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ElasticConstantsCubic_diamond_W__TE_395068339131_001

Title
A single sentence description.
Elastic constants for diamond W at zero temperature v001
Description Given the zero-pressure, zero-temperature lattice constant of diamond W, 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.
W
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 diamond W at zero temperature v001 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_395068339131_001

[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_395068339131_001
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_diamond_W__TE_395068339131_001
Citable Link https://openkim.org/cite/TE_395068339131_001
KIM Item TypeTest
DriverElasticConstantsCubic__TD_011862047401_006
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 ElasticConstantsCubic_diamond_W__TE_395068339131_000


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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)
EAM_Dynamo_Ackland_2003_W__MO_141627196590_005 view 2111
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EAM_Dynamo_BonnyTerentyev_2014EAM2_W__MO_626183701337_000 view 7389
EAM_Dynamo_HanZepedaAckland_2003_W__MO_286137913440_000 view 2783
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM2_W__MO_204305659515_000 view 3871
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM4__MO_046576227003_000 view 4159
EAM_Dynamo_MasonNguyenManhBecquart_2017_W__MO_268730733493_000 view 21483
EAM_Dynamo_SetyawanGaoKurtz_2018_ReW__MO_680820064987_000 view 52069
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EAM_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_000 view 12028
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_W__MO_914556822329_000 view 6366
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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)
EAM_MagneticCubic_DerletNguyenDudarev_2007_W__MO_195478838873_002 view 6878
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_LeeBaskesKim_2001_W__MO_227263111062_001 view 21901
MEAM_LAMMPS_Lenosky_2017_W__MO_999198119251_002 view 34970
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MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002 view 152983
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_1959LowCutoff_W__MO_489351836217_004 view 24551
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 view 27320
No Driver
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)
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000 view 144334
Sim_LAMMPS_MEAM_Lenosky_2017_W__SM_631352869360_000 view 28342





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