Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a v001

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

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EquilibriumCrystalStructure_A_cI2_229_a_Ni__TE_796628326657_001

There is a newer version of this item. See EquilibriumCrystalStructure_A_cI2_229_a_Ni__TE_796628326657_002

Title A single sentence description.	Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a v001
Description	Computes the equilibrium crystal structure and energy for Ni 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: 2.7844, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCC/Ni1_ICSD_183264/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:bfdbcd4abaaf6e79
Species The supported atomic species.	Ni
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_796628326657_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_Ni__TE_796628326657_001
Citable Link	https://openkim.org/cite/TE_796628326657_001
KIM Item Type	Test
Driver	EquilibriumCrystalStructure__TD_457028483760_001
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
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_Ni__TE_796628326657_000

Models

EAM_CubicNaturalSpline__MD_853402641673_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_CubicNaturalSpline_AngeloMoodyBaskes_1995_Ni__MO_800536961967_003		view	77817

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_AcklandTichyVitek_1987_Ni__MO_977363131043_005	view	59412
EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000	view	65081
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_000	view	69056
EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005	view	56025
EAM_Dynamo_BelandLuOsetskiy_2016_CoNi__MO_871937946490_000	view	61988
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000	view	72074
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000	view	69130
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005	view	63534
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005	view	73989
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000	view	58823
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000	view	58381
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000	view	65301
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000	view	69351
EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000	view	72663
EAM_Dynamo_Foiles_1985_Ni__MO_010059867259_000	view	63093
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_000	view	78774
EAM_Dynamo_FoilesHoyt_2006_Ni__MO_776437554506_000	view	76344
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000	view	81424
EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_005	view	61399
EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005	view	82676
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005	view	61988
EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_005	view	77596
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 This Model has a disclaimer This potential was developed to accurately reproduce properties of a single phase of the Ni-Al system, namely, B2-NiAl. Properties of other phases of this system are reproduced less accurately. Application of this particular potential to simulations of pure Ni or pure Al is not recommended.	view	82455
EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005	view	76713
EAM_Dynamo_PanBorovikovMendelev_2108_AgNi__MO_222110751402_000	view	63829
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 This Model has a disclaimer The paper reporting on this potential (G.P. Purja Pun and Y. Mishin, "Development of an interatomic potential for the Ni-Al system," Phil. Mag. 89, 3245 (2009)) contains an error in Table 6. The generalized stacking fault energies in Ni3Al listed in this table are incorrect. The correct energies computed with the new potential are (in J/m2): APB (111) 180 CSF (111) 229 SISF (111) 21 APB (100) 20	view	77007
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000	view	82308
EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000	view	66479
EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000	view	69277
EAM_Dynamo_StollerTammBeland_2016_Ni__MO_103383163946_000	view	61326
EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003	view	76050
EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000	view	80614
EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000	view	78259
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000	view	70823
EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_005	view	76271
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ni__MO_593762436933_000	view	61399

EAM_IMD__MD_113599595631_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)
EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003		view	86210
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003		view	81130

EMT_Asap__MD_128315414717_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)
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001		view	79878
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ni__MO_108408461881_001		view	77522

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	74872

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_Ni__MO_700541006254_002	view	62209
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002	view	71633
MEAM_LAMMPS_ChoiKimSeol_2017_NiMn__MO_348689608050_002	view	64712
MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002	view	50945
MEAM_LAMMPS_EtesamiAsadi_2018_Ni__MO_937008984446_002	view	55363
MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_002	view	56614
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002	view	64344
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002	view	63534
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002	view	63240
MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_002	view	57424
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002	view	54847
MEAM_LAMMPS_KoShimLee_2011_NiH__MO_091278480940_002	view	60663
MEAM_LAMMPS_LeeShim_2004_NiCu__MO_409065472403_002	view	60148
MEAM_LAMMPS_LeeShimBaskes_2003_Ni__MO_000553624872_001	view	54258
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001	view	62062
MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002	view	63461
MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_002	view	53228
MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002	view	56393
MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_002	view	76197
MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_002	view	79363
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002	view	79216
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002	view	80320

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_Ni__MO_381861218831_004	view	62283
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ni__MO_322509103239_004	view	65743
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_004	view	80173

SNAP__MD_536750310735_000

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)
SNAP_LiHuChen_2018_Ni__MO_913991514986_000 This Model has a disclaimer This potential is designed for Ni fcc systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 17Nov2016. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.	view	78774
SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 This Model has a disclaimer This potential is designed for Ni-Mo chemistries, including both the elementary and binary systems. The potential was trained using LAMMPS version 17Nov2016. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.	view	76197
SNAP_ZuoChenLi_2019_Ni__MO_365106510449_000 This Model has a disclaimer This potential is designed for Ni fcc systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 12Dec2018. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.	view	79510
SNAP_ZuoChenLi_2019quadratic_Ni__MO_263593395744_000 This Model has a disclaimer This potential is designed for Ni fcc systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 12Dec2018. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.	view	79216

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)
Sim_LAMMPS_ADP_MishinMehlPapaconstantopoulos_2005_Ni__SM_477692857359_000	view	92099
Sim_LAMMPS_ADP_XuWangQian_2022_NiPd__SM_559286646876_000	view	83191
Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000	view	89891
Sim_LAMMPS_Buckingham_FisherMatsubara_2005_NiO__SM_337243826931_000	view	1074049
Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001	view	81424
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Ni__SM_078420412697_001	view	68099
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Ni__SM_333792531460_001	view	67657
Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000	view	74430
Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000	view	89670
Sim_LAMMPS_MEAM_Wagner_2007_Ni__SM_168413969663_000	view	72737
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000	view	106455

Errors

EAM_Dynamo__MD_120291908751_005

Model	Error Categories	Link to Error page
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000	other	view

No Driver

Model	Error Categories	Link to Error page
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000	other	view

Files

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

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