Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cF4_225_a v001

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

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EquilibriumCrystalStructure_A_cF4_225_a_Cu__TE_837916119813_001

There is a newer version of this item. See EquilibriumCrystalStructure_A_cF4_225_a_Cu__TE_837916119813_002

Title A single sentence description.	Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cF4_225_a v001
Description	Computes the equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cF4_225_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: 3.6146, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/FCC/Cu1_ICSD_53755/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:09445425ebe8f536
Species The supported atomic species.	Cu
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_837916119813_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_cF4_225_a_Cu__TE_837916119813_001
Citable Link	https://openkim.org/cite/TE_837916119813_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_cF4_225_a_Cu__TE_837916119813_000

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_AcklandTichyVitek_1987_Cu__MO_179025990738_005	view	2465992
EAM_Dynamo_AcklandTichyVitek_1987v2_Cu__MO_762798677854_000	view	2296960
EAM_Dynamo_AcklandVitek_1990_Cu__MO_642748370624_000	view	63387
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Cu__MO_145873824897_000	view	69498
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005	view	61915
EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000	view	61694
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005	view	61105
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000	view	62062
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000	view	60590
EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000	view	61473
EAM_Dynamo_Foiles_1985_Cu__MO_831121933939_000	view	73768
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Cu__MO_666348409573_004	view	60148
EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000	view	66553
EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005	view	61252
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000	view	58749
EAM_Dynamo_MendelevKing_2013_Cu__MO_748636486270_005	view	69939
EAM_Dynamo_MendelevKramerBecker_2008_Cu__MO_945691923444_005 This Model has a disclaimer The potential was designed to simulate solidification in Cu. For simulation of solid properties, the version published in [M.I. Mendelev and A.H. King, Phil. Mag. 93, 1268-1278 (2013), KIM item https://doi.org/10.25950/34748b8d ] is better for this purpose. Other versions of this potentials with different SFE and USFE were published in: [M.I. Mendelev and A.H. King, Phil. Mag. 93, 1268-1278 (2013), KIM item https://doi.org/10.25950/34748b8d ], [V. Borovikov, M.I. Mendelev, A.H. King and R. LeSar, MSMSE 23, 055003 (2015)] and [V. Borovikov, M.I. Mendelev and A.H. King, MSMSE 24, 085017 (2016) KIM item https://doi.org/10.25950/e49bf93d ].	view	75093
EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 This Model has a disclaimer The potential was developed to simulate vitrification in the Cu64.5Zr35.5 alloy. Another model developed with improved fidelity to this vitrification process is [M.I. Mendelev, Y. Sun, F. Zhang C.Z. Wang and K.M. Ho, J. Chem. Phys. 151, 214502 (2019)], see https://openkim.org/id/MO_609260676108_000.	view	75903
EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005	view	83265
EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_000	view	76271
EAM_Dynamo_MishinMehlPapaconstantopoulos_2001_Cu__MO_346334655118_005	view	83486
EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005	view	83338
EAM_Dynamo_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005	view	75682
EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005	view	86357
EAM_Dynamo_ZhouJohnsonWadley_2004_Cu__MO_127245782811_005	view	63019
EAM_Dynamo_ZhouJohnsonWadley_2004_CuTa__MO_547744193826_000	view	67510
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Cu__MO_759493141826_000	view	58528
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000	view	80246
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuTa__MO_950828638160_000	view	71265
EAM_Dynamo_ZhouWadleyJohnson_2001_Cu__MO_380822813353_000	view	59044

EMT_Asap__MD_128315414717_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)
EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_001	view	78038
EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001	view	68099
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001	view	73694
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Cu__MO_396616545191_001	view	75240

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	87167

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_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002	view	75976
MEAM_LAMMPS_AsadiZaeemNouranian_2015_Cu__MO_390178379548_002	view	72884
MEAM_LAMMPS_EtesamiAsadi_2018_Cu__MO_227887284491_002	view	76860
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002	view	86799
MEAM_LAMMPS_JeongParkDo_2018_PdCu__MO_353393547686_002	view	67142
MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_002	view	79289
MEAM_LAMMPS_KimLee_2008_CuZr__MO_407917731909_001	view	80688
MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_002	view	77375
MEAM_LAMMPS_LeeShim_2004_NiCu__MO_409065472403_002	view	66479
MEAM_LAMMPS_LeeShimBaskes_2003_Cu__MO_087820130586_001	view	73547
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_002	view	65375
MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002	view	70087
MEAM_LAMMPS_Wagner_2007_Cu__MO_313717476091_002	view	69277
MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_694335101831_002	view	87019
MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_849011491644_002	view	87093
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_002	view	86725
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_002	view	84811

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_Cu__MO_151002396060_004	view	82970
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_004	view	60295
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cu__MO_173787283511_004	view	64123

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_Cu__MO_529419924683_000 This Model has a disclaimer This potential is designed for Cu 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	86725
SNAP_ZuoChenLi_2019_Cu__MO_931672895580_000 This Model has a disclaimer This potential is designed for Cu 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	87535
SNAP_ZuoChenLi_2019quadratic_Cu__MO_265210066873_000 This Model has a disclaimer This potential is designed for Cu 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	87093

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)
EAM_Mendelev_2019_CuZr__MO_945018740343_000	view	77154
EAM_NN_Johnson_1988_Cu__MO_887933271505_003	view	81866
Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000	view	94529
Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000	view	101449
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000	view	85915
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CuH__SM_404135993060_000	view	86651
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001	view	95265
Sim_LAMMPS_BOP_ZhouWardFoster_2018_AlCuH__SM_834012669168_000	view	96443
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Cu__SM_239791545509_000	view	94087
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Cu__SM_316120381362_001	view	89375
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000	view	91952
Sim_LAMMPS_MEAM_Wagner_2007_Cu__SM_521856783904_000	view	89891
Sim_LAMMPS_Polymorphic_Zhou_2004_CuTa__SM_453737875254_000	view	89964

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_ASAP_EMT_Rasmussen_AgAuCu__SM_847706399649_000	other	view
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000	other	view

Files

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

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EquilibriumCrystalStructure__TD_457028483760_001.zip	Zip	Windows archive

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