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EquilibriumCrystalStructure_AB_cP2_221_a_b_AlFe__TE_777450969159_000

Title
A single sentence description.
Equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype AB_cP2_221_a_b v000
Description Computes the equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype AB_cP2_221_a_b 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 2 initial guesses for these parameters are:
1) 3.0271, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/CUB/Al1Fe1_ICSD_169548/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:0e83e73819e47bb2
2) 2.8666, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/CUB/Al1Fe1_ICSD_169549/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:890c4ee687ed3381
Species
The supported atomic species.
Al, Fe
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_777450969159_000
Extended KIM ID
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EquilibriumCrystalStructure_AB_cP2_221_a_b_AlFe__TE_777450969159_000
Citable Link https://openkim.org/cite/TE_777450969159_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


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_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 view 118014
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 view 105249
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 91069
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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 view 88124
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002 view 97326
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 view 97547
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_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 116478


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