Elastic constants for hcp Cu at zero temperature v004

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ElasticConstantsHexagonal_hcp_Cu__TE_198002759922_004

This item has been marked discontinued. Comments provided for the discontinuation:

The ElasticConstantsHexagonal driver used an orthorhombic unit cell construction and then transformed the results into the typical elastic constants for a hexagonal crystal. This is no longer supported in recent versions of ASE, and these tests will be superseded by elastic constant tests for all crystal structures based on the Crystal Genome framework in the near future.

Title A single sentence description.	Elastic constants for hcp Cu at zero temperature v004
Description	Given the zero-pressure, zero-temperature lattice constants of hcp Cu, 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.	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	2019
How to Cite	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 Cu at zero temperature v004 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_198002759922_004 [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.
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_198002759922_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_Cu__TE_198002759922_004
Citable Link	https://openkim.org/cite/TE_198002759922_004
KIM Item Type	Test
Driver	ElasticConstantsHexagonal__TD_612503193866_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/bulk-modulus-isothermal-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	ElasticConstantsHexagonal_hcp_Cu__TE_198002759922_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	1687
EAM_Dynamo_AcklandTichyVitek_1987v2_Cu__MO_762798677854_000	view	2324
EAM_Dynamo_AcklandVitek_1990_Cu__MO_642748370624_000	view	1655
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Cu__MO_145873824897_000	view	1815
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005	view	1783
EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000	view	2069
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005	view	1846
EAM_Dynamo_Foiles_1985_Cu__MO_831121933939_000	view	1560
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Cu__MO_666348409573_004	view	1655
EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005	view	2101
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000	view	1846
EAM_Dynamo_MendelevKing_2008_Cu__MO_748636486270_005	view	1655
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	1719
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	1846
EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005	view	2260
EAM_Dynamo_MishinMehlPapaconstantopoulos_2001_Cu__MO_346334655118_005	view	1401
EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005	view	1592
EAM_Dynamo_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005	view	1910
EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005	view	1783
EAM_Dynamo_ZhouJohnsonWadley_2004_Cu__MO_127245782811_005	view	1783
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000	view	2101
EAM_Dynamo_ZhouWadleyJohnson_2001_Cu__MO_380822813353_000	view	2833
EAM_Dynamo_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_000	view	2101
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Cu__MO_759493141826_000	view	2069
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_CuTa__MO_950828638160_000	view	2006

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	11875

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	3629
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_003	view	1401
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cu__MO_173787283511_003	view	2101

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	1942
Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000	view	3184
Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000	view	3088
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000	view	177454
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CuH__SM_404135993060_000	view	7768
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_000	view	9041
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Cu__SM_239791545509_000	view	2069
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Cu__SM_316120381362_000	view	2006
Sim_LAMMPS_MEAM_Wagner_2007_Cu__SM_521856783904_000	view	2133

Errors

EAM_Dynamo__MD_120291908751_005

Model	Error Categories	Link to Error page
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000	other	view
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000	other	view
EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000	other	view
EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000	other	view
EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_000	other	view

MEAM_LAMMPS__MD_249792265679_002

Model	Error Categories	Link to Error page
MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002	other	view
MEAM_LAMMPS_AsadiZaeemNouranian_2015_Cu__MO_390178379548_002	other	view
MEAM_LAMMPS_EtesamiAsadi_2018_Cu__MO_227887284491_002	other	view
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002	other	view
MEAM_LAMMPS_JeongParkDo_2018_PdCu__MO_353393547686_002	other	view
MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_002	other	view
MEAM_LAMMPS_KimLee_2008_CuZr__MO_407917731909_001	other	view
MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_002	other	view
MEAM_LAMMPS_LeeShim_2004_NiCu__MO_409065472403_002	other	view
MEAM_LAMMPS_LeeShimBaskes_2003_Cu__MO_087820130586_001	other	view
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_002	other	view
MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002	other	view
MEAM_LAMMPS_Wagner_2007_Cu__MO_313717476091_002	other	view
MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_694335101831_002	other	view
MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_849011491644_002	other	view
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_002	other	view
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_002	other	view

Morse_Shifted__MD_552566534109_004

Model	Error Categories	Link to Error page
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cu__MO_151002396060_004	other	view
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_004	other	view
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cu__MO_173787283511_004	other	view

SNAP__MD_536750310735_000

Model	Error Categories	Link to Error page
SNAP_LiHuChen_2018_Cu__MO_529419924683_000	other	view
SNAP_ZuoChenLi_2019_Cu__MO_931672895580_000	other	view
SNAP_ZuoChenLi_2019quadratic_Cu__MO_265210066873_000	other	view

No Driver

Model	Error Categories	Link to Error page
EAM_Mendelev_2019_CuZr__MO_945018740343_000	other	view
EAM_NN_Johnson_1988_Cu__MO_887933271505_003	other	view

Files

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

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ElasticConstantsHexagonal_hcp_Cu__TE_198002759922_004.txz	Tar+XZ	Linux and OS X archive
ElasticConstantsHexagonal_hcp_Cu__TE_198002759922_004.zip	Zip	Windows archive

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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

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