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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.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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
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Citable Link https://openkim.org/cite/TD_034540307932_000
KIM Item TypeTest Driver
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KIM API Version1.9.0
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100.00% Shell

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