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LatticeConstantHexagonalEnergy_hcp_Pb__TE_915577249410_005

Title
A single sentence description.
Equilibrium lattice constants for hcp Pb v005
Description Computes the equilibrium lattice constants for hcp Pb at zero temperature and pressure using simplex minimization.
Species
The supported atomic species.
Pb
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer generated
Contributor Junhao Li
Maintainer Junhao Li
Published on KIM 2019
How to Cite

This Test is archived in OpenKIM [1-4].

[1] Karls DS, Li J. Equilibrium lattice constants for hcp Pb v005 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_915577249410_005

[2] Karls DS, Li J. Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005. OpenKIM; 2019. doi:10.25950/c339ca32

[3] 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

[4] 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_915577249410_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.
LatticeConstantHexagonalEnergy_hcp_Pb__TE_915577249410_005
Citable Link https://openkim.org/cite/TE_915577249410_005
KIM Item TypeTest
DriverLatticeConstantHexagonalEnergy__TD_942334626465_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 LatticeConstantHexagonalEnergy_hcp_Pb__TE_915577249410_004


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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)
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EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005 view 17446
EAM_Dynamo_WangZhuXiang_2018pot2_Pb__MO_961101070310_000 view 139845
EAM_Dynamo_ZhouJohnsonWadley_2004_Pb__MO_116920074573_005 view 32473
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pb__MO_988703794028_000 view 32377
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 371526
MEAM_LAMMPS__MD_249792265679_002
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)
MEAM_LAMMPS_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_002 view 138180
MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_002 view 184329
MEAM_LAMMPS_LeeShimBaskes_2003_Pb__MO_019208265157_001 view 73547
Morse_Shifted__MD_552566534109_004
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_Pb__MO_370271093517_004 view 251548
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Pb__MO_534638645497_004 view 110542
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Pb__MO_958424213898_004 view 108774


MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
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This Test requires a Test Driver. Archives for the Test Driver LatticeConstantHexagonalEnergy__TD_942334626465_005 appear below.


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LatticeConstantHexagonalEnergy__TD_942334626465_005.zip Zip Windows archive
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