Elastic constants for bcc Ta at zero temperature v006

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ElasticConstantsCubic_bcc_Ta__TE_391736780667_006

Title A single sentence description.	Elastic constants for bcc Ta at zero temperature v006
Description	Given the zero-pressure, zero-temperature lattice constant of bcc Ta, 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.	Ta
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	Computer-generated

Contributor	Ellad B. Tadmor
Maintainer	Ellad B. Tadmor
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, Tadmor E. Elastic constants for bcc Ta at zero temperature v006 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_391736780667_006 [3] Tadmor EB, Li J. Elastic constants for cubic crystals at zero temperature and pressure v006. OpenKIM; 2019. doi:10.25950/5853fb8f [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_391736780667_006
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.	ElasticConstantsCubic_bcc_Ta__TE_391736780667_006
Citable Link	https://openkim.org/cite/TE_391736780667_006
KIM Item Type	Test
Driver	ElasticConstantsCubic__TD_011862047401_006
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-cubic-crystal-npt tag:staff@noreply.openkim.org,2014-05-21:property/elastic-constants-isothermal-cubic-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	ElasticConstantsCubic_bcc_Ta__TE_391736780667_005

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_ChenFangLiu_2019_WTa__MO_645806019892_000	view	26799
EAM_Dynamo_LiSiegelAdams_2003_Ta__MO_103054252769_005	view	5022
EAM_Dynamo_RaveloGermannGuerrero_2013Ta1_Ta__MO_816821594689_000	view	1855
EAM_Dynamo_RaveloGermannGuerrero_2013Ta2_Ta__MO_330376344314_000	view	2271
EAM_Dynamo_ZhouJohnsonWadley_2004_Ta__MO_130046220009_005	view	2175
EAM_Dynamo_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_000	view	2079
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_CuTa__MO_950828638160_000	view	1663
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ta__MO_568033730744_000	view	2079

EAM_MagneticCubic__MD_620624592962_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)
EAM_MagneticCubic_DerletNguyenDudarev_2007_Ta__MO_261274272789_002		view	1983

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	5822

MEAM_LAMMPS__MD_249792265679_002

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)
MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002	view	37767
MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002	view	62163
MEAM_LAMMPS_LeeBaskesKim_2001_Ta__MO_644143102837_001	view	18768
MEAM_LAMMPS_ParkFellingerLenosky_2012_Ta__MO_105449194206_002	view	12840

SNAP__MD_536750310735_000

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)
SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 This Model has a disclaimer This potential is designed for Nb-Mo-Ta-W chemistries, including the elementary, binary, ternary and quaternary systems. The potential was trained using LAMMPS version 17Nov2016. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.		view	11529
SNAP_ThompsonSwilerTrott_2015_Ta__MO_359768485367_000		view	2882

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)
Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000	view	4319
Sim_LAMMPS_Hybrid_DuanXieGuo_2019__SM_016305073020_000	view	19158
Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_000	view	2623
Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_Ta__SM_907764821792_000	view	2751
Sim_LAMMPS_Polymorphic_Zhou_2004_CuTa__SM_453737875254_000	view	3231

Errors

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Files

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

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ElasticConstantsCubic_bcc_Ta__TE_391736780667_006.txz	Tar+XZ	Linux and OS X archive
ElasticConstantsCubic_bcc_Ta__TE_391736780667_006.zip	Zip	Windows archive

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ElasticConstantsCubic__TD_011862047401_006.zip	Zip	Windows archive

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