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ElasticConstantsCubic_sc_W__TE_403249981369_006

Title
A single sentence description.
Elastic constants for sc W at zero temperature v006
Description Given the zero-pressure, zero-temperature lattice constant of sc 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 tadmor
Maintainer tadmor
Author Junhao Li and Ellad Tadmor
Publication Year 2019
Item Citation

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 sc W at zero temperature v006. OpenKIM; 2019.

[3] Li J, Tadmor E. 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_403249981369_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_sc_W__TE_403249981369_006
Citable Link https://openkim.org/cite/TE_403249981369_006
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_sc_W__TE_403249981369_005


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_Ackland_2003_W__MO_141627196590_005 view 1599
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 view 1919
EAM_Dynamo_BonnyGrigorev1Terentyev_2017_W__MO_234187151804_000 view 1567
EAM_Dynamo_BonnyTerentyev_2014EAM1_W__MO_292520929154_000 view 1791
EAM_Dynamo_BonnyTerentyev_2014EAM2_W__MO_626183701337_000 view 1855
EAM_Dynamo_HanZepedaAckland_2003_W__MO_286137913440_000 view 1695
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM2_W__MO_204305659515_000 view 1951
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM3_W__MO_706622909913_000 view 2047
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM4__MO_046576227003_000 view 2175
EAM_Dynamo_ZhouJohnsonWadley_2004_W__MO_524392058194_005 view 3903
EAM_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_000 view 2175
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_W__MO_914556822329_000 view 2239
EAM_MagneticCubic__MD_620624592962_002
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_MagneticCubic_DerletNguyenDudarev_2007_W__MO_195478838873_002 view 1759
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 4446
Morse_Shifted__MD_552566534109_004
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_W__MO_646516726498_004 view 39671
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_W__MO_489351836217_004 view 5594
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_W__MO_390128289865_004 view 6234
SNAP__MD_536750310735_000
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)
SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 view 3133
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 10364
Sim_LAMMPS_MEAM_Lenosky_2017_W__SM_631352869360_000 view 9725
Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_W__SM_163270462402_000 view 2303


Errors

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view




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ElasticConstantsCubic__TD_011862047401_006.txz Tar+XZ Linux and OS X archive
ElasticConstantsCubic__TD_011862047401_006.zip Zip Windows archive

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