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VacancyFormationMigration_fcc_Pd__TE_823106475257_001

Title
A single sentence description.
Vacancy formation and migration energy for fcc Pd
Description Computes relaxed monovacancy formation and migration energy 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 originally published in [1] is archived in OpenKIM [2-5].

[1] Jónsson H, Mills G, Jacobsen KW. Nudged elastic band method for finding minimum energy paths of transitions. In: Classical and quantum dynamics in condensed phase simulations. 1998. p. 385–404. doi:10.1142/9789812839664_0016

[2] Li J. Vacancy formation and migration energy for fcc Pd [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_823106475257_001

[3] Li J, Fuemmeler E. Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001. OpenKIM; 2023. doi:10.25950/c27ba3cd

[4] 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

[5] 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_823106475257_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.
VacancyFormationMigration_fcc_Pd__TE_823106475257_001
Citable Link https://openkim.org/cite/TE_823106475257_001
KIM Item TypeTest
DriverVacancyFormationMigration__TD_554849987965_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 VacancyFormationMigration_fcc_Pd__TE_823106475257_000


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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)
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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 1615013
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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)
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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 4451169
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MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_002 view 3933764
MEAM_LAMMPS_JeongParkDo_2018_PdMo__MO_356501945107_002 view 4055753
MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_002 view 3716068
MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_002 view 4758903
MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_002 view 4745209
MEAM_LAMMPS_LeeShimBaskes_2003_Pd__MO_307252285625_001 view 3338763
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 9934424





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VacancyFormationMigration__TD_554849987965_001.txz Tar+XZ Linux and OS X archive
VacancyFormationMigration__TD_554849987965_001.zip Zip Windows archive
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