Equilibrium lattice constants for hcp Cu

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LatticeConstantHexagonalEnergy_hcp_Cu__TE_344176839725_004

There is a newer version of this item. See LatticeConstantHexagonalEnergy_hcp_Cu__TE_344176839725_005

Title A single sentence description.	Equilibrium lattice constants for hcp Cu
Description	Computes the equilibrium lattice constants for hcp Cu at zero temperature and pressure using simplex minimization.
Species The supported atomic species.	Cu
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	2018
How to Cite	Click here to download this citation in BibTeX format.
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_344176839725_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.	LatticeConstantHexagonalEnergy_hcp_Cu__TE_344176839725_004
Citable Link	https://openkim.org/cite/TE_344176839725_004
KIM Item Type	Test
Driver	LatticeConstantHexagonalEnergy__TD_942334626465_004
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt
KIM API Version	2.0
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_Cu__TE_344176839725_003

Models

EAM_Dynamo__MD_120291908751_005

Model	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)
EAM_Dynamo_AcklandTichyVitek_1987_Cu__MO_179025990738_005	view	11033
EAM_Dynamo_AcklandTichyVitek_1987v2_Cu__MO_762798677854_000	view	9860
EAM_Dynamo_AcklandVitek_1990_Cu__MO_642748370624_000	view	10959
EAM_Dynamo_AdamsFoiles_1989Universal6_Cu__MO_145873824897_000	view	11289
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005	view	13965
EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000	view	23275
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005	view	15358
EAM_Dynamo_Foiles_1985_Cu__MO_831121933939_000	view	11179
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Cu__MO_666348409573_004	view	11582
EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005	view	15614
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000	view	15504
EAM_Dynamo_MendelevKing_2008_Cu__MO_748636486270_005	view	15504
EAM_Dynamo_MendelevKramerBecker_2008_Cu__MO_945691923444_005 This Model has a disclaimer The potential was designed to simulate solidification in Cu. For simulation of solid properties, the version published in [M.I. Mendelev and A.H. King, Phil. Mag. 93, 1268-1278 (2013), KIM item https://doi.org/10.25950/34748b8d ] is better for this purpose. Other versions of this potentials with different SFE and USFE were published in: [M.I. Mendelev and A.H. King, Phil. Mag. 93, 1268-1278 (2013), KIM item https://doi.org/10.25950/34748b8d ], [V. Borovikov, M.I. Mendelev, A.H. King and R. LeSar, MSMSE 23, 055003 (2015)] and [V. Borovikov, M.I. Mendelev and A.H. King, MSMSE 24, 085017 (2016) KIM item https://doi.org/10.25950/e49bf93d ].	view	14808
EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 This Model has a disclaimer The potential was developed to simulate vitrification in the Cu64.5Zr35.5 alloy. Another model developed with improved fidelity to this vitrification process is [M.I. Mendelev, Y. Sun, F. Zhang C.Z. Wang and K.M. Ho, J. Chem. Phys. 151, 214502 (2019)], see https://openkim.org/id/MO_609260676108_000.	view	23421
EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005	view	27160
EAM_Dynamo_MishinMehlPapaconstantopoulos_2001_Cu__MO_346334655118_005	view	13232
EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005	view	18107
EAM_Dynamo_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005	view	17117
EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005	view	15211
EAM_Dynamo_ZhouJohnsonWadley_2004_Cu__MO_127245782811_005	view	15321
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000	view	16457
EAM_Dynamo_ZhouWadleyJohnson_2001_Cu__MO_380822813353_000	view	29616
EAM_Dynamo_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_000	view	15284
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Cu__MO_759493141826_000	view	15504
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_CuTa__MO_950828638160_000	view	18290

EMT_Asap__MD_128315414717_004

Model	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)
EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_001	view	7835
EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001	view	8125
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001	view	7642
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Cu__MO_396616545191_001	view	7126

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 This Model has a disclaimer This model was automatically fit using Lorentz-Berthelot mixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown.		view	197010

Morse_Shifted__MD_552566534109_003

Model	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_Cu__MO_151002396060_003	view	19893
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_003	view	7572
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cu__MO_173787283511_003	view	11839

No Driver

Model	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)
EAM_NN_Johnson_1988_Cu__MO_887933271505_002	view	13891
Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000	view	34491
Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000	view	26053
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000	view	69292
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CuH__SM_404135993060_000	view	91799
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_000	view	115369
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Cu__SM_239791545509_000	view	13251
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Cu__SM_316120381362_000	view	10331
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000	view	10748
Sim_LAMMPS_MEAM_Wagner_2007_Cu__SM_521856783904_000	view	10556
Sim_LAMMPS_Polymorphic_Zhou_2004_CuTa__SM_453737875254_000	view	6384

Errors

No Errors associated with this Test

Files

LICENSE.CDDL
Makefile
kimprovenance.edn
kimspec.edn
pipeline.stdin.tpl
requirements.txt
runner

Download

LatticeConstantHexagonalEnergy_hcp_Cu__TE_344176839725_004.txz	Tar+XZ	Linux and OS X archive
LatticeConstantHexagonalEnergy_hcp_Cu__TE_344176839725_004.zip	Zip	Windows archive

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This Test requires a Test Driver. Archives for the Test Driver LatticeConstantHexagonalEnergy__TD_942334626465_004 appear below.

LatticeConstantHexagonalEnergy__TD_942334626465_004.txz	Tar+XZ	Linux and OS X archive
LatticeConstantHexagonalEnergy__TD_942334626465_004.zip	Zip	Windows archive

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