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ElasticConstantsHexagonal_hcp_Fe__TE_092069407629_003

Title
A single sentence description.
Elastic constants for hcp Fe at zero temperature
Description Given the zero-pressure, zero-temperature lattice constants of hcp Fe, 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.
Fe
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 jl2922
Maintainer jl2922
Author Junhao Li
Publication Year 2018
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_092069407629_003
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_Fe__TE_092069407629_003
Citable Link https://openkim.org/cite/TE_092069407629_003
KIM Item TypeTest
DriverElasticConstantsHexagonal__TD_612503193866_003
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 ElasticConstantsHexagonal_hcp_Fe__TE_092069407629_002


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 15272
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_000 view 14182
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 view 4171
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 view 5872
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_000 view 5358
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 6545
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 4428
Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 view 4781
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 view 3786
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_AcklandBaconCalder_1997_Fe__MO_142799717516_005 view 3079
EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 view 2969
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 view 3702
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 view 3592
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 3372
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 view 4288
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 view 3482
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 view 3189
EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000 view 4032
EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000 view 4325
EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_000 view 3555
EAM_Dynamo_MendelevHan_Fe__MO_807997826449_000 view 3739
EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 view 3519
EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005 view 3335
EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 view 3959
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 view 4288
EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 view 3592
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Fe__MO_681088298208_000 view 3555
EAM_Magnetic2GQuintic__MD_543355979582_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_Magnetic2GQuintic_ChiesaDerletDudarev_2011_Fe__MO_140444321607_002 view 2566
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_DudarevDerlet_2005_Fe__MO_135034229282_002 view 3225
EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002 view 3262
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 28589
Morse_Shifted__MD_552566534109_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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Fe__MO_147603128437_002 view 6414
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_002 view 3922
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_002 view 5168
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)
Pair_Johnson_Fe__MO_857282754307_003 view 2712


Errors

  • No Errors associated with this Test




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ElasticConstantsHexagonal__TD_612503193866_003.txz Tar+XZ Linux and OS X archive
ElasticConstantsHexagonal__TD_612503193866_003.zip Zip Windows archive

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