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EquilibriumCrystalStructure_A_hP2_194_c_Pb__TE_889696376580_001

Title
A single sentence description.
Equilibrium crystal structure and energy for Pb in AFLOW crystal prototype A_hP2_194_c v001
Description Computes the equilibrium crystal structure and energy for Pb in AFLOW crystal prototype A_hP2_194_c 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, c/a. The initial guess for these parameters is:
3.5121, 1.6714786, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Pb1_ICSD_54313/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:055737471eb701c7
Species
The supported atomic species.
Pb
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_889696376580_001
Extended KIM ID
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EquilibriumCrystalStructure_A_hP2_194_c_Pb__TE_889696376580_001
Citable Link https://openkim.org/cite/TE_889696376580_001
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_001
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
Programming Language(s)
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100.00% Python
Previous Version EquilibriumCrystalStructure_A_hP2_194_c_Pb__TE_889696376580_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)
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EAM_Dynamo_WangZhuXiang_2018pot2_Pb__MO_961101070310_000 view 74872
EAM_Dynamo_ZhouJohnsonWadley_2004_Pb__MO_116920074573_005 view 75019
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Pb__MO_988703794028_000 view 75461
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 77964
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_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_002 view 74504
MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_002 view 75682
MEAM_LAMMPS_LeeShimBaskes_2003_Pb__MO_019208265157_001 view 76050
Morse_Shifted__MD_552566534109_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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Pb__MO_370271093517_004 view 68173
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Pb__MO_534638645497_004 view 59706
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Pb__MO_958424213898_004 view 61694





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