Jump to: Models | Files | Wiki

ElasticConstantsHexagonal_hcp_User01__TE_885645231657_000

Title
A single sentence description.
Elastic constants for hcp User01 at zero temperature v000
Description Given the zero-pressure, zero-temperature lattice constants of hcp User01, 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.
user01
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer generated
Contributor jl2922
Maintainer jl2922
Creator Junhao Li
Publication Year 2019
Item Citation

This Test originally published in [1] is archived in OpenKIM [2-5].

[1] Huntington HB. The Elastic Constants of Crystals. Solid State Physics. 1958;7:213–351. doi:10.1016/S0081-1947(08)60553-6

[2] Elastic constants for hcp User01 at zero temperature v000. OpenKIM; 2019.

[3] Elastic constants for hexagonal crystals at zero temperature v004. OpenKIM; 2019. doi:10.25950/d794c746

[4] 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

[5] 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_885645231657_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.
ElasticConstantsHexagonal_hcp_User01__TE_885645231657_000
Citable Link https://openkim.org/cite/TE_885645231657_000
KIM Item TypeTest
DriverElasticConstantsHexagonal__TD_612503193866_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)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python


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 159562
TIDP__MD_167784395616_000
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)
TIDP_RajanWarnerCurtin_2016A_User01__MO_514760222899_000 view 2611
TIDP_RajanWarnerCurtin_2016B_User01__MO_217710069583_000 view 2738
TIDP_RajanWarnerCurtin_2016C_User01__MO_072437275969_000 view 2260
TIDP_RajanWarnerCurtin_2016D_User01__MO_791486224463_000 view 1942
TIDP_RajanWarnerCurtin_2016E_User01__MO_971845881377_000 view 1146
TIDP_RajanWarnerCurtin_2016F_User01__MO_246297839798_000 view 1242


Errors

  • No Errors associated with this Test




Download Dependency

This Test requires a Test Driver. Archives for the Test Driver ElasticConstantsHexagonal__TD_612503193866_004 appear below.


ElasticConstantsHexagonal__TD_612503193866_004.txz Tar+XZ Linux and OS X archive
ElasticConstantsHexagonal__TD_612503193866_004.zip Zip Windows archive

Wiki

Wiki is ready to accept new content.

Login to edit Wiki content