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LatticeConstantHexagonalEnergy_hcp_Cr__TE_369561784443_005

Title
A single sentence description.
Equilibrium lattice constants for hcp Cr v005
Description Computes the equilibrium lattice constants for hcp Cr at zero temperature and pressure using simplex minimization.
Species
The supported atomic species.
Cr
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer generated
Contributor karls
Maintainer karls
Author Daniel S. Karls and Junhao Li
Publication Year 2019
Item Citation

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

[1] Karls DS, Li J. Equilibrium lattice constants for hcp Cr v005. OpenKIM; 2019.

[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.
Short KIM ID
The unique KIM identifier code.
TE_369561784443_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_Cr__TE_369561784443_005
Citable Link https://openkim.org/cite/TE_369561784443_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_Cr__TE_369561784443_004


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_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 view 21203
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 398173
Morse_Shifted__MD_552566534109_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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cr__MO_859700307573_003 view 53172
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cr__MO_483480726117_003 view 23838
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cr__MO_245813471114_003 view 50938
No Driver
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)
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000 view 815097
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_000 view 624686
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 view 37439


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

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LatticeConstantHexagonalEnergy__TD_942334626465_005.txz Tar+XZ Linux and OS X archive
LatticeConstantHexagonalEnergy__TD_942334626465_005.zip Zip Windows archive

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