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ElasticConstantsCubic_sc_Ba__TE_788271286509_005

Title
A single sentence description.
Elastic constants for sc Ba at zero temperature v005
Description Given the zero-pressure, zero-temperature lattice constant of sc Ba, 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.
Ba
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer-generated
Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Published on KIM 2019
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_788271286509_005
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_sc_Ba__TE_788271286509_005
Citable Link https://openkim.org/cite/TE_788271286509_005
KIM Item TypeTest
DriverElasticConstantsCubic__TD_011862047401_005
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_sc_Ba__TE_788271286509_004


LJ__MD_414112407348_003
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)
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 view 2438
Morse_Shifted__MD_552566534109_003
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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ba__MO_676977998912_003 view 3722
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ba__MO_143487634619_003 view 1476
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ba__MO_229241184339_003 view 2086


  • No Errors associated with this Test




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ElasticConstantsCubic__TD_011862047401_005.txz Tar+XZ Linux and OS X archive
ElasticConstantsCubic__TD_011862047401_005.zip Zip Windows archive
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