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LatticeConstant2DHexagonalEnergy__TD_034540307932_000

Title
A single sentence description.
Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers
Description This Test Driver computes the equilibrium lattice spacing and cohesive energy of a 2D hexagonal monolayer crystal using Polak-Ribiere conjugate gradient minimization in LAMMPS. Through pipeline.stdin.tpl, the user supplies the choice of structure type, an initial guess at the equilibrium lattice spacing and the two atomic species comprising the crystal.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor ilia Nikiforov
Maintainer ilia Nikiforov
Published on KIM 2016
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TD_034540307932_000
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.
LatticeConstant2DHexagonalEnergy__TD_034540307932_000
Citable Link https://openkim.org/cite/TD_034540307932_000
KIM Item TypeTest Driver
Properties
Properties as defined in kimspec.edn.
KIM API Version1.9.0
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Shell

Tests using this Test Driver



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