J. Cohesive energy versus shear parameter relation for a cubic crystal [Internet]. OpenKIM; 2016. Available from: https://openkim.org/cite/TD_083627594945_001

[3] 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

[4] 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_946706801883_000
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.
LatticeInvariantShearPathCubicCrystalCBKIM_bcc_Cu__TE_946706801883_000
Citable Link https://openkim.org/cite/TE_946706801883_000
KIM Item TypeTest
DriverLatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version1.6
Simulator Name
The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.
none
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python


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Measured in Millions of Whetstone Instructions (MWI)
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Measured in Millions of Whetstone Instructions (MWI)
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Measured in Millions of Whetstone Instructions (MWI)
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Model Test Results Link to Test Results page Benchmark time
Usertime multiplied 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)
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