Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v000

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

Jump to: Models | Files | Wiki

EquilibriumCrystalStructure_A_tP28_136_f2ij_Fe__TE_044607792053_000

There is a newer version of this item. See EquilibriumCrystalStructure_A_tP28_136_f2ij_Fe__TE_044607792053_002

Title A single sentence description.	Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v000
Description	Computes the equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij 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, x1, x2, y2, x3, y3, x4, z4. The initial guess for these parameters is: 9.1302, 0.52295678, 0.40120284, 0.47392804, 0.13606103, 0.75454574, 0.045896927, 0.20358403, 0.25196735, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TET/Fe1_ICSD_165727/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:74ad301f0597efeb
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_044607792053_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_tP28_136_f2ij_Fe__TE_044607792053_000
Citable Link	https://openkim.org/cite/TE_044607792053_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	146137
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	241111
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000	view	155266
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000	view	222611
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005	view	142308
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005	view	176836
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000	view	286693
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000	view	131192
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000	view	122725
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000	view	250221
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000	view	213131
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005	view	178382
EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000	view	145032
EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000	view	213573
EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_000	view	260575
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000	view	158579
EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005	view	101744
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	158210
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	85621
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005	view	91731
EAM_Dynamo_Olsson_2009_Fe__MO_024705128470_000	view	153656
EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000	view	231095
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000	view	231036
EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005	view	160051
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Fe__MO_681088298208_000	view	220453

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	236128

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	244672
EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002		view	254250

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	260655

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	145621
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002	view	263151
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002	view	276907
MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_002	view	194505
MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_002	view	139732
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002	view	331292
MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_002	view	188069
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002	view	246492
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002	view	310679
MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_002	view	191411
MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_002	view	207911
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002	view	163164
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002	view	118529
MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_001	view	170962
MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_002	view	190446
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002	view	169401
MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002	view	201506
MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001	view	231215
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_002	view	183225
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002	view	184861
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001	view	187143
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002	view	192518
MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_002	view	213499
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002	view	256557
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002	view	211800

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	258914
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_004	view	236864
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_004	view	117425

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	181524

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	118750
Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000	view	368977
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001	view	504302
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001	view	464619
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000	view	172125
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_001	view	137008
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_001	view	275942
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000	view	357501
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000	view	298052
Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001	view	331341
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001	view	322163
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000	view	531673
Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000	view	207610
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000	view	225675

Errors

EAM_Dynamo__MD_120291908751_005

Model	Error Categories	Link to Error page
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000	other	view
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005	other	view
EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000	other	view
EAM_Dynamo_Olsson_2009_Fe__MO_024705128470_000	other	view
EAM_Dynamo_SunZhangMendelev_2022_Fe__MO_044341472608_000	other	view
EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005	other	view

MEAM_LAMMPS__MD_249792265679_001

Model	Error Categories	Link to Error page
MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_001	other	view
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_001	other	view
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_001	other	view
MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_000	other	view
MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_001	other	view
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_001	other	view

MEAM_LAMMPS__MD_249792265679_002

Model	Error Categories	Link to Error page
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_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_Buckingham_Vaari_2015_FeO__SM_672759489721_000	other	view
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000	other	view
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001	other	view

Files

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

Download

EquilibriumCrystalStructure_A_tP28_136_f2ij_Fe__TE_044607792053_000.txz	Tar+XZ	Linux and OS X archive
EquilibriumCrystalStructure_A_tP28_136_f2ij_Fe__TE_044607792053_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.