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LatticeInvariantShearPathCubicCrystalCBKIM_diamond_Si__TE_268890373211_000

Title
A single sentence description.
Cohesive energy versus <-1 1 0>{1 1 1}shear parameter relation for diamond Si
Description This test is used to test lattice invariance shear of diamond Si based on cb-kim code. Initial guess of lattice parameter is 3, shear direction vector is along [-1 1 0] direction, shear plane normal vector is along [1 1 1] direction, shear period is 1, relaxation optional key is relex. 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.
Si
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
Publication Year 2016
How to Cite

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

[1] Cohesive energy versus <-1 1 0>1 1 1shear parameter relation for diamond Si. OpenKIM; 2016.

[2] Cohesive energy versus shear parameter relation for a cubic crystal. OpenKIM; 2016.

[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_268890373211_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_diamond_Si__TE_268890373211_000
Citable Link https://openkim.org/cite/TE_268890373211_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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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)
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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)
Tersoff_LAMMPS_Erhart_Albe_CSi__MO_903987585848_001 view 74785
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Tersoff_LAMMPS__MD_077075034781_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)
Tersoff_LAMMPS_Erhart_Albe_SiII_CSi__MO_408791041969_001 view 109174
Tersoff_LAMMPS_Tersoff_PRB39_1989_CSi__MO_171585019474_001 view 99736
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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)
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SNAP__MD_536750310735_000

SW__MD_335816936951_004

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Model Error Categories Link to Error page
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Model Error Categories Link to Error page
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Model Error Categories Link to Error page
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ThreeBodyCluster_Gong__MD_065419309200_000
Model Error Categories Link to Error page
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Model Error Categories Link to Error page
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Model Error Categories Link to Error page
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Three_Body_Stillinger_Weber__MD_335816936951_003

No Driver
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