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EquilibriumCrystalStructure_AB_tP2_123_a_d_NiPt__TE_345709913229_001

Title
A single sentence description.
Equilibrium crystal structure and energy for NiPt in AFLOW crystal prototype AB_tP2_123_a_d v001
Description Computes the equilibrium crystal structure and energy for NiPt in AFLOW crystal prototype AB_tP2_123_a_d 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:
2.7699, 1.2938373, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TET/Ni1Pt1_ICSD_646300/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:2e7b2d0fa9961d9d
Species
The supported atomic species.
Ni, Pt
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_345709913229_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_AB_tP2_123_a_d_NiPt__TE_345709913229_001
Citable Link https://openkim.org/cite/TE_345709913229_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)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python
Previous Version EquilibriumCrystalStructure_AB_tP2_123_a_d_NiPt__TE_345709913229_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 69203
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_KimSeolJi_2017_PtNi__MO_020840179467_002 view 68982





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