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ElasticConstantsHexagonal_hcp_Pd__TE_339673259993_003

Title
A single sentence description.
Elastic constants for hcp Pd at zero temperature
Description Given the zero-pressure, zero-temperature lattice constants of hcp Pd, 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.
Pd
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_339673259993_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_Pd__TE_339673259993_003
Citable Link https://openkim.org/cite/TE_339673259993_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_Pd__TE_339673259993_002
ElasticConstantsHexagonal hcp Pd TE_339673259993_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_AdamsFoilesWolfer_1989Universal6_Pd__MO_169076431435_000 view 3519
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pd__MO_786012902615_000 view 3262
EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005 view 4032
EAM_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005 view 3885
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pd__MO_993644691224_000 view 3885
EAM_Dynamo_ZhouZimmermanWong_2008_PdH__MO_114797992931_000 view 3519
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_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 view 4472
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 21735


Errors

  • No Errors associated with this Test


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

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