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EquilibriumCrystalStructure_A_cF4_225_a_Co__TE_294888984716_000

Title
A single sentence description.
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_cF4_225_a v000
Description Computes the equilibrium crystal structure and energy for Co 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:
3.5722, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/FCC/Co1_ICSD_622437/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:a7bf7e2912be957b
Species
The supported atomic species.
Co
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_294888984716_000
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_Co__TE_294888984716_000
Citable Link https://openkim.org/cite/TE_294888984716_000
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_000
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


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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)
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EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 view 87903
EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000 view 85915
EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 view 84958
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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_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 view 90480
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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)
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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)
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MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002 view 61915
MEAM_LAMMPS_JeongParkDo_2018_PdCo__MO_101997554790_002 view 68025
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 view 59853
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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_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 view 71780
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