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EquilibriumCrystalStructure_A_tP48_134_2m2n_B__TE_255371107614_001

Title
A single sentence description.
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_tP48_134_2m2n v001
Description Computes the equilibrium crystal structure and energy for B in AFLOW crystal prototype A_tP48_134_2m2n 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, x1, z1, x2, z2, x3, y3, z3, x4, y4, z4. The initial guess for these parameters is:
8.6368, 0.58008753, 0.62458439, 0.13261251, 0.49453239, 0.66973562, 0.57898652, 0.83369612, 0.65429097, 0.47700353, 0.83295245, 0.34095524, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TET/B1_ICSD_240995/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:e84cd18d210591c3
Species
The supported atomic species.
B
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_255371107614_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_tP48_134_2m2n_B__TE_255371107614_001
Citable Link https://openkim.org/cite/TE_255371107614_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_tP48_134_2m2n_B__TE_255371107614_000


Tersoff_LAMMPS__MD_077075034781_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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Tersoff_LAMMPS_DawLawsonBauschlicher_2011pot2_ZrB__MO_728716510644_000 view 214751
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 view 699542
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_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001 view 136272
Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 view 478901
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 view 1758205





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