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ElasticConstantsCubic_diamond_W__TE_395068339131_000

Title
A single sentence description.
Elastic constants for diamond W at zero temperature v000
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 short statement of applicability which will accompany any results computed using it. A developer can use the disclaimer to inform users of the intended use of this KIM Item.
Computer-generated
Contributor tadmor
Maintainer tadmor
Author Junhao Li and Ellad Tadmor
Publication Year 2019
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Huntington HB (1958) The Elastic Constants of Crystals. Solid State Physics 7:213–351. doi:10.1016/S0081-1947(08)60553-6

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
TE_395068339131_000
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_000
Citable Link https://openkim.org/cite/TE_395068339131_000
KIM Item TypeTest
DriverElasticConstantsCubic__TD_011862047401_005
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


Models

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 188884
Sim_LAMMPS_MEAM_Lenosky_2017_W__SM_631352869360_000 view 10813
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 2021
EAM_Dynamo_BonnyGrigorev1Terentyev_2017_W__MO_234187151804_000 view 4684
EAM_Dynamo_BonnyTerentyev_2014EAM1_W__MO_292520929154_000 view 3914
EAM_Dynamo_BonnyTerentyev_2014EAM2_W__MO_626183701337_000 view 3754
EAM_Dynamo_HanZepedaAckland_2003_W__MO_286137913440_000 view 2150
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM2_W__MO_204305659515_000 view 3850
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM4__MO_046576227003_000 view 3754
EAM_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_000 view 6802
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_W__MO_914556822329_000 view 5711
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 2952
Morse_Shifted__MD_552566534109_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)
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_W__MO_489351836217_003 view 9112





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ElasticConstantsCubic__TD_011862047401_005.zip Zip Windows archive

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