Jump to: Models | Files | Wiki

ElasticConstantsHexagonal_hcp_Co__TE_352065913084_004

Title
A single sentence description.
Elastic constants for hcp Co at zero temperature v004
Description Given the zero-pressure, zero-temperature lattice constants of hcp Co, 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.
Co
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
Author 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] Li J. Elastic constants for hcp Co at zero temperature v004. OpenKIM; 2019.

[3] Li J. 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.
Short KIM ID
The unique KIM identifier code.
TE_352065913084_004
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_Co__TE_352065913084_004
Citable Link https://openkim.org/cite/TE_352065913084_004
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
Previous Version ElasticConstantsHexagonal_hcp_Co__TE_352065913084_003


Models

EAM_Dynamo__MD_120291908751_005
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)
EAM_Dynamo_PunMishin_2012_Co__MO_885079680379_005 view 2069
EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 view 2356
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 view 1878
EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000 view 1942
EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 view 1751
EAM_Dynamo_ZhouJohnsonWadley_2004_Co__MO_924630542818_005 view 1942
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Co__MO_247800397145_000 view 1401
EAM_IMD__MD_113599595631_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)
EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 view 4553
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 view 2038
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 29767


Errors

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view




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