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VacancyFormationEnergyRelaxationVolume_fcc_Pd__TE_634438191272_001

Title
A single sentence description.
Monovacancy formation energy and relaxation volume for fcc Pd
Description Computes unrelaxed and relaxed monovancany formation energies and relaxation volume for fcc Pd at zero temperature and zero pressure
Species
The supported atomic species.
Pd
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Junhao Li
Maintainer Daniel S. Karls
Developer Junhao Li
Published on KIM 2023
How to Cite

This Test is archived in OpenKIM [1-4].

[1] Li J. Monovacancy formation energy and relaxation volume for fcc Pd [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_634438191272_001

[2] Li J, Fuemmeler E. Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001. OpenKIM; 2023. doi:10.25950/fca89cea

[3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_634438191272_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.
VacancyFormationEnergyRelaxationVolume_fcc_Pd__TE_634438191272_001
Citable Link https://openkim.org/cite/TE_634438191272_001
KIM Item TypeTest
DriverVacancyFormationEnergyRelaxationVolume__TD_647413317626_001
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3.0
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 VacancyFormationEnergyRelaxationVolume_fcc_Pd__TE_634438191272_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_AdamsFoilesWolfer_1989Universal6_Pd__MO_169076431435_000 view 304936
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pd__MO_786012902615_000 view 365452
EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005 view 362139
EAM_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005 view 366998
EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000 view 382900
EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 view 579761
EAM_Dynamo_ZhouBarteltSills_2021_PdHHe__MO_865505436319_000 view 521307
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Pd__MO_993644691224_000 view 449453
EAM_Dynamo_ZhouZimmermanWong_2008_PdH__MO_114797992931_000 view 374581
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_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 view 651615
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 390925
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Pd__MO_066802556726_001 view 363317
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 25139855
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_JeongLee_2020_PdC__MO_068985622065_002 view 284764
MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002 view 310458
MEAM_LAMMPS_JeongParkDo_2018_PdCo__MO_101997554790_002 view 311856
MEAM_LAMMPS_JeongParkDo_2018_PdCu__MO_353393547686_002 view 289549
MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_002 view 319734
MEAM_LAMMPS_JeongParkDo_2018_PdMo__MO_356501945107_002 view 302507
MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_002 view 328568
MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_002 view 305893
MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_002 view 538608
MEAM_LAMMPS_LeeShimBaskes_2003_Pd__MO_307252285625_001 view 370090
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)
Sim_LAMMPS_ADP_XuWangQian_2022_NiPd__SM_559286646876_000 view 9327423


  • No Errors associated with this Test




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