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EquilibriumCrystalStructure_A_hP1_191_a_Ba__TE_337411260806_001

Title
A single sentence description.
Equilibrium crystal structure and energy for Ba in AFLOW crystal prototype A_hP1_191_a v001
Description Computes the equilibrium crystal structure and energy for Ba in AFLOW crystal prototype A_hP1_191_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, c/a. The initial guess for these parameters is:
4.2709, 0.92493385, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/Ba1_ICSD_89237/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:b3c7fbe7616c3b99
Species
The supported atomic species.
Ba
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_337411260806_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.
EquilibriumCrystalStructure_A_hP1_191_a_Ba__TE_337411260806_001
Citable Link https://openkim.org/cite/TE_337411260806_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_hP1_191_a_Ba__TE_337411260806_000


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 70602
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_Ba__MO_676977998912_004 view 62725
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ba__MO_143487634619_004 view 67804
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ba__MO_229241184339_004 view 44835


  • No Errors associated with this Test




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