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ElasticConstantsHexagonal_hcp_K__TE_711882645588_003

Title
A single sentence description.
Elastic constants for hcp K at zero temperature
Description Given the zero-pressure, zero-temperature lattice constants of hcp K, 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.
K
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_711882645588_003
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.
ElasticConstantsHexagonal_hcp_K__TE_711882645588_003
Citable Link https://openkim.org/cite/TE_711882645588_003
KIM Item TypeTest
DriverElasticConstantsHexagonal__TD_612503193866_003
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 ElasticConstantsHexagonal_hcp_K__TE_711882645588_002
ElasticConstantsHexagonal hcp K TE_711882645588_003


Models

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 9127
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_K__MO_836927321152_002 view 11876
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_K__MO_749732139672_002 view 5351
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_K__MO_202712315930_002 view 6451


Errors

  • No Errors associated with this Test


Download Dependency

This Test requires a Test Driver. Archives for the Test Driver ElasticConstantsHexagonal__TD_612503193866_003 appear below.


ElasticConstantsHexagonal__TD_612503193866_003.txz Tar+XZ Linux and OS X archive
ElasticConstantsHexagonal__TD_612503193866_003.zip Zip Windows archive

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