Jump to: Models | Files | Wiki

EquilibriumCrystalStructure_A_cI2_229_a_Fe__TE_676715610239_001

Title
A single sentence description.
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v001
Description Computes the equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a 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. The initial guess for these parameters is:
2.9647, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCC/Fe1_ICSD_631722/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:013520750f49cbea
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_676715610239_001
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_cI2_229_a_Fe__TE_676715610239_001
Citable Link https://openkim.org/cite/TE_676715610239_001
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_001
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3
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 EquilibriumCrystalStructure_A_cI2_229_a_Fe__TE_676715610239_000


EAM_Dynamo__MD_120291908751_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)
EAM_Dynamo_AcklandBaconCalder_1997_Fe__MO_142799717516_005 view 91952
EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 view 78995
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 view 67289
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 view 77154
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 view 79584
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 71633
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 view 72222
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 view 51608
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 view 71265
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 view 69719
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 view 61252
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 view 65669
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 view 80025
EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000 view 80467
EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000 view 80467
EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_000 view 66479
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 view 79216
EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 view 70160
EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000 view 57792
EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005 view 56835
EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 view 70602
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 view 62504
EAM_Dynamo_Olsson_2009_Fe__MO_024705128470_000 view 76344
EAM_Dynamo_SunZhangMendelev_2022_Fe__MO_044341472608_000 view 70749
EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000 view 69130
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 view 74798
EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 view 77302
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Fe__MO_681088298208_000 view 73179
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 63314
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 57792
EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002 view 63976
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 view 78185
MEAM_LAMMPS__MD_249792265679_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)
MEAM_LAMMPS_AsadiZaeemNouranian_2015_Fe__MO_492310898779_002 view 69792
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 view 65890
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 view 75755
MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_002 view 80394
MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_002 view 68982
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 view 52197
MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_002 view 51976
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 view 60516
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 view 65522
MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_002 view 58528
MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_002 view 51534
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 view 52491
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 view 74062
MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_001 view 51682
MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_002 view 64197
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002 view 81792
MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 view 66995
MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001 view 64123
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_002 view 66111
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 view 65890
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 view 66185
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002 view 79437
MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_002 view 62136
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002 view 59485
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002 view 61841
Morse_Shifted__MD_552566534109_004
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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Fe__MO_147603128437_004 view 82749
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_004 view 66774
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_004 view 80394
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 47412
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_004 view 66258
No Driver
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)
MJ_MorrisAgaLevashov_2008_Fe__MO_857282754307_003 view 68025
Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 view 74062
Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 view 1069779
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 view 102259
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 view 99020
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 view 94529
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 view 85179
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_001 view 73252
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_001 view 57939
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 77596
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 67878
Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 view 66185
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 view 57203
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 view 109106
Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 view 60074
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 view 62430





This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_001 appear below.


EquilibriumCrystalStructure__TD_457028483760_001.txz Tar+XZ Linux and OS X archive
EquilibriumCrystalStructure__TD_457028483760_001.zip Zip Windows archive
Wiki is ready to accept new content.

Login to edit Wiki content