Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v000

I Nikiforov; Ellad B. Tadmor; Daniel S. Karls; Moon-ki Choi

Jump to: Models | Files | Wiki

EquilibriumCrystalStructure_A_hP2_194_c_Fe__TE_179376621761_000

There is a newer version of this item. See EquilibriumCrystalStructure_A_hP2_194_c_Fe__TE_179376621761_002

Title A single sentence description.	Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v000
Description	Computes the equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, c/a. The initial guess for these parameters is: 2.4403, 1.5759538, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Fe1_ICSD_53450/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:1b1cbd9ccbae17dd
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	I Nikiforov
Maintainer	I Nikiforov
Developer	I Nikiforov Ellad B. Tadmor Daniel S. Karls Moon-ki Choi
Published on KIM	2023
How to Cite	Click here to download this citation in BibTeX format.
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_179376621761_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.	EquilibriumCrystalStructure_A_hP2_194_c_Fe__TE_179376621761_000
Citable Link	https://openkim.org/cite/TE_179376621761_000
KIM Item Type	Test
Driver	EquilibriumCrystalStructure__TD_457028483760_000
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt
KIM API Version	2.3
Simulator Name The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.	ase

Models

EAM_Dynamo__MD_120291908751_005

Model	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_AcklandBaconCalder_1997_Fe__MO_142799717516_005	view	65455
EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 This Model has a disclaimer This potential is intended specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms. Note that the Fe part is not the same as 2003 Fe potential by Mendelev from [M.I. Mendelev, S. Han, D.J. Srolovitz, G.J. Ackland, D.Y. Sun and M. Asta, Phil. Mag. 83, 3977-3994 (2003).], which is available as https://openkim.org/cite/MO_769582363439_004.	view	65872
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000	view	66211
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000	view	75092
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000	view	60001
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005	view	67142
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005	view	63755
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000	view	79906
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000	view	68835
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000	view	78693
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000	view	79419
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000	view	58602
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005	view	78774
EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000	view	78921
EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000	view	63276
EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_000	view	77479
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000	view	75682
EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005	view	75387
EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000 This Model has a disclaimer Note that there is a typographical error in the table of parameters for this potential in the paper describing it [1]. This is potential is suitable for the simulation of the bcc Fe or solidification. For simulation of the fcc phase, one can use the Fe part from the Fe-Ni-Cr potential developed by Mendelev instead ().	view	50504
EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005 This Model has a disclaimer Note that there is a typographical error in the table of parameters for this potential in the paper describing it [1]. This is potential is suitable for the simulation of the bcc Fe or solidification. For simulation of the fcc phase, one can use the Fe part from the Fe-Ni-Cr potential developed by Mendelev instead (https://openkim.org/id/EAM_Dynamo__MD_120291908751_005).	view	56246
EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 This Model has a disclaimer Note that there is a typographical error in the table of parameters for this potential in the paper describing it [1]. This is potential is suitable for the simulation of the bcc Fe or solidification. For simulation of the fcc phase, one can use the Fe part from the Fe-Ni-Cr potential developed by Mendelev instead (https://openkim.org/id/EAM_Dynamo__MD_120291908751_005).	view	56688
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005	view	75535
EAM_Dynamo_Olsson_2009_Fe__MO_024705128470_000	view	73547
EAM_Dynamo_SunZhangMendelev_2022_Fe__MO_044341472608_000	view	80344
EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000	view	70013
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000	view	72737
EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005	view	66332
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Fe__MO_681088298208_000	view	75202

EAM_Magnetic2GQuintic__MD_543355979582_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)
EAM_Magnetic2GQuintic_ChiesaDerletDudarev_2011_Fe__MO_140444321607_002		view	115393

EAM_MagneticCubic__MD_620624592962_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)
EAM_MagneticCubic_DudarevDerlet_2005_Fe__MO_135034229282_002		view	72884

LJ__MD_414112407348_003

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)
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 This Model has a disclaimer This model was automatically fit using Lorentz-Berthelot mixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown.		view	88492

MEAM_LAMMPS__MD_249792265679_001

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_SaLee_2008_NbFe__MO_162036141261_001		view	53522

MEAM_LAMMPS__MD_249792265679_002

Model	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_AsadiZaeemNouranian_2015_Fe__MO_492310898779_002	view	63595
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002	view	70288
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002	view	58602
MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_002	view	56909
MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_002	view	61178
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002	view	78573
MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_002	view	56982
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002	view	69304
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002	view	64639
MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_002	view	69939
MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_002	view	66658
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002	view	68886
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002	view	46455
MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_001	view	62504
MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_002	view	53448
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002	view	60222
MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002	view	56541
MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001	view	69866
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_002	view	56025
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002	view	54700
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001	view	56099
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002	view	65305
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002	view	68909
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002	view	64565

Morse_Shifted__MD_552566534109_004

Model	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_1959HighCutoff_Fe__MO_147603128437_004	view	73879
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_004	view	62798
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_004	view	66111

Tersoff_LAMMPS__MD_077075034781_005

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)
Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000		view	69324

No Driver

Model	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)
MJ_MorrisAgaLevashov_2008_Fe__MO_857282754307_003	view	64860
Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000	view	77817
Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000	view	2026995
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001	view	121106
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001	view	84969
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000	view	99314
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_001	view	81527
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_001	view	68762
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000	view	68320
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000	view	86578
Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001	view	76786
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001	view	71191
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000	view	98177
Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000	view	82308

Errors

EAM_Dynamo__MD_120291908751_005

Model	Error Categories	Link to Error page
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000	other	view

EAM_MagneticCubic__MD_620624592962_002

Model	Error Categories	Link to Error page
EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002	other	view

MEAM_LAMMPS__MD_249792265679_002

Model	Error Categories	Link to Error page
MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_002	other	view

Tersoff_LAMMPS__MD_077075034781_005

Model	Error Categories	Link to Error page
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_004	other	view

No Driver

Model	Error Categories	Link to Error page
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000	other	view
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000	other	view
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001	other	view
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000	other	view

Files

LICENSE
Makefile
kimprovenance.edn
kimspec.edn
pipeline.stdin.tpl
requirements.txt
runner

Download

EquilibriumCrystalStructure_A_hP2_194_c_Fe__TE_179376621761_000.txz	Tar+XZ	Linux and OS X archive
EquilibriumCrystalStructure_A_hP2_194_c_Fe__TE_179376621761_000.zip	Zip	Windows archive

Download Dependency

This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_000 appear below.

EquilibriumCrystalStructure__TD_457028483760_000.txz	Tar+XZ	Linux and OS X archive
EquilibriumCrystalStructure__TD_457028483760_000.zip	Zip	Windows archive

Wiki

Wiki is ready to accept new content.