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LatticeConstantHexagonalEnergy_hcp_Fe__TE_035924073553_005

Title
A single sentence description.
Equilibrium lattice constants for hcp Fe v005
Description Computes the equilibrium lattice constants for hcp Fe at zero temperature and pressure using simplex minimization.
Species
The supported atomic species.
Fe
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer generated
Contributor karls
Maintainer karls
Author Daniel S. Karls and Junhao Li
Publication Year 2019
Item Citation

This Test is archived in OpenKIM [1-4].

[1] Karls DS, Li J. Equilibrium lattice constants for hcp Fe v005. OpenKIM; 2019.

[2] Karls DS, Li J. Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005. OpenKIM; 2019. doi:10.25950/c339ca32

[3] 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

[4] 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.
Short KIM ID
The unique KIM identifier code.
TE_035924073553_005
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.
LatticeConstantHexagonalEnergy_hcp_Fe__TE_035924073553_005
Citable Link https://openkim.org/cite/TE_035924073553_005
KIM Item TypeTest
DriverLatticeConstantHexagonalEnergy__TD_942334626465_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
Previous Version LatticeConstantHexagonalEnergy_hcp_Fe__TE_035924073553_004


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_AcklandBaconCalder_1997_Fe__MO_142799717516_005 view 19834
EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 view 34669
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 view 22795
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 view 23145
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 27825
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 view 28079
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 view 26488
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 view 31008
EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000 view 35561
EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000 view 32441
EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_000 view 30244
EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 view 35306
EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000 view 28461
EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005 view 29544
EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 view 37949
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 view 32536
EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 view 26806
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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 21235
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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 23495
EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002 view 36198
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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 518545
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_1959HighCutoff_Fe__MO_147603128437_003 view 105059
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_003 view 26131
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_003 view 73605
Tersoff_LAMMPS__MD_077075034781_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)
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_002 view 18433
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)
MJ_MorrisAgaLevashov_2008_Fe__MO_857282754307_003 view 14040
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Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_000 view 897680
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 view 86053
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 view 28748
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_000 view 39859
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 48486
Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 view 45430
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 view 37917





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